#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/80/4108056.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_4108056
loop_
_publ_author_name
'Shuichi Hiraoka'
'Erika Okuno'
'Takaaki Tanaka'
'Motoo Shiro'
'Mitsuhiko Shionoya'
_publ_contact_author_email       Shionoya@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-8061
_publ_contact_author_name        'Mitsuhiko Shionoya'
_publ_contact_author_phone       +81-3-5841-8060
_publ_section_title
;
 Ranging Correlated Motion (1.5 nm) of Two Coaxially Arranged Rotors
 Mediated by Helix Inversion of a Supramolecular Transmitter
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9089
_journal_page_last               9098
_journal_paper_doi               10.1021/ja8014583
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'C132 H72 Ag9 N24 O12 S12, 9(C F3 O3 S), 7(C H4 O)'
_chemical_formula_sum            'C148 H100 Ag9 F27 N24 O46 S21'
_chemical_formula_weight         5107.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-03-15
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                89.325(3)
_cell_angle_beta                 79.310(3)
_cell_angle_gamma                63.263(3)
_cell_formula_units_Z            2
_cell_length_a                   21.2194(9)
_cell_length_b                   21.3055(8)
_cell_length_c                   24.4632(10)
_cell_measurement_reflns_used    56643
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     9673.3(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73597
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    10.187
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5052.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.54
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2260
_refine_ls_number_reflns         32928
_refine_ls_R_factor_gt           0.1345
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1640P)²+20.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                14083
_reflns_number_total             32928
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8014583-file004.cif
_cod_data_source_block           '_RGK1243raplt'
_cod_original_formula_sum        'C148 H100 Ag9 F27 N24 O46 S21 '
_cod_database_code               4108056
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag(1) Ag -0.18359(8) 0.83821(6) 0.70855(5) 0.0457(4) Uani 1.00 1 d . . .
Ag(2) Ag 0.08133(8) 0.88320(6) 0.71912(6) 0.0468(4) Uani 1.00 1 d . . .
Ag(3) Ag -0.07320(9) 0.81506(6) 0.93335(6) 0.0489(4) Uani 1.00 1 d . . .
Ag(4) Ag 0.25267(8) 0.68950(6) 0.45394(5) 0.0462(4) Uani 1.00 1 d . . .
Ag(5) Ag 0.28572(10) 0.56540(6) 0.99897(6) 0.0621(5) Uani 1.00 1 d . . .
Ag(6) Ag -0.22765(9) 0.50669(6) 0.78173(6) 0.0566(4) Uani 1.00 1 d . . .
Ag(7) Ag 0.25068(8) 0.35277(6) 0.55057(6) 0.0467(4) Uani 1.00 1 d . . .
Ag(8) Ag 0.42280(8) 0.37022(6) 0.71852(6) 0.0496(4) Uani 1.00 1 d . . .
Ag(9) Ag 0.19337(9) 0.27700(6) 0.79263(5) 0.0480(4) Uani 1.00 1 d . . .
S(1) S -0.3521(3) 1.0104(2) 0.8483(2) 0.0548(14) Uani 1.00 1 d . . .
S(2) S -0.2739(2) 1.0536(2) 0.7004(2) 0.0508(13) Uani 1.00 1 d . . .
S(3) S -0.1117(2) 1.0944(2) 0.6927(2) 0.0501(13) Uani 1.00 1 d . . .
S(4) S -0.0095(3) 1.0686(2) 0.8165(2) 0.0554(15) Uani 1.00 1 d . . .
S(5) S -0.1117(3) 1.0464(2) 0.9543(2) 0.0562(15) Uani 1.00 1 d . . .
S(6) S -0.2726(3) 0.9953(2) 0.9692(2) 0.0665(17) Uani 1.00 1 d . . .
S(7) S 0.4917(2) 0.1842(2) 0.4988(2) 0.0537(14) Uani 1.00 1 d . . .
S(8) S 0.5820(3) 0.1961(3) 0.6072(2) 0.0705(17) Uani 1.00 1 d . . .
S(9) S 0.5273(3) 0.1346(2) 0.7581(2) 0.0556(14) Uani 1.00 1 d . . .
S(10) S 0.3926(3) 0.0772(2) 0.7852(2) 0.0640(16) Uani 1.00 1 d . . .
S(11) S 0.2711(3) 0.0855(2) 0.6644(2) 0.0562(15) Uani 1.00 1 d . . .
S(12) S 0.3310(3) 0.1348(2) 0.5222(2) 0.0550(14) Uani 1.00 1 d . . .
S(13) S 0.2076(3) 0.4073(2) 0.4044(2) 0.0505(14) Uani 1.00 1 d . . .
S(14) S -0.0798(3) 0.7852(2) 1.0964(2) 0.0557(15) Uani 1.00 1 d . . .
S(15) S 0.7466(3) 0.1791(2) 0.8360(2) 0.0547(14) Uani 1.00 1 d . . .
S(16) S 0.0836(2) 0.7529(2) 0.4297(2) 0.0438(12) Uani 1.00 1 d . . .
S(17) S -0.4271(3) 0.9964(3) 0.6312(3) 0.081(2) Uani 1.00 1 d . . .
F(1) F 0.2174(6) 0.5248(5) 0.3837(4) 0.067(3) Uani 1.00 1 d . . .
F(2) F 0.1169(5) 0.5403(5) 0.4346(4) 0.051(3) Uani 1.00 1 d . . .
F(3) F 0.1387(6) 0.5125(5) 0.3460(4) 0.051(2) Uani 1.00 1 d . . .
F(4) F -0.1814(6) 0.8919(6) 1.0599(5) 0.083(4) Uani 1.00 1 d . . .
F(5) F -0.1990(7) 0.8016(6) 1.0677(5) 0.085(4) Uani 1.00 1 d . . .
F(6) F -0.2134(6) 0.8654(5) 1.1408(4) 0.074(3) Uani 1.00 1 d . . .
F(7) F 0.6155(9) 0.2369(11) 0.8971(9) 0.159(11) Uani 1.00 1 d . . .
F(8) F 0.6888(13) 0.1408(11) 0.9213(6) 0.188(10) Uani 1.00 1 d . . .
F(9) F 0.6975(10) 0.2310(8) 0.9378(5) 0.131(6) Uani 1.00 1 d . . .
F(10) F 0.0729(6) 0.6636(4) 0.3652(4) 0.055(3) Uani 1.00 1 d . . .
F(11) F -0.0129(6) 0.7056(5) 0.4382(4) 0.060(3) Uani 1.00 1 d . . .
F(12) F -0.0131(6) 0.7704(4) 0.3707(4) 0.052(3) Uani 1.00 1 d . . .
F(13) F -0.4966(9) 1.0286(8) 0.5508(6) 0.120(5) Uani 1.00 1 d . . .
F(14) F -0.5622(7) 1.0289(6) 0.6304(6) 0.107(5) Uani 1.00 1 d . . .
F(15) F -0.4830(7) 0.9293(6) 0.5836(5) 0.105(5) Uani 1.00 1 d . . .
O(1) O 0.0187(6) 0.6663(5) 0.6228(4) 0.046(3) Uani 1.00 1 d . . .
O(2) O 0.1145(7) 0.9059(5) 0.5150(4) 0.048(3) Uani 1.00 1 d . . .
O(3) O 0.2042(6) 0.6794(5) 0.7774(4) 0.041(3) Uani 1.00 1 d . . .
O(4) O 0.1084(7) 0.7703(6) 1.0475(4) 0.053(3) Uani 1.00 1 d . . .
O(5) O -0.0404(7) 0.6150(5) 0.8649(4) 0.051(3) Uani 1.00 1 d . . .
O(6) O -0.3547(8) 0.7334(7) 0.7926(8) 0.105(6) Uani 1.00 1 d . . .
O(7) O 0.3706(7) 0.4637(5) 0.4136(4) 0.056(3) Uani 1.00 1 d . . .
O(8) O 0.2727(7) 0.5753(5) 0.6777(4) 0.049(3) Uani 1.00 1 d . . .
O(9) O 0.4633(7) 0.3722(6) 0.9141(5) 0.054(3) Uani 1.00 1 d . . .
O(10) O 0.1240(7) 0.4833(5) 0.8721(4) 0.046(3) Uani 1.00 1 d . . .
O(11) O -0.0679(7) 0.2861(5) 0.7531(4) 0.048(3) Uani 1.00 1 d . . .
O(12) O 0.0400(6) 0.5014(5) 0.6429(5) 0.044(3) Uani 1.00 1 d . . .
O(13) O 0.2347(7) 0.4056(6) 0.4558(4) 0.054(3) Uani 1.00 1 d . . .
O(14) O 0.1469(7) 0.3920(5) 0.4083(5) 0.055(3) Uani 1.00 1 d . . .
O(15) O 0.2649(7) 0.3748(6) 0.3564(5) 0.065(4) Uani 1.00 1 d . . .
O(16) O -0.0608(7) 0.8339(6) 1.1185(5) 0.059(3) Uani 1.00 1 d . . .
O(17) O -0.0473(7) 0.7609(6) 1.0383(5) 0.063(4) Uani 1.00 1 d . . .
O(18) O -0.0836(7) 0.7311(6) 1.1317(4) 0.059(3) Uani 1.00 1 d . . .
O(19) O 0.7381(8) 0.2477(6) 0.8208(4) 0.064(4) Uani 1.00 1 d . . .
O(20) O 0.7225(7) 0.1428(6) 0.8011(5) 0.062(4) Uani 1.00 1 d . . .
O(21) O 0.8141(9) 0.1356(7) 0.8501(6) 0.091(5) Uani 1.00 1 d . . .
O(22) O 0.1332(7) 0.7563(6) 0.3821(4) 0.059(4) Uani 1.00 1 d . . .
O(23) O 0.1166(7) 0.6991(6) 0.4654(4) 0.057(3) Uani 1.00 1 d . . .
O(24) O 0.0319(6) 0.8197(5) 0.4583(4) 0.050(3) Uani 1.00 1 d . . .
O(25) O -0.3593(8) 0.9522(7) 0.5930(6) 0.089(5) Uani 1.00 1 d . . .
O(26) O -0.4456(8) 1.0702(6) 0.6360(6) 0.081(4) Uani 1.00 1 d . . .
