#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325696.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_4325696
loop_
_publ_author_name
'Jin-Ping Zeng'
'Hang Cong'
'Kai Chen'
'Sai-Feng Xue'
'Yun-Qian Zhang'
'Qian-Jiang Zhu'
'Jing-Xin Liu'
'Zhu Tao'
_publ_section_title
;
 A Novel Strategy To Assemble Achiral Ligands to Chiral Helical
 Polyrotaxane Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6521
_journal_page_last               6525
_journal_paper_doi               10.1021/ic200850r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C116 H170 Ag4 Cl2 N62 O51'
_chemical_formula_weight         3751.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.238(3)
_cell_angle_beta                 96.555(3)
_cell_angle_gamma                100.003(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9276(9)
_cell_length_b                   12.5672(10)
_cell_length_c                   25.0317(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3595.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39430
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13473
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1249
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2200P)²+24.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3445
_refine_ls_wR_factor_ref         0.3560
_reflns_number_gt                11953
_reflns_number_total             13473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200850r_si_002.cif
_cod_data_source_block           p
_cod_database_code               4325696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.36187(5) 0.43606(5) 0.30924(3) 0.0314(2) Uani 1 1 d .
Ag2 Ag 1.10579(9) -0.10809(8) 0.17957(5) 0.0663(3) Uani 1 1 d .
O1W O 1.2440(6) 0.0539(6) 0.1842(3) 0.0444(16) Uani 1 1 d .
H1WA H 1.2173 0.0977 0.1662 0.053 Uiso 1 1 d R
H1WB H 1.3048 0.0392 0.1724 0.053 Uiso 1 1 d R
Cl1 Cl 1.0078(19) -0.1712(12) 0.4013(8) 0.167(6) Uani 0.50 1 d P
Cl1' Cl 1.0793(11) -0.0504(10) 0.4213(5) 0.113(3) Uani 0.50 1 d P
O3W O 0.8995(11) -0.3448(13) 0.0019(5) 0.103(4) Uani 1 1 d .
O4W O 0.836(2) -0.1377(13) 0.4343(6) 0.156(8) Uani 1 1 d .
O19 O 0.5221(14) 0.7680(10) 0.4140(5) 0.123(3) Uani 1 1 d D
O20 O 0.5316(13) 0.6728(12) 0.3358(5) 0.123(3) Uani 1 1 d D
O21 O 0.3976(12) 0.6196(11) 0.3824(6) 0.123(3) Uani 1 1 d D
N31 N 0.4870(13) 0.6814(11) 0.3787(6) 0.123(3) Uani 1 1 d D
O13 O 1.2112(12) -0.2413(12) 0.3255(6) 0.100(2) Uani 1 1 d .
O14 O 1.1352(12) -0.0906(12) 0.3194(6) 0.100(2) Uani 1 1 d .
O15 O 1.2004(12) -0.1850(12) 0.2465(6) 0.100(2) Uani 1 1 d .
N29 N 1.1913(15) -0.1678(15) 0.2963(7) 0.100(2) Uani 1 1 d .
O16 O 1.2054(8) -0.2293(6) 0.0924(3) 0.058(2) Uani 1 1 d .
O17 O 1.0644(6) -0.2944(6) 0.1312(3) 0.0425(15) Uani 1 1 d .
O18 O 1.1260(10) -0.3959(8) 0.0615(4) 0.076(3) Uani 1 1 d .
N30 N 1.1243(11) -0.2979(9) 0.0941(3) 0.069(4) Uani 1 1 d .
C1 C 0.9008(6) -0.0375(7) 0.0799(3) 0.0225(15) Uani 1 1 d .
C2 C 0.7097(6) -0.1106(6) 0.0355(3) 0.0212(14) Uani 1 1 d .
C3 C 0.7594(6) -0.0006(6) 0.0157(3) 0.0174(13) Uani 1 1 d .
C4 C 0.5967(6) 0.0218(6) 0.0582(3) 0.0180(13) Uani 1 1 d .
C5 C 0.9623(6) 0.1249(7) 0.0402(3) 0.0229(15) Uani 1 1 d .
H5A H 1.0388 0.1113 0.0502 0.027 Uiso 1 1 calc R
H5B H 0.9554 0.1330 0.0022 0.027 Uiso 1 1 calc R
C6 C 0.6819(6) 0.1826(6) 0.0249(3) 0.0154(12) Uani 1 1 d .
H6A H 0.6990 0.1832 -0.0120 0.018 Uiso 1 1 calc R
H6B H 0.6045 0.1959 0.0261 0.018 Uiso 1 1 calc R
C7 C 1.0360(6) 0.2833(7) 0.1183(3) 0.0218(15) Uani 1 1 d .
C8 C 0.8813(6) 0.2993(6) 0.0552(3) 0.0197(14) Uani 1 1 d .
H8 H 0.8886 0.3070 0.0174 0.024 Uiso 1 1 calc R
C9 C 0.9244(6) 0.4099(6) 0.0961(3) 0.0186(14) Uani 1 1 d .
H9 H 0.9585 0.4679 0.0779 0.022 Uiso 1 1 calc R
C10 C 0.7273(6) 0.3539(5) 0.0958(3) 0.0153(13) Uani 1 1 d .
C11 C 1.0839(6) 0.4682(7) 0.1778(3) 0.0275(17) Uani 1 1 d .
H11A H 1.1518 0.4411 0.1899 0.033 Uiso 1 1 calc R
H11B H 1.1090 0.5321 0.1622 0.033 Uiso 1 1 calc R
C12 C 0.8158(6) 0.5451(6) 0.1441(3) 0.0250(16) Uani 1 1 d .
H12A H 0.7370 0.5549 0.1364 0.030 Uiso 1 1 calc R
H12B H 0.8643 0.5984 0.1287 0.030 Uiso 1 1 calc R
C13 C 1.0608(6) 0.4762(6) 0.2747(3) 0.0189(14) Uani 1 1 d .
C14 C 0.9685(6) 0.5926(6) 0.2313(4) 0.0257(16) Uani 1 1 d .
H14 H 1.0122 0.6586 0.2220 0.031 Uiso 1 1 calc R
C15 C 0.9536(7) 0.6129(5) 0.2932(3) 0.0255(16) Uani 1 1 d .
H15 H 0.9868 0.6890 0.3121 0.031 Uiso 1 1 calc R
C16 C 0.7726(7) 0.5635(6) 0.2389(3) 0.0272(17) Uani 1 1 d .
C17 C 1.0461(6) 0.5417(6) 0.3718(3) 0.0252(15) Uani 1 1 d .
H17A H 1.0550 0.6178 0.3906 0.030 Uiso 1 1 calc R
H17B H 1.1205 0.5208 0.3775 0.030 Uiso 1 1 calc R
C18 C 0.7729(7) 0.5933(6) 0.3385(4) 0.0305(18) Uani 1 1 d .
H18A H 0.6937 0.5989 0.3279 0.037 Uiso 1 1 calc R
H18B H 0.8100 0.6604 0.3646 0.037 Uiso 1 1 calc R
C19 C 0.9786(6) 0.3683(6) 0.4021(3) 0.0198(14) Uani 1 1 d .
C20 C 0.8569(6) 0.4981(6) 0.4128(3) 0.0244(16) Uani 1 1 d .
C21 C 0.8013(6) 0.3881(7) 0.4320(3) 0.0254(16) Uani 1 1 d .
C22 C 0.6801(7) 0.4145(7) 0.3561(3) 0.0275(17) Uani 1 1 d .
C23 C 0.8851(6) 0.2118(6) 0.4361(3) 0.0215(14) Uani 1 1 d .
