#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340088.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_4340088
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         'C38 H34 Ag2 N8 O6'
_chemical_formula_sum            'C38 H34 Ag2 N8 O6'
_chemical_formula_weight         914.47
_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                   23.2918(6)
_cell_length_b                   27.1541(8)
_cell_length_c                   31.0404(12)
_cell_measurement_reflns_used    42977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.75
_cell_volume                     19632.1(11)
_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      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30877
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7360
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         17776
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                14701
_reflns_number_total             17776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500908r_si_002.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 4340086--4340098.cif.'
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               4340088
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 0.7088(2) 0.3523(2) 0.3844(2) 0.0504(14) Uani 1 1 d . . .
C2 C 0.7043(2) 0.31898(19) 0.34538(19) 0.0413(11) Uani 1 1 d . B .
C3 C 0.7533(2) 0.3062(2) 0.3222(2) 0.0434(12) Uani 1 1 d . . .
H3 H 0.7898 0.3188 0.3303 0.052 Uiso 1 1 calc R B .
C4 C 0.7487(2) 0.2754(2) 0.28773(19) 0.0417(11) Uani 1 1 d . B .
C5 C 0.6963(2) 0.2569(2) 0.27382(19) 0.0436(12) Uani 1 1 d . . .
H5 H 0.6939 0.2367 0.2489 0.052 Uiso 1 1 calc R B .
C6 C 0.6470(2) 0.2688(2) 0.29747(18) 0.0406(11) Uani 1 1 d . B .
C7 C 0.6517(2) 0.30018(19) 0.33301(18) 0.0403(11) Uani 1 1 d . . .
H7 H 0.6183 0.3087 0.3489 0.048 Uiso 1 1 calc R B .
C8 C 0.8150(3) 0.1796(3) 0.2997(3) 0.077(3) Uani 1 1 d . . .
H8A H 0.8438 0.1534 0.2977 0.116 Uiso 1 1 calc R . .
H8B H 0.7775 0.1668 0.2907 0.116 Uiso 1 1 calc R . .
H8C H 0.8125 0.1912 0.3295 0.116 Uiso 1 1 calc R . .
C9 C 0.8317(3) 0.2209(2) 0.2713(2) 0.0493(13) Uani 1 1 d . B .
C10 C 0.8290(2) 0.2907(2) 0.23487(18) 0.0407(11) Uani 1 1 d . B .
C11 C 0.8089(2) 0.3388(2) 0.2190(2) 0.0455(12) Uani 1 1 d . . .
H11A H 0.8352 0.3508 0.1967 0.068 Uiso 1 1 calc R . .
H11B H 0.8079 0.3624 0.2429 0.068 Uiso 1 1 calc R . .
H11C H 0.7704 0.3353 0.2068 0.068 Uiso 1 1 calc R . .
C12 C 0.5766(3) 0.2141(3) 0.2613(2) 0.0531(15) Uani 1 1 d . B .
C13 C 0.5199(2) 0.1901(2) 0.2681(2) 0.0464(12) Uani 1 1 d . . .
C14 C 0.4847(3) 0.1999(3) 0.3041(2) 0.0517(14) Uani 1 1 d . . .
H14 H 0.4928 0.2274 0.3219 0.062 Uiso 1 1 calc R . .
C15 C 0.4383(3) 0.1697(3) 0.3138(2) 0.0558(15) Uani 1 1 d . . .
H15 H 0.4145 0.1771 0.3378 0.067 Uiso 1 1 calc R . .
C16 C 0.4267(3) 0.1290(2) 0.2884(2) 0.0560(15) Uani 1 1 d . . .
C17 C 0.4577(3) 0.1205(2) 0.2519(3) 0.0620(16) Uani 1 1 d . . .
H17 H 0.4472 0.0942 0.2333 0.074 Uiso 1 1 calc R . .
C18 C 0.5051(3) 0.1505(2) 0.2413(2) 0.0514(14) Uani 1 1 d . . .
H18 H 0.5269 0.1439 0.2161 0.062 Uiso 1 1 calc R . .
C19 C 0.3805(3) 0.0924(3) 0.3031(3) 0.071(2) Uani 1 1 d . . .
H19A H 0.3947 0.0735 0.3278 0.107 Uiso 1 1 calc R . .
H19B H 0.3714 0.0699 0.2794 0.107 Uiso 1 1 calc R . .
H19C H 0.3458 0.1105 0.3115 0.107 Uiso 1 1 calc R . .
C20 C 0.7420(2) 0.5880(2) 0.5920(2) 0.0482(13) Uani 1 1 d . B .
C21 C 0.7294(3) 0.6358(2) 0.6140(2) 0.0497(13) Uani 1 1 d . . .