O(27) O -0.4398(10) 0.9659(8) 0.6847(7) 0.114(7) Uani 1.00 1 d . . .
N(1) N -0.2678(9) 0.9126(6) 0.7715(5) 0.043(4) Uani 1.00 1 d . . .
N(2) N -0.1531(8) 0.9470(6) 0.6679(6) 0.046(4) Uani 1.00 1 d . . .
N(3) N 0.0005(9) 0.9789(6) 0.6972(5) 0.044(4) Uani 1.00 1 d . . .
N(4) N 0.0390(11) 0.9392(8) 0.8387(5) 0.057(5) Uani 1.00 1 d . . .
N(5) N -0.0813(8) 0.9164(7) 0.9514(5) 0.041(4) Uani 1.00 1 d . . .
N(6) N -0.2284(8) 0.8823(7) 0.9066(6) 0.052(4) Uani 1.00 1 d . . .
N(7) N -0.0933(10) 0.7568(7) 0.6555(5) 0.049(4) Uani 1.00 1 d . . .
N(8) N 0.2025(8) 0.8010(7) 0.4735(5) 0.049(4) Uani 1.00 1 d . . .
N(9) N 0.1548(9) 0.7883(6) 0.7486(5) 0.045(4) Uani 1.00 1 d . . .
N(10) N 0.1994(9) 0.6584(7) 1.0364(6) 0.055(4) Uani 1.00 1 d . . .
N(11) N -0.0730(8) 0.7187(7) 0.9104(5) 0.043(4) Uani 1.00 1 d . . .
N(12) N -0.3022(11) 0.6145(8) 0.7833(7) 0.073(5) Uani 1.00 1 d . . .
N(13) N 0.3132(9) 0.5831(7) 0.4228(5) 0.054(4) Uani 1.00 1 d . . .
N(14) N 0.3648(9) 0.4743(7) 0.6947(5) 0.048(4) Uani 1.00 1 d . . .
N(15) N 0.3816(10) 0.4786(9) 0.9641(6) 0.063(5) Uani 1.00 1 d . . .
N(16) N 0.1619(7) 0.3670(6) 0.8455(5) 0.039(3) Uani 1.00 1 d . . .
N(17) N -0.1601(9) 0.3965(7) 0.7684(6) 0.048(4) Uani 1.00 1 d . . .
N(18) N 0.1408(9) 0.4202(7) 0.5877(6) 0.049(4) Uani 1.00 1 d . . .
N(19) N 0.3601(8) 0.2823(7) 0.5171(5) 0.037(3) Uani 1.00 1 d . . .
N(20) N 0.4667(8) 0.3150(7) 0.6063(6) 0.049(4) Uani 1.00 1 d . . .
N(21) N 0.4711(8) 0.2657(7) 0.7458(5) 0.040(3) Uani 1.00 1 d . . .
N(22) N 0.3451(9) 0.2094(8) 0.8131(6) 0.054(4) Uani 1.00 1 d . . .
N(23) N 0.2162(9) 0.1923(7) 0.7355(5) 0.040(3) Uani 1.00 1 d . . .
N(24) N 0.2244(10) 0.2313(7) 0.5901(5) 0.048(4) Uani 1.00 1 d . . .
C(1) C -0.2043(10) 0.9666(7) 0.8106(6) 0.042(5) Uani 1.00 1 d . . .
C(2) C -0.1649(12) 0.9832(9) 0.7651(7) 0.056(6) Uani 1.00 1 d . . .
C(3) C -0.1052(12) 0.9939(8) 0.7713(8) 0.057(6) Uani 1.00 1 d . . .
C(4) C -0.0856(10) 0.9865(7) 0.8231(6) 0.035(4) Uani 1.00 1 d . . .
C(5) C -0.1228(12) 0.9729(9) 0.8665(8) 0.053(5) Uani 1.00 1 d . . .
C(6) C -0.1795(11) 0.9596(8) 0.8639(6) 0.043(5) Uani 1.00 1 d . . .
C(7) C -0.2682(10) 0.9591(8) 0.8059(7) 0.045(5) Uani 1.00 1 d . . .
C(8) C -0.3901(11) 0.9690(9) 0.8182(7) 0.056(5) Uani 1.00 1 d . . .
C(9) C -0.3368(13) 0.9181(9) 0.7777(7) 0.059(6) Uani 1.00 1 d . . .
C(10) C -0.1909(10) 0.9913(8) 0.7118(7) 0.047(5) Uani 1.00 1 d . . .
C(11) C -0.2544(11) 1.0173(8) 0.6319(7) 0.045(5) Uani 1.00 1 d . . .
C(12) C -0.1868(12) 0.9594(9) 0.6231(7) 0.054(6) Uani 1.00 1 d . . .
C(13) C -0.0680(10) 1.0129(7) 0.7219(6) 0.037(4) Uani 1.00 1 d . . .
C(14) C -0.0314(11) 1.0757(9) 0.6491(6) 0.051(5) Uani 1.00 1 d . . .
C(15) C 0.0209(11) 1.0133(8) 0.6544(7) 0.048(5) Uani 1.00 1 d . . .
C(16) C -0.0208(14) 0.9951(9) 0.8258(6) 0.061(7) Uani 1.00 1 d . . .
C(17) C 0.0736(11) 1.0245(11) 0.8296(9) 0.070(6) Uani 1.00 1 d . . .
C(18) C 0.0909(13) 0.9580(9) 0.8421(8) 0.063(6) Uani 1.00 1 d . . .
C(19) C -0.1042(11) 0.9687(9) 0.9219(8) 0.048(5) Uani 1.00 1 d . . .
C(20) C -0.0822(11) 1.0008(9) 1.0082(7) 0.059(6) Uani 1.00 1 d . . .
C(21) C -0.0667(11) 0.9316(9) 1.0007(7) 0.057(6) Uani 1.00 1 d . . .
C(22) C -0.2201(12) 0.9389(9) 0.9087(7) 0.062(7) Uani 1.00 1 d . . .
C(23) C -0.2992(12) 0.9339(13) 0.9892(9) 0.078(7) Uani 1.00 1 d . . .
C(24) C -0.2727(12) 0.8808(12) 0.9520(9) 0.067(7) Uani 1.00 1 d . . .
C(25) C -0.0043(12) 0.7143(8) 0.7161(7) 0.050(5) Uani 1.00 1 d . . .
C(26) C 0.0564(11) 0.7279(8) 0.7131(8) 0.047(5) Uani 1.00 1 d . . .
C(27) C 0.0847(11) 0.7224(8) 0.7624(7) 0.043(5) Uani 1.00 1 d . . .
C(28) C 0.0541(9) 0.7066(7) 0.8104(6) 0.026(3) Uani 1.00 1 d . . .
C(29) C -0.0046(11) 0.6946(8) 0.8138(8) 0.046(5) Uani 1.00 1 d . . .
C(30) C -0.0348(11) 0.6984(8) 0.7661(7) 0.042(5) Uani 1.00 1 d . . .
C(31) C -0.0317(13) 0.7139(9) 0.6633(8) 0.051(6) Uani 1.00 1 d . . .
C(32) C -0.0152(10) 0.6828(9) 0.5728(7) 0.057(6) Uani 1.00 1 d . . .
C(33) C -0.0926(11) 0.7347(8) 0.5969(6) 0.046(5) Uani 1.00 1 d . . .
C(34) C 0.0812(10) 0.7536(7) 0.6610(6) 0.036(4) Uani 1.00 1 d . . .
C(35) C 0.0345(11) 0.8116(8) 0.6404(7) 0.046(5) Uani 1.00 1 d . . .
C(36) C 0.0556(10) 0.8414(8) 0.5937(7) 0.043(5) Uani 1.00 1 d . . .
C(37) C 0.1257(10) 0.8074(8) 0.5673(7) 0.045(5) Uani 1.00 1 d . . .
C(38) C 0.1762(10) 0.7439(8) 0.5855(6) 0.033(4) Uani 1.00 1 d . . .
C(39) C 0.1529(9) 0.7189(8) 0.6309(6) 0.034(4) Uani 1.00 1 d . . .
C(40) C 0.1515(11) 0.8352(9) 0.5160(7) 0.046(5) Uani 1.00 1 d . . .
C(41) C 0.1412(10) 0.9235(8) 0.4615(6) 0.046(5) Uani 1.00 1 d . . .
C(42) C 0.2068(11) 0.8526(8) 0.4350(7) 0.057(5) Uani 1.00 1 d . . .
C(43) C 0.1468(12) 0.7348(9) 0.7603(7) 0.052(5) Uani 1.00 1 d . . .
C(44) C 0.2526(12) 0.7089(11) 0.7891(9) 0.074(7) Uani 1.00 1 d . . .
C(45) C 0.2290(10) 0.7772(8) 0.7565(7) 0.044(5) Uani 1.00 1 d . . .
C(46) C 0.0838(9) 0.7039(8) 0.8638(6) 0.031(4) Uani 1.00 1 d . . .
C(47) C 0.0826(10) 0.7661(7) 0.8837(7) 0.044(5) Uani 1.00 1 d . . .
C(48) C 0.1041(10) 0.7691(8) 0.9344(6) 0.046(5) Uani 1.00 1 d . . .
C(49) C 0.1290(10) 0.7087(8) 0.9620(6) 0.040(4) Uani 1.00 1 d . . .
C(50) C 0.1338(11) 0.6432(9) 0.9404(7) 0.060(6) Uani 1.00 1 d . . .
C(51) C 0.1094(9) 0.6436(8) 0.8903(7) 0.039(4) Uani 1.00 1 d . . .
C(52) C 0.1486(11) 0.7097(9) 1.0156(7) 0.041(4) Uani 1.00 1 d . . .
C(53) C 0.1253(12) 0.7617(11) 1.1022(8) 0.064(6) Uani 1.00 1 d . . .
C(54) C 0.1964(16) 0.6857(11) 1.0923(8) 0.100(10) Uani 1.00 1 d . . .
C(55) C -0.0408(10) 0.6774(8) 0.8665(7) 0.040(4) Uani 1.00 1 d . . .
C(56) C -0.0783(10) 0.6116(9) 0.9219(6) 0.054(6) Uani 1.00 1 d . . .