H23A H 0.8587 0.2126 0.4714 0.026 Uiso 1 1 calc R
H23B H 0.9635 0.1996 0.4401 0.026 Uiso 1 1 calc R
C24 C 0.6039(6) 0.2559(7) 0.3962(3) 0.0298(18) Uani 1 1 d .
H24A H 0.6004 0.2528 0.4344 0.036 Uiso 1 1 calc R
H24B H 0.5300 0.2674 0.3803 0.036 Uiso 1 1 calc R
C25 C 0.8553(6) 0.0442(5) 0.3610(3) 0.0160(13) Uani 1 1 d .
C26 C 0.6892(6) 0.0861(7) 0.3952(3) 0.0240(15) Uani 1 1 d .
H26 H 0.6699 0.0819 0.4319 0.029 Uiso 1 1 calc R
C27 C 0.6598(6) -0.0278(7) 0.3563(3) 0.0255(16) Uani 1 1 d .
H27 H 0.6390 -0.0874 0.3761 0.031 Uiso 1 1 calc R
C28 C 0.5399(7) 0.0873(7) 0.3266(3) 0.0299(18) Uani 1 1 d .
C29 C 0.7826(7) -0.1417(6) 0.3038(3) 0.0249(15) Uani 1 1 d .
H29A H 0.8638 -0.1439 0.3102 0.030 Uiso 1 1 calc R
H29B H 0.7414 -0.1996 0.3193 0.030 Uiso 1 1 calc R
C30 C 0.4959(6) -0.1082(7) 0.2767(3) 0.0263(16) Uani 1 1 d .
H30A H 0.4215 -0.0901 0.2667 0.032 Uiso 1 1 calc R
H30B H 0.4828 -0.1737 0.2924 0.032 Uiso 1 1 calc R
C31 C 0.8199(6) -0.1626(5) 0.2090(3) 0.0179(13) Uani 1 1 d .
C32 C 0.6268(6) -0.2089(5) 0.2206(3) 0.0166(13) Uani 1 1 d .
H32 H 0.5972 -0.2782 0.2316 0.020 Uiso 1 1 calc R
C33 C 0.6347(6) -0.2276(5) 0.1588(3) 0.0172(13) Uani 1 1 d .
H33 H 0.6051 -0.3048 0.1406 0.021 Uiso 1 1 calc R
C34 C 0.5089(6) -0.1074(5) 0.1795(3) 0.0187(13) Uani 1 1 d .
C35 C 0.8059(7) -0.2077(7) 0.1058(3) 0.0256(16) Uani 1 1 d .
H35A H 0.8852 -0.2157 0.1136 0.031 Uiso 1 1 calc R
H35B H 0.7636 -0.2746 0.0810 0.031 Uiso 1 1 calc R
C36 C 0.5296(6) -0.1564(6) 0.0819(3) 0.0196(14) Uani 1 1 d .
H36A H 0.4553 -0.1349 0.0779 0.023 Uiso 1 1 calc R
H36B H 0.5195 -0.2315 0.0615 0.023 Uiso 1 1 calc R
C37 C 0.6812(8) -0.2140(7) -0.0093(3) 0.0311(17) Uani 1 1 d .
H37A H 0.7503 -0.2280 -0.0230 0.047 Uiso 1 1 calc R
H37B H 0.6275 -0.2039 -0.0388 0.047 Uiso 1 1 calc R
H37C H 0.6476 -0.2756 0.0054 0.047 Uiso 1 1 calc R
C38 C 0.7554(6) -0.0106(7) -0.0461(3) 0.0219(14) Uani 1 1 d .
H38A H 0.6768 -0.0302 -0.0637 0.033 Uiso 1 1 calc R
H38B H 0.7962 -0.0666 -0.0599 0.033 Uiso 1 1 calc R
H38C H 0.7909 0.0587 -0.0536 0.033 Uiso 1 1 calc R
C39 C 0.8777(7) 0.6045(7) 0.4561(4) 0.0343(19) Uani 1 1 d .
H39A H 0.9333 0.6006 0.4862 0.051 Uiso 1 1 calc R
H39B H 0.8067 0.6139 0.4692 0.051 Uiso 1 1 calc R
H39C H 0.9060 0.6661 0.4401 0.051 Uiso 1 1 calc R
C40 C 0.7802(7) 0.4031(8) 0.4915(3) 0.036(2) Uani 1 1 d .
H40A H 0.8524 0.4291 0.5154 0.054 Uiso 1 1 calc R
H40B H 0.7434 0.3338 0.4984 0.054 Uiso 1 1 calc R
H40C H 0.7316 0.4559 0.4980 0.054 Uiso 1 1 calc R
N1 N 0.8024(6) -0.1145(6) 0.0786(3) 0.0269(14) Uani 1 1 d .
N2 N 0.8781(5) 0.0283(6) 0.0440(2) 0.0224(13) Uani 1 1 d .
N3 N 0.6084(5) -0.0855(5) 0.0573(3) 0.0232(13) Uani 1 1 d .
N4 N 0.6866(5) 0.0748(5) 0.0372(2) 0.0168(11) Uani 1 1 d .
N5 N 0.9525(5) 0.2269(6) 0.0735(2) 0.0229(13) Uani 1 1 d .
N6 N 1.0103(5) 0.3835(5) 0.1354(2) 0.0208(12) Uani 1 1 d .
N7 N 0.7612(5) 0.2697(5) 0.0625(2) 0.0175(11) Uani 1 1 d .
N8 N 0.8236(5) 0.4340(5) 0.1174(2) 0.0203(12) Uani 1 1 d .
N9 N 1.0301(5) 0.5021(5) 0.2244(3) 0.0222(13) Uani 1 1 d .
N10 N 1.0133(5) 0.5349(5) 0.3138(3) 0.0213(13) Uani 1 1 d .
N11 N 0.8508(5) 0.5670(5) 0.2035(3) 0.0270(14) Uani 1 1 d .
N12 N 0.8289(5) 0.5871(5) 0.2912(3) 0.0278(15) Uani 1 1 d .
N13 N 0.9645(5) 0.4722(5) 0.3969(2) 0.0224(13) Uani 1 1 d .
N14 N 0.8859(5) 0.3180(5) 0.4223(3) 0.0217(13) Uani 1 1 d .
N15 N 0.7730(6) 0.5000(5) 0.3661(3) 0.0286(15) Uani 1 1 d .
N16 N 0.6921(5) 0.3494(6) 0.3936(3) 0.0273(14) Uani 1 1 d .
N17 N 0.8130(5) 0.1192(5) 0.3961(2) 0.0205(12) Uani 1 1 d .
N18 N 0.7657(5) -0.0353(5) 0.3327(2) 0.0211(12) Uani 1 1 d .
N19 N 0.6222(5) 0.1521(6) 0.3683(3) 0.0287(15) Uani 1 1 d .
N20 N 0.5642(6) -0.0188(6) 0.3178(3) 0.0324(16) Uani 1 1 d .
N21 N 0.7449(5) -0.1641(5) 0.2459(3) 0.0237(13) Uani 1 1 d .
N22 N 0.7567(5) -0.1947(5) 0.1568(2) 0.0212(12) Uani 1 1 d .
N23 N 0.5477(5) -0.1328(5) 0.2276(2) 0.0191(12) Uani 1 1 d .
N24 N 0.5643(5) -0.1552(5) 0.1390(2) 0.0164(11) Uani 1 1 d .
O1 O 0.9933(5) -0.0297(5) 0.1083(2) 0.0337(13) Uani 1 1 d .
O6 O 1.1157(4) 0.2446(5) 0.1373(2) 0.0278(12) Uani 1 1 d .
O3 O 1.1242(4) 0.4103(4) 0.2824(2) 0.0188(10) Uani 1 1 d .