C22 C 0.6758(3) 0.6443(3) 0.6334(2) 0.0558(15) Uani 1 1 d . . .
H22 H 0.6482 0.6186 0.6354 0.067 Uiso 1 1 calc R . .
C23 C 0.6641(3) 0.6903(3) 0.6495(2) 0.0605(17) Uani 1 1 d . . .
C24 C 0.7058(3) 0.7289(3) 0.6491(2) 0.0607(17) Uani 1 1 d . . .
H24 H 0.6971 0.7602 0.6611 0.073 Uiso 1 1 calc R . .
C25 C 0.7585(3) 0.7201(3) 0.6312(2) 0.0538(14) Uani 1 1 d . . .
C26 C 0.7699(3) 0.6741(2) 0.6122(2) 0.0503(13) Uani 1 1 d . . .
H26 H 0.8055 0.6689 0.5979 0.060 Uiso 1 1 calc R . .
C27A C 0.5914(6) 0.7796(5) 0.6241(5) 0.053(5) Uiso 0.51(3) 1 d P A 1
H27A H 0.5585 0.7934 0.6086 0.079 Uiso 0.51(3) 1 calc PR A 1
H27B H 0.6201 0.7681 0.6033 0.079 Uiso 0.51(3) 1 calc PR A 1
H27C H 0.6084 0.8051 0.6425 0.079 Uiso 0.51(3) 1 calc PR A 1
C27B C 0.5749(8) 0.7604(7) 0.6104(6) 0.067(6) Uiso 0.49(3) 1 d P A 2
H27D H 0.5422 0.7509 0.5925 0.100 Uiso 0.49(3) 1 calc PR A 2
H27E H 0.6107 0.7508 0.5960 0.100 Uiso 0.49(3) 1 calc PR A 2
H27F H 0.5746 0.7962 0.6147 0.100 Uiso 0.49(3) 1 calc PR A 2
C28 C 0.5710(4) 0.7355(3) 0.6525(3) 0.082(3) Uani 1 1 d . . .
C29 C 0.5813(3) 0.6752(2) 0.6996(2) 0.0497(13) Uani 1 1 d . . .
C30 C 0.6064(3) 0.6363(3) 0.7255(2) 0.0586(16) Uani 1 1 d . A .
H30A H 0.5861 0.6341 0.7531 0.088 Uiso 1 1 calc R . .
H30B H 0.6470 0.6436 0.7307 0.088 Uiso 1 1 calc R . .
H30C H 0.6031 0.6049 0.7101 0.088 Uiso 1 1 calc R . .
C31 C 0.8103(4) 0.7979(4) 0.6492(4) 0.0885(10) Uani 1 1 d . . .
C32 C 0.8699(4) 0.8274(4) 0.6373(4) 0.0885(10) Uani 1 1 d . . .
C33 C 0.9000(4) 0.8183(3) 0.6013(4) 0.0885(10) Uani 1 1 d . . .
H33 H 0.8887 0.7945 0.5806 0.106 Uiso 1 1 calc R . .
C34 C 0.9497(4) 0.8473(4) 0.5969(4) 0.0885(10) Uani 1 1 d . . .
H34 H 0.9733 0.8409 0.5725 0.106 Uiso 1 1 calc R . .
C35 C 0.9665(4) 0.8818(4) 0.6228(4) 0.0885(10) Uani 1 1 d . . .
C36 C 0.9351(4) 0.8914(4) 0.6614(4) 0.0885(10) Uani 1 1 d . . .
H36 H 0.9471 0.9152 0.6820 0.106 Uiso 1 1 calc R . .
C37 C 0.8867(4) 0.8639(3) 0.6663(4) 0.0885(10) Uani 1 1 d . . .
H37 H 0.8631 0.8699 0.6908 0.106 Uiso 1 1 calc R . .
C38 C 1.0205(6) 0.9135(6) 0.6120(6) 0.139(5) Uani 1 1 d . . .
H38A H 1.0471 0.8941 0.5944 0.209 Uiso 1 1 calc R . .
H38B H 1.0395 0.9233 0.6388 0.209 Uiso 1 1 calc R . .
H38C H 1.0087 0.9429 0.5961 0.209 Uiso 1 1 calc R . .
C39 C 1.0584(2) 0.3358(2) 0.5952(2) 0.0497(13) Uani 1 1 d . . .
C40 C 1.0435(2) 0.3678(2) 0.55660(19) 0.0439(12) Uani 1 1 d . . .
C41 C 0.9869(2) 0.3843(2) 0.5500(2) 0.0443(12) Uani 1 1 d . . .
H41 H 0.9573 0.3758 0.5696 0.053 Uiso 1 1 calc R . .