C(57) C -0.1024(13) 0.6802(10) 0.9498(8) 0.075(7) Uani 1.00 1 d . . .
C(58) C -0.1034(11) 0.6892(8) 0.7716(7) 0.041(4) Uani 1.00 1 d . . .
C(59) C -0.1649(11) 0.7376(8) 0.8071(7) 0.044(5) Uani 1.00 1 d . . .
C(60) C -0.2299(10) 0.7330(8) 0.8094(7) 0.041(4) Uani 1.00 1 d . . .
C(61) C -0.2275(11) 0.6773(9) 0.7771(8) 0.049(5) Uani 1.00 1 d . . .
C(62) C -0.1641(14) 0.6268(9) 0.7445(7) 0.063(7) Uani 1.00 1 d . . .
C(63) C -0.1016(11) 0.6349(8) 0.7395(7) 0.044(5) Uani 1.00 1 d . . .
C(64) C -0.2924(13) 0.6675(10) 0.7849(9) 0.073(7) Uani 1.00 1 d . . .
C(65) C -0.4170(13) 0.7124(13) 0.8031(19) 0.20(2) Uani 1.00 1 d . . .
C(66) C -0.3788(14) 0.6331(10) 0.7835(14) 0.132(13) Uani 1.00 1 d . . .
C(67) C 0.2027(11) 0.4828(8) 0.6638(8) 0.049(5) Uani 1.00 1 d . . .
C(68) C 0.2398(11) 0.4845(8) 0.7073(8) 0.053(6) Uani 1.00 1 d . . .
C(69) C 0.2238(11) 0.4654(7) 0.7610(6) 0.044(5) Uani 1.00 1 d . . .
C(70) C 0.1653(10) 0.4475(8) 0.7718(7) 0.043(5) Uani 1.00 1 d . . .
C(71) C 0.1255(9) 0.4489(8) 0.7302(6) 0.033(4) Uani 1.00 1 d . . .
C(72) C 0.1491(10) 0.4635(7) 0.6795(6) 0.039(5) Uani 1.00 1 d . . .
C(73) C 0.2307(10) 0.4963(8) 0.6072(6) 0.036(4) Uani 1.00 1 d . . .
C(74) C 0.3052(9) 0.4468(9) 0.5823(7) 0.043(4) Uani 1.00 1 d . . .
C(75) C 0.3315(10) 0.4578(9) 0.5262(7) 0.042(4) Uani 1.00 1 d . . .
C(76) C 0.2910(10) 0.5153(9) 0.4990(6) 0.038(4) Uani 1.00 1 d . . .
C(77) C 0.2220(9) 0.5616(7) 0.5264(6) 0.034(4) Uani 1.00 1 d . . .
C(78) C 0.1898(9) 0.5512(7) 0.5788(6) 0.033(4) Uani 1.00 1 d . . .
C(79) C 0.3234(11) 0.5243(8) 0.4450(7) 0.047(5) Uani 1.00 1 d . . .
C(80) C 0.3975(13) 0.4834(8) 0.3593(7) 0.076(8) Uani 1.00 1 d . . .
C(81) C 0.3595(11) 0.5644(10) 0.3668(7) 0.058(6) Uani 1.00 1 d . . .
C(82) C 0.2964(10) 0.5091(8) 0.6936(7) 0.033(4) Uani 1.00 1 d . . .
C(83) C 0.3409(11) 0.5810(9) 0.6549(7) 0.053(5) Uani 1.00 1 d . . .
C(84) C 0.3977(10) 0.5194(8) 0.6761(8) 0.054(5) Uani 1.00 1 d . . .
C(85) C 0.2679(10) 0.4600(8) 0.8037(6) 0.038(4) Uani 1.00 1 d . . .
C(86) C 0.3070(10) 0.3926(9) 0.8186(7) 0.046(5) Uani 1.00 1 d . . .
C(87) C 0.3461(11) 0.3851(8) 0.8578(8) 0.057(6) Uani 1.00 1 d . . .
C(88) C 0.3531(10) 0.4430(9) 0.8832(7) 0.047(5) Uani 1.00 1 d . . .
C(89) C 0.3134(9) 0.5101(7) 0.8634(7) 0.037(4) Uani 1.00 1 d . . .
C(90) C 0.2714(10) 0.5174(9) 0.8239(7) 0.044(5) Uani 1.00 1 d . . .
C(91) C 0.3992(14) 0.4335(13) 0.9232(9) 0.068(7) Uani 1.00 1 d . . .
C(92) C 0.4941(11) 0.3747(11) 0.9618(9) 0.073(7) Uani 1.00 1 d . . .
C(93) C 0.4435(12) 0.4439(9) 0.9953(9) 0.072(7) Uani 1.00 1 d . . .
C(94) C 0.1507(9) 0.4298(8) 0.8301(7) 0.036(4) Uani 1.00 1 d . . .
C(95) C 0.1280(11) 0.4493(8) 0.9245(6) 0.055(6) Uani 1.00 1 d . . .
C(96) C 0.1453(11) 0.3709(8) 0.9079(6) 0.057(6) Uani 1.00 1 d . . .
C(97) C 0.0715(11) 0.4254(9) 0.7441(6) 0.043(5) Uani 1.00 1 d . . .
C(98) C 0.0852(11) 0.3595(8) 0.7144(7) 0.047(5) Uani 1.00 1 d . . .
C(99) C 0.0333(10) 0.3370(8) 0.7237(7) 0.042(5) Uani 1.00 1 d . . .
C(100) C -0.0365(10) 0.3819(8) 0.7564(6) 0.035(4) Uani 1.00 1 d . . .
C(101) C -0.0478(12) 0.4432(8) 0.7868(7) 0.054(6) Uani 1.00 1 d . . .
C(102) C 0.0030(10) 0.4648(8) 0.7804(7) 0.045(5) Uani 1.00 1 d . . .
C(103) C -0.0914(13) 0.3569(8) 0.7613(7) 0.058(7) Uani 1.00 1 d . . .
C(104) C -0.1320(11) 0.2759(9) 0.7537(7) 0.048(5) Uani 1.00 1 d . . .
C(105) C -0.1980(11) 0.3523(9) 0.7637(8) 0.058(6) Uani 1.00 1 d . . .
C(106) C 0.1132(11) 0.4605(8) 0.6336(8) 0.041(4) Uani 1.00 1 d . . .
C(107) C 0.0143(11) 0.4781(11) 0.5998(7) 0.064(6) Uani 1.00 1 d . . .
C(108) C 0.0810(11) 0.4385(10) 0.5554(8) 0.061(6) Uani 1.00 1 d . . .
C(109) C 0.3949(12) 0.2171(8) 0.6012(7) 0.047(5) Uani 1.00 1 d . . .
C(110) C 0.4363(11) 0.2238(8) 0.6380(9) 0.051(5) Uani 1.00 1 d . . .
C(111) C 0.4233(10) 0.2070(8) 0.6929(8) 0.043(5) Uani 1.00 1 d . . .
C(112) C 0.3709(13) 0.1851(8) 0.7113(8) 0.059(6) Uani 1.00 1 d . . .
C(113) C 0.3256(12) 0.1798(9) 0.6753(10) 0.068(8) Uani 1.00 1 d . . .
C(114) C 0.3397(11) 0.1976(8) 0.6187(8) 0.046(5) Uani 1.00 1 d . . .
C(115) C 0.4096(8) 0.2326(7) 0.5439(8) 0.037(4) Uani 1.00 1 d . . .
C(116) C 0.4581(11) 0.2341(9) 0.4458(7) 0.047(5) Uani 1.00 1 d . . .
C(117) C 0.3893(10) 0.2830(9) 0.4606(7) 0.044(4) Uani 1.00 1 d . . .
C(118) C 0.4869(11) 0.2496(10) 0.6172(7) 0.053(5) Uani 1.00 1 d . . .
C(119) C 0.5984(14) 0.2632(16) 0.5844(10) 0.101(9) Uani 1.00 1 d . . .
C(120) C 0.5294(15) 0.3243(12) 0.5863(7) 0.071(7) Uani 1.00 1 d . . .
C(121) C 0.4662(10) 0.2090(8) 0.7309(8) 0.051(5) Uani 1.00 1 d . . .
C(122) C 0.5547(12) 0.1844(10) 0.7923(8) 0.068(6) Uani 1.00 1 d . . .
C(123) C 0.5179(11) 0.2527(9) 0.7799(7) 0.050(5) Uani 1.00 1 d . . .
C(124) C 0.3647(10) 0.1611(8) 0.7685(8) 0.054(5) Uani 1.00 1 d . . .
C(125) C 0.3781(13) 0.1027(11) 0.8534(8) 0.076(7) Uani 1.00 1 d . . .
C(126) C 0.3514(11) 0.1756(11) 0.8617(7) 0.062(6) Uani 1.00 1 d . . .
C(127) C 0.2726(10) 0.1572(8) 0.6943(8) 0.046(5) Uani 1.00 1 d . . .
C(128) C 0.1956(11) 0.1006(8) 0.7084(7) 0.056(6) Uani 1.00 1 d . . .
C(129) C 0.1729(11) 0.1590(10) 0.7416(8) 0.057(6) Uani 1.00 1 d . . .
C(130) C 0.2978(12) 0.1922(9) 0.5815(7) 0.045(5) Uani 1.00 1 d . . .
C(131) C 0.2441(11) 0.1671(9) 0.5074(8) 0.052(5) Uani 1.00 1 d . . .
C(132) C 0.1949(11) 0.2155(9) 0.5477(8) 0.060(6) Uani 1.00 1 d . . .
C(133) C 0.1668(15) 0.5021(11) 0.3917(11) 0.074(7) Uani 1.00 1 d . . .
C(134) C -0.1715(14) 0.8383(11) 1.0903(7) 0.068(7) Uani 1.00 1 d . . .
C(135) C 0.676(2) 0.2033(17) 0.8987(9) 0.102(12) Uani 1.00 1 d . . .
C(136) C 0.0307(11) 0.7210(10) 0.3992(9) 0.056(6) Uani 1.00 1 d . . .
C(137) C -0.4929(13) 0.9934(12) 0.5937(10) 0.071(7) Uani 1.00 1 d . . .
