#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124551.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_4124551
loop_
_publ_author_name
'Yang, Yu-Dong'
'Fan, Chuan-Cai'
'Rambo, Brett M.'
'Gong, Han-Yuan'
'Xu, Li-Jin'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
_publ_section_title
;
 Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12966
_journal_page_last               12976
_journal_paper_doi               10.1021/jacs.5b07308
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C112 H148 Ag3 N20 O57'
_chemical_formula_weight         3010.11
_chemical_name_common
;
cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene)
_(2 benzene-1,3,5-tricarboxylate tri-anion_2Ag+_2H2O)_(2 benzene-1,3,5-tricarboxylate di-anion_Ag+)_31 H2O
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.968(5)
_cell_length_b                   13.347(3)
_cell_length_c                   19.742(4)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      0.86
_cell_volume                     6270(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45838
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3114
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         9691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+85.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                8784
_reflns_number_total             9691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07308_si_005.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124549--4124553.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4124551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ag1 Ag 0.5000 0.5000 0.5000 0.0359(2) Uani 1 2 d S
Ag2 Ag 0.05491(4) 0.45785(6) 0.49488(3) 0.0553(3) Uani 1 1 d .
O1 O 0.5162(2) 0.5308(4) 0.6094(3) 0.0334(13) Uani 1 1 d .
O1W O 0.0713(2) 0.2727(4) 0.4754(3) 0.0461(15) Uani 1 1 d .
O2 O 0.4377(2) 0.6228(5) 0.5915(3) 0.0416(15) Uani 1 1 d .
O2W O 0.6888(3) 0.5406(5) 0.9821(2) 0.0449(16) Uani 1 1 d .
O3 O 0.3419(2) 0.6534(6) 0.8071(3) 0.0501(17) Uani 1 1 d .
O3W O 0.4806(2) 0.7101(5) 0.4777(3) 0.0456(15) Uani 1 1 d .
O4 O 0.3956(3) 0.6774(7) 0.9053(3) 0.068(2) Uani 1 1 d .
O4W O 0.2187(3) 0.5959(5) 0.1139(3) 0.0513(17) Uani 1 1 d .
O5 O 0.6012(2) 0.6027(5) 0.9189(3) 0.0425(15) Uani 1 1 d .
H5A H 0.6324 0.5822 0.9345 0.064 Uiso 1 1 calc R
O5W O 0.3239(2) 0.6552(5) 0.5752(3) 0.0430(15) Uani 1 1 d .
O6 O 0.6418(2) 0.6278(5) 0.8237(3) 0.0419(15) Uani 1 1 d .
O6W O 0.1450(2) 0.5624(5) -0.0159(3) 0.0397(14) Uani 1 1 d .
O7 O 0.0413(2) 0.5142(4) 0.3901(3) 0.0356(13) Uani 1 1 d .
O7W O 0.7518(2) 0.4348(4) 0.9940(3) 0.0405(14) Uani 1 1 d .
O8W O 0.2698(2) 0.6279(5) 0.6896(3) 0.0403(14) Uani 1 1 d .
O8 O -0.0473(3) 0.5670(6) 0.3970(3) 0.065(2) Uani 1 1 d .
O9W O -0.0078(2) 0.6248(4) -0.0329(3) 0.0318(13) Uani 1 1 d .
O9 O -0.1751(3) 0.6123(6) 0.1817(3) 0.062(2) Uani 1 1 d .
O10 O -0.1383(2) 0.6356(5) 0.0847(3) 0.0372(14) Uani 1 1 d .
O10W O 0.6821(3) 0.3268(5) 1.0048(3) 0.0538(17) Uani 1 1 d .
O11 O 0.0654(2) 0.5498(4) 0.0770(2) 0.0305(12) Uani 1 1 d .
O11W O 0.2459(3) 0.6303(5) 0.8679(3) 0.0527(17) Uani 1 1 d .
O12 O 0.1217(2) 0.5965(4) 0.1715(3) 0.0339(13) Uani 1 1 d .
O12W O -0.2817(3) 0.5858(8) 0.1183(4) 0.087(3) Uani 1 1 d .
O13W O 0.1609(4) 0.3580(7) 0.5928(4) 0.085(3) Uani 1 1 d .
O14W O -0.2157(3) 0.5507(5) 0.2989(4) 0.063(2) Uani 1 1 d .
O15W O 0.2086(3) 0.2094(5) 0.5270(4) 0.071(2) Uani 1 1 d .
O16W O 0.2444(2) 0.3932(5) 0.1523(3) 0.0508(17) Uani 1 1 d .
O17W O 0.5496(5) 0.4713(8) 0.9950(5) 0.044(3) Uani 0.50 1 d P
N1 N 0.3588(3) 0.6188(5) 0.2404(3) 0.0336(16) Uani 1 1 d .
