#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:13:25 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177763 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/40/7224013.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_7224013
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Counter-ion control of structure in uranyl ion complexes with
 2,5-thiophenedicarboxylate
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_paper_doi               10.1039/C5CE02294K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C136 H104 Ag5 N21 O41 S6 U4'
_chemical_formula_weight         4372.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4849(2)
_cell_length_b                   26.8834(6)
_cell_length_c                   31.5917(8)
_cell_measurement_reflns_used    327711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.99
_cell_volume                     15699.1(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'one φ and five ω scans with 2° steps (343 frames)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            327711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.991
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             8376
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         29722
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+55.5132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.864
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                24835
_reflns_number_total             29722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02294k1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7224008--7224013.cif.'
_cod_database_code               7224013
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.08577(2) 0.67056(2) 0.45736(2) 0.03659(12) Uani 1 1 d . . .
U2 U 0.06864(2) 0.32654(2) 0.30027(2) 0.03494(11) Uani 1 1 d . . .
U3 U 0.56933(2) 0.17995(2) 0.19655(2) 0.03868(12) Uani 1 1 d . . .
U4 U 0.56028(2) -0.16987(2) 0.04717(2) 0.03434(11) Uani 1 1 d . . .
Ag1 Ag 1.03560(8) 0.50439(5) 0.13003(4) 0.0699(4) Uani 1 1 d . . .
Ag2 Ag 0.79375(7) 0.49672(4) 0.10836(4) 0.0602(3) Uani 1 1 d . . .
Ag3 Ag 0.62033(8) 0.51748(5) 0.12017(4) 0.0686(4) Uani 1 1 d . . .
Ag4 Ag 0.42279(9) 0.49966(5) 0.12752(4) 0.0784(4) Uani 1 1 d . . .
Ag5 Ag 0.22005(11) 0.48764(7) 0.14082(6) 0.1110(7) Uani 1 1 d . . .
S1 S 0.06954(17) 0.49303(12) 0.38473(10) 0.0394(7) Uani 1 1 d . . .
S2 S 0.34129(17) 0.75105(12) 0.48920(12) 0.0417(8) Uani 1 1 d . . .
S3 S 0.32414(18) 0.25566(12) 0.25316(11) 0.0388(7) Uani 1 1 d . . .
S4 S -0.17594(17) 0.25507(12) 0.23915(11) 0.0399(8) Uani 1 1 d . . .
S5 S 0.55706(16) 0.00755(11) 0.11601(10) 0.0362(7) Uani 1 1 d . . .
S6 S 0.31638(17) -0.25680(12) -0.00166(12) 0.0378(7) Uani 1 1 d . . .
O1 O 0.0703(5) 0.7082(3) 0.4133(3) 0.051(2) Uani 1 1 d . . .
O2 O 0.1010(5) 0.6329(4) 0.5019(3) 0.054(3) Uani 1 1 d . . .
O3 O 0.0782(5) 0.3723(3) 0.2597(3) 0.047(2) Uani 1 1 d . . .
O4 O 0.0587(5) 0.2810(3) 0.3403(3) 0.046(2) Uani 1 1 d . . .
O5 O 0.5596(5) 0.2231(3) 0.1543(3) 0.049(2) Uani 1 1 d . . .
O6 O 0.5794(5) 0.1370(3) 0.2386(3) 0.049(2) Uani 1 1 d . . .
O7 O 0.5665(5) -0.1310(3) 0.0021(3) 0.048(2) Uani 1 1 d . . .
O8 O 0.5547(5) -0.2088(3) 0.0920(3) 0.044(2) Uani 1 1 d . . .
O9 O 0.0995(5) 0.5966(3) 0.4129(3) 0.053(3) Uani 1 1 d . . .
O10 O -0.0107(4) 0.6139(3) 0.4341(4) 0.057(3) Uani 1 1 d . . .
O11 O -0.0268(4) 0.3793(3) 0.3326(3) 0.045(2) Uani 1 1 d . . .
O12 O 0.0878(4) 0.3921(3) 0.3537(3) 0.041(2) Uani 1 1 d . . .
O13 O 0.1915(4) 0.7201(3) 0.4760(3) 0.042(2) Uani 1 1 d . . .
O14 O 0.2116(4) 0.6574(3) 0.4336(3) 0.050(2) Uani 1 1 d . . .
O15 O 0.4654(5) 0.8070(4) 0.5171(4) 0.057(3) Uani 1 1 d . . .
O16 O 0.5527(4) 0.7576(3) 0.4956(3) 0.046(2) Uani 1 1 d . . .
O17 O 0.1957(4) 0.3379(3) 0.3216(3) 0.044(2) Uani 1 1 d . . .
O18 O 0.1754(5) 0.2835(4) 0.2717(3) 0.057(3) Uani 1 1 d . . .
O19 O 0.4481(5) 0.2019(4) 0.2196(3) 0.054(3) Uani 1 1 d . . .
O20 O 0.5355(5) 0.2443(4) 0.2505(3) 0.051(3) Uani 1 1 d . . .
O21 O 0.0334(5) 0.2650(3) 0.2446(3) 0.046(2) Uani 1 1 d . . .
O22 O -0.0530(5) 0.3060(3) 0.2752(3) 0.044(2) Uani 1 1 d . . .
O23 O -0.3245(5) 0.2261(3) 0.2202(3) 0.049(2) Uani 1 1 d . . .
O24 O -0.3033(4) 0.1670(3) 0.1746(3) 0.043(2) Uani 1 1 d . . .
O25 O 0.5843(4) 0.1085(3) 0.1481(3) 0.042(2) Uani 1 1 d . . .
O26 O 0.4731(5) 0.1280(3) 0.1647(3) 0.045(2) Uani 1 1 d . . .
O27 O 0.5784(5) -0.0955(3) 0.0900(3) 0.048(2) Uani 1 1 d . . .
O28 O 0.4649(5) -0.1137(3) 0.0756(3) 0.050(2) Uani 1 1 d . . .
O29 O 0.4380(5) -0.1977(3) 0.0276(3) 0.048(2) Uani 1 1 d . . .
O30 O 0.5265(4) -0.2396(3) -0.0010(3) 0.044(2) Uani 1 1 d . . .
O31 O 0.1660(4) -0.2838(3) -0.0211(3) 0.045(2) Uani 1 1 d . . .
O32 O 0.1886(4) -0.3439(4) -0.0672(3) 0.050(2) Uani 1 1 d . . .
O33 O 0.2502(13) -0.0168(8) 0.1567(8) 0.220(8) Uani 1 1 d D U .
O34 O 0.2025(12) 0.0569(8) 0.1711(6) 0.194(8) Uani 1 1 d D U .
O35 O 0.2465(10) 0.0399(9) 0.1070(6) 0.186(8) Uani 1 1 d D U .
O36 O -0.1409(11) 0.6833(8) 0.4137(7) 0.074(7) Uani 0.5 1 d . . P
H36A H -0.1912 0.6843 0.4046 0.089 Uiso 0.5 1 d R U P
H36B H -0.1056 0.6964 0.3954 0.089 Uiso 0.5 1 d R U P
O37 O -0.1340(9) 0.5831(6) 0.4928(7) 0.137(7) Uani 1 1 d . . .
O38 O 0.2724(8) 0.5711(4) 0.3862(4) 0.082(4) Uani 1 1 d . . .
O39 O 0.6200(6) 0.6764(5) 0.4499(4) 0.090(4) Uani 1 1 d . . .
H39A H 0.6143 0.6881 0.4230 0.108 Uiso 1 1 d R U .
H39B H 0.6521 0.6512 0.4507 0.108 Uiso 1 1 d R U .
O40 O 0.1434(15) 0.1808(8) 0.2312(7) 0.081(7) Uani 0.5 1 d . . P
H40A H 0.1770 0.1633 0.2515 0.097 Uiso 0.5 1 d R U P
H40B H 0.1725 0.1995 0.2108 0.097 Uiso 0.5 1 d R U P
O41 O 0.3583(11) 0.1990(6) 0.1345(6) 0.054(5) Uani 0.5 1 d . . P
O42 O 0.2306(14) 0.1021(8) 0.2537(6) 0.073(7) Uani 0.5 1 d . . P
O43 O 0.2564(11) 0.1147(10) 0.0452(7) 0.081(7) Uani 0.5 1 d . U P
O44 O 0.0802(17) 0.1388(10) 0.1644(7) 0.102(10) Uani 0.5 1 d . . P
N2 N 1.0590(8) 0.5939(5) 0.1296(4) 0.060(3) Uani 1 1 d . . .
N3 N 0.9848(6) 0.4795(5) 0.0671(4) 0.053(3) Uani 1 1 d . . .
N4 N 1.0449(7) 0.4151(5) 0.1248(4) 0.055(3) Uani 1 1 d . . .
N5 N 0.8475(6) 0.5754(4) 0.1150(4) 0.049(3) Uani 1 1 d . . .
N6 N 0.7703(6) 0.5397(4) 0.0469(4) 0.045(3) Uani 1 1 d . . .
N7 N 0.8183(6) 0.4126(4) 0.0990(4) 0.048(3) Uani 1 1 d . . .
N8 N 0.8046(7) 0.4612(4) 0.1757(4) 0.059(3) Uani 1 1 d . . .