S(18) S 0.2352(2) 0.9109(2) 0.6443(2) 0.0707(17) Uiso 1.00 1 d G . .
F(16) F 0.3425(5) 0.9118(6) 0.5715(4) 0.208(9) Uiso 1.00 1 d G . .
F(17) F 0.2716(6) 0.8886(6) 0.5356(2) 0.147(6) Uiso 1.00 1 d G . .
F(18) F 0.3448(4) 0.8120(4) 0.5783(4) 0.238(10) Uiso 1.00 1 d G . .
O(28) O 0.2792(4) 0.8935(5) 0.6858(2) 0.169(9) Uiso 1.00 1 d G . .
O(29) O 0.1951(4) 0.9852(2) 0.6387(3) 0.110(6) Uiso 1.00 1 d G . .
O(30) O 0.1957(4) 0.8710(4) 0.6431(3) 0.092(5) Uiso 1.00 1 d G . .
C(138) C 0.3004(3) 0.8803(4) 0.5806(2) 0.35(3) Uiso 1.00 1 d G . .
S(19) S 0.3766(4) 0.6530(3) 0.9200(3) 0.130(3) Uiso 1.00 1 d G . .
F(19) F 0.4018(5) 0.7534(4) 0.9523(3) 0.114(5) Uiso 1.00 1 d G . .
F(20) F 0.4167(6) 0.7397(5) 0.8648(3) 0.130(5) Uiso 1.00 1 d G . .
F(21) F 0.4943(3) 0.6674(5) 0.9068(4) 0.148(6) Uiso 1.00 1 d G . .
O(31) O 0.3948(6) 0.6193(5) 0.9701(3) 0.158(8) Uiso 1.00 1 d G . .
O(32) O 0.3027(3) 0.7050(5) 0.9250(5) 0.171(9) Uiso 1.00 1 d G . .
O(33) O 0.4066(6) 0.6062(4) 0.8697(3) 0.172(9) Uiso 1.00 1 d G . .
C(139) C 0.4238(3) 0.7048(3) 0.9103(2) 0.160(14) Uiso 1.00 1 d G . .
S(20) S 0.2452(2) 0.4393(2) 1.0694(2) 0.0816(19) Uiso 1.00 1 d G . .
F(22) F 0.3323(4) 0.3089(3) 1.0846(3) 0.121(5) Uiso 1.00 1 d G . .
F(23) F 0.2648(5) 0.3176(3) 1.0286(4) 0.157(6) Uiso 1.00 1 d G . .
F(24) F 0.3532(4) 0.3392(4) 1.0034(3) 0.109(4) Uiso 1.00 1 d G . .
O(34) O 0.2959(4) 0.4608(3) 1.0836(3) 0.115(6) Uiso 1.00 1 d G . .
O(35) O 0.1939(3) 0.4371(3) 1.1163(2) 0.084(4) Uiso 1.00 1 d G . .
O(36) O 0.2154(4) 0.4695(3) 1.0216(3) 0.107(5) Uiso 1.00 1 d G . .
C(140) C 0.3004(3) 0.3485(2) 1.0462(2) 0.124(10) Uiso 1.00 1 d G . .
S(21) S -0.4591(7) 0.8921(6) 1.0140(5) 0.123(5) Uiso 0.50 1 d PG A -1
F(25) F -0.4797(12) 0.7868(9) 0.9821(9) 0.158(13) Uiso 0.50 1 d PG A -1
F(26) F -0.5748(8) 0.8776(11) 1.0179(10) 0.161(14) Uiso 0.50 1 d PG A -1
F(27) F -0.5069(13) 0.8113(11) 1.0693(8) 0.189(16) Uiso 0.50 1 d PG A -1
O(37) O -0.3866(7) 0.8414(9) 1.0166(9) 0.110(12) Uiso 0.50 1 d PG A -1
O(38) O -0.4960(11) 0.9436(8) 1.0613(7) 0.111(12) Uiso 0.50 1 d PG A -1
O(39) O -0.4687(12) 0.9193(10) 0.9605(6) 0.179(19) Uiso 0.50 1 d PG A -1
C(141) C -0.5061(8) 0.8400(8) 1.0209(7) 0.20(3) Uiso 0.50 1 d PG A -1
S(121) S 0.5165(4) 0.4745(3) 0.4880(3) 0.051(2) Uiso 0.50 1 d PG B -2
F(125) F 0.5533(7) 0.3854(5) 0.4010(3) 0.063(6) Uiso 0.50 1 d PG B -2
F(126) F 0.6162(4) 0.3444(4) 0.4623(5) 0.029(4) Uiso 0.50 1 d PG B -2
F(127) F 0.5100(6) 0.3569(4) 0.4763(5) 0.052(5) Uiso 0.50 1 d PG B -2
O(137) O 0.5658(6) 0.4987(4) 0.4586(5) 0.072(8) Uiso 0.50 1 d PG B -2
O(138) O 0.5209(6) 0.4626(5) 0.5455(2) 0.059(7) Uiso 0.50 1 d PG B -2
O(139) O 0.4447(4) 0.5096(4) 0.4773(5) 0.068(8) Uiso 0.50 1 d PG B -2
C(241) C 0.5502(4) 0.3879(3) 0.4557(3) 0.052(10) Uiso 0.50 1 d PG B -2
O(40) O -0.2635(7) 0.8410(6) 0.6436(5) 0.065(4) Uani 1.00 1 d D . .
C(142) C -0.2904(11) 0.7906(9) 0.6426(9) 0.069(6) Uani 1.00 1 d D . .
O(41) O -0.1153(7) 0.8752(7) 0.5000(5) 0.072(4) Uani 1.00 1 d . D .
C(143) C -0.1429(13) 0.9216(9) 0.4594(7) 0.079(8) Uani 1.00 1 d D . .
O(42) O 0.6600(8) 0.3146(7) 0.7402(5) 0.074(4) Uani 1.00 1 d D . .
C(144) C 0.6977(12) 0.2612(9) 0.6950(7) 0.075(7) Uani 1.00 1 d D . .
O(43) O 0.5207(9) 0.4039(8) 0.7380(6) 0.091(5) Uani 1.00 1 d D . .
C(145) C 0.4992(19) 0.4564(14) 0.7818(11) 0.173(15) Uani 1.00 1 d D . .
O(44) O 0.0218(9) 0.6011(10) 1.0224(7) 0.112(6) Uani 1.00 1 d D . .
C(146) C 0.0583(14) 0.5775(14) 1.0665(10) 0.102(9) Uani 1.00 1 d D . .
O(45) O 0.2142(11) 0.8486(9) 0.9131(9) 0.132(7) Uani 1.00 1 d D . .
C(147) C 0.2552(18) 0.885(2) 0.9179(17) 0.21(2) Uani 1.00 1 d D . .
O(46) O -0.3431(17) 0.4723(13) 0.8355(17) 0.40(3) Uani 1.00 1 d D . .
C(148) C -0.3821(16) 0.4442(13) 0.8706(10) 0.103(9) Uani 1.00 1 d D . .
H(1) H -0.4393 0.9787 0.8273 0.067 Uiso 1.00 1 c R . .
H(2) H -0.3469 0.8887 0.7556 0.071 Uiso 1.00 1 c R . .
H(3) H -0.2847 1.0342 0.6055 0.054 Uiso 1.00 1 c R . .
H(4) H -0.1654 0.9305 0.5889 0.065 Uiso 1.00 1 c R . .
H(5) H -0.0250 1.1073 0.6235 0.062 Uiso 1.00 1 c R . .
H(6) H 0.0676 0.9939 0.6313 0.058 Uiso 1.00 1 c R . .
H(7) H 0.1056 1.0447 0.8282 0.084 Uiso 1.00 1 c R . .
H(8) H 0.1351 0.9273 0.8523 0.075 Uiso 1.00 1 c R . .
H(9) H -0.0769 1.0208 1.0405 0.071 Uiso 1.00 1 c R . .
H(10) H -0.0479 0.8978 1.0266 0.069 Uiso 1.00 1 c R . .
H(11) H -0.3300 0.9375 1.0238 0.093 Uiso 1.00 1 c R . .
H(12) H -0.2845 0.8427 0.9570 0.081 Uiso 1.00 1 c R . .
H(13) H 0.0065 0.6651 0.5350 0.068 Uiso 1.00 1 c R . .
H(14) H -0.1324 0.7502 0.5789 0.055 Uiso 1.00 1 c R . .
H(15) H -0.0148 0.8330 0.6585 0.056 Uiso 1.00 1 c R . .
H(16) H 0.0223 0.8835 0.5811 0.052 Uiso 1.00 1 c R . .
H(17) H 0.2248 0.7201 0.5660 0.040 Uiso 1.00 1 c R . .
H(18) H 0.1857 0.6765 0.6434 0.040 Uiso 1.00 1 c R . .
H(19) H 0.1232 0.9679 0.4460 0.056 Uiso 1.00 1 c R . .
H(20) H 0.2413 0.8447 0.4016 0.068 Uiso 1.00 1 c R . .
H(21) H 0.2887 0.6909 0.8109 0.089 Uiso 1.00 1 c R . .
H(22) H 0.2538 0.8042 0.7450 0.053 Uiso 1.00 1 c R . .
H(23) H 0.0673 0.8064 0.8629 0.053 Uiso 1.00 1 c R . .
H(24) H 0.1015 0.8115 0.9490 0.055 Uiso 1.00 1 c R . .
H(25) H 0.1527 0.6015 0.9592 0.072 Uiso 1.00 1 c R . .
H(26) H 0.1109 0.6020 0.8752 0.046 Uiso 1.00 1 c R . .
H(27) H 0.1013 0.7924 1.1353 0.077 Uiso 1.00 1 c R . .
H(28) H 0.2286 0.6638 1.1169 0.120 Uiso 1.00 1 c R . .
H(29) H -0.0851 0.5730 0.9365 0.065 Uiso 1.00 1 c R . .
H(30) H -0.1313 0.6974 0.9861 0.089 Uiso 1.00 1 c R . .
H(31) H -0.1636 0.7730 0.8294 0.053 Uiso 1.00 1 c R . .
H(32) H -0.2738 0.7664 0.8321 0.049 Uiso 1.00 1 c R . .