N2 N 0.4399(3) 0.6287(5) 0.2039(3) 0.0289(15) Uani 1 1 d .
N3 N 0.5293(3) 0.6331(5) 0.2634(3) 0.0276(14) Uani 1 1 d .
N4 N 0.6149(3) 0.6370(5) 0.3324(3) 0.0294(15) Uani 1 1 d .
N5 N 0.6306(3) 0.6708(5) 0.4405(3) 0.0359(16) Uani 1 1 d .
N6 N 0.1474(3) 0.6935(5) 0.5393(3) 0.0278(14) Uani 1 1 d .
N7 N 0.1018(2) 0.6810(5) 0.6273(3) 0.0261(14) Uani 1 1 d .
N8 N 0.0335(2) 0.6767(4) 0.7002(3) 0.0249(14) Uani 1 1 d .
N9 N -0.0417(3) 0.6718(5) 0.7642(3) 0.0277(14) Uani 1 1 d .
N10 N -0.1307(3) 0.6574(5) 0.7319(3) 0.0305(15) Uani 1 1 d .
C1 C 0.3140(3) 0.6078(7) 0.2864(4) 0.041(2) Uani 1 1 d .
H1A H 0.2789 0.5904 0.2593 0.050 Uiso 1 1 calc R
H1B H 0.3088 0.6716 0.3083 0.050 Uiso 1 1 calc R
C2 C 0.4139(3) 0.6132(6) 0.2593(4) 0.0319(18) Uani 1 1 d .
H2A H 0.4313 0.6007 0.3032 0.038 Uiso 1 1 calc R
C3 C 0.3493(4) 0.6383(6) 0.1718(4) 0.038(2) Uani 1 1 d .
H3A H 0.3144 0.6460 0.1462 0.045 Uiso 1 1 calc R
C4 C 0.3993(3) 0.6443(6) 0.1482(4) 0.0332(19) Uani 1 1 d .
H4A H 0.4057 0.6564 0.1033 0.040 Uiso 1 1 calc R
C5 C 0.5002(3) 0.6264(6) 0.2020(4) 0.0298(18) Uani 1 1 d .
C6 C 0.5229(3) 0.6171(6) 0.1419(4) 0.036(2) Uani 1 1 d .
H6A H 0.5004 0.6138 0.1002 0.044 Uiso 1 1 calc R
C7 C 0.5806(4) 0.6128(7) 0.1462(5) 0.044(2) Uani 1 1 d .
H7A H 0.5977 0.6056 0.1067 0.053 Uiso 1 1 calc R
C8 C 0.6132(3) 0.6191(6) 0.2084(4) 0.036(2) Uani 1 1 d .
H8A H 0.6523 0.6168 0.2120 0.043 Uiso 1 1 calc R
C9 C 0.5852(3) 0.6290(6) 0.2653(4) 0.0285(17) Uani 1 1 d .
C10 C 0.5906(3) 0.6584(6) 0.3886(4) 0.0299(18) Uani 1 1 d .
H10A H 0.5522 0.6637 0.3907 0.036 Uiso 1 1 calc R
C11 C 0.6728(4) 0.6375(7) 0.3501(5) 0.043(2) Uani 1 1 d .
H11A H 0.6998 0.6261 0.3208 0.052 Uiso 1 1 calc R
C12 C 0.6828(3) 0.6572(7) 0.4168(5) 0.045(2) Uani 1 1 d .
H12A H 0.7178 0.6612 0.4426 0.054 Uiso 1 1 calc R
C13 C 0.6220(4) 0.6978(7) 0.5100(4) 0.039(2) Uani 1 1 d .
H13A H 0.5824 0.7107 0.5118 0.047 Uiso 1 1 calc R
H13B H 0.6424 0.7591 0.5228 0.047 Uiso 1 1 calc R
C14 C 0.6416(3) 0.6160(6) 0.5611(4) 0.0309(18) Uani 1 1 d .
C15 C 0.6386(3) 0.5156(6) 0.5429(4) 0.0341(19) Uani 1 1 d .
H15A H 0.6266 0.4968 0.4981 0.041 Uiso 1 1 calc R
C16 C 0.6538(4) 0.4432(7) 0.5925(4) 0.041(2) Uani 1 1 d .
H16A H 0.6518 0.3758 0.5807 0.049 Uiso 1 1 calc R
C17 C 0.6720(3) 0.4707(6) 0.6599(4) 0.0338(19) Uani 1 1 d .
C18 C 0.6757(3) 0.5714(6) 0.6764(4) 0.0327(19) Uani 1 1 d .
H18A H 0.6882 0.5905 0.7209 0.039 Uiso 1 1 calc R
C19 C 0.6610(3) 0.6435(6) 0.6279(4) 0.0311(18) Uani 1 1 d .