N9 N 0.6580(7) 0.6002(5) 0.1195(4) 0.056(3) Uani 1 1 d . . .
N10 N 0.5817(6) 0.5527(5) 0.0577(4) 0.055(3) Uani 1 1 d . . .
N13 N 0.4428(8) 0.5858(5) 0.1238(5) 0.069(4) Uani 1 1 d . . .
N14 N 0.3831(7) 0.5273(5) 0.0633(4) 0.058(3) Uani 1 1 d . . .
N15 N 0.4449(8) 0.4160(5) 0.1328(5) 0.064(4) Uani 1 1 d . . .
N16 N 0.4157(7) 0.4769(5) 0.1982(4) 0.065(4) Uani 1 1 d . . .
N17 N 0.2151(10) 0.4952(7) 0.2150(5) 0.101(6) Uani 1 1 d . . .
N18 N 0.2468(7) 0.5669(6) 0.1591(5) 0.078(4) Uani 1 1 d . . .
N19 N 0.1790(7) 0.4787(6) 0.0704(5) 0.068(4) Uani 1 1 d . . .
N20 N 0.2426(7) 0.4087(7) 0.1208(5) 0.078(4) Uani 1 1 d . U .
N21 N 0.2371(16) 0.0284(8) 0.1458(7) 0.185(7) Uani 1 1 d D U .
C1 C 0.0338(6) 0.5845(5) 0.4156(5) 0.044(3) Uani 1 1 d . . .
C2 C 0.0081(7) 0.5374(5) 0.3987(5) 0.045(3) Uani 1 1 d . . .
C3 C -0.0631(7) 0.5227(5) 0.3915(4) 0.044(3) Uani 1 1 d . . .
H3 H -0.1041 0.5430 0.3970 0.053 Uiso 1 1 calc R U .
C4 C -0.0668(7) 0.4745(5) 0.3752(4) 0.046(3) Uani 1 1 d . . .
H4 H -0.1108 0.4580 0.3685 0.055 Uiso 1 1 calc R U .
C5 C 0.0012(6) 0.4535(5) 0.3701(4) 0.039(3) Uani 1 1 d . . .
C6 C 0.0216(7) 0.4050(5) 0.3519(4) 0.041(3) Uani 1 1 d . . .
C7 C 0.2335(6) 0.6936(4) 0.4559(5) 0.040(3) Uani 1 1 d . . .
C8 C 0.3123(6) 0.7042(4) 0.4575(4) 0.036(3) Uani 1 1 d . . .
C9 C 0.3686(6) 0.6797(5) 0.4384(4) 0.038(3) Uani 1 1 d . . .
H9 H 0.3624 0.6532 0.4189 0.045 Uiso 1 1 calc R U .
C10 C 0.4367(6) 0.6983(4) 0.4508(4) 0.042(3) Uani 1 1 d . . .
H10 H 0.4816 0.6853 0.4412 0.050 Uiso 1 1 calc R U .
C11 C 0.4302(6) 0.7377(4) 0.4785(4) 0.035(3) Uani 1 1 d . . .
C12 C 0.4856(7) 0.7681(5) 0.4975(4) 0.041(3) Uani 1 1 d . . .
C13 C 0.2179(7) 0.3064(5) 0.2954(4) 0.040(3) Uani 1 1 d . . .
C14 C 0.2958(7) 0.2953(4) 0.2920(4) 0.039(3) Uani 1 1 d . . .
C15 C 0.3522(6) 0.3154(4) 0.3158(4) 0.040(3) Uani 1 1 d . . .
H15 H 0.3466 0.3396 0.3375 0.048 Uiso 1 1 calc R U .
C16 C 0.4186(6) 0.2947(5) 0.3029(4) 0.041(3) Uani 1 1 d . . .
H16 H 0.4634 0.3018 0.3163 0.049 Uiso 1 1 calc R U .
C17 C 0.4120(6) 0.2637(4) 0.2695(4) 0.039(3) Uani 1 1 d D . .
C18 C 0.4700(7) 0.2353(5) 0.2450(5) 0.052(4) Uani 1 1 d D . .
C19 C -0.0321(6) 0.2738(4) 0.2505(4) 0.035(3) Uani 1 1 d . . .
C20 C -0.0875(6) 0.2465(4) 0.2253(4) 0.036(3) Uani 1 1 d . . .
C21 C -0.0802(6) 0.2144(5) 0.1920(5) 0.045(3) Uani 1 1 d . . .
H21 H -0.0351 0.2067 0.1792 0.053 Uiso 1 1 calc R U .
C22 C -0.1468(7) 0.1940(5) 0.1787(5) 0.045(3) Uani 1 1 d . . .
H22 H -0.1519 0.1702 0.1567 0.054 Uiso 1 1 calc R U .
C23 C -0.2020(7) 0.2130(4) 0.2013(4) 0.041(3) Uani 1 1 d . . .
C24 C -0.2815(7) 0.2011(5) 0.1988(5) 0.041(3) Uani 1 1 d . . .
C25 C 0.5181(6) 0.0989(5) 0.1482(4) 0.036(3) Uani 1 1 d . . .
C26 C 0.4943(6) 0.0512(4) 0.1314(4) 0.033(3) Uani 1 1 d . . .
C27 C 0.4246(7) 0.0330(4) 0.1281(4) 0.039(3) Uani 1 1 d . . .
H27 H 0.3828 0.0518 0.1353 0.047 Uiso 1 1 calc R U .
C28 C 0.4216(6) -0.0167(5) 0.1128(4) 0.040(3) Uani 1 1 d . . .
H28 H 0.3783 -0.0348 0.1077 0.049 Uiso 1 1 calc R U .
C29 C 0.4907(6) -0.0350(5) 0.1064(4) 0.041(3) Uani 1 1 d . . .
C30 C 0.5119(6) -0.0824(5) 0.0903(4) 0.040(3) Uani 1 1 d . . .
C31 C 0.4602(7) -0.2321(5) 0.0037(4) 0.039(3) Uani 1 1 d . . .
C32 C 0.4040(7) -0.2610(5) -0.0180(4) 0.039(3) Uani 1 1 d . . .
C33 C 0.4113(6) -0.2925(5) -0.0530(4) 0.037(3) Uani 1 1 d . . .
H33 H 0.4563 -0.2994 -0.0663 0.044 Uiso 1 1 calc R U .
C34 C 0.3439(6) -0.3132(5) -0.0664(4) 0.038(3) Uani 1 1 d . . .
H34 H 0.3384 -0.3353 -0.0897 0.046 Uiso 1 1 calc R U .
C35 C 0.2886(6) -0.2971(4) -0.0414(4) 0.038(3) Uani 1 1 d . . .
C36 C 0.2097(6) -0.3091(5) -0.0428(4) 0.038(3) Uani 1 1 d . . .
N1 N 1.0352(8) 0.5320(5) 0.1971(3) 0.092(4) Uani 1 1 d G U .
C37 C 1.0235(9) 0.4993(4) 0.2305(5) 0.114(5) Uani 1 1 d G U .
H37 H 1.0116 0.4655 0.2249 0.137 Uiso 1 1 calc R U .
C38 C 1.0292(10) 0.5160(6) 0.2720(4) 0.143(6) Uani 1 1 d G U .
H38 H 1.0213 0.4936 0.2948 0.171 Uiso 1 1 calc R U .
C39 C 1.0467(10) 0.5654(7) 0.2801(3) 0.146(6) Uani 1 1 d G U .
H39 H 1.0506 0.5768 0.3085 0.175 Uiso 1 1 calc R U .
C40 C 1.0583(10) 0.5981(5) 0.2467(5) 0.123(6) Uani 1 1 d G U .
H40 H 1.0702 0.6318 0.2522 0.148 Uiso 1 1 calc R U .
C41 C 1.0526(9) 0.5813(5) 0.2052(4) 0.096(5) Uani 1 1 d G U .
C42 C 1.0641(9) 0.6139(6) 0.1692(5) 0.061(4) Uani 1 1 d . . .
C43 C 1.0728(9) 0.6652(7) 0.1739(6) 0.076(5) Uani 1 1 d . . .
H43 H 1.0753 0.6797 0.2013 0.091 Uiso 1 1 calc R U .
C44 C 1.0775(10) 0.6937(7) 0.1388(7) 0.078(5) Uani 1 1 d . . .
H44 H 1.0830 0.7287 0.1415 0.093 Uiso 1 1 calc R U .
C45 C 1.0745(9) 0.6727(6) 0.0999(6) 0.068(4) Uani 1 1 d . . .
H45 H 1.0794 0.6923 0.0750 0.081 Uiso 1 1 calc R U .
C46 C 1.0645(10) 0.6238(6) 0.0977(5) 0.066(4) Uani 1 1 d . . .
H46 H 1.0610 0.6095 0.0703 0.079 Uiso 1 1 calc R U .
C47 C 0.9596(9) 0.5120(8) 0.0386(5) 0.082(6) Uani 1 1 d . . .
H47 H 0.9556 0.5458 0.0470 0.098 Uiso 1 1 calc R U .
C48 C 0.9394(9) 0.5002(8) -0.0014(5) 0.072(5) Uani 1 1 d . . .