O4 O 1.0621(4) 0.3282(4) 0.3921(2) 0.0219(10) Uani 1 1 d .
O5 O 0.9581(4) 0.0503(4) 0.3565(2) 0.0193(10) Uani 1 1 d .
O2 O 0.9247(5) -0.1385(4) 0.2192(2) 0.0268(11) Uani 1 1 d .
O7 O 0.5157(4) 0.0636(4) 0.0732(2) 0.0226(10) Uani 1 1 d .
O8 O 0.6292(4) 0.3563(4) 0.1050(2) 0.0196(10) Uani 1 1 d .
O9 O 0.6669(5) 0.5434(5) 0.2249(3) 0.0317(13) Uani 1 1 d .
O10 O 0.5969(5) 0.4010(5) 0.3200(2) 0.0320(13) Uani 1 1 d .
O11 O 0.4615(5) 0.1188(5) 0.3018(2) 0.0356(14) Uani 1 1 d .
O12 O 0.4364(4) -0.0505(4) 0.1723(2) 0.0254(11) Uani 1 1 d .
C41 C 0.3470(6) 0.6018(6) 0.2343(3) 0.0256(16) Uani 1 1 d .
H41 H 0.3354 0.6419 0.2675 0.031 Uiso 1 1 calc R
C42 C 0.3415(6) 0.6491(6) 0.1879(4) 0.0293(17) Uani 1 1 d .
H42 H 0.3240 0.7189 0.1898 0.035 Uiso 1 1 calc R
C43 C 0.3624(8) 0.5906(7) 0.1390(4) 0.036(2) Uani 1 1 d .
H43 H 0.3599 0.6206 0.1076 0.044 Uiso 1 1 calc R
C44 C 0.3870(8) 0.4870(7) 0.1378(4) 0.0329(18) Uani 1 1 d .
H44 H 0.4031 0.4468 0.1056 0.040 Uiso 1 1 calc R
C45 C 0.3877(6) 0.4430(6) 0.1849(3) 0.0214(14) Uani 1 1 d .
C46 C 0.4089(6) 0.3270(6) 0.1836(3) 0.0232(15) Uani 1 1 d .
H46A H 0.3632 0.2925 0.2078 0.028 Uiso 1 1 calc R
H46B H 0.3850 0.2835 0.1467 0.028 Uiso 1 1 calc R
C47 C 0.5553(8) 0.2137(8) 0.1996(4) 0.039(2) Uani 1 1 d .
H47A H 0.5235 0.1665 0.1642 0.046 Uiso 1 1 calc R
H47B H 0.5209 0.1818 0.2279 0.046 Uiso 1 1 calc R
C48 C 0.6878(9) 0.2275(10) 0.2100(5) 0.049(2) Uani 1 1 d .
H48A H 0.7224 0.2742 0.1869 0.058 Uiso 1 1 calc R
H48B H 0.7170 0.2620 0.2480 0.058 Uiso 1 1 calc R
C49 C 0.7182(11) 0.1160(11) 0.1971(5) 0.057(3) Uani 1 1 d .
H49A H 0.6746 0.0765 0.1620 0.069 Uiso 1 1 calc R
H49B H 0.6947 0.0751 0.2248 0.069 Uiso 1 1 calc R
C50 C 0.8458(10) 0.1184(10) 0.1949(4) 0.049(2) Uani 1 1 d .
H50A H 0.8557 0.0438 0.1815 0.059 Uiso 1 1 calc R
H50B H 0.8697 0.1621 0.1684 0.059 Uiso 1 1 calc R
C51 C 0.9183(8) 0.1607(11) 0.2445(5) 0.052(3) Uani 1 1 d .
H51A H 0.8830 0.1309 0.2732 0.063 Uiso 1 1 calc R
H51B H 0.9241 0.2400 0.2530 0.063 Uiso 1 1 calc R
C52 C 1.0396(7) 0.1371(7) 0.2465(3) 0.0283(16) Uani 1 1 d .
H52A H 1.0364 0.0581 0.2400 0.034 Uiso 1 1 calc R
H52B H 1.0772 0.1665 0.2184 0.034 Uiso 1 1 calc R
C53 C 1.2282(6) 0.1772(6) 0.3085(3) 0.0194(14) Uani 1 1 d .
H53A H 1.2317 0.0995 0.3022 0.023 Uiso 1 1 calc R
H53B H 1.2681 0.2103 0.2820 0.023 Uiso 1 1 calc R
C54 C 1.2843(6) 0.2324(7) 0.3654(3) 0.0241(15) Uani 1 1 d .
C55 C 1.2827(8) 0.1738(8) 0.4067(4) 0.0363(19) Uani 1 1 d .
H55 H 1.2504 0.0989 0.3993 0.044 Uiso 1 1 calc R
C56 C 1.3308(10) 0.2293(10) 0.4606(4) 0.049(3) Uani 1 1 d .
H56 H 1.3284 0.1920 0.4895 0.059 Uiso 1 1 calc R
C57 C 1.3813(8) 0.3389(10) 0.4701(4) 0.045(2) Uani 1 1 d .
H57 H 1.4146 0.3772 0.5052 0.054 Uiso 1 1 calc R
C58 C 1.3813(7) 0.3918(8) 0.4250(3) 0.0336(19) Uani 1 1 d .
H58 H 1.4154 0.4662 0.4312 0.040 Uiso 1 1 calc R
N25 N 0.3691(5) 0.4986(5) 0.2322(3) 0.0200(12) Uani 1 1 d .
N26 N 1.3350(5) 0.3409(5) 0.3741(3) 0.0249(13) Uani 1 1 d .
N27 N 0.5335(5) 0.3291(5) 0.2012(3) 0.0232(13) Uani 1 1 d .
H27A H 0.5555 0.3692 0.2355 0.028 Uiso 1 1 calc R
H27B H 0.5758 0.3615 0.1788 0.028 Uiso 1 1 calc R
N28 N 1.1049(5) 0.1903(5) 0.3018(2) 0.0197(12) Uani 1 1 d .
H28A H 1.0696 0.1610 0.3273 0.024 Uiso 1 1 calc R
H28B H 1.1031 0.2627 0.3080 0.024 Uiso 1 1 calc R
O6W O 1.4954(12) 0.4340(9) -0.0312(6) 0.038(3) Uani 0.50 1 d PU
O5W O 1.4317(14) 0.4952(12) -0.0132(6) 0.051(4) Uani 0.50 1 d P
O2W O 1.2930(19) 0.4940(16) -0.0134(7) 0.077(5) Uani 0.50 1 d PU
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'
Cl Cl 0.1484 0.1585 '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
N26 Ag1 N25 167.7(2) 1_455 .
O15 Ag2 O1W 99.9(4) . .
O15 Ag2 O17 81.8(4) . .
O1W Ag2 O17 137.8(2) . .
O15 Ag2 O2 91.2(4) . .
O1W Ag2 O2 131.3(2) . .
O17 Ag2 O2 90.6(2) . .
O15 Ag2 O1 177.0(4) . .
O1W Ag2 O1 82.8(2) . .
O17 Ag2 O1 97.2(2) . .
O2 Ag2 O1 85.89(18) . .
Ag2 O1W H1WA 111.6 . .
Ag2 O1W H1WB 111.5 . .
H1WA O1W H1WB 109.4 . .
O21 N31 O20 122.1(12) . .
O21 N31 O19 119.1(13) . .
O20 N31 O19 117.3(13) . .
N29 O15 Ag2 125.5(11) . .
O15 N29 O13 119.8(16) . .
O15 N29 O14 122.7(17) . .
O13 N29 O14 115.6(15) . .
N30 O17 Ag2 106.1(6) . .
O16 N30 O17 125.0(10) . .
O16 N30 O18 111.7(11) . .