H19A H 0.6642 0.7109 0.6396 0.037 Uiso 1 1 calc R
C20 C 0.1934(3) 0.6970(6) 0.4960(4) 0.0285(17) Uani 1 1 d .
H20A H 0.2292 0.6963 0.5248 0.034 Uiso 1 1 calc R
H20B H 0.1910 0.7590 0.4701 0.034 Uiso 1 1 calc R
C21 C 0.1536(3) 0.6833(6) 0.6069(4) 0.0280(17) Uani 1 1 d .
H21A H 0.1876 0.6786 0.6350 0.034 Uiso 1 1 calc R
C22 C 0.0907(3) 0.6978(6) 0.5150(4) 0.0317(19) Uani 1 1 d .
H22A H 0.0751 0.7041 0.4697 0.038 Uiso 1 1 calc R
C23 C 0.0624(3) 0.6909(6) 0.5702(4) 0.0326(19) Uani 1 1 d .
H23A H 0.0236 0.6925 0.5698 0.039 Uiso 1 1 calc R
C24 C 0.0888(3) 0.6731(6) 0.6964(4) 0.0285(17) Uani 1 1 d .
C25 C 0.1299(3) 0.6607(6) 0.7510(4) 0.0306(18) Uani 1 1 d .
H25A H 0.1679 0.6584 0.7454 0.037 Uiso 1 1 calc R
C26 C 0.1116(3) 0.6518(6) 0.8144(4) 0.0320(18) Uani 1 1 d .
H26A H 0.1377 0.6425 0.8526 0.038 Uiso 1 1 calc R
C27 C 0.0551(3) 0.6566(6) 0.8221(4) 0.0292(18) Uani 1 1 d .
H27A H 0.0424 0.6520 0.8647 0.035 Uiso 1 1 calc R
C28 C 0.0187(3) 0.6685(5) 0.7631(4) 0.0255(16) Uani 1 1 d .
C29 C -0.0799(3) 0.6539(6) 0.7112(4) 0.0301(18) Uani 1 1 d .
H29A H -0.0725 0.6412 0.6669 0.036 Uiso 1 1 calc R
C30 C -0.0701(3) 0.6881(6) 0.8211(4) 0.0324(18) Uani 1 1 d .
H30A H -0.0537 0.7027 0.8652 0.039 Uiso 1 1 calc R
C31 C -0.1248(3) 0.6791(6) 0.8006(4) 0.0334(19) Uani 1 1 d .
H31A H -0.1537 0.6861 0.8277 0.040 Uiso 1 1 calc R
C32 C -0.1862(3) 0.6433(7) 0.6888(4) 0.037(2) Uani 1 1 d .
H32A H -0.1951 0.7034 0.6621 0.044 Uiso 1 1 calc R
H32B H -0.2153 0.6340 0.7184 0.044 Uiso 1 1 calc R
C33 C -0.1861(3) 0.5547(6) 0.6414(4) 0.0275(17) Uani 1 1 d .
C34 C -0.1908(3) 0.5694(6) 0.5717(4) 0.037(2) Uani 1 1 d .
H34A H -0.1927 0.6342 0.5542 0.045 Uiso 1 1 calc R
C35 C -0.1927(4) 0.4875(6) 0.5271(4) 0.036(2) Uani 1 1 d .
H35A H -0.1953 0.4981 0.4802 0.043 Uiso 1 1 calc R
C36 C -0.1907(3) 0.3908(6) 0.5526(4) 0.0265(17) Uani 1 1 d .
C37 C -0.1855(3) 0.3761(6) 0.6230(4) 0.0287(17) Uani 1 1 d .
H37A H -0.1838 0.3114 0.6407 0.034 Uiso 1 1 calc R
C38 C -0.1828(3) 0.4575(6) 0.6666(4) 0.0306(18) Uani 1 1 d .
H38A H -0.1786 0.4469 0.7135 0.037 Uiso 1 1 calc R
C39 C 0.4787(3) 0.5867(6) 0.6292(4) 0.0286(17) Uani 1 1 d .
C40 C 0.4849(3) 0.6101(5) 0.7049(3) 0.0224(16) Uani 1 1 d .
C41 C 0.4370(3) 0.6271(5) 0.7371(4) 0.0245(16) Uani 1 1 d .
H41A H 0.4019 0.6295 0.7113 0.029 Uiso 1 1 calc R
C42 C 0.4412(3) 0.6405(6) 0.8076(4) 0.0259(16) Uani 1 1 d .
C43 C 0.4941(3) 0.6366(6) 0.8457(4) 0.0272(17) Uani 1 1 d .