H(33) H -0.1631 0.5874 0.7259 0.076 Uiso 1.00 1 c R . .
H(34) H -0.0586 0.6039 0.7145 0.052 Uiso 1.00 1 c R . .
H(35) H -0.4667 0.7414 0.8180 0.243 Uiso 1.00 1 c R . .
H(36) H -0.3989 0.6039 0.7741 0.159 Uiso 1.00 1 c R . .
H(37) H 0.3345 0.4097 0.6019 0.052 Uiso 1.00 1 c R . .
H(38) H 0.3782 0.4247 0.5072 0.051 Uiso 1.00 1 c R . .
H(39) H 0.1952 0.6025 0.5089 0.041 Uiso 1.00 1 c R . .
H(40) H 0.1407 0.5815 0.5945 0.039 Uiso 1.00 1 c R . .
H(41) H 0.4302 0.4534 0.3277 0.091 Uiso 1.00 1 c R . .
H(42) H 0.3648 0.5959 0.3407 0.070 Uiso 1.00 1 c R . .
H(43) H 0.3464 0.6156 0.6325 0.063 Uiso 1.00 1 c R . .
H(44) H 0.4452 0.5116 0.6772 0.065 Uiso 1.00 1 c R . .
H(45) H 0.3064 0.3530 0.8017 0.055 Uiso 1.00 1 c R . .
H(46) H 0.3707 0.3393 0.8699 0.069 Uiso 1.00 1 c R . .
H(47) H 0.3156 0.5503 0.8774 0.045 Uiso 1.00 1 c R . .
H(48) H 0.2453 0.5624 0.8110 0.053 Uiso 1.00 1 c R . .
H(49) H 0.5376 0.3395 0.9703 0.088 Uiso 1.00 1 c R . .
H(50) H 0.4489 0.4619 1.0286 0.086 Uiso 1.00 1 c R . .
H(51) H 0.1216 0.4698 0.9606 0.065 Uiso 1.00 1 c R . .
H(52) H 0.1451 0.3353 0.9315 0.068 Uiso 1.00 1 c R . .
H(53) H 0.1295 0.3329 0.6890 0.057 Uiso 1.00 1 c R . .
H(54) H 0.0435 0.2918 0.7085 0.050 Uiso 1.00 1 c R . .
H(55) H -0.0922 0.4694 0.8122 0.065 Uiso 1.00 1 c R . .
H(56) H -0.0065 0.5072 0.8002 0.054 Uiso 1.00 1 c R . .
H(57) H -0.1335 0.2324 0.7491 0.057 Uiso 1.00 1 c R . .
H(58) H -0.2478 0.3663 0.7661 0.070 Uiso 1.00 1 c R . .
H(59) H -0.0335 0.4861 0.5996 0.077 Uiso 1.00 1 c R . .
H(60) H 0.0847 0.4276 0.5171 0.074 Uiso 1.00 1 c R . .
H(61) H 0.4859 0.2276 0.4092 0.056 Uiso 1.00 1 c R . .
H(62) H 0.3631 0.3145 0.4359 0.052 Uiso 1.00 1 c R . .
H(63) H 0.6444 0.2614 0.5725 0.121 Uiso 1.00 1 c R . .
H(64) H 0.5260 0.3682 0.5748 0.086 Uiso 1.00 1 c R . .
H(65) H 0.5891 0.1678 0.8156 0.082 Uiso 1.00 1 c R . .
H(66) H 0.5251 0.2894 0.7947 0.060 Uiso 1.00 1 c R . .
H(67) H 0.3871 0.0715 0.8823 0.091 Uiso 1.00 1 c R . .
H(68) H 0.3387 0.1997 0.8975 0.075 Uiso 1.00 1 c R . .
H(69) H 0.1718 0.0718 0.7098 0.068 Uiso 1.00 1 c R . .
H(70) H 0.1289 0.1769 0.7682 0.069 Uiso 1.00 1 c R . .
H(71) H 0.2335 0.1523 0.4753 0.063 Uiso 1.00 1 c R . .
H(72) H 0.1448 0.2373 0.5479 0.072 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ag Ag 0.131 4.282
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.073 0.053
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, 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_publ_flag
N(1) Ag(1) N(7) 171.9(5) yes
N(3) Ag(2) N(9) 174.3(5) yes
N(5) Ag(3) N(11) 174.3(5) yes
N(8) Ag(4) N(13) 170.0(6) yes
N(10) Ag(5) N(15) 171.7(9) yes
N(12) Ag(6) N(17) 170.2(8) yes
N(18) Ag(7) N(19) 177.0(5) yes
N(14) Ag(8) N(21) 174.3(7) yes
N(16) Ag(9) N(23) 174.2(5) yes
C(7) S(1) C(8) 91.7(10) yes
C(10) S(2) C(11) 91.4(8) yes
C(13) S(3) C(14) 88.6(8) yes
C(16) S(4) C(17) 89.3(13) yes
C(19) S(5) C(20) 88.9(10) yes
C(22) S(6) C(23) 87.2(11) yes
C(115) S(7) C(116) 89.7(8) yes
C(118) S(8) C(119) 92.0(11) yes
C(121) S(9) C(122) 91.9(10) yes
C(124) S(10) C(125) 90.9(11) yes
C(127) S(11) C(128) 91.2(10) yes
C(130) S(12) C(131) 91.1(10) yes
O(13) S(13) O(14) 117.0(8) yes
O(13) S(13) O(15) 112.3(8) yes
O(13) S(13) C(133) 103.4(11) yes
O(14) S(13) O(15) 116.2(9) yes
O(14) S(13) C(133) 101.8(11) yes
O(15) S(13) C(133) 103.4(9) yes
O(16) S(14) O(17) 114.7(10) yes
O(16) S(14) O(18) 117.4(8) yes
O(16) S(14) C(134) 103.6(10) yes
O(17) S(14) O(18) 114.8(8) yes
O(17) S(14) C(134) 99.7(8) yes
O(18) S(14) C(134) 103.4(11) yes
O(19) S(15) O(20) 116.6(8) yes
O(19) S(15) O(21) 113.7(11) yes
O(19) S(15) C(135) 100.9(12) yes
O(20) S(15) O(21) 114.3(8) yes
O(20) S(15) C(135) 100.1(17) yes
O(21) S(15) C(135) 109.0(13) yes
O(22) S(16) O(23) 114.2(7) yes
O(22) S(16) O(24) 114.9(8) yes
O(22) S(16) C(136) 103.6(9) yes
O(23) S(16) O(24) 114.7(7) yes
O(23) S(16) C(136) 102.8(10) yes
O(24) S(16) C(136) 104.5(8) yes
O(25) S(17) O(26) 115.1(10) yes
O(25) S(17) O(27) 114.8(9) yes
O(25) S(17) C(137) 101.5(10) yes
O(26) S(17) O(27) 115.3(10) yes
O(26) S(17) C(137) 103.6(10) yes
O(27) S(17) C(137) 103.9(13) yes
O(28) S(18) O(29) 115.1 yes
O(28) S(18) O(30) 115.3 yes
O(28) S(18) C(138) 102.7 yes
O(29) S(18) O(30) 114.9 yes
O(29) S(18) C(138) 103.0 yes
O(30) S(18) C(138) 103.4 yes
O(31) S(19) O(32) 115.3 yes
O(31) S(19) O(33) 114.9 yes
O(31) S(19) C(139) 103.4 yes
O(32) S(19) O(33) 115.1 yes
O(32) S(19) C(139) 102.7 yes
O(33) S(19) C(139) 103.0 yes
O(34) S(20) O(35) 115.0 yes
O(34) S(20) O(36) 115.3 yes
O(34) S(20) C(140) 102.7 yes
O(35) S(20) O(36) 114.9 yes
O(35) S(20) C(140) 103.0 yes
O(36) S(20) C(140) 103.4 yes
O(37) S(21) O(38) 114.9 yes
O(37) S(21) O(39) 115.1 yes
O(37) S(21) C(141) 103.0 yes
O(38) S(21) O(39) 115.3 yes
O(38) S(21) C(141) 103.4 yes
O(39) S(21) C(141) 102.7 yes
O(137) S(121) O(138) 114.9 yes
O(137) S(121) O(139) 115.0 yes
O(137) S(121) C(241) 103.0 yes
O(138) S(121) O(139) 115.3 yes
O(138) S(121) C(241) 103.4 yes
O(139) S(121) C(241) 102.7 yes
C(31) O(1) C(32) 104.0(13) yes
C(40) O(2) C(41) 106.9(11) yes
C(43) O(3) C(44) 105.9(16) yes
C(52) O(4) C(53) 109.4(13) yes
C(55) O(5) C(56) 104.7(12) yes
C(64) O(6) C(65) 103.0(18) yes
C(79) O(7) C(80) 107.3(13) yes
C(82) O(8) C(83) 103.9(13) yes
C(91) O(9) C(92) 103.1(15) yes
C(94) O(10) C(95) 106.1(12) yes
C(103) O(11) C(104) 106.6(15) yes
C(106) O(12) C(107) 106.7(13) yes
Ag(1) N(1) C(7) 131.1(16) yes
Ag(1) N(1) C(9) 118.8(12) yes
C(7) N(1) C(9) 110.1(14) yes
C(10) N(2) C(12) 114.4(14) yes
Ag(2) N(3) C(13) 127.5(11) yes
Ag(2) N(3) C(15) 118.4(12) yes
C(13) N(3) C(15) 114.0(13) yes
C(16) N(4) C(18) 111.1(19) yes
Ag(3) N(5) C(19) 125.8(15) yes
Ag(3) N(5) C(21) 120.1(11) yes
C(19) N(5) C(21) 114.0(17) yes
C(22) N(6) C(24) 111.1(17) yes
Ag(1) N(7) C(31) 132.2(14) yes
Ag(1) N(7) C(33) 124.4(12) yes
C(31) N(7) C(33) 103.3(14) yes
Ag(4) N(8) C(40) 125.5(14) yes
Ag(4) N(8) C(42) 125.4(9) yes
C(40) N(8) C(42) 107.5(13) yes
Ag(2) N(9) C(43) 127.9(17) yes
Ag(2) N(9) C(45) 121.9(11) yes
C(43) N(9) C(45) 110.1(16) yes