C42 C 0.9756(2) 0.4124(2) 0.5151(2) 0.0436(12) Uani 1 1 d . B .
C43 C 1.0177(2) 0.4279(2) 0.48589(19) 0.0425(12) Uani 1 1 d . . .
H43 H 1.0087 0.4482 0.4619 0.051 Uiso 1 1 calc R . .
C44 C 1.0740(2) 0.4118(2) 0.49389(19) 0.0415(12) Uani 1 1 d . . .
C45 C 1.0856(2) 0.3821(2) 0.52852(18) 0.0423(11) Uani 1 1 d . . .
H45 H 1.1238 0.3711 0.5331 0.051 Uiso 1 1 calc R . .
C46 C 0.9095(3) 0.4885(2) 0.5700(2) 0.0527(14) Uani 1 1 d . . .
H46A H 0.8795 0.5102 0.5814 0.079 Uiso 1 1 calc R . .
H46B H 0.9428 0.5081 0.5615 0.079 Uiso 1 1 calc R . .
H46C H 0.9208 0.4649 0.5924 0.079 Uiso 1 1 calc R . .
C47 C 0.8866(2) 0.46088(19) 0.5313(2) 0.0406(11) Uani 1 1 d . B .
C48 C 0.8810(2) 0.4126(2) 0.4749(2) 0.0468(13) Uani 1 1 d . B .
C49 C 0.8980(3) 0.3779(3) 0.4401(3) 0.068(2) Uani 1 1 d . . .
H49A H 0.9083 0.3461 0.4528 0.101 Uiso 1 1 calc R . .
H49B H 0.9311 0.3913 0.4245 0.101 Uiso 1 1 calc R . .
H49C H 0.8658 0.3735 0.4201 0.101 Uiso 1 1 calc R . .
C50 C 1.1224(2) 0.4606(2) 0.4362(2) 0.0459(12) Uani 1 1 d . . .
C51 C 1.1732(2) 0.4605(2) 0.4069(2) 0.0500(13) Uani 1 1 d U . .
C52 C 1.2127(3) 0.4221(3) 0.4030(2) 0.0554(14) Uani 1 1 d U . .
H52 H 1.2118 0.3953 0.4227 0.066 Uiso 1 1 calc R . .
C53 C 1.2532(3) 0.4234(3) 0.3703(2) 0.0580(15) Uani 1 1 d U . .
H53 H 1.2796 0.3969 0.3681 0.070 Uiso 1 1 calc R . .
C54 C 1.2571(3) 0.4605(3) 0.3415(3) 0.0661(17) Uani 1 1 d U . .
C55 C 1.2190(3) 0.4995(3) 0.3464(3) 0.0699(19) Uani 1 1 d U . .
H55 H 1.2209 0.5264 0.3269 0.084 Uiso 1 1 calc R . .
C56 C 1.1780(3) 0.5003(3) 0.3793(3) 0.0652(17) Uani 1 1 d U . .
H56 H 1.1536 0.5280 0.3826 0.078 Uiso 1 1 calc R . .
C57 C 1.2962(3) 0.4619(4) 0.3028(3) 0.082(2) Uani 1 1 d U . .
H57A H 1.3292 0.4402 0.3077 0.122 Uiso 1 1 calc R . .
H57B H 1.3098 0.4956 0.2982 0.122 Uiso 1 1 calc R . .
H57C H 1.2751 0.4507 0.2773 0.122 Uiso 1 1 calc R . .
C58 C 0.5162(2) 0.6457(2) 0.3369(2) 0.0458(12) Uani 1 1 d . . .
C59 C 0.5162(2) 0.6201(2) 0.3796(2) 0.0443(12) Uani 1 1 d . . .
C60 C 0.5642(2) 0.5934(2) 0.39297(19) 0.0421(12) Uani 1 1 d . . .
H60 H 0.5974 0.5919 0.3753 0.051 Uiso 1 1 calc R . .
C61 C 0.5631(2) 0.5696(2) 0.43146(19) 0.0441(12) Uani 1 1 d . B .
C62 C 0.5152(2) 0.57016(19) 0.45914(19) 0.0412(11) Uani 1 1 d . . .
H62 H 0.5151 0.5524 0.4855 0.049 Uiso 1 1 calc R . .
C63 C 0.4681(2) 0.5978(2) 0.4462(2) 0.0449(12) Uani 1 1 d . . .
C64 C 0.4697(2) 0.62328(19) 0.4069(2) 0.0431(12) Uani 1 1 d . . .
H64 H 0.4379 0.6432 0.3989 0.052 Uiso 1 1 calc R . .