H43A H 0.4975 0.6445 0.8928 0.033 Uiso 1 1 calc R
C44 C 0.5421(3) 0.6207(5) 0.8131(4) 0.0230(16) Uani 1 1 d .
C45 C 0.5371(3) 0.6100(5) 0.7432(4) 0.0217(15) Uani 1 1 d .
H45A H 0.5693 0.6026 0.7215 0.026 Uiso 1 1 calc R
C46 C 0.3888(3) 0.6581(7) 0.8425(4) 0.036(2) Uani 1 1 d .
C47 C 0.6000(3) 0.6174(6) 0.8537(4) 0.0281(18) Uani 1 1 d .
C48 C -0.0055(4) 0.5496(7) 0.3651(4) 0.040(2) Uani 1 1 d .
C49 C -0.0136(3) 0.5695(6) 0.2892(4) 0.0315(18) Uani 1 1 d .
C50 C -0.0675(4) 0.5848(6) 0.2549(4) 0.0333(19) Uani 1 1 d .
H50A H -0.0981 0.5867 0.2797 0.040 Uiso 1 1 calc R
C51 C -0.0761(3) 0.5972(6) 0.1840(4) 0.0302(18) Uani 1 1 d .
C52 C -0.0298(3) 0.5910(5) 0.1476(4) 0.0246(16) Uani 1 1 d .
H52A H -0.0353 0.5953 0.1002 0.030 Uiso 1 1 calc R
C53 C 0.0244(3) 0.5784(5) 0.1807(4) 0.0254(16) Uani 1 1 d .
C54 C 0.0319(3) 0.5692(6) 0.2515(4) 0.0288(18) Uani 1 1 d .
H54A H 0.0681 0.5628 0.2741 0.035 Uiso 1 1 calc R
C55 C -0.1345(3) 0.6144(7) 0.1475(4) 0.037(2) Uani 1 1 d .
C56 C 0.0745(3) 0.5745(6) 0.1408(4) 0.0274(17) 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'
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'
Ag Ag -0.8971 1.1015 '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
O1 Ag1 O1 180.000(1) 3_666 .
O7 Ag2 O8 162.4(2) . 3_566
O7 Ag2 O1W 101.5(2) . .
O8 Ag2 O1W 91.9(3) 3_566 .
O7 Ag2 Ag2 84.18(15) . 3_566
O8 Ag2 Ag2 78.88(17) 3_566 3_566
O1W Ag2 Ag2 123.21(14) . 3_566
C39 O1 Ag1 111.7(5) . .
C47 O5 H5A 109.5 . .
C48 O7 Ag2 121.6(5) . .
C48 O8 Ag2 128.3(5) . 3_566
C2 N1 C3 109.2(7) . .
C2 N1 C1 125.8(7) . .
C3 N1 C1 125.0(7) . .
C2 N2 C4 108.7(6) . .
C2 N2 C5 125.5(6) . .
C4 N2 C5 125.8(6) . .
C5 N3 C9 116.0(7) . .
C10 N4 C11 108.1(7) . .
C10 N4 C9 124.3(6) . .
C11 N4 C9 127.1(7) . .
C10 N5 C12 108.6(7) . .
C10 N5 C13 125.9(7) . .
C12 N5 C13 125.5(7) . .
C21 N6 C22 109.7(6) . .
C21 N6 C20 125.6(6) . .
C22 N6 C20 124.7(6) . .
C21 N7 C23 108.4(6) . .
C21 N7 C24 126.6(6) . .
C23 N7 C24 125.0(6) . .
C24 N8 C28 115.2(6) . .
C29 N9 C30 107.8(6) . .
C29 N9 C28 125.4(6) . .
C30 N9 C28 126.8(6) . .
C29 N10 C31 108.7(6) . .
C29 N10 C32 127.1(6) . .
C31 N10 C32 124.2(6) . .
N1 C1 C17 112.5(7) . 3_666
N1 C1 H1A 109.1 . .
C17 C1 H1A 109.1 3_666 .
N1 C1 H1B 109.1 . .
C17 C1 H1B 109.1 3_666 .
H1A C1 H1B 107.8 . .
N2 C2 N1 107.8(7) . .
N2 C2 H2A 126.1 . .
N1 C2 H2A 126.1 . .
C4 C3 N1 107.9(7) . .
C4 C3 H3A 126.0 . .
N1 C3 H3A 126.0 . .
C3 C4 N2 106.5(7) . .
C3 C4 H4A 126.8 . .
N2 C4 H4A 126.8 . .
N3 C5 C6 125.2(7) . .
N3 C5 N2 113.0(7) . .
C6 C5 N2 121.7(7) . .
C5 C6 C7 116.9(8) . .
C5 C6 H6A 121.6 . .
C7 C6 H6A 121.6 . .