Ag(5) N(10) C(52) 131.4(12) yes
Ag(5) N(10) C(54) 120.5(13) yes
C(52) N(10) C(54) 106.7(14) yes
Ag(3) N(11) C(55) 130.1(15) yes
Ag(3) N(11) C(57) 123.8(11) yes
C(55) N(11) C(57) 105.3(16) yes
Ag(6) N(12) C(64) 129.4(19) yes
Ag(6) N(12) C(66) 118.6(15) yes
C(64) N(12) C(66) 112.0(17) yes
Ag(4) N(13) C(79) 132.6(11) yes
Ag(4) N(13) C(81) 120.1(12) yes
C(79) N(13) C(81) 107.1(13) yes
Ag(8) N(14) C(82) 128.8(16) yes
Ag(8) N(14) C(84) 123.6(13) yes
C(82) N(14) C(84) 107.6(15) yes
Ag(5) N(15) C(91) 132.9(19) yes
Ag(5) N(15) C(93) 122.2(12) yes
C(91) N(15) C(93) 103.2(17) yes
Ag(9) N(16) C(94) 126.3(11) yes
Ag(9) N(16) C(96) 125.2(11) yes
C(94) N(16) C(96) 108.4(13) yes
Ag(6) N(17) C(103) 134.5(18) yes
Ag(6) N(17) C(105) 115.3(11) yes
C(103) N(17) C(105) 110.2(16) yes
Ag(7) N(18) C(106) 130.4(16) yes
Ag(7) N(18) C(108) 121.4(10) yes
C(106) N(18) C(108) 107.3(15) yes
Ag(7) N(19) C(115) 128.0(10) yes
Ag(7) N(19) C(117) 119.7(10) yes
C(115) N(19) C(117) 112.4(13) yes
C(118) N(20) C(120) 108.7(17) yes
Ag(8) N(21) C(121) 129.5(13) yes
Ag(8) N(21) C(123) 117.3(13) yes
C(121) N(21) C(123) 112.9(15) yes
C(124) N(22) C(126) 109.5(16) yes
Ag(9) N(23) C(127) 130.8(17) yes
Ag(9) N(23) C(129) 120.5(10) yes
C(127) N(23) C(129) 108.3(16) yes
C(130) N(24) C(132) 112.3(14) yes
C(2) C(1) C(6) 117(2) yes
C(2) C(1) C(7) 121.7(18) yes
C(6) C(1) C(7) 121.5(17) yes
C(1) C(2) C(3) 120.8(19) yes
C(1) C(2) C(10) 117(2) yes
C(3) C(2) C(10) 122.6(19) yes
C(2) C(3) C(4) 118.6(19) yes
C(2) C(3) C(13) 117.4(19) yes
C(4) C(3) C(13) 124(2) yes
C(3) C(4) C(5) 122(2) yes
C(3) C(4) C(16) 115.7(17) yes
C(5) C(4) C(16) 122.8(19) yes
C(4) C(5) C(6) 123(2) yes
C(4) C(5) C(19) 121(2) yes
C(6) C(5) C(19) 115.1(19) yes
C(1) C(6) C(5) 118.5(18) yes
C(1) C(6) C(22) 114(2) yes
C(5) C(6) C(22) 127.1(19) yes
S(1) C(7) N(1) 113.8(17) yes
S(1) C(7) C(1) 122.2(13) yes
N(1) C(7) C(1) 124.0(15) yes
S(1) C(8) C(9) 108.1(19) yes
N(1) C(9) C(8) 116(2) yes
S(2) C(10) N(2) 111.8(15) yes
S(2) C(10) C(2) 126.5(11) yes
N(2) C(10) C(2) 121.6(15) yes
S(2) C(11) C(12) 107.9(15) yes
N(2) C(12) C(11) 114.6(15) yes
S(3) C(13) N(3) 110.8(13) yes
S(3) C(13) C(3) 121.2(12) yes
N(3) C(13) C(3) 127.6(14) yes
S(3) C(14) C(15) 113.6(16) yes
N(3) C(15) C(14) 112.9(17) yes
S(4) C(16) N(4) 113(2) yes
S(4) C(16) C(4) 127.8(14) yes
N(4) C(16) C(4) 120(2) yes
S(4) C(17) C(18) 114(2) yes
N(4) C(18) C(17) 113(2) yes
S(5) C(19) N(5) 112.3(16) yes
S(5) C(19) C(5) 117.6(13) yes
N(5) C(19) C(5) 130.1(19) yes
S(5) C(20) C(21) 112.6(16) yes
N(5) C(21) C(20) 112.3(16) yes
S(6) C(22) N(6) 112.6(15) yes
S(6) C(22) C(6) 121.8(15) yes
N(6) C(22) C(6) 125.1(15) yes
S(6) C(23) C(24) 112(2) yes
N(6) C(24) C(23) 117(2) yes
C(26) C(25) C(30) 120(2) yes
C(26) C(25) C(31) 118.7(18) yes
C(30) C(25) C(31) 121(2) yes
C(25) C(26) C(27) 117.5(18) yes
C(25) C(26) C(34) 118.1(19) yes
C(27) C(26) C(34) 124(2) yes
C(26) C(27) C(28) 121(2) yes
C(26) C(27) C(43) 118.7(18) yes
C(28) C(27) C(43) 120.3(19) yes
C(27) C(28) C(29) 121.7(19) yes
C(27) C(28) C(46) 120.0(19) yes
C(29) C(28) C(46) 118.3(15) yes
C(28) C(29) C(30) 120.1(18) yes
C(28) C(29) C(55) 123.6(19) yes
C(30) C(29) C(55) 116(2) yes
C(25) C(30) C(29) 119(2) yes
C(25) C(30) C(58) 121.3(19) yes
C(29) C(30) C(58) 119.3(17) yes
O(1) C(31) N(7) 122.2(19) yes
O(1) C(31) C(25) 113.0(17) yes
N(7) C(31) C(25) 124.6(15) yes
O(1) C(32) C(33) 103.1(13) yes
N(7) C(33) C(32) 105.7(16) yes
C(26) C(34) C(35) 120.2(16) yes
C(26) C(34) C(39) 122.0(14) yes
C(35) C(34) C(39) 117.7(15) yes
C(34) C(35) C(36) 123.0(17) yes
C(35) C(36) C(37) 116.8(15) yes
C(36) C(37) C(38) 122.3(17) yes
C(36) C(37) C(40) 119.7(15) yes
C(38) C(37) C(40) 118.0(15) yes
C(37) C(38) C(39) 117.9(15) yes
C(34) C(39) C(38) 122.1(14) yes
O(2) C(40) N(8) 117.3(17) yes
O(2) C(40) C(37) 113.6(13) yes
N(8) C(40) C(37) 129.0(16) yes
O(2) C(41) C(42) 103.7(12) yes
N(8) C(42) C(41) 103.8(14) yes
O(3) C(43) N(9) 116(2) yes
O(3) C(43) C(27) 113.6(17) yes
N(9) C(43) C(27) 130.1(18) yes
O(3) C(44) C(45) 102.9(17) yes
N(9) C(45) C(44) 100.8(17) yes
C(28) C(46) C(47) 117.3(14) yes
C(28) C(46) C(51) 120.7(17) yes
C(47) C(46) C(51) 122.0(17) yes
C(46) C(47) C(48) 120.4(15) yes
C(47) C(48) C(49) 117.8(18) yes
C(48) C(49) C(50) 122.1(18) yes
C(48) C(49) C(52) 120.2(18) yes
C(50) C(49) C(52) 117.7(16) yes
C(49) C(50) C(51) 117.8(16) yes
C(46) C(51) C(50) 119.7(18) yes
O(4) C(52) N(10) 117.5(16) yes
O(4) C(52) C(49) 114.4(14) yes
N(10) C(52) C(49) 128.1(15) yes
O(4) C(53) C(54) 101.5(14) yes
N(10) C(54) C(53) 103.7(18) yes
O(5) C(55) N(11) 119.0(17) yes
O(5) C(55) C(29) 116.1(13) yes
N(11) C(55) C(29) 124.8(18) yes
O(5) C(56) C(57) 104.3(16) yes
N(11) C(57) C(56) 106.4(15) yes
C(30) C(58) C(59) 117.7(19) yes
C(30) C(58) C(63) 118.9(15) yes
C(59) C(58) C(63) 123(2) yes
C(58) C(59) C(60) 118.3(19) yes
C(59) C(60) C(61) 117.9(15) yes
C(60) C(61) C(62) 122(2) yes
C(60) C(61) C(64) 117.7(16) yes
C(62) C(61) C(64) 119(2) yes
C(61) C(62) C(63) 119(2) yes
C(58) C(63) C(62) 118.8(15) yes
O(6) C(64) N(12) 116(2) yes
O(6) C(64) C(61) 110.5(19) yes
N(12) C(64) C(61) 133.0(18) yes
O(6) C(65) C(66) 103.3(18) yes
N(12) C(66) C(65) 102(2) yes
C(68) C(67) C(72) 115.1(18) yes
C(68) C(67) C(73) 117(2) yes
C(72) C(67) C(73) 128(2) yes
C(67) C(68) C(69) 123(2) yes
C(67) C(68) C(82) 117.6(17) yes
C(69) C(68) C(82) 120(2) yes
C(68) C(69) C(70) 116(2) yes
C(68) C(69) C(85) 122(2) yes
C(70) C(69) C(85) 122.0(16) yes
C(69) C(70) C(71) 122.2(17) yes
C(69) C(70) C(94) 112.7(18) yes
C(71) C(70) C(94) 125(2) yes
C(70) C(71) C(72) 116(2) yes
C(70) C(71) C(97) 117.6(15) yes
C(72) C(71) C(97) 126.0(19) yes
C(67) C(72) C(71) 128(2) yes
C(67) C(72) C(106) 113.9(17) yes
C(71) C(72) C(106) 118(2) yes
C(67) C(73) C(74) 115.9(14) yes
C(67) C(73) C(78) 122.9(14) yes
C(74) C(73) C(78) 121.3(15) yes
C(73) C(74) C(75) 116.0(14) yes
C(74) C(75) C(76) 122.2(14) yes
C(75) C(76) C(77) 118.2(15) yes
C(75) C(76) C(79) 118.1(15) yes
C(77) C(76) C(79) 123.7(15) yes
C(76) C(77) C(78) 123.2(14) yes