C65 C 0.6353(3) 0.5953(3) 0.5123(2) 0.067(2) Uani 1 1 d . . .
H65A H 0.6103 0.5840 0.5357 0.100 Uiso 1 1 calc R . .
H65B H 0.6166 0.6223 0.4968 0.100 Uiso 1 1 calc R . .
H65C H 0.6718 0.6068 0.5243 0.100 Uiso 1 1 calc R . .
C66 C 0.6462(2) 0.5539(2) 0.4820(2) 0.0476(13) Uani 1 1 d . B .
C67 C 0.6387(2) 0.5034(2) 0.4263(2) 0.0428(11) Uani 1 1 d . B .
C68 C 0.6171(2) 0.4795(2) 0.3874(2) 0.0463(13) Uani 1 1 d . . .
H68A H 0.6229 0.5012 0.3626 0.069 Uiso 1 1 calc R . .
H68B H 0.5760 0.4726 0.3908 0.069 Uiso 1 1 calc R . .
H68C H 0.6378 0.4485 0.3828 0.069 Uiso 1 1 calc R . .
C69 C 0.4047(2) 0.5795(3) 0.5078(2) 0.0522(14) Uani 1 1 d . . .
C70 C 0.3499(2) 0.5925(2) 0.5294(2) 0.0473(12) Uani 1 1 d . . .
C71 C 0.3165(3) 0.6319(2) 0.5175(2) 0.0558(15) Uani 1 1 d . . .
H71 H 0.3280 0.6521 0.4940 0.067 Uiso 1 1 calc R . .
C72 C 0.2662(3) 0.6425(3) 0.5394(3) 0.0641(18) Uani 1 1 d . . .
H72 H 0.2443 0.6703 0.5307 0.077 Uiso 1 1 calc R . .
C73 C 0.2468(3) 0.6148(3) 0.5731(2) 0.0563(15) Uani 1 1 d . . .
C74 C 0.2808(3) 0.5752(3) 0.5856(2) 0.0548(14) Uani 1 1 d . . .
H74 H 0.2687 0.5550 0.6088 0.066 Uiso 1 1 calc R . .
C75 C 0.3324(3) 0.5646(3) 0.5647(2) 0.0563(15) Uani 1 1 d . . .
H75 H 0.3557 0.5381 0.5745 0.068 Uiso 1 1 calc R . .
C76 C 0.1909(3) 0.6263(3) 0.5964(3) 0.070(2) Uani 1 1 d . . .
H76A H 0.1968 0.6540 0.6161 0.105 Uiso 1 1 calc R . .
H76B H 0.1786 0.5973 0.6128 0.105 Uiso 1 1 calc R . .
H76C H 0.1612 0.6349 0.5753 0.105 Uiso 1 1 calc R . .
Ag1 Ag 0.750228(18) 0.433420(16) 0.441013(19) 0.05328(12) Uani 1 1 d . . .
Ag2 Ag 0.757095(17) 0.507091(17) 0.534158(15) 0.04964(11) Uani 1 1 d . B .
Ag3 Ag 0.959556(17) 0.178140(15) 0.249018(16) 0.04528(10) Uani 1 1 d . . .
Ag4 Ag 0.945064(17) 0.282979(17) 0.178309(15) 0.04755(11) Uani 1 1 d . . .
N1 N 0.87817(18) 0.22298(16) 0.24699(17) 0.0447(10) Uani 1 1 d . . .
N2 N 0.87596(17) 0.26694(17) 0.22413(14) 0.0386(9) Uani 1 1 d . . .
N3 N 0.79952(19) 0.26266(17) 0.26467(16) 0.0426(10) Uani 1 1 d . . .
N4 N 0.59136(19) 0.25050(19) 0.28798(17) 0.0465(11) Uani 1 1 d . . .
H4 H 0.5628 0.2651 0.3015 0.056 Uiso 1 1 calc R B .
N5 N 0.5229(2) 0.7316(2) 0.6750(2) 0.0606(14) Uani 1 1 d . . .
N6 N 0.5296(2) 0.6940(2) 0.70444(17) 0.0502(11) Uani 1 1 d . . .
N7 N 0.6088(3) 0.6996(2) 0.66777(19) 0.0672(16) Uani 1 1 d . A .
N8 N 0.8042(3) 0.7543(2) 0.6296(2) 0.0629(14) Uani 1 1 d . . .
H8 H 0.8332 0.7455 0.6131 0.075 Uiso 1 1 calc R . .
N9 N 0.83436(17) 0.46449(16) 0.51502(16) 0.0400(10) Uani 1 1 d . . .
N10 N 0.83137(17) 0.43365(16) 0.48002(17) 0.0421(10) Uani 1 1 d . B .