C8 C7 C6 120.8(8) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C7 C8 C9 116.7(8) . .
C7 C8 H8A 121.6 . .
C9 C8 H8A 121.6 . .
N3 C9 C8 124.4(7) . .
N3 C9 N4 114.1(6) . .
C8 C9 N4 121.5(7) . .
N5 C10 N4 108.6(7) . .
N5 C10 H10A 125.7 . .
N4 C10 H10A 125.7 . .
C12 C11 N4 107.7(8) . .
C12 C11 H11A 126.2 . .
N4 C11 H11A 126.2 . .
C11 C12 N5 107.1(7) . .
C11 C12 H12A 126.5 . .
N5 C12 H12A 126.5 . .
N5 C13 C14 112.3(7) . .
N5 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N5 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C15 C14 C19 120.0(7) . .
C15 C14 C13 121.3(7) . .
C19 C14 C13 118.7(7) . .
C14 C15 C16 119.2(8) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C15 C16 C17 120.8(8) . .
C15 C16 H16A 119.6 . .
C17 C16 H16A 119.6 . .
C18 C17 C16 118.8(8) . .
C18 C17 C1 120.7(8) . 3_666
C16 C17 C1 120.4(8) . 3_666
C17 C18 C19 120.9(8) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C19 C14 120.3(8) . .
C18 C19 H19A 119.9 . .
C14 C19 H19A 119.9 . .
N6 C20 C36 111.4(6) . 3_566
N6 C20 H20A 109.4 . .
C36 C20 H20A 109.4 3_566 .
N6 C20 H20B 109.4 . .
C36 C20 H20B 109.4 3_566 .
H20A C20 H20B 108.0 . .
N6 C21 N7 107.7(6) . .
N6 C21 H21A 126.1 . .
N7 C21 H21A 126.1 . .
C23 C22 N6 106.5(6) . .
C23 C22 H22A 126.8 . .
N6 C22 H22A 126.8 . .
C22 C23 N7 107.7(7) . .
C22 C23 H23A 126.2 . .
N7 C23 H23A 126.2 . .
N8 C24 C25 125.4(7) . .
N8 C24 N7 112.3(6) . .
C25 C24 N7 122.3(7) . .
C24 C25 C26 116.3(7) . .
C24 C25 H25A 121.8 . .
C26 C25 H25A 121.8 . .
C25 C26 C27 121.3(7) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C28 C27 C26 116.2(7) . .
C28 C27 H27A 121.9 . .
C26 C27 H27A 121.9 . .
N8 C28 C27 125.6(7) . .
N8 C28 N9 112.9(6) . .
C27 C28 N9 121.5(7) . .
N9 C29 N10 108.8(7) . .
N9 C29 H29A 125.6 . .
N10 C29 H29A 125.6 . .
C31 C30 N9 107.3(7) . .
C31 C30 H30A 126.3 . .
N9 C30 H30A 126.3 . .
C30 C31 N10 107.4(7) . .
C30 C31 H31A 126.3 . .
N10 C31 H31A 126.3 . .
N10 C32 C33 112.4(6) . .
N10 C32 H32A 109.1 . .
C33 C32 H32A 109.1 . .
N10 C32 H32B 109.1 . .
C33 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
C38 C33 C34 118.9(7) . .
C38 C33 C32 121.0(7) . .
C34 C33 C32 120.1(8) . .
C33 C34 C35 120.5(8) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C36 C35 C34 120.1(7) . .
C36 C35 H35A 119.9 . .
C34 C35 H35A 119.9 . .
C35 C36 C37 119.3(7) . .
C35 C36 C20 119.7(7) . 3_566
C37 C36 C20 121.0(7) . 3_566
C38 C37 C36 120.1(7) . .
C38 C37 H37A 119.9 . .
C36 C37 H37A 119.9 . .
C33 C38 C37 121.0(7) . .
C33 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
O2 C39 O1 125.1(7) . .
O2 C39 C40 118.9(7) . .
O1 C39 C40 116.0(6) . .
C45 C40 C41 119.4(7) . .
C45 C40 C39 120.9(7) . .
C41 C40 C39 119.6(6) . .
C42 C41 C40 120.7(7) . .
C42 C41 H41A 119.6 . .
C40 C41 H41A 119.6 . .
C41 C42 C43 119.0(7) . .
C41 C42 C46 120.5(6) . .
C43 C42 C46 120.5(6) . .
C44 C43 C42 120.1(7) . .
C44 C43 H43A 119.9 . .
C42 C43 H43A 119.9 . .
C45 C44 C43 119.9(7) . .
C45 C44 C47 119.3(7) . .
C43 C44 C47 120.8(6) . .
C44 C45 C40 120.7(7) . .
C44 C45 H45A 119.6 . .