H48 H 0.9192 0.5239 -0.0204 0.086 Uiso 1 1 calc R U .
C49 C 0.9507(9) 0.4510(8) -0.0124(5) 0.076(5) Uani 1 1 d . . .
H49 H 0.9402 0.4412 -0.0406 0.091 Uiso 1 1 calc R U .
C50 C 0.9756(10) 0.4161(7) 0.0146(5) 0.071(5) Uani 1 1 d . . .
H50 H 0.9821 0.3826 0.0059 0.085 Uiso 1 1 calc R U .
C51 C 0.9913(7) 0.4312(6) 0.0555(5) 0.054(4) Uani 1 1 d . . .
C52 C 1.0171(8) 0.3954(6) 0.0896(5) 0.054(4) Uani 1 1 d . . .
C53 C 1.0089(10) 0.3441(6) 0.0844(6) 0.072(5) Uani 1 1 d . . .
H53 H 0.9871 0.3303 0.0597 0.086 Uiso 1 1 calc R U .
C54 C 1.0344(10) 0.3141(7) 0.1171(6) 0.074(5) Uani 1 1 d . . .
H54 H 1.0327 0.2789 0.1144 0.089 Uiso 1 1 calc R U .
C55 C 1.0614(10) 0.3349(8) 0.1526(6) 0.083(5) Uani 1 1 d . . .
H55 H 1.0785 0.3147 0.1751 0.099 Uiso 1 1 calc R U .
C56 C 1.0638(10) 0.3843(7) 0.1555(6) 0.073(5) Uani 1 1 d . . .
H56 H 1.0801 0.3984 0.1814 0.087 Uiso 1 1 calc R U .
C57 C 0.8732(9) 0.5949(6) 0.1508(5) 0.064(4) Uani 1 1 d . . .
H57 H 0.8817 0.5732 0.1740 0.077 Uiso 1 1 calc R U .
C58 C 0.8886(9) 0.6462(7) 0.1562(6) 0.073(5) Uani 1 1 d . . .
H58 H 0.9079 0.6586 0.1820 0.087 Uiso 1 1 calc R U .
C59 C 0.8742(9) 0.6777(6) 0.1222(6) 0.077(5) Uani 1 1 d . . .
H59 H 0.8819 0.7126 0.1243 0.093 Uiso 1 1 calc R U .
C60 C 0.8483(7) 0.6563(5) 0.0850(5) 0.049(4) Uani 1 1 d . . .
H60 H 0.8400 0.6769 0.0611 0.059 Uiso 1 1 calc R U .
C61 C 0.8347(7) 0.6069(5) 0.0820(5) 0.042(3) Uani 1 1 d . . .
C62 C 0.8054(6) 0.5834(4) 0.0431(4) 0.042(3) Uani 1 1 d . . .
C63 C 0.8109(8) 0.6071(5) 0.0034(5) 0.050(4) Uani 1 1 d . . .
H63 H 0.8341 0.6386 0.0014 0.060 Uiso 1 1 calc R U .
C64 C 0.7834(9) 0.5855(6) -0.0324(5) 0.066(4) Uani 1 1 d . . .
H64 H 0.7895 0.6004 -0.0594 0.079 Uiso 1 1 calc R U .
C65 C 0.7463(8) 0.5413(6) -0.0277(5) 0.060(4) Uani 1 1 d . . .
H65 H 0.7244 0.5259 -0.0516 0.072 Uiso 1 1 calc R U .
C66 C 0.7410(7) 0.5193(5) 0.0122(5) 0.054(4) Uani 1 1 d . . .
H66 H 0.7158 0.4886 0.0148 0.064 Uiso 1 1 calc R U .
C67 C 0.8137(8) 0.3880(5) 0.0639(5) 0.053(4) Uani 1 1 d . . .
H67 H 0.8070 0.4062 0.0384 0.063 Uiso 1 1 calc R U .
C68 C 0.8181(8) 0.3374(5) 0.0615(6) 0.061(4) Uani 1 1 d . . .
H68 H 0.8145 0.3210 0.0349 0.074 Uiso 1 1 calc R U .
C69 C 0.8276(9) 0.3107(6) 0.0977(6) 0.068(5) Uani 1 1 d . . .
H69 H 0.8319 0.2755 0.0965 0.082 Uiso 1 1 calc R U .
C70 C 0.8307(8) 0.3340(5) 0.1345(6) 0.062(4) Uani 1 1 d . . .
H70 H 0.8335 0.3152 0.1599 0.075 Uiso 1 1 calc R U .
C71 C 0.8300(8) 0.3864(5) 0.1365(5) 0.049(3) Uani 1 1 d . . .
C72 C 0.8330(9) 0.4139(6) 0.1749(5) 0.063(4) Uani 1 1 d . . .
C73 C 0.8695(10) 0.3964(6) 0.2125(6) 0.075(5) Uani 1 1 d . . .
H73 H 0.8952 0.3658 0.2117 0.090 Uiso 1 1 calc R U .
C74 C 0.8677(12) 0.4232(6) 0.2492(6) 0.078(5) Uani 1 1 d . . .
H74 H 0.8876 0.4094 0.2743 0.094 Uiso 1 1 calc R U .
C75 C 0.8373(14) 0.4700(7) 0.2500(7) 0.104(8) Uani 1 1 d . . .
H75 H 0.8362 0.4892 0.2752 0.125 Uiso 1 1 calc R U .
C76 C 0.8085(13) 0.4878(7) 0.2126(7) 0.096(7) Uani 1 1 d . . .
H76 H 0.7901 0.5208 0.2125 0.115 Uiso 1 1 calc R U .
C77 C 0.6885(10) 0.6239(7) 0.1519(6) 0.075(5) Uani 1 1 d . . .
H77 H 0.7054 0.6051 0.1753 0.090 Uiso 1 1 calc R U .
C78 C 0.6963(9) 0.6757(7) 0.1523(6) 0.071(5) Uani 1 1 d . . .
H78 H 0.7184 0.6918 0.1757 0.086 Uiso 1 1 calc R U .
C79 C 0.6722(11) 0.7023(6) 0.1193(7) 0.083(6) Uani 1 1 d . . .
H79 H 0.6738 0.7376 0.1205 0.100 Uiso 1 1 calc R U .
C80 C 0.6450(8) 0.6793(6) 0.0838(6) 0.065(4) Uani 1 1 d . . .
H80 H 0.6327 0.6978 0.0592 0.078 Uiso 1 1 calc R U .
C81 C 0.6361(8) 0.6272(6) 0.0851(5) 0.051(4) Uani 1 1 d . . .
C82 C 0.6042(7) 0.6010(6) 0.0511(5) 0.060(4) Uani 1 1 d . . .
C83 C 0.5952(10) 0.6245(9) 0.0083(6) 0.086(6) Uani 1 1 d . . .
H83 H 0.6099 0.6578 0.0033 0.104 Uiso 1 1 calc R U .
C84 C 0.5649(11) 0.5962(10) -0.0232(7) 0.093(6) Uani 1 1 d . . .
H84 H 0.5600 0.6093 -0.0510 0.111 Uiso 1 1 calc R U .
C85 C 0.5425(10) 0.5508(10) -0.0148(6) 0.089(7) Uani 1 1 d . . .
H85 H 0.5189 0.5329 -0.0367 0.107 Uiso 1 1 calc R U .
C86 C 0.5514(8) 0.5273(7) 0.0242(6) 0.067(5) Uani 1 1 d . . .
H86 H 0.5366 0.4937 0.0277 0.080 Uiso 1 1 calc R U .
N11 N 0.6363(7) 0.4376(5) 0.1300(6) 0.112(5) Uani 1 1 d G U .
C87 C 0.6366(8) 0.4023(7) 0.0979(5) 0.110(5) Uani 1 1 d G U .
H87 H 0.6380 0.4127 0.0691 0.133 Uiso 1 1 calc R U .
C88 C 0.6348(8) 0.3520(6) 0.1078(6) 0.120(6) Uani 1 1 d G U .
H88 H 0.6351 0.3279 0.0858 0.144 Uiso 1 1 calc R U .
C89 C 0.6328(8) 0.3369(5) 0.1498(7) 0.127(6) Uani 1 1 d G U .
H89 H 0.6316 0.3025 0.1566 0.153 Uiso 1 1 calc R U .
C90 C 0.6325(9) 0.3721(7) 0.1820(5) 0.139(6) Uani 1 1 d G U .
H90 H 0.6311 0.3618 0.2108 0.167 Uiso 1 1 calc R U .
C91 C 0.6342(9) 0.4225(6) 0.1721(5) 0.129(5) Uani 1 1 d G U .
N12 N 0.6082(10) 0.5007(10) 0.1921(5) 0.155(6) Uani 1 1 d G U .
C92 C 0.6259(12) 0.4531(8) 0.2057(7) 0.154(6) Uani 1 1 d G U .
C93 C 0.6425(12) 0.4446(7) 0.2481(8) 0.176(7) Uani 1 1 d G U .
H93 H 0.6546 0.4121 0.2574 0.211 Uiso 1 1 calc R U .
C94 C 0.6414(12) 0.4839(11) 0.2767(5) 0.180(8) Uani 1 1 d G U .