C(73) C(78) C(77) 118.8(14) yes
O(7) C(79) N(13) 117.0(15) yes
O(7) C(79) C(76) 115.0(15) yes
N(13) C(79) C(76) 128.0(14) yes
O(7) C(80) C(81) 102.8(12) yes
N(13) C(81) C(80) 105.7(16) yes
O(8) C(82) N(14) 117(2) yes
O(8) C(82) C(68) 114.8(15) yes
N(14) C(82) C(68) 128.1(16) yes
O(8) C(83) C(84) 103.6(15) yes
N(14) C(84) C(83) 105.2(18) yes
C(69) C(85) C(86) 115.2(18) yes
C(69) C(85) C(90) 121.6(15) yes
C(86) C(85) C(90) 123.0(19) yes
C(85) C(86) C(87) 118(2) yes
C(86) C(87) C(88) 124.2(16) yes
C(87) C(88) C(89) 114.2(18) yes
C(87) C(88) C(91) 123.7(17) yes
C(89) C(88) C(91) 122(2) yes
C(88) C(89) C(90) 121.0(18) yes
C(85) C(90) C(89) 119.8(15) yes
O(9) C(91) N(15) 122(2) yes
O(9) C(91) C(88) 115.6(19) yes
N(15) C(91) C(88) 122.4(19) yes
O(9) C(92) C(93) 106.7(16) yes
N(15) C(93) C(92) 104.8(19) yes
O(10) C(94) N(16) 116.7(14) yes
O(10) C(94) C(70) 117.7(15) yes
N(16) C(94) C(70) 125.6(15) yes
O(10) C(95) C(96) 104.9(13) yes
N(16) C(96) C(95) 102.5(13) yes
C(71) C(97) C(98) 116.9(15) yes
C(71) C(97) C(102) 124.5(17) yes
C(98) C(97) C(102) 118(2) yes
C(97) C(98) C(99) 119.2(15) yes
C(98) C(99) C(100) 119.7(17) yes
C(99) C(100) C(101) 120(2) yes
C(99) C(100) C(103) 117.0(17) yes
C(101) C(100) C(103) 122.8(16) yes
C(100) C(101) C(102) 120.9(17) yes
C(97) C(102) C(101) 121.2(18) yes
O(11) C(103) N(17) 117(2) yes
O(11) C(103) C(100) 117.4(17) yes
N(17) C(103) C(100) 125.6(17) yes
O(11) C(104) C(105) 105.8(17) yes
N(17) C(105) C(104) 100.6(17) yes
O(12) C(106) N(18) 115(2) yes
O(12) C(106) C(72) 116.1(14) yes
N(18) C(106) C(72) 128.5(17) yes
O(12) C(107) C(108) 104.0(19) yes
N(18) C(108) C(107) 102.3(16) yes
C(110) C(109) C(114) 122.6(17) yes
C(110) C(109) C(115) 118(2) yes
C(114) C(109) C(115) 119(2) yes
C(109) C(110) C(111) 118(2) yes
C(109) C(110) C(118) 118.1(19) yes
C(111) C(110) C(118) 124(2) yes
C(110) C(111) C(112) 121(2) yes
C(110) C(111) C(121) 120(2) yes
C(112) C(111) C(121) 118.5(19) yes
C(111) C(112) C(113) 122.5(19) yes
C(111) C(112) C(124) 118(2) yes
C(113) C(112) C(124) 119(2) yes
C(112) C(113) C(114) 115(2) yes
C(112) C(113) C(127) 122(2) yes
C(114) C(113) C(127) 122(2) yes
C(109) C(114) C(113) 120(2) yes
C(109) C(114) C(130) 121.9(18) yes
C(113) C(114) C(130) 118(2) yes
S(7) C(115) N(19) 111.7(13) yes
S(7) C(115) C(109) 122.8(12) yes
N(19) C(115) C(109) 125.3(14) yes
S(7) C(116) C(117) 114.0(13) yes
N(19) C(117) C(116) 112.1(15) yes
S(8) C(118) N(20) 115.1(19) yes
S(8) C(118) C(110) 122.8(14) yes
N(20) C(118) C(110) 122.0(17) yes
S(8) C(119) C(120) 108(2) yes
N(20) C(120) C(119) 117(2) yes
S(9) C(121) N(21) 110.2(16) yes
S(9) C(121) C(111) 124.7(14) yes
N(21) C(121) C(111) 124.7(15) yes
S(9) C(122) C(123) 107.5(18) yes
N(21) C(123) C(122) 117(2) yes
S(10) C(124) N(22) 114.6(15) yes
S(10) C(124) C(112) 126.5(13) yes
N(22) C(124) C(112) 118.1(16) yes
S(10) C(125) C(126) 111.0(15) yes
N(22) C(126) C(125) 113.9(17) yes
S(11) C(127) N(23) 113.2(18) yes
S(11) C(127) C(113) 123.9(13) yes
N(23) C(127) C(113) 122.8(19) yes
S(11) C(128) C(129) 110(2) yes
N(23) C(129) C(128) 117.1(18) yes
S(12) C(130) N(24) 111.7(17) yes
S(12) C(130) C(114) 125.3(14) yes
N(24) C(130) C(114) 123.0(15) yes
S(12) C(131) C(132) 110.7(18) yes
N(24) C(132) C(131) 114(2) yes
S(13) C(133) F(1) 110.0(16) yes
S(13) C(133) F(2) 110.9(17) yes
S(13) C(133) F(3) 110.6(18) yes
F(1) C(133) F(2) 108(2) yes
F(1) C(133) F(3) 108(2) yes
F(2) C(133) F(3) 109.9(19) yes
S(14) C(134) F(4) 114(2) yes
S(14) C(134) F(5) 112.8(13) yes
S(14) C(134) F(6) 110.4(15) yes
F(4) C(134) F(5) 105.9(18) yes
F(4) C(134) F(6) 106.4(15) yes
F(5) C(134) F(6) 107(2) yes
S(15) C(135) F(7) 121(2) yes
S(15) C(135) F(8) 104.4(18) yes
S(15) C(135) F(9) 106(3) yes
F(7) C(135) F(8) 112(4) yes
F(7) C(135) F(9) 113(2) yes
F(8) C(135) F(9) 98(2) yes
S(16) C(136) F(10) 110.9(15) yes
S(16) C(136) F(11) 112.2(15) yes
S(16) C(136) F(12) 111.0(16) yes
F(10) C(136) F(11) 108.0(18) yes
F(10) C(136) F(12) 109.0(17) yes
F(11) C(136) F(12) 105.5(16) yes
S(17) C(137) F(13) 111(2) yes
S(17) C(137) F(14) 106.7(16) yes
S(17) C(137) F(15) 112.5(15) yes
F(13) C(137) F(14) 106.2(16) yes
F(13) C(137) F(15) 114(2) yes
F(14) C(137) F(15) 106(2) yes
S(18) C(138) F(16) 114.3 yes
S(18) C(138) F(17) 113.5 yes
S(18) C(138) F(18) 112.2 yes
F(16) C(138) F(17) 105.2 yes
F(16) C(138) F(18) 105.4 yes
F(17) C(138) F(18) 105.3 yes
S(19) C(139) F(19) 112.2 yes
S(19) C(139) F(20) 114.4 yes
S(19) C(139) F(21) 113.5 yes
F(19) C(139) F(20) 105.4 yes
F(19) C(139) F(21) 105.3 yes
F(20) C(139) F(21) 105.3 yes
S(20) C(140) F(22) 114.4 yes
S(20) C(140) F(23) 113.5 yes
S(20) C(140) F(24) 112.2 yes
F(22) C(140) F(23) 105.3 yes
F(22) C(140) F(24) 105.5 yes
F(23) C(140) F(24) 105.2 yes
S(21) C(141) F(25) 114.3 yes
S(21) C(141) F(26) 112.2 yes
S(21) C(141) F(27) 113.5 yes
F(25) C(141) F(26) 105.5 yes
F(25) C(141) F(27) 105.3 yes
F(26) C(141) F(27) 105.3 yes
S(121) C(241) F(125) 114.3 yes
S(121) C(241) F(126) 113.5 yes
S(121) C(241) F(127) 112.2 yes
F(125) C(241) F(126) 105.3 yes
F(125) C(241) F(127) 105.5 yes
F(126) C(241) F(127) 105.3 yes
S(1) C(8) H(1) 125.9 no
C(9) C(8) H(1) 125.9 no
N(1) C(9) H(2) 121.9 no
C(8) C(9) H(2) 121.8 no
S(2) C(11) H(3) 126.0 no
C(12) C(11) H(3) 126.1 no
N(2) C(12) H(4) 122.7 no
C(11) C(12) H(4) 122.7 no
S(3) C(14) H(5) 123.2 no
C(15) C(14) H(5) 123.2 no
N(3) C(15) H(6) 123.5 no
C(14) C(15) H(6) 123.5 no
S(4) C(17) H(7) 123.0 no
C(18) C(17) H(7) 123.0 no
N(4) C(18) H(8) 123.5 no
C(17) C(18) H(8) 123.5 no
S(5) C(20) H(9) 123.7 no
C(21) C(20) H(9) 123.7 no
N(5) C(21) H(10) 123.9 no
C(20) C(21) H(10) 123.9 no
S(6) C(23) H(11) 123.8 no
C(24) C(23) H(11) 123.8 no
N(6) C(24) H(12) 121.7 no
C(23) C(24) H(12) 121.7 no
O(1) C(32) H(13) 128.4 no
C(33) C(32) H(13) 128.4 no
N(7) C(33) H(14) 127.1 no
C(32) C(33) H(14) 127.1 no
C(34) C(35) H(15) 118.5 no
C(36) C(35) H(15) 118.5 no
C(35) C(36) H(16) 121.6 no
C(37) C(36) H(16) 121.6 no
C(37) C(38) H(17) 121.0 no
C(39) C(38) H(17) 121.0 no
C(34) C(39) H(18) 119.0 no