O17 N30 O18 120.1(8) . .
O1 C1 N2 125.5(7) . .
O1 C1 N1 125.8(7) . .
N2 C1 N1 108.7(6) . .
N3 C2 N1 112.5(6) . .
N3 C2 C37 111.8(7) . .
N1 C2 C37 112.5(6) . .
N3 C2 C3 102.7(5) . .
N1 C2 C3 102.0(6) . .
C37 C2 C3 114.7(6) . .
N2 C3 N4 113.4(6) . .
N2 C3 C38 111.1(5) . .
N4 C3 C38 111.0(5) . .
N2 C3 C2 102.5(5) . .
N4 C3 C2 102.5(5) . .
C38 C3 C2 115.9(6) . .
O7 C4 N4 124.9(7) . .
O7 C4 N3 126.1(6) . .
N4 C4 N3 109.0(6) . .
N5 C5 N2 115.7(6) . .
N5 C5 H5A 108.4 . .
N2 C5 H5A 108.4 . .
N5 C5 H5B 108.4 . .
N2 C5 H5B 108.4 . .
H5A C5 H5B 107.4 . .
N7 C6 N4 112.7(5) . .
N7 C6 H6A 109.0 . .
N4 C6 H6A 109.0 . .
N7 C6 H6B 109.0 . .
N4 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O6 C7 N6 128.5(7) . .
O6 C7 N5 123.9(7) . .
N6 C7 N5 107.6(6) . .
N5 C8 N7 113.7(6) . .
N5 C8 C9 104.5(5) . .
N7 C8 C9 103.1(6) . .
N5 C8 H8 111.7 . .
N7 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N8 C9 N6 114.9(6) . .
N8 C9 C8 104.1(5) . .
N6 C9 C8 102.7(6) . .
N8 C9 H9 111.5 . .
N6 C9 H9 111.5 . .
C8 C9 H9 111.5 . .
O8 C10 N8 126.2(6) . .
O8 C10 N7 126.0(6) . .
N8 C10 N7 107.8(6) . .
N9 C11 N6 114.1(6) . .
N9 C11 H11A 108.7 . .
N6 C11 H11A 108.7 . .
N9 C11 H11B 108.7 . .
N6 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N8 C12 N11 112.6(5) . .
N8 C12 H12A 109.1 . .
N11 C12 H12A 109.1 . .
N8 C12 H12B 109.1 . .
N11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
O3 C13 N10 125.7(6) . .
O3 C13 N9 124.3(7) . .
N10 C13 N9 109.9(6) . .
N11 C14 N9 115.4(6) . .
N11 C14 C15 102.9(6) . .
N9 C14 C15 104.5(6) . .
N11 C14 H14 111.2 . .
N9 C14 H14 111.2 . .
C15 C14 H14 111.2 . .
N10 C15 N12 114.4(6) . .
N10 C15 C14 102.6(6) . .
N12 C15 C14 103.1(6) . .
N10 C15 H15 112.0 . .
N12 C15 H15 112.0 . .
C14 C15 H15 112.0 . .
O9 C16 N11 124.6(7) . .
O9 C16 N12 126.2(8) . .
N11 C16 N12 109.2(7) . .
N10 C17 N13 114.5(6) . .
N10 C17 H17A 108.6 . .
N13 C17 H17A 108.6 . .
N10 C17 H17B 108.6 . .
N13 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 115.0(6) . .
N12 C18 H18A 108.5 . .
N15 C18 H18A 108.5 . .
N12 C18 H18B 108.5 . .
N15 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
O4 C19 N14 125.3(7) . .
O4 C19 N13 125.7(7) . .
N14 C19 N13 109.0(6) . .
N15 C20 N13 113.0(6) . .
N15 C20 C39 111.7(6) . .
N13 C20 C39 111.7(6) . .
N15 C20 C21 102.1(6) . .
N13 C20 C21 102.2(6) . .
C39 C20 C21 115.6(7) . .
N14 C21 N16 113.4(6) . .
N14 C21 C40 110.9(7) . .
N16 C21 C40 111.4(6) . .
N14 C21 C20 102.6(6) . .
N16 C21 C20 102.4(6) . .
C40 C21 C20 115.7(7) . .
O10 C22 N16 125.4(8) . .
O10 C22 N15 125.2(8) . .
N16 C22 N15 109.3(6) . .
N14 C23 N17 114.8(6) . .
N14 C23 H23A 108.6 . .
N17 C23 H23A 108.6 . .
N14 C23 H23B 108.6 . .
N17 C23 H23B 108.6 . .
H23A C23 H23B 107.5 . .
N19 C24 N16 114.1(6) . .
N19 C24 H24A 108.7 . .
N16 C24 H24A 108.7 . .
N19 C24 H24B 108.7 . .
N16 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N18 126.8(6) . .
O5 C25 N17 124.5(6) . .
N18 C25 N17 108.6(6) . .
N19 C26 N17 113.5(7) . .
N19 C26 C27 104.2(6) . .
N17 C26 C27 102.9(5) . .
N19 C26 H26 111.9 . .
N17 C26 H26 111.9 . .
C27 C26 H26 111.9 . .
N20 C27 N18 114.2(6) . .
N20 C27 C26 103.3(6) . .
N18 C27 C26 103.5(6) . .
N20 C27 H27 111.8 . .
N18 C27 H27 111.8 . .
C26 C27 H27 111.8 . .
O11 C28 N19 125.5(8) . .
O11 C28 N20 127.1(7) . .
N19 C28 N20 107.4(7) . .
N21 C29 N18 114.2(6) . .
N21 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N21 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 113.8(6) . .
N20 C30 H30A 108.8 . .
N23 C30 H30A 108.8 . .
N20 C30 H30B 108.8 . .
N23 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O2 C31 N21 126.8(7) . .
O2 C31 N22 125.2(7) . .
N21 C31 N22 108.0(6) . .
N21 C32 N23 115.4(5) . .
N21 C32 C33 103.2(5) . .
N23 C32 C33 103.8(5) . .
N21 C32 H32 111.3 . .
N23 C32 H32 111.3 . .
C33 C32 H32 111.3 . .
N22 C33 N24 114.4(5) . .
N22 C33 C32 103.9(5) . .
N24 C33 C32 103.2(5) . .
N22 C33 H33 111.6 . .
N24 C33 H33 111.6 . .
C32 C33 H33 111.6 . .
O12 C34 N23 126.2(7) . .
O12 C34 N24 124.8(7) . .
N23 C34 N24 109.0(6) . .
N1 C35 N22 112.6(6) . .
N1 C35 H35A 109.1 . .
N22 C35 H35A 109.1 . .
N1 C35 H35B 109.1 . .
N22 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
N24 C36 N3 115.4(6) . .
N24 C36 H36A 108.4 . .
N3 C36 H36A 108.4 . .
N24 C36 H36B 108.4 . .
N3 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
C2 C37 H37A 109.5 . .
C2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C3 C38 H38A 109.5 . .
C3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C20 C39 H39A 109.5 . .
C20 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C20 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C21 C40 H40A 109.5 . .
C21 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C21 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C1 N1 C35 120.9(6) . .
C1 N1 C2 112.5(6) . .
C35 N1 C2 124.1(7) . .
C1 N2 C5 121.6(6) . .
C1 N2 C3 113.2(6) . .
C5 N2 C3 124.9(6) . .
C4 N3 C2 113.0(6) . .
C4 N3 C36 119.9(6) . .
C2 N3 C36 126.8(6) . .
C4 N4 C6 118.7(5) . .
C4 N4 C3 112.0(6) . .
C6 N4 C3 126.8(5) . .
C7 N5 C5 122.6(6) . .
C7 N5 C8 111.1(6) . .