H94 H 0.6528 0.4781 0.3056 0.216 Uiso 1 1 calc R U .
C95 C 0.6237(12) 0.5315(9) 0.2631(7) 0.182(8) Uani 1 1 d G U .
H95 H 0.6230 0.5583 0.2827 0.218 Uiso 1 1 calc R U .
C96 C 0.6072(11) 0.5399(7) 0.2208(8) 0.170(7) Uani 1 1 d G U .
H96 H 0.5951 0.5725 0.2114 0.205 Uiso 1 1 calc R U .
C97 C 0.4710(13) 0.6122(8) 0.1545(8) 0.092(7) Uani 1 1 d . . .
H97 H 0.4881 0.5960 0.1792 0.110 Uiso 1 1 calc R U .
C98 C 0.4764(12) 0.6648(9) 0.1510(8) 0.104(7) Uani 1 1 d . . .
H98 H 0.4939 0.6842 0.1740 0.125 Uiso 1 1 calc R U .
C99 C 0.4556(11) 0.6873(8) 0.1135(7) 0.088(6) Uani 1 1 d . . .
H99 H 0.4600 0.7223 0.1100 0.105 Uiso 1 1 calc R U .
C100 C 0.4297(9) 0.6594(6) 0.0830(6) 0.070(5) Uani 1 1 d . . .
H100 H 0.4156 0.6751 0.0574 0.084 Uiso 1 1 calc R U .
C101 C 0.4218(8) 0.6077(6) 0.0864(5) 0.059(4) Uani 1 1 d . . .
C102 C 0.3914(8) 0.5736(6) 0.0536(5) 0.061(4) Uani 1 1 d . . .
C103 C 0.3688(11) 0.5929(8) 0.0128(6) 0.084(6) Uani 1 1 d . . .
H103 H 0.3715 0.6276 0.0072 0.100 Uiso 1 1 calc R U .
C104 C 0.3446(11) 0.5623(10) -0.0163(6) 0.088(6) Uani 1 1 d . . .
H104 H 0.3294 0.5748 -0.0429 0.105 Uiso 1 1 calc R U .
C105 C 0.3413(9) 0.5114(8) -0.0081(6) 0.075(5) Uani 1 1 d . . .
H105 H 0.3281 0.4878 -0.0291 0.090 Uiso 1 1 calc R U .
C106 C 0.3586(8) 0.4981(8) 0.0326(6) 0.078(6) Uani 1 1 d . . .
H106 H 0.3523 0.4640 0.0397 0.093 Uiso 1 1 calc R U .
C107 C 0.4484(10) 0.3852(7) 0.1005(7) 0.078(6) Uani 1 1 d . . .
H107 H 0.4543 0.3998 0.0734 0.093 Uiso 1 1 calc R U .
C108 C 0.4442(8) 0.3316(6) 0.1017(6) 0.070(4) Uani 1 1 d . . .
H108 H 0.4435 0.3117 0.0769 0.085 Uiso 1 1 calc R U .
C109 C 0.4412(9) 0.3117(6) 0.1426(7) 0.076(5) Uani 1 1 d . . .
H109 H 0.4395 0.2768 0.1468 0.091 Uiso 1 1 calc R U .
C110 C 0.4408(10) 0.3435(6) 0.1761(6) 0.073(5) Uani 1 1 d . . .
H110 H 0.4400 0.3299 0.2039 0.087 Uiso 1 1 calc R U .
C111 C 0.4415(9) 0.3954(6) 0.1715(6) 0.065(5) Uani 1 1 d . . .
C112 C 0.4366(12) 0.4292(6) 0.2053(5) 0.081(6) Uani 1 1 d . . .
C113 C 0.4593(16) 0.4151(11) 0.2459(9) 0.133(10) Uani 1 1 d . U .
H113 H 0.4816 0.3837 0.2503 0.160 Uiso 1 1 calc R U .
C114 C 0.4480(18) 0.4502(11) 0.2827(10) 0.148(11) Uani 1 1 d . U .
H114 H 0.4595 0.4422 0.3112 0.177 Uiso 1 1 calc R U .
C115 C 0.4182(15) 0.4969(10) 0.2697(8) 0.127(9) Uani 1 1 d . U .
H115 H 0.4050 0.5199 0.2912 0.152 Uiso 1 1 calc R U .
C116 C 0.4074(10) 0.5105(7) 0.2295(6) 0.076(5) Uani 1 1 d . . .
H116 H 0.3939 0.5437 0.2230 0.091 Uiso 1 1 calc R U .
C117 C 0.2051(13) 0.4551(9) 0.2452(8) 0.107(7) Uani 1 1 d . U .
H117 H 0.1918 0.4234 0.2345 0.128 Uiso 1 1 calc R U .
C118 C 0.2137(14) 0.4600(9) 0.2882(8) 0.113(8) Uani 1 1 d D U .
H118 H 0.2030 0.4325 0.3059 0.136 Uiso 1 1 calc R U .
C119 C 0.2378(16) 0.5048(9) 0.3068(10) 0.146(11) Uani 1 1 d D U .
H119 H 0.2475 0.5090 0.3361 0.175 Uiso 1 1 calc R U .
C120 C 0.2458(13) 0.5437(9) 0.2750(7) 0.103(7) Uani 1 1 d . U .
H120 H 0.2608 0.5753 0.2851 0.124 Uiso 1 1 calc R U .
C121 C 0.2337(11) 0.5396(8) 0.2301(6) 0.083(6) Uani 1 1 d . . .
C122 C 0.2469(9) 0.5795(7) 0.2004(6) 0.071(5) Uani 1 1 d . . .
C123 C 0.2614(11) 0.6275(8) 0.2123(7) 0.083(6) Uani 1 1 d . . .
H123 H 0.2651 0.6353 0.2415 0.100 Uiso 1 1 calc R U .
C124 C 0.2703(10) 0.6636(8) 0.1835(7) 0.081(5) Uani 1 1 d . . .
H124 H 0.2798 0.6965 0.1932 0.097 Uiso 1 1 calc R U .
C125 C 0.2661(9) 0.6548(8) 0.1383(7) 0.086(6) Uani 1 1 d . . .
H125 H 0.2709 0.6796 0.1170 0.103 Uiso 1 1 calc R U .
C126 C 0.2538(9) 0.6040(8) 0.1307(7) 0.082(6) Uani 1 1 d . . .
H126 H 0.2498 0.5946 0.1018 0.098 Uiso 1 1 calc R U .
C127 C 0.1599(9) 0.5146(8) 0.0450(8) 0.090(7) Uani 1 1 d . . .
H127 H 0.1512 0.5464 0.0571 0.109 Uiso 1 1 calc R U .
C128 C 0.1514(11) 0.5097(9) 0.0016(7) 0.091(6) Uani 1 1 d . . .
H128 H 0.1354 0.5371 -0.0149 0.109 Uiso 1 1 calc R U .
C129 C 0.1662(10) 0.4654(8) -0.0170(8) 0.094(7) Uani 1 1 d . . .
H129 H 0.1633 0.4604 -0.0467 0.113 Uiso 1 1 calc R U .
C130 C 0.1862(10) 0.4275(8) 0.0112(7) 0.084(6) Uani 1 1 d . . .
H130 H 0.1955 0.3955 -0.0003 0.101 Uiso 1 1 calc R U .
C131 C 0.1933(7) 0.4332(7) 0.0534(5) 0.067(5) Uani 1 1 d . . .
C132 C 0.2166(9) 0.3940(7) 0.0833(6) 0.069(4) Uani 1 1 d . U .
C133 C 0.2133(11) 0.3454(7) 0.0728(7) 0.085(4) Uani 1 1 d . U .
H133 H 0.1948 0.3370 0.0456 0.102 Uiso 1 1 calc R U .
C134 C 0.2344(12) 0.3082(9) 0.0981(7) 0.097(5) Uani 1 1 d . U .
H134 H 0.2350 0.2745 0.0890 0.117 Uiso 1 1 calc R U .
C135 C 0.2550(10) 0.3220(10) 0.1382(7) 0.098(5) Uani 1 1 d . U .
H135 H 0.2650 0.2983 0.1598 0.117 Uiso 1 1 calc R U .
C136 C 0.2606(10) 0.3741(9) 0.1456(7) 0.090(5) Uani 1 1 d . U .
H136 H 0.2801 0.3839 0.1721 0.108 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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 U1 O2 179.7(5) . .
O1 U1 O13 90.4(4) . .
O2 U1 O13 89.6(4) . .
O1 U1 O15 88.4(4) . 4_466
O2 U1 O15 91.4(4) . 4_466
O13 U1 O15 121.1(3) . 4_466
O1 U1 O9 91.7(4) . .
O2 U1 O9 88.6(4) . .
O13 U1 O9 120.0(3) . .
O15 U1 O9 119.0(3) 4_466 .
O1 U1 O10 90.1(4) . .
O2 U1 O10 89.9(4) . .
O13 U1 O10 173.1(3) . .
O15 U1 O10 65.8(3) 4_466 .
O9 U1 O10 53.2(3) . .
O1 U1 O14 89.7(4) . .
O2 U1 O14 90.6(4) . .
O13 U1 O14 52.9(3) . .
O15 U1 O14 173.6(3) 4_466 .