N11 N 0.91800(18) 0.42871(16) 0.50763(16) 0.0386(9) Uani 1 1 d . . .
N12 N 1.1208(2) 0.42379(19) 0.46604(17) 0.0480(11) Uani 1 1 d . . .
H12 H 1.1519 0.4055 0.4684 0.058 Uiso 1 1 calc R . .
N13 N 0.68861(18) 0.52255(18) 0.48438(15) 0.0414(10) Uani 1 1 d . . .
N14 N 0.68358(17) 0.49055(16) 0.44948(16) 0.0416(10) Uani 1 1 d . B .
N15 N 0.61337(18) 0.54357(16) 0.44584(16) 0.0409(9) Uani 1 1 d . . .
N16 N 0.41690(19) 0.60133(18) 0.47083(17) 0.0470(11) Uani 1 1 d . . .
H16 H 0.3899 0.6204 0.4602 0.056 Uiso 1 1 calc R . .
O1A O 0.7568(3) 0.3737(3) 0.3926(3) 0.048(2) Uiso 0.67(3) 1 d P B 1
O1B O 0.7483(6) 0.3870(5) 0.3753(6) 0.045(5) Uiso 0.33(3) 1 d P B 2
O2 O 0.66774(16) 0.35235(15) 0.41082(14) 0.0493(9) Uani 1 1 d . B .
O3 O 0.61095(19) 0.1984(2) 0.23330(17) 0.0711(14) Uani 1 1 d . . .
O4 O 0.7821(2) 0.58580(19) 0.56566(16) 0.0626(12) Uani 1 1 d . . .
O5 O 0.7118(2) 0.55225(18) 0.60092(17) 0.0649(12) Uani 1 1 d . . .
O6 O 0.7739(3) 0.8124(2) 0.6734(3) 0.0929(19) Uani 1 1 d . . .
O7 O 1.0291(2) 0.3412(2) 0.62898(16) 0.0638(12) Uani 1 1 d . . .
O8 O 1.09730(19) 0.30317(18) 0.58989(17) 0.0615(11) Uani 1 1 d . . .
O9 O 1.08317(17) 0.49012(16) 0.43275(16) 0.0554(11) Uani 1 1 d . . .
O10 O 0.54856(17) 0.62872(16) 0.30820(14) 0.0490(9) Uani 1 1 d . . .
O11 O 0.48443(17) 0.68341(15) 0.33291(16) 0.0533(10) Uani 1 1 d . . .
O12 O 0.4366(2) 0.5482(2) 0.52508(19) 0.0771(16) Uani 1 1 d . . .
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
O2 C1 O1A 122.0(6) . .
O2 C1 O1B 130.7(7) . .
O1A C1 O1B 29.6(6) . .
O2 C1 C2 118.0(5) . .
O1A C1 C2 119.3(6) . .
O1B C1 C2 107.4(8) . .
C7 C2 C3 119.3(5) . .
C7 C2 C1 120.3(5) . .
C3 C2 C1 120.4(5) . .
C4 C3 C2 119.6(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 122.5(5) . .
C3 C4 N3 118.5(5) . .
C5 C4 N3 119.1(5) . .
C4 C5 C6 118.2(5) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
C7 C6 C5 119.4(5) . .
C7 C6 N4 116.7(5) . .
C5 C6 N4 124.0(5) . .
C2 C7 C6 120.9(5) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 N3 109.1(5) . .
N1 C9 C8 126.1(5) . .
N3 C9 C8 124.8(5) . .
N2 C10 N3 108.2(5) . .
N2 C10 C11 128.0(5) . .
N3 C10 C11 123.8(5) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 N4 121.0(6) . .
O3 C12 C13 121.0(6) . .
N4 C12 C13 117.8(5) . .
C18 C13 C14 118.1(6) . .
C18 C13 C12 118.1(5) . .
C14 C13 C12 123.0(5) . .
C15 C14 C13 120.8(6) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 120.1(6) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.3(6) . .
C17 C16 C19 120.6(7) . .
C15 C16 C19 119.1(7) . .
C16 C17 C18 120.7(6) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C13 C18 C17 119.7(6) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 O4 122.7(6) . .
O5 C20 C21 118.0(6) . .
O4 C20 C21 119.2(6) . .
C26 C21 C22 119.5(6) . .
C26 C21 C20 119.6(5) . .
C22 C21 C20 120.8(6) . .
C23 C22 C21 118.8(7) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 121.9(6) . .
C22 C23 N7 118.9(7) . .
C24 C23 N7 119.2(6) . .
C25 C24 C23 119.1(6) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 119.6(7) . .
C24 C25 N8 125.2(6) . .