C5 N5 C8 123.2(6) . .
C7 N6 C11 123.0(6) . .
C7 N6 C9 112.7(6) . .
C11 N6 C9 121.5(6) . .
C10 N7 C6 123.2(6) . .
C10 N7 C8 111.7(6) . .
C6 N7 C8 121.7(6) . .
C10 N8 C9 112.7(6) . .
C10 N8 C12 121.9(6) . .
C9 N8 C12 122.4(6) . .
C13 N9 C11 122.1(6) . .
C13 N9 C14 109.9(6) . .
C11 N9 C14 125.2(6) . .
C13 N10 C15 112.7(6) . .
C13 N10 C17 123.0(6) . .
C15 N10 C17 122.1(6) . .
C16 N11 C14 112.7(7) . .
C16 N11 C12 121.9(6) . .
C14 N11 C12 125.4(7) . .
C16 N12 C18 124.0(7) . .
C16 N12 C15 111.9(7) . .
C18 N12 C15 123.9(6) . .
C19 N13 C20 113.4(7) . .
C19 N13 C17 120.9(6) . .
C20 N13 C17 125.4(6) . .
C19 N14 C23 119.7(6) . .
C19 N14 C21 112.9(6) . .
C23 N14 C21 127.2(6) . .
C22 N15 C20 113.7(7) . .
C22 N15 C18 120.8(6) . .
C20 N15 C18 124.5(6) . .
C22 N16 C24 122.7(7) . .
C22 N16 C21 112.5(7) . .
C24 N16 C21 124.7(7) . .
C25 N17 C26 112.1(6) . .
C25 N17 C23 124.1(6) . .
C26 N17 C23 123.2(6) . .
C25 N18 C29 122.0(6) . .
C25 N18 C27 111.2(5) . .
C29 N18 C27 120.0(6) . .
C28 N19 C24 120.1(7) . .
C28 N19 C26 111.4(7) . .
C24 N19 C26 122.2(6) . .
C28 N20 C30 122.6(7) . .
C28 N20 C27 112.1(6) . .
C30 N20 C27 125.2(7) . .
C31 N21 C29 122.3(6) . .
C31 N21 C32 113.0(6) . .
C29 N21 C32 123.9(6) . .
C31 N22 C33 111.6(5) . .
C31 N22 C35 125.0(6) . .
C33 N22 C35 123.0(6) . .
C34 N23 C30 122.9(6) . .
C34 N23 C32 111.8(5) . .
C30 N23 C32 123.8(6) . .
C34 N24 C36 122.0(6) . .
C34 N24 C33 111.7(5) . .
C36 N24 C33 124.2(6) . .
C1 O1 Ag2 146.0(5) . .
C31 O2 Ag2 145.2(5) . .
N25 C41 C42 121.7(7) . .
N25 C41 H41 119.2 . .
C42 C41 H41 119.2 . .
C43 C42 C41 118.9(7) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C44 C43 C42 118.7(8) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C43 C44 C45 119.6(8) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
N25 C45 C44 122.3(7) . .
N25 C45 C46 117.4(7) . .
C44 C45 C46 120.3(7) . .
N27 C46 C45 110.8(6) . .
N27 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
N27 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
N27 C47 C48 105.1(8) . .
N27 C47 H47A 110.7 . .
C48 C47 H47A 110.7 . .
N27 C47 H47B 110.7 . .
C48 C47 H47B 110.7 . .
H47A C47 H47B 108.8 . .
C49 C48 C47 108.7(9) . .
C49 C48 H48A 109.9 . .
C47 C48 H48A 109.9 . .
C49 C48 H48B 110.0 . .
C47 C48 H48B 110.0 . .
H48A C48 H48B 108.3 . .
C48 C49 C50 114.4(10) . .
C48 C49 H49A 108.7 . .
C50 C49 H49A 108.7 . .
C48 C49 H49B 108.7 . .
C50 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
C51 C50 C49 115.3(10) . .
C51 C50 H50A 108.5 . .
C49 C50 H50A 108.5 . .
C51 C50 H50B 108.5 . .
C49 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
C50 C51 C52 115.6(10) . .
C50 C51 H51A 108.4 . .
C52 C51 H51A 108.4 . .
C50 C51 H51B 108.4 . .
C52 C51 H51B 108.4 . .
H51A C51 H51B 107.4 . .
N28 C52 C51 108.1(8) . .
N28 C52 H52A 110.1 . .
C51 C52 H52A 110.1 . .
N28 C52 H52B 110.1 . .
C51 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
C54 C53 N28 108.8(5) . .
C54 C53 H53A 109.9 . .
N28 C53 H53A 109.9 . .
C54 C53 H53B 109.9 . .
N28 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
N26 C54 C55 122.4(7) . .
N26 C54 C53 117.7(7) . .
C55 C54 C53 119.9(7) . .
C54 C55 C56 118.8(9) . .
C54 C55 H55 120.6 . .
C56 C55 H55 120.6 . .
C57 C56 C55 119.3(9) . .
C57 C56 H56 120.3 . .
C55 C56 H56 120.3 . .
C56 C57 C58 118.0(8) . .
C56 C57 H57 121.0 . .
C58 C57 H57 121.0 . .
N26 C58 C57 123.3(9) . .
N26 C58 H58 118.4 . .
C57 C58 H58 118.4 . .
C45 N25 C41 118.7(7) . .
C45 N25 Ag1 125.8(5) . .
C41 N25 Ag1 115.4(5) . .
C58 N26 C54 118.1(7) . .
C58 N26 Ag1 116.6(6) . 1_655
C54 N26 Ag1 125.1(5) . 1_655
C46 N27 C47 111.1(6) . .
C46 N27 H27A 109.4 . .
C47 N27 H27A 109.4 . .
C46 N27 H27B 109.4 . .
C47 N27 H27B 109.4 . .
H27A N27 H27B 108.0 . .
C52 N28 C53 113.6(6) . .
C52 N28 H28A 108.9 . .
C53 N28 H28A 108.9 . .
C52 N28 H28B 108.9 . .
C53 N28 H28B 108.9 . .
H28A N28 H28B 107.7 . .
O5W O6W O5W 78.1(13) . 2_865
O6W O5W O6W 101.9(13) . 2_865
O6W O5W O2W 139.3(14) . .
O6W O5W O2W 115.3(14) 2_865 .
O6W O5W O5W 55.2(12) . 2_865
O6W O5W O5W 46.7(9) 2_865 2_865
O2W O5W O5W 157.3(17) . 2_865
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N26 2.202(7) 1_455
Ag1 N25 2.214(6) .
Ag2 O15 2.354(14) .
Ag2 O1W 2.363(8) .
Ag2 O17 2.376(7) .
Ag2 O2 2.476(6) .
Ag2 O1 2.548(6) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
Cl1 Cl1' 1.570(19) .
O19 N31 1.247(9) .
O20 N31 1.247(9) .
O21 N31 1.229(9) .
O13 N29 1.31(2) .
O14 N29 1.356(19) .
O15 N29 1.25(2) .
O16 N30 1.190(12) .
O17 N30 1.234(13) .
O18 N30 1.356(14) .
C1 O1 1.221(9) .
C1 N2 1.361(9) .
C1 N1 1.378(11) .
C2 N3 1.442(9) .
C2 N1 1.469(10) .
C2 C37 1.518(11) .
C2 C3 1.592(10) .
C3 N2 1.463(9) .
C3 N4 1.467(9) .
C3 C38 1.524(9) .
C4 O7 1.240(8) .
C4 N4 1.369(9) .
C4 N3 1.377(10) .
C5 N5 1.430(10) .
C5 N2 1.460(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N7 1.431(9) .
C6 N4 1.450(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O6 1.228(9) .