C40 C45 H45A 119.6 . .
O4 C46 O3 124.1(8) . .
O4 C46 C42 117.5(7) . .
O3 C46 C42 118.3(7) . .
O6 C47 O5 124.8(7) . .
O6 C47 C44 119.2(7) . .
O5 C47 C44 116.0(7) . .
O7 C48 O8 126.4(8) . .
O7 C48 C49 117.2(7) . .
O8 C48 C49 116.4(8) . .
C50 C49 C54 118.6(7) . .
C50 C49 C48 120.5(7) . .
C54 C49 C48 120.9(7) . .
C49 C50 C51 121.2(8) . .
C49 C50 H50A 119.4 . .
C51 C50 H50A 119.4 . .
C52 C51 C50 118.5(7) . .
C52 C51 C55 120.7(7) . .
C50 C51 C55 120.8(7) . .
C53 C52 C51 121.3(7) . .
C53 C52 H52A 119.3 . .
C51 C52 H52A 119.3 . .
C52 C53 C54 118.9(7) . .
C52 C53 C56 120.9(6) . .
C54 C53 C56 120.2(7) . .
C53 C54 C49 121.4(7) . .
C53 C54 H54A 119.3 . .
C49 C54 H54A 119.3 . .
O9 C55 O10 124.4(8) . .
O9 C55 C51 118.5(7) . .
O10 C55 C51 117.0(7) . .
O12 C56 O11 124.5(7) . .
O12 C56 C53 117.9(7) . .
O11 C56 C53 117.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.186(5) 3_666
Ag1 O1 2.186(5) .
Ag2 O7 2.188(5) .
Ag2 O8 2.190(6) 3_566
Ag2 O1W 2.538(6) .
Ag2 Ag2 2.8921(19) 3_566
O1 C39 1.265(9) .
O2 C39 1.257(9) .
O3 C46 1.253(9) .
O4 C46 1.257(9) .
O5 C47 1.297(9) .
O5 H5A 0.8200 .
O6 C47 1.231(9) .
O7 C48 1.261(10) .
O8 C48 1.266(11) .
O8 Ag2 2.190(6) 3_566
O9 C55 1.250(10) .
O10 C55 1.265(10) .
O11 C56 1.295(9) .
O12 C56 1.253(9) .
N1 C2 1.332(10) .
N1 C3 1.370(10) .
N1 C1 1.494(10) .
N2 C2 1.336(10) .
N2 C4 1.394(10) .
N2 C5 1.451(10) .
N3 C5 1.326(10) .
N3 C9 1.336(10) .
N4 C10 1.343(10) .
N4 C11 1.389(10) .
N4 C9 1.432(10) .
N5 C10 1.327(10) .
N5 C12 1.398(11) .
N5 C13 1.458(10) .
N6 C21 1.331(9) .
N6 C22 1.387(9) .
N6 C20 1.475(10) .
N7 C21 1.352(10) .
N7 C23 1.387(9) .
N7 C24 1.439(9) .
N8 C24 1.337(10) .
N8 C28 1.336(9) .
N9 C29 1.326(9) .
N9 C30 1.399(10) .
N9 C28 1.451(9) .
N10 C29 1.330(10) .
N10 C31 1.377(10) .
N10 C32 1.502(9) .
C1 C17 1.500(11) 3_666
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9300 .
C3 C4 1.339(12) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.370(11) .
C6 C7 1.376(12) .
C6 H6A 0.9300 .
C7 C8 1.377(12) .
C7 H7A 0.9300 .
C8 C9 1.382(11) .
C8 H8A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.336(13) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.521(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.388(11) .
C14 C19 1.393(11) .
C15 C16 1.392(12) .
C15 H15A 0.9300 .
C16 C17 1.399(12) .
C16 H16A 0.9300 .
C17 C18 1.382(12) .
C17 C1 1.500(11) 3_666
C18 C19 1.373(11) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C36 1.511(11) 3_566
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9300 .
C22 C23 1.352(11) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C25 1.379(10) .
C25 C26 1.380(11) .
C25 H25A 0.9300 .
C26 C27 1.381(11) .
C26 H26A 0.9300 .
C27 C28 1.378(10) .
C27 H27A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.331(11) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.509(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C38 1.389(11) .
C33 C34 1.382(11) .
C34 C35 1.401(12) .
C34 H34A 0.9300 .
C35 C36 1.384(11) .
C35 H35A 0.9300 .
C36 C37 1.395(10) .
C36 C20 1.511(11) 3_566
C37 C38 1.382(11) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.516(10) .
C40 C45 1.382(10) .
C40 C41 1.397(10) .
C41 C42 1.393(10) .
C41 H41A 0.9300 .
C42 C43 1.395(10) .
C42 C46 1.522(11) .