O9 U1 O14 67.1(3) . .
O10 U1 O14 120.3(3) . .
O1 U1 O16 89.2(4) . 4_466
O2 U1 O16 90.4(4) . 4_466
O13 U1 O16 68.4(3) . 4_466
O15 U1 O16 52.7(3) 4_466 4_466
O9 U1 O16 171.6(3) . 4_466
O10 U1 O16 118.5(3) . 4_466
O14 U1 O16 121.3(3) . 4_466
O4 U2 O3 179.6(4) . .
O4 U2 O22 88.9(4) . .
O3 U2 O22 90.8(4) . .
O4 U2 O18 91.2(4) . .
O3 U2 O18 88.9(4) . .
O22 U2 O18 120.9(3) . .
O4 U2 O17 89.4(4) . .
O3 U2 O17 91.0(4) . .
O22 U2 O17 173.2(3) . .
O18 U2 O17 52.6(3) . .
O4 U2 O12 91.1(4) . .
O3 U2 O12 89.1(4) . .
O22 U2 O12 121.0(3) . .
O18 U2 O12 118.1(3) . .
O17 U2 O12 65.6(3) . .
O4 U2 O11 91.6(4) . .
O3 U2 O11 88.4(4) . .
O22 U2 O11 67.0(3) . .
O18 U2 O11 171.7(3) . .
O17 U2 O11 119.6(3) . .
O12 U2 O11 54.0(3) . .
O4 U2 O21 91.1(4) . .
O3 U2 O21 88.6(4) . .
O22 U2 O21 52.0(3) . .
O18 U2 O21 68.9(3) . .
O17 U2 O21 121.5(3) . .
O12 U2 O21 172.6(3) . .
O11 U2 O21 118.8(3) . .
O6 U3 O5 179.7(5) . .
O6 U3 O19 91.8(4) . .
O5 U3 O19 88.4(4) . .
O6 U3 O23 91.0(4) . 1_655
O5 U3 O23 88.8(4) . 1_655
O19 U3 O23 121.8(3) . 1_655
O6 U3 O25 86.8(4) . .
O5 U3 O25 93.1(4) . .
O19 U3 O25 118.5(3) . .
O23 U3 O25 119.7(3) 1_655 .
O6 U3 O26 90.7(4) . .
O5 U3 O26 89.5(4) . .
O19 U3 O26 66.1(3) . .
O23 U3 O26 171.8(3) 1_655 .
O25 U3 O26 52.4(3) . .
O6 U3 O24 91.1(3) . 1_655
O5 U3 O24 88.7(4) . 1_655
O19 U3 O24 173.8(3) . 1_655
O23 U3 O24 52.6(3) 1_655 1_655
O25 U3 O24 67.1(3) . 1_655
O26 U3 O24 119.3(3) . 1_655
O6 U3 O20 88.1(4) . .
O5 U3 O20 91.9(4) . .
O19 U3 O20 53.1(3) . .
O23 U3 O20 69.0(3) 1_655 .
O25 U3 O20 170.0(3) . .
O26 U3 O20 119.1(3) . .
O24 U3 O20 121.6(3) 1_655 .
O8 U4 O7 179.6(5) . .
O8 U4 O27 92.8(4) . .
O7 U4 O27 87.3(4) . .
O8 U4 O31 90.9(4) . 4_545
O7 U4 O31 88.7(4) . 4_545
O27 U4 O31 119.5(3) . 4_545
O8 U4 O29 88.2(4) . .
O7 U4 O29 92.1(4) . .
O27 U4 O29 121.0(3) . .
O31 U4 O29 119.5(3) 4_545 .
O8 U4 O32 86.5(4) . 4_545
O7 U4 O32 93.2(4) . 4_545
O27 U4 O32 66.7(3) . 4_545
O31 U4 O32 53.3(3) 4_545 4_545
O29 U4 O32 170.9(3) . 4_545
O8 U4 O28 91.7(4) . .
O7 U4 O28 88.7(4) . .
O27 U4 O28 53.1(3) . .
O31 U4 O28 172.2(3) 4_545 .
O29 U4 O28 68.0(3) . .
O32 U4 O28 119.6(3) 4_545 .
O8 U4 O30 91.7(4) . .
O7 U4 O30 88.2(4) . .
O27 U4 O30 171.8(3) . .
O31 U4 O30 67.3(3) 4_545 .
O29 U4 O30 52.3(3) . .
O32 U4 O30 120.5(3) 4_545 .
O28 U4 O30 119.9(3) . .
N1 Ag1 N3 155.7(5) . .
N1 Ag1 N4 113.2(4) . .
N3 Ag1 N4 71.4(4) . .
N1 Ag1 N2 71.4(4) . .
N3 Ag1 N2 110.7(4) . .
N4 Ag1 N2 165.1(4) . .
N6 Ag2 N7 114.7(4) . .
N6 Ag2 N8 171.2(4) . .
N7 Ag2 N8 72.7(4) . .
N6 Ag2 N5 72.7(4) . .
N7 Ag2 N5 143.7(4) . .
N8 Ag2 N5 104.5(4) . .
N11 Ag3 N10 124.5(6) . .
N11 Ag3 N12 71.6(8) . .
N10 Ag3 N12 152.5(6) . .
N11 Ag3 N9 153.8(5) . .
N10 Ag3 N9 72.1(4) . .
N12 Ag3 N9 102.9(7) . .
N14 Ag4 N15 116.2(5) . .
N14 Ag4 N16 157.5(5) . .
N15 Ag4 N16 71.4(5) . .
N14 Ag4 N13 71.6(5) . .
N15 Ag4 N13 160.6(5) . .
N16 Ag4 N13 108.5(5) . .
N20 Ag5 N18 156.7(5) . .
N20 Ag5 N17 111.6(7) . .
N18 Ag5 N17 70.9(6) . .
N20 Ag5 N19 72.5(5) . .
N18 Ag5 N19 114.0(6) . .
N17 Ag5 N19 159.0(6) . .
C2 S1 C5 90.8(6) . .
C8 S2 C11 91.7(5) . .
C14 S3 C17 89.8(6) . .
C20 S4 C23 90.0(6) . .
C29 S5 C26 91.3(6) . .
C32 S6 C35 91.2(6) . .
C1 O9 U1 94.0(7) . .
C1 O10 U1 93.0(7) . .
C6 O11 U2 90.4(7) . .
C6 O12 U2 91.5(7) . .
C7 O13 U1 93.7(7) . .
C7 O14 U1 91.2(7) . .
C12 O15 U1 95.5(7) . 4_566
C12 O16 U1 92.2(7) . 4_566
C13 O17 U2 92.8(7) . .
C13 O18 U2 93.1(8) . .
C18 O19 U3 93.8(7) . .
C18 O20 U3 90.7(7) . .
C19 O21 U2 91.2(7) . .
C19 O22 U2 94.3(7) . .
C24 O23 U3 94.2(7) . 1_455
C24 O24 U3 91.8(7) . 1_455
C25 O25 U3 92.9(7) . .
C25 O26 U3 92.6(7) . .
C30 O27 U4 95.6(7) . .
C30 O28 U4 92.8(7) . .
C31 O29 U4 94.3(7) . .
C31 O30 U4 93.0(7) . .
C36 O31 U4 93.2(7) . 4_445
C36 O32 U4 91.6(7) . 4_445
H36A O36 H36B 118.2 . .
H39A O39 H39B 111.4 . .
H40A O40 H40B 108.6 . .
C46 N2 C42 117.6(14) . .
C46 N2 Ag1 129.0(11) . .
C42 N2 Ag1 113.3(10) . .
C47 N3 C51 118.3(15) . .
C47 N3 Ag1 122.4(12) . .
C51 N3 Ag1 118.4(10) . .
C56 N4 C52 117.6(15) . .
C56 N4 Ag1 126.3(11) . .
C52 N4 Ag1 115.1(10) . .
C57 N5 C61 117.7(12) . .
C57 N5 Ag2 125.5(10) . .
C61 N5 Ag2 114.7(9) . .
C66 N6 C62 118.6(13) . .
C66 N6 Ag2 124.1(9) . .
C62 N6 Ag2 115.0(9) . .
C67 N7 C71 118.8(12) . .
C67 N7 Ag2 126.3(10) . .
C71 N7 Ag2 114.4(9) . .
C76 N8 C72 118.6(15) . .
C76 N8 Ag2 124.4(11) . .
C72 N8 Ag2 113.1(10) . .
C77 N9 C81 118.9(15) . .
C77 N9 Ag3 125.2(12) . .
C81 N9 Ag3 115.1(10) . .
C86 N10 C82 118.3(15) . .
C86 N10 Ag3 125.4(11) . .
C82 N10 Ag3 115.0(10) . .
C97 N13 C101 121.1(17) . .
C97 N13 Ag4 124.1(13) . .
C101 N13 Ag4 114.8(12) . .
C102 N14 C106 116.0(15) . .
C102 N14 Ag4 119.2(12) . .
C106 N14 Ag4 124.4(11) . .
C107 N15 C111 116.7(14) . .
C107 N15 Ag4 124.8(11) . .
C111 N15 Ag4 117.4(12) . .
C116 N16 C112 122.9(14) . .
C116 N16 Ag4 122.4(11) . .