C7 N6 1.354(11) .
C7 N5 1.403(10) .
C8 N5 1.446(9) .
C8 N7 1.457(8) .
C8 C9 1.540(10) .
C8 H8 0.9800 .
C9 N8 1.428(10) .
C9 N6 1.460(8) .
C9 H9 0.9800 .
C10 O8 1.223(8) .
C10 N8 1.374(9) .
C10 N7 1.375(9) .
C11 N9 1.430(11) .
C11 N6 1.446(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N8 1.460(10) .
C12 N11 1.462(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O3 1.239(9) .
C13 N10 1.356(10) .
C13 N9 1.380(9) .
C14 N11 1.448(9) .
C14 N9 1.454(10) .
C14 C15 1.561(12) .
C14 H14 0.9800 .
C15 N10 1.440(9) .
C15 N12 1.459(10) .
C15 H15 0.9800 .
C16 O9 1.238(10) .
C16 N11 1.358(12) .
C16 N12 1.360(11) .
C17 N10 1.443(10) .
C17 N13 1.464(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N12 1.421(12) .
C18 N15 1.463(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.222(9) .
C19 N14 1.369(10) .
C19 N13 1.372(10) .
C20 N15 1.455(10) .
C20 N13 1.459(9) .
C20 C39 1.527(9) .
C20 C21 1.605(12) .
C21 N14 1.464(9) .
C21 N16 1.479(9) .
C21 C40 1.520(10) .
C22 O10 1.229(10) .
C22 N16 1.362(12) .
C22 N15 1.369(11) .
C23 N14 1.436(10) .
C23 N17 1.462(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N19 1.430(10) .
C24 N16 1.451(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O5 1.234(9) .
C25 N18 1.359(9) .
C25 N17 1.374(9) .
C26 N19 1.444(11) .
C26 N17 1.460(9) .
C26 C27 1.540(10) .
C26 H26 0.9800 .
C27 N20 1.441(11) .
C27 N18 1.466(9) .
C27 H27 0.9800 .
C28 O11 1.225(11) .
C28 N19 1.379(10) .
C28 N20 1.398(12) .
C29 N21 1.430(10) .
C29 N18 1.460(9) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N20 1.436(10) .
C30 N23 1.447(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O2 1.220(9) .
C31 N21 1.358(9) .
C31 N22 1.384(10) .
C32 N21 1.447(9) .
C32 N23 1.459(9) .
C32 C33 1.540(9) .
C32 H32 0.9800 .
C33 N22 1.452(9) .
C33 N24 1.453(8) .
C33 H33 0.9800 .
C34 O12 1.231(9) .
C34 N23 1.352(10) .
C34 N24 1.378(9) .
C35 N1 1.458(9) .
C35 N22 1.461(9) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N24 1.438(9) .
C36 N3 1.446(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N25 1.361(10) .
C41 C42 1.395(13) .
C41 H41 0.9300 .
C42 C43 1.383(13) .
C42 H42 0.9300 .
C43 C44 1.380(13) .
C43 H43 0.9300 .
C44 C45 1.389(12) .
C44 H44 0.9300 .
C45 N25 1.326(10) .
C45 C46 1.517(10) .
C46 N27 1.495(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N27 1.512(11) .
C47 C48 1.547(13) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.497(16) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.525(17) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.392(16) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.523(12) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 N28 1.487(10) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.492(10) .
C53 N28 1.503(9) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 N26 1.360(11) .
C54 C55 1.372(12) .
C55 C56 1.409(13) .
C55 H55 0.9300 .
C56 C57 1.371(17) .
C56 H56 0.9300 .
C57 C58 1.406(15) .
C57 H57 0.9300 .
C58 N26 1.329(10) .
C58 H58 0.9300 .
N26 Ag1 2.202(7) 1_655
N27 H27A 0.9000 .
N27 H27B 0.9000 .
N28 H28A 0.9000 .
N28 H28B 0.9000 .
O6W O5W 1.24(2) .
O6W O5W 1.39(2) 2_865
O5W O6W 1.39(2) 2_865
O5W O2W 1.65(3) .
O5W O5W 1.66(3) 2_865
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
O1W Ag2 O15 N29 90.3(15) . .
O17 Ag2 O15 N29 -132.4(16) . .
O2 Ag2 O15 N29 -42.0(15) . .
O1 Ag2 O15 N29 -60(8) . .
Ag2 O15 N29 O13 155.0(13) . .
Ag2 O15 N29 O14 -8(3) . .
O15 Ag2 O17 N30 -108.0(8) . .
O1W Ag2 O17 N30 -12.3(9) . .
O2 Ag2 O17 N30 160.8(7) . .
O1 Ag2 O17 N30 74.9(7) . .
Ag2 O17 N30 O16 16.9(16) . .
Ag2 O17 N30 O18 175.2(10) . .
N3 C2 C3 N2 125.8(6) . .
N1 C2 C3 N2 9.2(7) . .
C37 C2 C3 N2 -112.7(7) . .
N3 C2 C3 N4 8.1(7) . .
N1 C2 C3 N4 -108.6(6) . .
C37 C2 C3 N4 129.5(6) . .
N3 C2 C3 C38 -113.0(6) . .
N1 C2 C3 C38 130.4(6) . .
C37 C2 C3 C38 8.5(9) . .
N5 C8 C9 N8 -124.1(5) . .
N7 C8 C9 N8 -5.0(6) . .
N5 C8 C9 N6 -4.0(6) . .
N7 C8 C9 N6 115.1(5) . .
N11 C14 C15 N10 123.4(6) . .
N9 C14 C15 N10 2.5(7) . .
N11 C14 C15 N12 4.4(6) . .
N9 C14 C15 N12 -116.5(6) . .
N15 C20 C21 N14 115.6(6) . .
N13 C20 C21 N14 -1.4(6) . .
C39 C20 C21 N14 -122.9(6) . .
N15 C20 C21 N16 -2.1(6) . .
N13 C20 C21 N16 -119.2(6) . .
C39 C20 C21 N16 119.3(7) . .
N15 C20 C21 C40 -123.5(7) . .
N13 C20 C21 C40 119.4(7) . .
C39 C20 C21 C40 -2.1(9) . .
N19 C26 C27 N20 -10.5(7) . .
N17 C26 C27 N20 -129.1(6) . .
N19 C26 C27 N18 108.8(7) . .
N17 C26 C27 N18 -9.9(8) . .
N21 C32 C33 N22 1.9(6) . .
N23 C32 C33 N22 122.7(5) . .
N21 C32 C33 N24 -117.7(6) . .
N23 C32 C33 N24 3.1(6) . .
O1 C1 N1 C35 -10.3(12) . .
N2 C1 N1 C35 169.5(6) . .
O1 C1 N1 C2 -173.2(7) . .
N2 C1 N1 C2 6.6(9) . .
N22 C35 N1 C1 105.1(8) . .
N22 C35 N1 C2 -94.1(9) . .
N3 C2 N1 C1 -119.3(7) . .
C37 C2 N1 C1 113.4(7) . .
C3 C2 N1 C1 -10.0(8) . .
N3 C2 N1 C35 78.5(8) . .
C37 C2 N1 C35 -48.8(9) . .
C3 C2 N1 C35 -172.2(6) . .
O1 C1 N2 C5 -6.5(12) . .
N1 C1 N2 C5 173.7(6) . .
O1 C1 N2 C3 -179.9(7) . .
N1 C1 N2 C3 0.3(9) . .
N5 C5 N2 C1 -92.8(8) . .
N5 C5 N2 C3 79.8(8) . .
N4 C3 N2 C1 103.5(7) . .
C38 C3 N2 C1 -130.7(7) . .
C2 C3 N2 C1 -6.3(8) . .