C43 C44 1.399(10) .
C43 H43A 0.9300 .
C44 C45 1.379(10) .
C44 C47 1.518(10) .
C45 H45A 0.9300 .
C48 C49 1.511(11) .
C49 C50 1.398(11) .
C49 C54 1.392(11) .
C50 C51 1.400(11) .
C50 H50A 0.9300 .
C51 C52 1.395(11) .
C51 C55 1.512(11) .
C52 C53 1.392(10) .
C52 H52A 0.9300 .
C53 C54 1.393(10) .
C53 C56 1.515(11) .
C54 H54A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Ag1 O1 C39 153(48) 3_666 .
O8 Ag2 O7 C48 -24.2(13) 3_566 .
O1W Ag2 O7 C48 114.6(7) . .
Ag2 Ag2 O7 C48 -8.2(6) 3_566 .
C2 N1 C1 C17 -38.0(12) . 3_666
C3 N1 C1 C17 143.4(8) . 3_666
C4 N2 C2 N1 -0.2(9) . .
C5 N2 C2 N1 -178.3(7) . .
C3 N1 C2 N2 0.0(9) . .
C1 N1 C2 N2 -178.8(7) . .
C2 N1 C3 C4 0.3(10) . .
C1 N1 C3 C4 179.1(8) . .
N1 C3 C4 N2 -0.4(9) . .
C2 N2 C4 C3 0.4(9) . .
C5 N2 C4 C3 178.5(7) . .
C9 N3 C5 C6 -0.9(11) . .
C9 N3 C5 N2 178.4(6) . .
C2 N2 C5 N3 -16.6(10) . .
C4 N2 C5 N3 165.6(7) . .
C2 N2 C5 C6 162.7(8) . .
C4 N2 C5 C6 -15.1(12) . .
N3 C5 C6 C7 1.0(13) . .
N2 C5 C6 C7 -178.2(7) . .
C5 C6 C7 C8 -0.8(13) . .
C6 C7 C8 C9 0.5(13) . .
C5 N3 C9 C8 0.5(11) . .
C5 N3 C9 N4 179.7(6) . .
C7 C8 C9 N3 -0.3(12) . .
C7 C8 C9 N4 -179.4(7) . .
C10 N4 C9 N3 -7.4(11) . .
C11 N4 C9 N3 -178.4(7) . .
C10 N4 C9 C8 171.8(7) . .
C11 N4 C9 C8 0.8(12) . .
C12 N5 C10 N4 0.2(9) . .
C13 N5 C10 N4 178.1(7) . .
C11 N4 C10 N5 -0.8(9) . .
C9 N4 C10 N5 -173.3(7) . .
C10 N4 C11 C12 1.2(10) . .
C9 N4 C11 C12 173.3(8) . .
N4 C11 C12 N5 -1.0(10) . .
C10 N5 C12 C11 0.5(10) . .
C13 N5 C12 C11 -177.4(8) . .
C10 N5 C13 C14 116.6(9) . .
C12 N5 C13 C14 -65.8(11) . .
N5 C13 C14 C15 -31.9(11) . .
N5 C13 C14 C19 150.2(7) . .
C19 C14 C15 C16 1.8(12) . .
C13 C14 C15 C16 -176.1(8) . .
C14 C15 C16 C17 -0.2(12) . .
C15 C16 C17 C18 -1.1(12) . .
C15 C16 C17 C1 177.4(7) . 3_666
C16 C17 C18 C19 0.8(12) . .
C1 C17 C18 C19 -177.7(7) 3_666 .
C17 C18 C19 C14 0.8(11) . .
C15 C14 C19 C18 -2.1(12) . .
C13 C14 C19 C18 175.9(7) . .
C21 N6 C20 C36 116.3(8) . 3_566
C22 N6 C20 C36 -61.9(10) . 3_566
C22 N6 C21 N7 -0.1(9) . .
C20 N6 C21 N7 -178.5(7) . .
C23 N7 C21 N6 -0.4(9) . .
C24 N7 C21 N6 -178.5(7) . .
C21 N6 C22 C23 0.6(9) . .
C20 N6 C22 C23 179.1(7) . .
N6 C22 C23 N7 -0.9(9) . .
C21 N7 C23 C22 0.8(9) . .
C24 N7 C23 C22 179.0(7) . .
C28 N8 C24 C25 0.9(11) . .
C28 N8 C24 N7 179.3(6) . .
C21 N7 C24 N8 177.6(7) . .
C23 N7 C24 N8 -0.2(11) . .
C21 N7 C24 C25 -4.0(12) . .
C23 N7 C24 C25 178.2(8) . .
N8 C24 C25 C26 -0.3(12) . .
N7 C24 C25 C26 -178.6(7) . .