C112 N16 Ag4 113.1(12) . .
C121 N17 C117 117.7(17) . .
C121 N17 Ag5 115.1(14) . .
C117 N17 Ag5 126.4(14) . .
C122 N18 C126 117.2(17) . .
C122 N18 Ag5 119.0(13) . .
C126 N18 Ag5 123.2(13) . .
C127 N19 C131 118.2(17) . .
C127 N19 Ag5 126.2(13) . .
C131 N19 Ag5 113.7(13) . .
C136 N20 C132 115.3(19) . .
C136 N20 Ag5 124.7(15) . .
C132 N20 Ag5 117.4(13) . .
O35 N21 O34 121.6(14) . .
O35 N21 O33 117.4(14) . .
O34 N21 O33 119.5(14) . .
O9 C1 O10 119.4(11) . .
O9 C1 C2 120.9(11) . .
O10 C1 C2 119.7(11) . .
C3 C2 C1 128.0(12) . .
C3 C2 S1 112.8(10) . .
C1 C2 S1 119.2(9) . .
C2 C3 C4 111.7(12) . .
C2 C3 H3 124.1 . .
C4 C3 H3 124.1 . .
C5 C4 C3 112.2(11) . .
C5 C4 H4 123.9 . .
C3 C4 H4 123.9 . .
C4 C5 C6 129.7(11) . .
C4 C5 S1 112.5(9) . .
C6 C5 S1 117.8(9) . .
O12 C6 O11 123.0(11) . .
O12 C6 C5 118.0(11) . .
O11 C6 C5 118.8(11) . .
O13 C7 O14 122.0(10) . .
O13 C7 C8 119.5(11) . .
O14 C7 C8 118.5(11) . .
C9 C8 C7 129.7(11) . .
C9 C8 S2 112.1(8) . .
C7 C8 S2 118.1(9) . .
C8 C9 C10 112.7(11) . .
C8 C9 H9 123.7 . .
C10 C9 H9 123.7 . .
C11 C10 C9 111.8(10) . .
C11 C10 H10 124.1 . .
C9 C10 H10 124.1 . .
C10 C11 C12 129.6(11) . .
C10 C11 S2 111.7(8) . .
C12 C11 S2 118.7(9) . .
O15 C12 O16 119.4(11) . .
O15 C12 C11 117.4(11) . .
O16 C12 C11 123.1(11) . .
O18 C13 O17 121.5(12) . .
O18 C13 C14 118.1(11) . .
O17 C13 C14 120.4(12) . .
C15 C14 C13 127.7(12) . .
C15 C14 S3 113.7(9) . .
C13 C14 S3 118.6(10) . .
C14 C15 C16 109.9(11) . .
C14 C15 H15 125.0 . .
C16 C15 H15 125.0 . .
C17 C16 C15 113.1(11) . .
C17 C16 H16 123.4 . .
C15 C16 H16 123.4 . .
C16 C17 C18 129.9(12) . .
C16 C17 S3 113.4(8) . .
C18 C17 S3 116.7(10) . .
O20 C18 O19 122.4(11) . .
O20 C18 C17 121.0(12) . .
O19 C18 C17 116.7(12) . .
O22 C19 O21 122.3(11) . .
O22 C19 C20 118.0(11) . .
O21 C19 C20 119.5(11) . .
C21 C20 C19 130.9(11) . .
C21 C20 S4 112.2(9) . .
C19 C20 S4 116.9(9) . .
C20 C21 C22 112.9(11) . .
C20 C21 H21 123.6 . .
C22 C21 H21 123.6 . .
C23 C22 C21 110.8(12) . .
C23 C22 H22 124.6 . .
C21 C22 H22 124.6 . .
C22 C23 C24 129.1(12) . .
C22 C23 S4 114.0(10) . .
C24 C23 S4 116.8(10) . .
O23 C24 O24 121.3(11) . .
O23 C24 C23 118.8(11) . .
O24 C24 C23 119.9(12) . .
O25 C25 O26 121.3(12) . .
O25 C25 C26 118.5(11) . .
O26 C25 C26 120.1(11) . .
C27 C26 C25 128.4(11) . .
C27 C26 S5 111.4(9) . .
C25 C26 S5 120.0(8) . .
C26 C27 C28 113.3(11) . .
C26 C27 H27 123.4 . .
C28 C27 H27 123.4 . .
C29 C28 C27 110.4(11) . .
C29 C28 H28 124.8 . .
C27 C28 H28 124.8 . .
C28 C29 C30 128.5(11) . .
C28 C29 S5 113.5(10) . .
C30 C29 S5 117.7(9) . .
O27 C30 O28 117.6(11) . .
O27 C30 C29 120.8(11) . .
O28 C30 C29 121.6(11) . .
O30 C31 O29 120.5(11) . .
O30 C31 C32 123.6(12) . .
O29 C31 C32 115.9(12) . .
C33 C32 C31 128.4(12) . .
C33 C32 S6 111.8(9) . .
C31 C32 S6 119.7(10) . .
C32 C33 C34 112.7(11) . .
C32 C33 H33 123.6 . .
C34 C33 H33 123.6 . .
C35 C34 C33 111.0(11) . .
C35 C34 H34 124.5 . .
C33 C34 H34 124.5 . .
C34 C35 C36 130.3(12) . .
C34 C35 S6 113.3(9) . .
C36 C35 S6 116.4(9) . .
O31 C36 O32 121.9(11) . .
O31 C36 C35 119.7(11) . .
O32 C36 C35 118.3(11) . .
C37 N1 C41 120.0 . .
C37 N1 Ag1 120.6(7) . .
C41 N1 Ag1 119.2(7) . .
C38 C37 N1 120.0 . .
C38 C37 H37 120.0 . .
N1 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 N1 120.0 . .
C40 C41 C42 122.2(11) . .
N1 C41 C42 117.8(11) . .
N2 C42 C43 119.7(16) . .
N2 C42 C41 118.0(14) . .
C43 C42 C41 122.0(15) . .
C44 C43 C42 118.7(17) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C43 C44 C45 120.4(17) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C46 C45 C44 117.7(17) . .
C46 C45 H45 121.2 . .
C44 C45 H45 121.2 . .
N2 C46 C45 125.9(17) . .
N2 C46 H46 117.1 . .
C45 C46 H46 117.1 . .
N3 C47 C48 125(2) . .
N3 C47 H47 117.6 . .
C48 C47 H47 117.6 . .
C47 C48 C49 114.5(17) . .
C47 C48 H48 122.7 . .
C49 C48 H48 122.7 . .
C50 C49 C48 123.9(17) . .
C50 C49 H49 118.0 . .
C48 C49 H49 118.0 . .
C49 C50 C51 117.3(18) . .
C49 C50 H50 121.4 . .
C51 C50 H50 121.4 . .
N3 C51 C50 120.9(15) . .
N3 C51 C52 116.3(14) . .
C50 C51 C52 122.8(15) . .
N4 C52 C53 122.2(15) . .
N4 C52 C51 117.3(14) . .
C53 C52 C51 120.5(15) . .
C54 C53 C52 116.5(17) . .
C54 C53 H53 121.7 . .
C52 C53 H53 121.7 . .
C55 C54 C53 120.1(17) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C56 C55 C54 118.9(18) . .
C56 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
N4 C56 C55 124.4(18) . .
N4 C56 H56 117.8 . .
C55 C56 H56 117.8 . .
N5 C57 C58 123.7(15) . .
N5 C57 H57 118.1 . .
C58 C57 H57 118.1 . .
C59 C58 C57 117.5(16) . .
C59 C58 H58 121.3 . .
C57 C58 H58 121.3 . .
C60 C59 C58 117.6(15) . .
C60 C59 H59 121.2 . .
C58 C59 H59 121.2 . .
C61 C60 C59 121.9(14) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C60 C61 N5 121.5(13) . .
C60 C61 C62 123.0(13) . .
N5 C61 C62 115.6(11) . .
N6 C62 C63 120.6(12) . .
N6 C62 C61 118.3(12) . .
C63 C62 C61 121.1(11) . .
C64 C63 C62 120.9(13) . .
C64 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
C63 C64 C65 117.6(16) . .
C63 C64 H64 121.2 . .
C65 C64 H64 121.2 . .
C64 C65 C66 119.7(14) . .
C64 C65 H65 120.1 . .
C66 C65 H65 120.1 . .
N6 C66 C65 122.5(13) . .
N6 C66 H66 118.8 . .
C65 C66 H66 118.8 . .
N7 C67 C68 123.5(15) . .
N7 C67 H67 118.3 . .
C68 C67 H67 118.3 . .
C69 C68 C67 119.1(16) . .
C69 C68 H68 120.5 . .
C67 C68 H68 120.5 . .
C70 C69 C68 119.7(15) . .
C70 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
C69 C70 C71 120.7(16) . .
C69 C70 H70 119.6 . .
C71 C70 H70 119.6 . .
N7 C71 C70 117.9(14) . .
N7 C71 C72 118.0(12) . .
C70 C71 C72 123.8(14) . .
N8 C72 C71 118.7(14) . .
N8 C72 C73 117.6(16) . .
C71 C72 C73 123.5(15) . .