C26 C25 N8 115.1(6) . .
C21 C26 C25 120.9(6) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27A H27A 109.5 . .
C28 C27A H27B 109.5 . .
C28 C27A H27C 109.5 . .
C28 C27B H27D 109.5 . .
C28 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C28 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
N5 C28 N7 107.6(6) . .
N5 C28 C27B 123.7(9) . .
N7 C28 C27B 125.5(8) . .
N5 C28 C27A 127.9(7) . .
N7 C28 C27A 122.3(8) . .
C27B C28 C27A 29.3(7) . .
N6 C29 N7 109.0(6) . .
N6 C29 C30 126.1(6) . .
N7 C29 C30 124.8(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O6 C31 N8 119.9(9) . .
O6 C31 C32 125.3(10) . .
N8 C31 C32 114.8(9) . .
C33 C32 C37 121.5(10) . .
C33 C32 C31 122.5(10) . .
C37 C32 C31 115.9(10) . .
C32 C33 C34 114.1(11) . .
C32 C33 H33 123.0 . .
C34 C33 H33 123.0 . .
C35 C34 C33 126.4(11) . .
C35 C34 H34 116.8 . .
C33 C34 H34 116.8 . .
C34 C35 C36 119.9(10) . .
C34 C35 C38 120.7(12) . .
C36 C35 C38 119.5(11) . .
C37 C36 C35 114.8(10) . .
C37 C36 H36 122.6 . .
C35 C36 H36 122.6 . .
C36 C37 C32 123.2(11) . .
C36 C37 H37 118.4 . .
C32 C37 H37 118.4 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O7 C39 O8 124.9(6) . .
O7 C39 C40 117.7(5) . .
O8 C39 C40 117.2(6) . .
C45 C40 C41 119.2(5) . .
C45 C40 C39 120.1(5) . .
C41 C40 C39 120.7(5) . .
C42 C41 C40 118.7(6) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C41 C42 C43 123.5(5) . .
C41 C42 N11 119.3(5) . .
C43 C42 N11 117.2(5) . .
C42 C43 C44 116.5(5) . .
C42 C43 H43 121.8 . .
C44 C43 H43 121.8 . .
C45 C44 C43 120.4(5) . .
C45 C44 N12 117.3(5) . .
C43 C44 N12 122.3(5) . .
C40 C45 C44 121.7(5) . .
C40 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C47 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N9 C47 N11 109.8(5) . .
N9 C47 C46 126.2(5) . .
N11 C47 C46 124.0(5) . .
N10 C48 N11 108.6(5) . .
N10 C48 C49 127.3(5) . .
N11 C48 C49 124.1(5) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O9 C50 N12 121.5(5) . .
O9 C50 C51 122.7(6) . .
N12 C50 C51 115.7(5) . .
C56 C51 C52 118.5(6) . .
C56 C51 C50 116.2(6) . .
C52 C51 C50 125.1(6) . .
C53 C52 C51 119.5(7) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C54 C53 C52 123.3(7) . .
C54 C53 H53 118.3 . .
C52 C53 H53 118.3 . .
C53 C54 C55 117.0(7) . .
C53 C54 C57 125.9(8) . .
C55 C54 C57 117.0(8) . .
C54 C55 C56 121.9(8) . .
C54 C55 H55 119.1 . .
C56 C55 H55 119.1 . .
C51 C56 C55 119.7(7) . .
C51 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
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 . .
O10 C58 O11 125.3(6) . .
O10 C58 C59 117.3(5) . .
O11 C58 C59 117.4(5) . .
C64 C59 C60 118.6(5) . .
C64 C59 C58 121.1(5) . .
C60 C59 C58 120.3(5) . .
C61 C60 C59 119.6(5) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C60 C61 C62 123.2(5) . .
C60 C61 N15 119.4(5) . .
C62 C61 N15 117.4(5) . .
C63 C62 C61 117.0(5) . .
C63 C62 H62 121.5 . .
C61 C62 H62 121.5 . .
C62 C63 C64 119.9(5) . .
C62 C63 N16 122.9(5) . .
C64 C63 N16 117.2(4) . .
C59 C64 C63 121.7(5) . .
C59 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N13 C66 N15 109.2(5) . .
N13 C66 C65 126.0(5) . .
N15 C66 C65 124.8(5) . .
N14 C67 N15 108.0(5) . .
N14 C67 C68 127.4(5) . .
N15 C67 C68 124.6(5) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O12 C69 N16 123.4(6) . .
O12 C69 C70 118.5(6) . .
N16 C69 C70 118.0(5) . .
C71 C70 C75 118.0(6) . .
C71 C70 C69 123.4(6) . .
C75 C70 C69 118.6(5) . .