N4 C3 N2 C5 -69.6(8) . .
C38 C3 N2 C5 56.2(9) . .
C2 C3 N2 C5 -179.4(6) . .
O7 C4 N3 C2 177.6(7) . .
N4 C4 N3 C2 0.3(8) . .
O7 C4 N3 C36 -8.2(11) . .
N4 C4 N3 C36 174.5(6) . .
N1 C2 N3 C4 103.4(7) . .
C37 C2 N3 C4 -128.8(7) . .
C3 C2 N3 C4 -5.5(8) . .
N1 C2 N3 C36 -70.3(9) . .
C37 C2 N3 C36 57.5(9) . .
C3 C2 N3 C36 -179.2(7) . .
N24 C36 N3 C4 -90.1(8) . .
N24 C36 N3 C2 83.3(9) . .
O7 C4 N4 C6 -8.2(10) . .
N3 C4 N4 C6 169.2(6) . .
O7 C4 N4 C3 -171.6(7) . .
N3 C4 N4 C3 5.7(8) . .
N7 C6 N4 C4 108.6(7) . .
N7 C6 N4 C3 -90.7(8) . .
N2 C3 N4 C4 -118.4(6) . .
C38 C3 N4 C4 115.7(6) . .
C2 C3 N4 C4 -8.6(7) . .
N2 C3 N4 C6 79.8(8) . .
C38 C3 N4 C6 -46.1(9) . .
C2 C3 N4 C6 -170.4(6) . .
O6 C7 N5 C5 -10.0(11) . .
N6 C7 N5 C5 170.6(6) . .
O6 C7 N5 C8 -170.8(6) . .
N6 C7 N5 C8 9.8(7) . .
N2 C5 N5 C7 112.5(7) . .
N2 C5 N5 C8 -89.0(8) . .
N7 C8 N5 C7 -114.9(7) . .
C9 C8 N5 C7 -3.2(7) . .
N7 C8 N5 C5 84.5(8) . .
C9 C8 N5 C5 -163.9(6) . .
O6 C7 N6 C11 6.3(11) . .
N5 C7 N6 C11 -174.2(6) . .
O6 C7 N6 C9 167.8(7) . .
N5 C7 N6 C9 -12.8(7) . .
N9 C11 N6 C7 -120.0(7) . .
N9 C11 N6 C9 80.2(8) . .
N8 C9 N6 C7 122.8(6) . .
C8 C9 N6 C7 10.5(7) . .
N8 C9 N6 C11 -75.4(8) . .
C8 C9 N6 C11 172.2(6) . .
O8 C10 N7 C6 13.6(10) . .
N8 C10 N7 C6 -167.4(5) . .
O8 C10 N7 C8 172.9(6) . .
N8 C10 N7 C8 -8.1(7) . .
N4 C6 N7 C10 -118.5(6) . .
N4 C6 N7 C8 84.2(7) . .
N5 C8 N7 C10 120.6(6) . .
C9 C8 N7 C10 8.1(7) . .
N5 C8 N7 C6 -79.7(8) . .
C9 C8 N7 C6 167.8(5) . .
O8 C10 N8 C9 -176.5(6) . .
N7 C10 N8 C9 4.5(7) . .
O8 C10 N8 C12 -15.6(10) . .
N7 C10 N8 C12 165.4(6) . .
N6 C9 N8 C10 -111.0(7) . .
C8 C9 N8 C10 0.6(7) . .
N6 C9 N8 C12 88.2(8) . .
C8 C9 N8 C12 -160.3(6) . .
N11 C12 N8 C10 109.0(7) . .
N11 C12 N8 C9 -91.9(8) . .
O3 C13 N9 C11 -10.3(11) . .
N10 C13 N9 C11 168.5(6) . .
O3 C13 N9 C14 -172.3(6) . .
N10 C13 N9 C14 6.6(8) . .
N6 C11 N9 C13 109.4(7) . .
N6 C11 N9 C14 -91.5(8) . .
N11 C14 N9 C13 -117.7(7) . .
C15 C14 N9 C13 -5.5(7) . .
N11 C14 N9 C11 81.1(9) . .
C15 C14 N9 C11 -166.8(6) . .
O3 C13 N10 C15 173.9(7) . .
N9 C13 N10 C15 -4.9(8) . .
O3 C13 N10 C17 10.6(11) . .
N9 C13 N10 C17 -168.2(6) . .
N12 C15 N10 C13 112.1(7) . .
C14 C15 N10 C13 1.3(7) . .
N12 C15 N10 C17 -84.4(8) . .
C14 C15 N10 C17 164.7(6) . .
N13 C17 N10 C13 -102.7(8) . .
N13 C17 N10 C15 95.6(8) . .
O9 C16 N11 C14 179.9(7) . .
N12 C16 N11 C14 0.8(8) . .
O9 C16 N11 C12 -0.8(11) . .
N12 C16 N11 C12 -179.9(6) . .
N9 C14 N11 C16 109.8(8) . .
C15 C14 N11 C16 -3.3(7) . .
N9 C14 N11 C12 -69.5(9) . .
C15 C14 N11 C12 177.4(6) . .
N8 C12 N11 C16 -101.3(8) . .
N8 C12 N11 C14 77.8(8) . .
O9 C16 N12 C18 -0.8(11) . .
N11 C16 N12 C18 178.4(6) . .
O9 C16 N12 C15 -176.7(7) . .
N11 C16 N12 C15 2.4(8) . .
N15 C18 N12 C16 105.9(8) . .
N15 C18 N12 C15 -78.7(8) . .
N10 C15 N12 C16 -114.9(7) . .
C14 C15 N12 C16 -4.3(7) . .
N10 C15 N12 C18 69.2(9) . .
C14 C15 N12 C18 179.8(6) . .
O4 C19 N13 C20 -178.8(6) . .
N14 C19 N13 C20 -1.1(8) . .
O4 C19 N13 C17 7.4(10) . .
N14 C19 N13 C17 -174.8(6) . .
N15 C20 N13 C19 -107.4(7) . .
C39 C20 N13 C19 125.7(7) . .
C21 C20 N13 C19 1.6(7) . .
N15 C20 N13 C17 66.0(9) . .
C39 C20 N13 C17 -60.9(10) . .
C21 C20 N13 C17 175.0(6) . .
N10 C17 N13 C19 94.1(8) . .
N10 C17 N13 C20 -78.9(8) . .
O4 C19 N14 C23 3.3(10) . .
N13 C19 N14 C23 -174.4(6) . .
O4 C19 N14 C21 177.8(6) . .
N13 C19 N14 C21 0.0(8) . .
N17 C23 N14 C19 -103.3(7) . .
N17 C23 N14 C21 83.1(8) . .
N16 C21 N14 C19 110.5(7) . .
C40 C21 N14 C19 -123.2(7) . .
C20 C21 N14 C19 0.9(7) . .
N16 C21 N14 C23 -75.5(9) . .
C40 C21 N14 C23 50.7(9) . .
C20 C21 N14 C23 174.9(6) . .
O10 C22 N15 C20 177.6(7) . .
N16 C22 N15 C20 0.0(8) . .
O10 C22 N15 C18 8.7(11) . .
N16 C22 N15 C18 -168.9(6) . .
N13 C20 N15 C22 110.4(7) . .
C39 C20 N15 C22 -122.6(7) . .
C21 C20 N15 C22 1.4(7) . .
N13 C20 N15 C18 -81.3(9) . .
C39 C20 N15 C18 45.7(10) . .
C21 C20 N15 C18 169.8(7) . .
N12 C18 N15 C22 -97.1(8) . .
N12 C18 N15 C20 95.4(8) . .
O10 C22 N16 C24 -1.9(11) . .