C74 C73 C72 121.1(16) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C73 C74 C75 120.5(18) . .
C73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C74 C75 C76 117(2) . .
C74 C75 H75 121.4 . .
C76 C75 H75 121.4 . .
N8 C76 C75 124.6(17) . .
N8 C76 H76 117.7 . .
C75 C76 H76 117.7 . .
N9 C77 C78 121.8(18) . .
N9 C77 H77 119.1 . .
C78 C77 H77 119.1 . .
C79 C78 C77 119.3(17) . .
C79 C78 H78 120.4 . .
C77 C78 H78 120.4 . .
C78 C79 C80 121.1(16) . .
C78 C79 H79 119.4 . .
C80 C79 H79 119.4 . .
C79 C80 C81 117.6(16) . .
C79 C80 H80 121.2 . .
C81 C80 H80 121.2 . .
N9 C81 C80 121.0(15) . .
N9 C81 C82 117.6(14) . .
C80 C81 C82 121.3(15) . .
N10 C82 C81 118.7(15) . .
N10 C82 C83 120.0(15) . .
C81 C82 C83 121.4(16) . .
C84 C83 C82 118(2) . .
C84 C83 H83 121.2 . .
C82 C83 H83 121.2 . .
C85 C84 C83 120(2) . .
C85 C84 H84 120.2 . .
C83 C84 H84 120.2 . .
C84 C85 C86 124.2(19) . .
C84 C85 H85 117.9 . .
C86 C85 H85 117.9 . .
N10 C86 C85 120.0(18) . .
N10 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C87 N11 C91 120.0 . .
C87 N11 Ag3 124.4(10) . .
C91 N11 Ag3 114.8(10) . .
N11 C87 C88 120.0 . .
N11 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C90 C89 C88 120.0 . .
C90 C89 H89 120.0 . .
C88 C89 H89 120.0 . .
C89 C90 C91 120.0 . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C92 C91 C90 114.4(17) . .
C92 C91 N11 125.2(18) . .
C90 C91 N11 120.0 . .
C92 N12 C96 120.0 . .
C92 N12 Ag3 117.3(14) . .
C96 N12 Ag3 119.4(14) . .
C91 C92 C93 129(2) . .
C91 C92 N12 110(2) . .
C93 C92 N12 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 H95 120.0 . .
C94 C95 H95 120.0 . .
C95 C96 N12 120.0 . .
C95 C96 H96 120.0 . .
N12 C96 H96 120.0 . .
N13 C97 C98 121(2) . .
N13 C97 H97 119.7 . .
C98 C97 H97 119.7 . .
C99 C98 C97 119(2) . .
C99 C98 H98 120.7 . .
C97 C98 H98 120.7 . .
C100 C99 C98 119(2) . .
C100 C99 H99 120.7 . .
C98 C99 H99 120.6 . .
C99 C100 C101 123.3(17) . .
C99 C100 H100 118.3 . .
C101 C100 H100 118.3 . .
N13 C101 C100 117.3(16) . .
N13 C101 C102 116.2(15) . .
C100 C101 C102 126.5(15) . .
N14 C102 C103 121.5(19) . .
N14 C102 C101 118.0(14) . .
C103 C102 C101 120.4(16) . .
C104 C103 C102 120(2) . .
C104 C103 H103 120.2 . .
C102 C103 H103 120.2 . .
C103 C104 C105 120(2) . .
C103 C104 H104 119.9 . .
C105 C104 H104 119.9 . .
C106 C105 C104 115(2) . .
C106 C105 H105 122.6 . .
C104 C105 H105 122.6 . .
N14 C106 C105 127.5(19) . .
N14 C106 H106 116.2 . .
C105 C106 H106 116.2 . .
N15 C107 C108 127.4(17) . .
N15 C107 H107 116.3 . .
C108 C107 H107 116.3 . .
C109 C108 C107 114.0(18) . .
C109 C108 H108 123.0 . .
C107 C108 H108 123.0 . .
C110 C109 C108 118.6(16) . .
C110 C109 H109 120.7 . .
C108 C109 H109 120.7 . .
C109 C110 C111 122.9(17) . .
C109 C110 H110 118.5 . .
C111 C110 H110 118.5 . .
N15 C111 C110 120.2(17) . .
N15 C111 C112 115.4(14) . .
C110 C111 C112 124.4(16) . .
N16 C112 C113 119.4(19) . .
N16 C112 C111 120.2(14) . .
C113 C112 C111 120.1(19) . .
C112 C113 C114 120(3) . .
C112 C113 H113 120.2 . .
C114 C113 H113 120.2 . .
C115 C114 C113 112(3) . .
C115 C114 H114 123.8 . .
C113 C114 H114 123.8 . .
C116 C115 C114 125(3) . .
C116 C115 H115 117.6 . .
C114 C115 H115 117.6 . .
C115 C116 N16 120(2) . .
C115 C116 H116 120.1 . .
N16 C116 H116 120.1 . .
C118 C117 N17 124(2) . .
C118 C117 H117 117.9 . .
N17 C117 H117 117.9 . .
C117 C118 C119 122(3) . .
C117 C118 H118 119.0 . .
C119 C118 H118 119.0 . .
C118 C119 C120 111(3) . .
C118 C119 H119 124.5 . .
C120 C119 H119 124.5 . .
C121 C120 C119 128(2) . .
C121 C120 H120 116.2 . .
C119 C120 H120 116.2 . .
N17 C121 C120 117.4(19) . .
N17 C121 C122 118.4(17) . .
C120 C121 C122 123.9(17) . .
N18 C122 C123 120.1(19) . .
N18 C122 C121 116.2(16) . .
C123 C122 C121 123.6(18) . .
C124 C123 C122 121.5(19) . .
C124 C123 H123 119.3 . .
C122 C123 H123 119.3 . .
C123 C124 C125 122.8(19) . .
C123 C124 H124 118.6 . .
C125 C124 H124 118.6 . .
C126 C125 C124 110(2) . .
C126 C125 H125 125.2 . .
C124 C125 H125 125.2 . .
N18 C126 C125 129(2) . .
N18 C126 H126 115.7 . .
C125 C126 H126 115.7 . .
N19 C127 C128 125(2) . .
N19 C127 H127 117.6 . .
C128 C127 H127 117.6 . .
C129 C128 C127 119(2) . .
C129 C128 H128 120.4 . .
C127 C128 H128 120.4 . .
C128 C129 C130 115(2) . .
C128 C129 H129 122.7 . .
C130 C129 H129 122.7 . .
C131 C130 C129 125(2) . .
C131 C130 H130 117.6 . .
C129 C130 H130 117.6 . .
C130 C131 N19 118.3(19) . .
C130 C131 C132 125.4(17) . .
N19 C131 C132 116.3(15) . .
N20 C132 C133 121.3(19) . .
N20 C132 C131 117.4(16) . .
C133 C132 C131 121.3(16) . .
C134 C133 C132 124(2) . .
C134 C133 H133 117.8 . .
C132 C133 H133 117.8 . .
C133 C134 C135 115(2) . .
C133 C134 H134 122.3 . .
C135 C134 H134 122.3 . .
C134 C135 C136 116(2) . .
C134 C135 H135 122.1 . .
C136 C135 H135 122.1 . .
N20 C136 C135 127(2) . .
N20 C136 H136 116.4 . .
C135 C136 H136 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.745(9) .
U1 O2 1.755(10) .
U1 O13 2.438(8) .
U1 O15 2.442(8) 4_466
U1 O9 2.448(8) .
U1 O10 2.458(8) .
U1 O14 2.469(8) .
U1 O16 2.513(8) 4_466
U2 O4 1.770(9) .
U2 O3 1.785(9) .
U2 O22 2.448(8) .
U2 O18 2.459(9) .
U2 O17 2.462(8) .
U2 O12 2.466(8) .
U2 O11 2.483(8) .
U2 O21 2.501(9) .
U3 O6 1.770(9) .
U3 O5 1.777(9) .
U3 O19 2.429(8) .
U3 O23 2.439(8) 1_655
U3 O25 2.471(8) .
U3 O26 2.475(9) .
U3 O24 2.479(7) 1_655
U3 O20 2.508(9) .
U4 O8 1.762(8) .
U4 O7 1.771(9) .
U4 O27 2.437(8) .
U4 O31 2.458(8) 4_545
U4 O29 2.460(8) .
U4 O32 2.483(8) 4_545
U4 O28 2.489(9) .
U4 O30 2.495(9) .
Ag1 N1 2.244(10) .
Ag1 N3 2.298(12) .
Ag1 N4 2.413(13) .
Ag1 N2 2.444(13) .
Ag2 N6 2.301(12) .
Ag2 N7 2.326(11) .
Ag2 N8 2.342(13) .
Ag2 N5 2.345(11) .
Ag2 Ag3 3.2752(19) .
Ag3 N11 2.190(12) .
Ag3 N10 2.304(13) .
Ag3 N12 2.327(16) .
Ag3 N9 2.331(13) .
Ag4 N14 2.282(13) .
Ag4 N15 2.293(14) .
Ag4 N16 2.319(13) .
Ag4 N13 2.349(14) .
Ag5 N20 2.254(17) .
Ag5 N18 2.262(16) .
Ag5 N17 2.354(16) .