C70 C71 C72 120.6(6) . .
C70 C71 H71 119.7 . .
C72 C71 H71 119.7 . .
C73 C72 C71 122.8(6) . .
C73 C72 H72 118.6 . .
C71 C72 H72 118.6 . .
C72 C73 C74 116.8(6) . .
C72 C73 C76 122.4(7) . .
C74 C73 C76 120.8(7) . .
C73 C74 C75 121.4(7) . .
C73 C74 H74 119.3 . .
C75 C74 H74 119.3 . .
C70 C75 C74 120.3(6) . .
C70 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N14 Ag1 O1A 130.0(3) . .
N14 Ag1 N10 121.68(17) . .
O1A Ag1 N10 108.0(3) . .
N14 Ag1 O1B 117.2(4) . .
O1A Ag1 O1B 16.2(3) . .
N10 Ag1 O1B 118.4(4) . .
N9 Ag2 N13 119.08(17) . .
N9 Ag2 O4 111.87(16) . .
N13 Ag2 O4 106.39(17) . .
N6 Ag3 N1 120.32(18) 5_544 .
N6 Ag3 O10 133.46(18) 5_544 7_644
N1 Ag3 O10 105.69(17) . 7_644
N2 Ag4 O7 140.07(17) . 3_754
N2 Ag4 N5 119.34(18) . 5_544
O7 Ag4 N5 100.52(19) 3_754 5_544
C9 N1 N2 107.3(4) . .
C9 N1 Ag3 130.6(4) . .
N2 N1 Ag3 120.6(3) . .
C10 N2 N1 108.9(4) . .
C10 N2 Ag4 132.7(4) . .
N1 N2 Ag4 118.4(3) . .
C9 N3 C10 106.5(4) . .
C9 N3 C4 125.3(5) . .
C10 N3 C4 127.9(5) . .
C12 N4 C6 128.6(5) . .
C12 N4 H4 115.7 . .
C6 N4 H4 115.7 . .
C28 N5 N6 108.0(5) . .
C28 N5 Ag4 130.3(5) . 5_455
N6 N5 Ag4 120.7(4) . 5_455
C29 N6 N5 108.5(5) . .
C29 N6 Ag3 132.8(4) . 5_455
N5 N6 Ag3 118.7(4) . 5_455
C29 N7 C28 106.9(5) . .
C29 N7 C23 129.1(6) . .
C28 N7 C23 123.9(6) . .
C31 N8 C25 130.1(7) . .
C31 N8 H8 115.0 . .
C25 N8 H8 115.0 . .
C47 N9 N10 107.7(4) . .
C47 N9 Ag2 133.1(4) . .
N10 N9 Ag2 119.2(3) . .
C48 N10 N9 108.7(4) . .
C48 N10 Ag1 132.9(4) . .
N9 N10 Ag1 118.1(3) . .
C47 N11 C48 105.2(4) . .
C47 N11 C42 128.1(5) . .
C48 N11 C42 126.6(5) . .
C50 N12 C44 126.7(5) . .
C50 N12 H12 116.6 . .
C44 N12 H12 116.6 . .
C66 N13 N14 107.5(4) . .
C66 N13 Ag2 133.8(4) . .
N14 N13 Ag2 118.4(3) . .
C67 N14 N13 109.0(4) . .
C67 N14 Ag1 132.8(4) . .
N13 N14 Ag1 118.1(3) . .
C67 N15 C66 106.3(4) . .
C67 N15 C61 126.8(5) . .
C66 N15 C61 126.9(5) . .
C69 N16 C63 128.1(5) . .
C69 N16 H16 115.9 . .
C63 N16 H16 115.9 . .
C1 O1A Ag1 113.9(5) . .
C1 O1B Ag1 101.8(9) . .
C20 O4 Ag2 97.3(4) . .
C39 O7 Ag4 109.5(4) . 3_755
C58 O10 Ag3 107.8(3) . 7_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.261(7) .
C1 O1A 1.285(8) .
C1 O1B 1.347(15) .
C1 C2 1.514(8) .
C2 C7 1.381(8) .
C2 C3 1.394(7) .
C3 C4 1.361(9) .
C3 H3 0.9500 .
C4 C5 1.388(8) .
C4 N3 1.427(6) .
C5 C6 1.400(7) .
C5 H5 0.9500 .
C6 C7 1.397(8) .
C6 N4 1.420(7) .
C7 H7 0.9500 .
C8 C9 1.481(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.320(7) .
C9 N3 1.374(7) .
C10 N2 1.313(7) .
C10 N3 1.382(7) .
C10 C11 1.472(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 O3 1.256(7) .
C12 N4 1.334(8) .