N15 C22 N16 C24 175.7(6) . .
O10 C22 N16 C21 -179.2(7) . .
N15 C22 N16 C21 -1.6(8) . .
N19 C24 N16 C22 97.0(9) . .
N19 C24 N16 C21 -86.0(9) . .
N14 C21 N16 C22 -107.4(8) . .
C40 C21 N16 C22 126.6(7) . .
C20 C21 N16 C22 2.3(7) . .
N14 C21 N16 C24 75.3(9) . .
C40 C21 N16 C24 -50.6(10) . .
C20 C21 N16 C24 -174.9(6) . .
O5 C25 N17 C26 -175.9(7) . .
N18 C25 N17 C26 4.5(8) . .
O5 C25 N17 C23 -5.2(11) . .
N18 C25 N17 C23 175.2(6) . .
N19 C26 N17 C25 -108.1(7) . .
C27 C26 N17 C25 3.8(8) . .
N19 C26 N17 C23 81.1(8) . .
C27 C26 N17 C23 -167.0(7) . .
N14 C23 N17 C25 106.9(8) . .
N14 C23 N17 C26 -83.4(9) . .
O5 C25 N18 C29 17.8(11) . .
N17 C25 N18 C29 -162.6(6) . .
O5 C25 N18 C27 168.8(7) . .
N17 C25 N18 C27 -11.6(8) . .
N21 C29 N18 C25 -119.1(7) . .
N21 C29 N18 C27 92.3(8) . .
N20 C27 N18 C25 125.0(7) . .
C26 C27 N18 C25 13.5(8) . .
N20 C27 N18 C29 -83.3(9) . .
C26 C27 N18 C29 165.2(6) . .
O11 C28 N19 C24 17.1(13) . .
N20 C28 N19 C24 -163.8(7) . .
O11 C28 N19 C26 169.7(8) . .
N20 C28 N19 C26 -11.2(9) . .
N16 C24 N19 C28 -121.9(8) . .
N16 C24 N19 C26 88.5(10) . .
N17 C26 N19 C28 124.7(7) . .
C27 C26 N19 C28 13.6(8) . .
N17 C26 N19 C24 -83.3(9) . .
C27 C26 N19 C24 165.5(7) . .
O11 C28 N20 C30 -0.6(13) . .
N19 C28 N20 C30 -179.6(7) . .
O11 C28 N20 C27 -177.2(8) . .
N19 C28 N20 C27 3.7(9) . .
N23 C30 N20 C28 102.3(9) . .
N23 C30 N20 C27 -81.5(10) . .
N18 C27 N20 C28 -107.2(8) . .
C26 C27 N20 C28 4.5(9) . .
N18 C27 N20 C30 76.3(10) . .
C26 C27 N20 C30 -172.1(7) . .
O2 C31 N21 C29 -3.3(11) . .
N22 C31 N21 C29 176.0(6) . .
O2 C31 N21 C32 -173.1(6) . .
N22 C31 N21 C32 6.2(8) . .
N18 C29 N21 C31 108.1(8) . .
N18 C29 N21 C32 -83.2(9) . .
N23 C32 N21 C31 -117.6(6) . .
C33 C32 N21 C31 -5.0(7) . .
N23 C32 N21 C29 72.8(9) . .
C33 C32 N21 C29 -174.7(6) . .
O2 C31 N22 C33 174.6(6) . .
N21 C31 N22 C33 -4.7(7) . .
O2 C31 N22 C35 1.7(11) . .
N21 C31 N22 C35 -177.6(6) . .
N24 C33 N22 C31 113.3(6) . .
C32 C33 N22 C31 1.6(7) . .
N24 C33 N22 C35 -73.6(8) . .
C32 C33 N22 C35 174.7(6) . .
N1 C35 N22 C31 -101.6(8) . .
N1 C35 N22 C33 86.3(9) . .
O12 C34 N23 C30 9.0(11) . .
N24 C34 N23 C30 -171.3(6) . .
O12 C34 N23 C32 175.5(6) . .
N24 C34 N23 C32 -4.8(7) . .
N20 C30 N23 C34 -107.0(8) . .
N20 C30 N23 C32 88.1(9) . .
N21 C32 N23 C34 113.1(6) . .
C33 C32 N23 C34 0.9(7) . .
N21 C32 N23 C30 -80.6(8) . .
C33 C32 N23 C30 167.2(6) . .
O12 C34 N24 C36 -9.4(10) . .
N23 C34 N24 C36 170.8(6) . .
O12 C34 N24 C33 -173.2(6) . .
N23 C34 N24 C33 7.0(8) . .
N3 C36 N24 C34 109.2(7) . .
N3 C36 N24 C33 -89.1(8) . .
N22 C33 N24 C34 -118.3(6) . .
C32 C33 N24 C34 -6.2(7) . .
N22 C33 N24 C36 78.3(8) . .
C32 C33 N24 C36 -169.5(6) . .
N2 C1 O1 Ag2 -179.4(6) . .
N1 C1 O1 Ag2 0.3(15) . .
O15 Ag2 O1 C1 -19(7) . .
O1W Ag2 O1 C1 -169.8(10) . .
O17 Ag2 O1 C1 52.8(10) . .
O2 Ag2 O1 C1 -37.2(10) . .
N21 C31 O2 Ag2 -175.3(5) . .
N22 C31 O2 Ag2 5.5(12) . .
O15 Ag2 O2 C31 -144.2(9) . .
O1W Ag2 O2 C31 111.4(8) . .
O17 Ag2 O2 C31 -62.4(8) . .
O1 Ag2 O2 C31 34.8(8) . .
N25 C41 C42 C43 -2.0(11) . .
C41 C42 C43 C44 0.6(12) . .
C42 C43 C44 C45 1.5(13) . .
C43 C44 C45 N25 -2.3(12) . .
C43 C44 C45 C46 177.0(7) . .
N25 C45 C46 N27 -86.4(8) . .
C44 C45 C46 N27 94.2(8) . .
N27 C47 C48 C49 -167.8(9) . .
C47 C48 C49 C50 168.8(10) . .
C48 C49 C50 C51 65.9(14) . .
C49 C50 C51 C52 165.0(9) . .
C50 C51 C52 N28 178.8(9) . .
N28 C53 C54 N26 -89.4(7) . .
N28 C53 C54 C55 90.1(9) . .
N26 C54 C55 C56 2.8(13) . .
C53 C54 C55 C56 -176.6(8) . .
C54 C55 C56 C57 -2.2(15) . .
C55 C56 C57 C58 0.9(15) . .
C56 C57 C58 N26 0.0(14) . .
C44 C45 N25 C41 0.9(10) . .
C46 C45 N25 C41 -178.4(6) . .
C44 C45 N25 Ag1 177.8(6) . .
C46 C45 N25 Ag1 -1.6(9) . .
C42 C41 N25 C45 1.2(10) . .
C42 C41 N25 Ag1 -175.9(5) . .
N26 Ag1 N25 C45 -39.7(13) 1_455 .
N26 Ag1 N25 C41 137.2(9) 1_455 .
C57 C58 N26 C54 0.6(11) . .
C57 C58 N26 Ag1 -173.6(7) . 1_655
C55 C54 N26 C58 -2.0(11) . .
C53 C54 N26 C58 177.5(6) . .
C55 C54 N26 Ag1 171.6(6) . 1_655
C53 C54 N26 Ag1 -8.9(9) . 1_655
C45 C46 N27 C47 -179.7(7) . .
C48 C47 N27 C46 171.7(7) . .
C51 C52 N28 C53 -177.6(7) . .
C54 C53 N28 C52 -179.3(6) . .
O5W O6W O5W O6W 0.0 2_865 2_865
O5W O6W O5W O2W -156(2) 2_865 .