Ag5 N19 2.361(15) .
S1 C2 1.705(13) .
S1 C5 1.715(12) .
S2 C8 1.697(12) .
S2 C11 1.717(12) .
S3 C14 1.707(13) .
S3 C17 1.717(12) .
S4 C20 1.708(12) .
S4 C23 1.715(13) .
S5 C29 1.705(12) .
S5 C26 1.721(12) .
S6 C32 1.705(13) .
S6 C35 1.737(13) .
O9 C1 1.260(14) .
O10 C1 1.282(15) .
O11 C6 1.285(15) .
O12 C6 1.273(15) .
O13 C7 1.229(14) .
O14 C7 1.269(15) .
O15 C12 1.273(15) .
O15 U1 2.442(8) 4_566
O16 C12 1.273(15) .
O16 U1 2.514(8) 4_566
O17 C13 1.252(14) .
O18 C13 1.246(16) .
O19 C18 1.270(17) .
O20 C18 1.247(16) .
O21 C19 1.248(14) .
O22 C19 1.227(15) .
O23 C24 1.242(16) .
O23 U3 2.439(8) 1_455
O24 C24 1.260(15) .
O24 U3 2.480(7) 1_455
O25 C25 1.251(14) .
O26 C25 1.256(14) .
O27 C30 1.280(15) .
O28 C30 1.294(15) .
O29 C31 1.264(15) .
O30 C31 1.249(15) .
O31 C36 1.258(15) .
O31 U4 2.458(8) 4_445
O32 C36 1.277(14) .
O32 U4 2.483(8) 4_445
O33 N21 1.287(12) .
O34 N21 1.277(12) .
O35 N21 1.277(12) .
O36 H36A 0.9736 .
O36 H36B 0.9402 .
O39 H39A 0.9109 .
O39 H39B 0.9025 .
O40 H40A 1.0096 .
O40 H40B 0.9782 .
N2 C46 1.293(19) .
N2 C42 1.366(19) .
N3 C47 1.34(2) .
N3 C51 1.357(19) .
N4 C56 1.32(2) .
N4 C52 1.335(19) .
N5 C57 1.334(19) .
N5 C61 1.365(17) .
N6 C66 1.341(17) .
N6 C62 1.346(15) .
N7 C67 1.294(18) .
N7 C71 1.393(18) .
N8 C76 1.37(2) .
N8 C72 1.376(19) .
N9 C77 1.33(2) .
N9 C81 1.368(18) .
N10 C86 1.378(19) .
N10 C82 1.38(2) .
N13 C97 1.31(2) .
N13 C101 1.375(19) .
N14 C102 1.290(19) .
N14 C106 1.33(2) .
N15 C107 1.31(2) .
N15 C111 1.35(2) .
N16 C116 1.35(2) .
N16 C112 1.36(2) .
N17 C121 1.33(2) .
N17 C117 1.45(3) .
N18 C122 1.35(2) .
N18 C126 1.35(3) .
N19 C127 1.31(3) .
N19 C131 1.362(19) .
N20 C136 1.26(3) .
N20 C132 1.34(2) .
C1 C2 1.454(18) .
C2 C3 1.394(18) .
C3 C4 1.395(19) .
C3 H3 0.9500 .
C4 C5 1.389(17) .
C4 H4 0.9500 .
C5 C6 1.473(17) .
C7 C8 1.485(15) .
C8 C9 1.370(16) .
C9 C10 1.410(16) .
C9 H9 0.9500 .
C10 C11 1.378(16) .
C10 H10 0.9500 .
C11 C12 1.441(16) .
C13 C14 1.475(18) .
C14 C15 1.394(18) .
C15 C16 1.408(17) .
C15 H15 0.9500 .
C16 C17 1.351(17) .
C16 H16 0.9500 .
C17 C18 1.527(11) .
C19 C20 1.493(16) .
C20 C21 1.366(17) .
C21 C22 1.411(17) .
C21 H21 0.9500 .
C22 C23 1.347(18) .
C22 H22 0.9500 .
C23 C24 1.506(18) .
C25 C26 1.455(17) .
C26 C27 1.383(17) .
C27 C28 1.422(18) .
C27 H27 0.9500 .
C28 C29 1.384(17) .
C28 H28 0.9500 .
C29 C30 1.426(17) .
C31 C32 1.467(17) .
C32 C33 1.397(18) .
C33 C34 1.431(16) .
C33 H33 0.9500 .
C34 C35 1.363(17) .
C34 H34 0.9500 .
C35 C36 1.493(17) .
N1 C37 1.3900 .
N1 C41 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.449(19) .
C42 C43 1.40(2) .
C43 C44 1.35(3) .
C43 H43 0.9500 .
C44 C45 1.35(2) .
C44 H44 0.9500 .
C45 C46 1.33(2) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.35(2) .
C47 H47 0.9500 .
C48 C49 1.38(3) .
C48 H48 0.9500 .
C49 C50 1.35(2) .
C49 H49 0.9500 .
C50 C51 1.38(2) .
C50 H50 0.9500 .
C51 C52 1.52(2) .
C52 C53 1.40(2) .
C53 C54 1.39(2) .
C53 H53 0.9500 .
C54 C55 1.35(3) .
C54 H54 0.9500 .
C55 C56 1.33(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.42(2) .
C57 H57 0.9500 .
C58 C59 1.39(2) .
C58 H58 0.9500 .
C59 C60 1.39(2) .
C59 H59 0.9500 .
C60 C61 1.355(18) .
C60 H60 0.9500 .
C61 C62 1.484(18) .
C62 C63 1.412(19) .
C63 C64 1.37(2) .
C63 H63 0.9500 .
C64 C65 1.38(2) .
C64 H64 0.9500 .
C65 C66 1.40(2) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.37(2) .
C67 H67 0.9500 .
C68 C69 1.36(2) .
C68 H68 0.9500 .
C69 C70 1.32(2) .
C69 H69 0.9500 .
C70 C71 1.41(2) .
C70 H70 0.9500 .
C71 C72 1.42(2) .
C72 C73 1.44(2) .
C73 C74 1.36(2) .
C73 H73 0.9500 .
C74 C75 1.38(2) .
C74 H74 0.9500 .
C75 C76 1.38(3) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.40(2) .
C77 H77 0.9500 .
C78 C79 1.34(2) .
C78 H78 0.9500 .
C79 C80 1.38(2) .
C79 H79 0.9500 .
C80 C81 1.41(2) .
C80 H80 0.9500 .
C81 C82 1.41(2) .
C82 C83 1.50(3) .
C83 C84 1.37(3) .
C83 H83 0.9500 .
C84 C85 1.32(3) .
C84 H84 0.9500 .
C85 C86 1.39(3) .
C85 H85 0.9500 .
C86 H86 0.9500 .
N11 C87 1.3900 .
N11 C91 1.3900 .
C87 C88 1.3900 .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 C92 1.35(2) .
N12 C92 1.3900 .
N12 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C98 1.42(3) .
C97 H97 0.9500 .
C98 C99 1.38(3) .
C98 H98 0.9500 .
C99 C100 1.31(3) .
C99 H99 0.9500 .
C100 C101 1.40(2) .
C100 H100 0.9500 .
C101 C102 1.49(2) .
C102 C103 1.45(2) .
C103 C104 1.31(3) .
C103 H103 0.9500 .
C104 C105 1.39(3) .
C104 H104 0.9500 .
C105 C106 1.37(2) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.44(2) .
C107 H107 0.9500 .
C108 C109 1.40(3) .
C108 H108 0.9500 .
C109 C110 1.36(2) .
C109 H109 0.9500 .
C110 C111 1.40(2) .
C110 H110 0.9500 .
C111 C112 1.40(3) .
C112 C113 1.40(3) .
C113 C114 1.51(4) .
C113 H113 0.9500 .
C114 C115 1.43(3) .
C114 H114 0.9500 .
C115 C116 1.34(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C117 C118 1.37(3) .
C117 H117 0.9500 .
C118 C119 1.411(13) .
C118 H118 0.9500 .
C119 C120 1.46(3) .
C119 H119 0.9500 .
C120 C121 1.44(3) .
C120 H120 0.9500 .
C121 C122 1.44(3) .
C122 C123 1.37(2) .
C123 C124 1.34(3) .
C123 H123 0.9500 .
C124 C125 1.45(3) .
C124 H124 0.9500 .
C125 C126 1.40(3) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 C128 1.39(3) .
C127 H127 0.9500 .
C128 C129 1.36(3) .
C128 H128 0.9500 .
C129 C130 1.40(3) .
C129 H129 0.9500 .
C130 C131 1.35(2) .
C130 H130 0.9500 .
C131 C132 1.48(3) .
C132 C133 1.35(2) .
C133 C134 1.34(3) .
C133 H133 0.9500 .
C134 C135 1.38(3) .
C134 H134 0.9500 .
C135 C136 1.42(3) .
C135 H135 0.9500 .
C136 H136 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O36 H36B O44 0.94 2.49 2.96(4) 111.2 3
O39 H39A O41 0.91 1.91 2.76(2) 155.3 3_655
O39 H39B O43 0.90 1.96 2.83(2) 161.2 3_655
O40 H40A O42 1.01 1.92 2.75(3) 137.6 .