C12 C13 1.487(9) .
C13 C18 1.402(9) .
C13 C14 1.413(8) .
C14 C15 1.387(10) .
C14 H14 0.9500 .
C15 C16 1.384(10) .
C15 H15 0.9500 .
C16 C17 1.364(11) .
C16 C19 1.535(9) .
C17 C18 1.411(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O5 1.230(8) .
C20 O4 1.243(7) .
C20 C21 1.496(9) .
C21 C26 1.404(9) .
C21 C22 1.406(8) .
C22 C23 1.374(10) .
C22 H22 0.9500 .
C23 C24 1.429(11) .
C23 N7 1.429(8) .
C24 C25 1.366(9) .
C24 H24 0.9500 .
C25 C26 1.408(9) .
C25 N8 1.414(9) .
C26 H26 0.9500 .
C27A C28 1.564(16) .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C27B C28 1.476(19) .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28 N5 1.324(8) .
C28 N7 1.396(9) .
C29 N6 1.316(8) .
C29 N7 1.353(9) .
C29 C30 1.449(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O6 1.200(12) .
C31 N8 1.340(12) .
C31 C32 1.644(14) .
C32 C33 1.343(15) .
C32 C37 1.395(15) .
C33 C34 1.405(13) .
C33 H33 0.9500 .
C34 C35 1.296(15) .
C34 H34 0.9500 .
C35 C36 1.427(15) .
C35 C38 1.558(16) .
C36 C37 1.362(13) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 O7 1.261(8) .
C39 O8 1.278(8) .
C39 C40 1.520(8) .
C40 C45 1.367(8) .
C40 C41 1.407(7) .
C41 C42 1.349(8) .
C41 H41 0.9500 .
C42 C43 1.402(8) .
C42 N11 1.432(6) .
C43 C44 1.404(7) .
C43 H43 0.9500 .
C44 C45 1.371(8) .
C44 N12 1.430(7) .
C45 H45 0.9500 .
C46 C47 1.514(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 N9 1.321(7) .
C47 N11 1.355(7) .
C48 N10 1.300(7) .
C48 N11 1.403(7) .
C48 C49 1.484(9) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 O9 1.220(7) .
C50 N12 1.363(8) .
C50 C51 1.493(8) .
C51 C56 1.383(10) .
C51 C52 1.397(9) .
C52 C53 1.387(9) .
C52 H52 0.9500 .
C53 C54 1.349(12) .
C53 H53 0.9500 .
C54 C55 1.391(11) .
C54 C57 1.509(10) .
C55 C56 1.396(10) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 O10 1.254(7) .
C58 O11 1.269(7) .
C58 C59 1.496(8) .
C59 C64 1.377(8) .
C59 C60 1.397(7) .
C60 C61 1.359(8) .
C60 H60 0.9500 .
C61 C62 1.407(8) .
C61 N15 1.440(6) .
C62 C63 1.389(7) .
C62 H62 0.9500 .
C63 C64 1.402(9) .
C63 N16 1.421(7) .
C64 H64 0.9500 .
C65 C66 1.485(9) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 N13 1.306(7) .
C66 N15 1.388(7) .
C67 N14 1.317(7) .
C67 N15 1.380(7) .
C67 C68 1.460(8) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 O12 1.249(8) .
C69 N16 1.322(8) .
C69 C70 1.486(8) .
C70 C71 1.374(8) .
C70 C75 1.391(9) .
C71 C72 1.385(9) .
C71 H71 0.9500 .
C72 C73 1.363(11) .
C72 H72 0.9500 .
C73 C74 1.391(10) .
C73 C76 1.522(9) .
C74 C75 1.396(9) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
Ag1 N14 2.210(4) .
Ag1 O1A 2.217(7) .
Ag1 N10 2.244(4) .
Ag1 O1B 2.397(14) .
Ag2 N9 2.220(4) .
Ag2 N13 2.260(4) .
Ag2 O4 2.422(5) .
Ag3 N6 2.183(5) 5_544
Ag3 N1 2.254(4) .
Ag3 O10 2.283(4) 7_644
Ag4 N2 2.192(4) .
Ag4 O7 2.283(4) 3_754
Ag4 N5 2.289(5) 5_544
N1 N2 1.389(6) .
N4 H4 0.8800 .
N5 N6 1.381(8) .
N5 Ag4 2.289(5) 5_455
N6 Ag3 2.183(5) 5_455
N8 H8 0.8800 .
N9 N10 1.374(7) .
N12 H12 0.8800 .
N13 N14 1.394(7) .
N16 H16 0.8800 .
O7 Ag4 2.283(4) 3_755
O10 Ag3 2.283(4) 7_654