C24 C25 C26 C27 -0.8(12) . .
C25 C26 C27 C28 1.3(12) . .
C24 N8 C28 C27 -0.3(11) . .
C24 N8 C28 N9 -179.4(6) . .
C26 C27 C28 N8 -0.7(12) . .
C26 C27 C28 N9 178.3(7) . .
C29 N9 C28 N8 19.8(10) . .
C30 N9 C28 N8 -164.3(7) . .
C29 N9 C28 C27 -159.3(8) . .
C30 N9 C28 C27 16.7(11) . .
C30 N9 C29 N10 -0.6(9) . .
C28 N9 C29 N10 176.1(7) . .
C31 N10 C29 N9 0.6(9) . .
C32 N10 C29 N9 178.9(7) . .
C29 N9 C30 C31 0.3(9) . .
C28 N9 C30 C31 -176.2(7) . .
N9 C30 C31 N10 0.0(9) . .
C29 N10 C31 C30 -0.3(9) . .
C32 N10 C31 C30 -178.7(7) . .
C29 N10 C32 C33 45.5(12) . .
C31 N10 C32 C33 -136.4(8) . .
N10 C32 C33 C38 68.4(10) . .
N10 C32 C33 C34 -113.2(8) . .
C38 C33 C34 C35 0.6(12) . .
C32 C33 C34 C35 -177.8(7) . .
C33 C34 C35 C36 0.9(13) . .
C34 C35 C36 C37 -1.4(12) . .
C34 C35 C36 C20 179.3(7) . 3_566
C35 C36 C37 C38 0.4(11) . .
C20 C36 C37 C38 179.7(7) 3_566 .
C34 C33 C38 C37 -1.6(11) . .
C32 C33 C38 C37 176.7(7) . .
C36 C37 C38 C33 1.1(11) . .
Ag1 O1 C39 O2 -1.5(10) . .
Ag1 O1 C39 C40 178.1(5) . .
O2 C39 C40 C45 -153.0(7) . .
O1 C39 C40 C45 27.3(10) . .
O2 C39 C40 C41 30.2(11) . .
O1 C39 C40 C41 -149.4(7) . .
C45 C40 C41 C42 -2.2(11) . .
C39 C40 C41 C42 174.6(7) . .
C40 C41 C42 C43 -0.1(11) . .
C40 C41 C42 C46 -179.5(7) . .
C41 C42 C43 C44 0.8(11) . .
C46 C42 C43 C44 -179.7(7) . .
C42 C43 C44 C45 0.7(11) . .
C42 C43 C44 C47 179.3(7) . .
C43 C44 C45 C40 -3.0(11) . .
C47 C44 C45 C40 178.3(7) . .
C41 C40 C45 C44 3.7(10) . .
C39 C40 C45 C44 -173.0(7) . .
C41 C42 C46 O4 -174.6(8) . .
C43 C42 C46 O4 6.0(13) . .
C41 C42 C46 O3 4.8(12) . .
C43 C42 C46 O3 -174.6(8) . .
C45 C44 C47 O6 16.2(11) . .
C43 C44 C47 O6 -162.5(7) . .
C45 C44 C47 O5 -163.4(7) . .
C43 C44 C47 O5 17.9(10) . .
Ag2 O7 C48 O8 7.7(13) . .
Ag2 O7 C48 C49 -169.5(5) . .
Ag2 O8 C48 O7 -0.4(15) 3_566 .
Ag2 O8 C48 C49 176.9(6) 3_566 .
O7 C48 C49 C50 164.2(8) . .
O8 C48 C49 C50 -13.4(12) . .
O7 C48 C49 C54 -13.4(12) . .
O8 C48 C49 C54 169.1(8) . .
C54 C49 C50 C51 1.5(12) . .
C48 C49 C50 C51 -176.1(7) . .
C49 C50 C51 C52 1.9(12) . .
C49 C50 C51 C55 -179.6(8) . .
C50 C51 C52 C53 -3.6(11) . .
C55 C51 C52 C53 177.9(7) . .
C51 C52 C53 C54 1.8(11) . .
C51 C52 C53 C56 -178.4(7) . .
C52 C53 C54 C49 1.8(11) . .
C56 C53 C54 C49 -178.0(7) . .
C50 C49 C54 C53 -3.4(12) . .
C48 C49 C54 C53 174.1(7) . .
C52 C51 C55 O9 175.0(8) . .
C50 C51 C55 O9 -3.5(13) . .
C52 C51 C55 O10 -8.9(12) . .
C50 C51 C55 O10 172.7(8) . .
C52 C53 C56 O12 156.6(7) . .
C54 C53 C56 O12 -23.6(10) . .
C52 C53 C56 O11 -22.4(10) . .
C54 C53 C56 O11 157.4(7) . .