C(38) C(39) H(18) 119.0 no
O(2) C(41) H(19) 128.1 no
C(42) C(41) H(19) 128.1 no
N(8) C(42) H(20) 128.1 no
C(41) C(42) H(20) 128.1 no
O(3) C(44) H(21) 128.6 no
C(45) C(44) H(21) 128.6 no
N(9) C(45) H(22) 129.6 no
C(44) C(45) H(22) 129.6 no
C(46) C(47) H(23) 119.8 no
C(48) C(47) H(23) 119.8 no
C(47) C(48) H(24) 121.1 no
C(49) C(48) H(24) 121.1 no
C(49) C(50) H(25) 121.1 no
C(51) C(50) H(25) 121.1 no
C(46) C(51) H(26) 120.2 no
C(50) C(51) H(26) 120.2 no
O(4) C(53) H(27) 129.3 no
C(54) C(53) H(27) 129.3 no
N(10) C(54) H(28) 128.2 no
C(53) C(54) H(28) 128.2 no
O(5) C(56) H(29) 127.9 no
C(57) C(56) H(29) 127.9 no
N(11) C(57) H(30) 126.8 no
C(56) C(57) H(30) 126.8 no
C(58) C(59) H(31) 120.8 no
C(60) C(59) H(31) 120.8 no
C(59) C(60) H(32) 121.0 no
C(61) C(60) H(32) 121.0 no
C(61) C(62) H(33) 120.6 no
C(63) C(62) H(33) 120.6 no
C(58) C(63) H(34) 120.6 no
C(62) C(63) H(34) 120.6 no
O(6) C(65) H(35) 128.3 no
C(66) C(65) H(35) 128.3 no
N(12) C(66) H(36) 129.1 no
C(65) C(66) H(36) 129.1 no
C(73) C(74) H(37) 122.0 no
C(75) C(74) H(37) 122.0 no
C(74) C(75) H(38) 118.9 no
C(76) C(75) H(38) 118.9 no
C(76) C(77) H(39) 118.4 no
C(78) C(77) H(39) 118.4 no
C(73) C(78) H(40) 120.6 no
C(77) C(78) H(40) 120.6 no
O(7) C(80) H(41) 128.6 no
C(81) C(80) H(41) 128.6 no
N(13) C(81) H(42) 127.1 no
C(80) C(81) H(42) 127.1 no
O(8) C(83) H(43) 128.2 no
C(84) C(83) H(43) 128.2 no
N(14) C(84) H(44) 127.4 no
C(83) C(84) H(44) 127.4 no
C(85) C(86) H(45) 121.2 no
C(87) C(86) H(45) 121.2 no
C(86) C(87) H(46) 117.9 no
C(88) C(87) H(46) 117.9 no
C(88) C(89) H(47) 119.5 no
C(90) C(89) H(47) 119.5 no
C(85) C(90) H(48) 120.1 no
C(89) C(90) H(48) 120.1 no
O(9) C(92) H(49) 126.6 no
C(93) C(92) H(49) 126.6 no
N(15) C(93) H(50) 127.6 no
C(92) C(93) H(50) 127.6 no
O(10) C(95) H(51) 127.5 no
C(96) C(95) H(51) 127.5 no
N(16) C(96) H(52) 128.8 no
C(95) C(96) H(52) 128.8 no
C(97) C(98) H(53) 120.4 no
C(99) C(98) H(53) 120.4 no
C(98) C(99) H(54) 120.2 no
C(100) C(99) H(54) 120.1 no
C(100) C(101) H(55) 119.6 no
C(102) C(101) H(55) 119.5 no
C(97) C(102) H(56) 119.4 no
C(101) C(102) H(56) 119.4 no
O(11) C(104) H(57) 127.1 no
C(105) C(104) H(57) 127.1 no
N(17) C(105) H(58) 129.7 no
C(104) C(105) H(58) 129.7 no
O(12) C(107) H(59) 128.0 no
C(108) C(107) H(59) 128.0 no
N(18) C(108) H(60) 128.8 no
C(107) C(108) H(60) 128.8 no
S(7) C(116) H(61) 123.0 no
C(117) C(116) H(61) 123.0 no
N(19) C(117) H(62) 123.9 no
C(116) C(117) H(62) 123.9 no
S(8) C(119) H(63) 126.2 no
C(120) C(119) H(63) 126.2 no
N(20) C(120) H(64) 121.7 no
C(119) C(120) H(64) 121.7 no
S(9) C(122) H(65) 126.3 no
C(123) C(122) H(65) 126.3 no
N(21) C(123) H(66) 121.3 no
C(122) C(123) H(66) 121.3 no
S(10) C(125) H(67) 124.5 no
C(126) C(125) H(67) 124.5 no
N(22) C(126) H(68) 123.1 no
C(125) C(126) H(68) 123.1 no
S(11) C(128) H(69) 124.9 no
C(129) C(128) H(69) 124.9 no
N(23) C(129) H(70) 121.4 no
C(128) C(129) H(70) 121.4 no
S(12) C(131) H(71) 124.6 no
C(132) C(131) H(71) 124.6 no
N(24) C(132) H(72) 122.9 no
C(131) C(132) H(72) 122.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag(1) N(1) 2.137(12) yes
Ag(1) N(7) 2.122(13) yes
Ag(2) N(3) 2.135(12) yes
Ag(2) N(9) 2.141(13) yes
Ag(3) N(5) 2.133(16) yes
Ag(3) N(11) 2.133(17) yes
Ag(4) N(8) 2.136(13) yes
Ag(4) N(13) 2.104(13) yes
Ag(5) N(10) 2.068(12) yes
Ag(5) N(15) 2.072(15) yes
Ag(6) N(12) 2.119(14) yes
Ag(6) N(17) 2.118(13) yes
Ag(7) N(18) 2.134(14) yes
Ag(7) N(19) 2.122(12) yes
Ag(8) N(14) 2.134(14) yes
Ag(8) N(21) 2.149(13) yes
Ag(9) N(16) 2.093(14) yes
Ag(9) N(23) 2.113(15) yes
S(1) C(7) 1.742(16) yes
S(1) C(8) 1.69(2) yes
S(2) C(10) 1.735(18) yes
S(2) C(11) 1.751(17) yes
S(3) C(13) 1.775(15) yes
S(3) C(14) 1.71(2) yes
S(4) C(16) 1.69(2) yes
S(4) C(17) 1.67(2) yes
S(5) C(19) 1.77(2) yes
S(5) C(20) 1.673(19) yes
S(6) C(22) 1.761(16) yes
S(6) C(23) 1.68(3) yes
S(7) C(115) 1.737(15) yes
S(7) C(116) 1.717(19) yes
S(8) C(118) 1.78(2) yes
S(8) C(119) 1.68(3) yes
S(9) C(121) 1.755(17) yes
S(9) C(122) 1.71(2) yes
S(10) C(124) 1.682(18) yes
S(10) C(125) 1.69(2) yes
S(11) C(127) 1.72(2) yes
S(11) C(128) 1.65(2) yes
S(12) C(130) 1.728(18) yes
S(12) C(131) 1.76(2) yes
S(13) O(13) 1.469(15) yes
S(13) O(14) 1.452(18) yes
S(13) O(15) 1.437(12) yes
S(13) C(133) 1.86(2) yes
S(14) O(16) 1.416(18) yes
S(14) O(17) 1.447(12) yes
S(14) O(18) 1.455(15) yes
S(14) C(134) 1.79(2) yes
S(15) O(19) 1.444(15) yes
S(15) O(20) 1.458(18) yes
S(15) O(21) 1.418(17) yes
S(15) C(135) 1.82(3) yes
S(16) O(22) 1.442(14) yes
S(16) O(23) 1.430(12) yes
S(16) O(24) 1.433(10) yes
S(16) C(136) 1.81(2) yes
S(17) O(25) 1.461(14) yes
S(17) O(26) 1.440(16) yes
S(17) O(27) 1.489(19) yes
S(17) C(137) 1.83(3) yes
S(18) O(28) 1.439 yes
S(18) O(29) 1.442 yes
S(18) O(30) 1.440 yes
S(18) C(138) 1.783 yes
S(19) O(31) 1.440 yes
S(19) O(32) 1.439 yes
S(19) O(33) 1.441 yes
S(19) C(139) 1.783 yes
S(20) O(34) 1.440 yes
S(20) O(35) 1.442 yes
S(20) O(36) 1.440 yes
S(20) C(140) 1.783 yes
S(21) O(37) 1.442 yes
S(21) O(38) 1.44 yes
S(21) O(39) 1.44 yes
S(21) C(141) 1.78 yes
S(121) O(137) 1.442 yes
S(121) O(138) 1.440 yes
S(121) O(139) 1.439 yes
S(121) C(241) 1.783 yes
F(1) C(133) 1.35(3) yes
F(2) C(133) 1.31(2) yes
F(3) C(133) 1.33(3) yes
F(4) C(134) 1.31(2) yes
F(5) C(134) 1.34(3) yes
F(6) C(134) 1.34(2) yes
F(7) C(135) 1.16(4) yes
F(8) C(135) 1.37(4) yes
F(9) C(135) 1.37(4) yes
F(10) C(136) 1.32(2) yes
F(11) C(136) 1.35(2) yes
F(12) C(136) 1.34(2) yes
F(13) C(137) 1.28(2) yes
F(14) C(137) 1.44(2) yes
F(15) C(137) 1.31(3) yes
F(16) C(138) 1.327 yes
F(17) C(138) 1.328 yes
F(18) C(138) 1.326 yes
F(19) C(139) 1.326 yes
F(20) C(139) 1.325 yes
F(21) C(139) 1.328 yes
F(22) C(140) 1.326 yes
F(23) C(140) 1.328 yes
F(24) C(140) 1.326 yes
F(25) C(141) 1.33 yes
F(26) C(141) 1.33 yes
F(27) C(141) 1.33 yes
F(125) C(241) 1.326 yes
F(126) C(241) 1.328 yes
F(127) C(241) 1.326 yes
O(1) C(31) 1.346(19) yes
O(1) C(32) 1.49(2) yes
O(2) C(40) 1.35(2) yes
O(2) C(41) 1.44(2) yes
O(3) C(43) 1.39(2) yes
O(3) C(44) 1.49(3) yes
O(4) C(52) 1.338(19) yes
O(4) C(53) 1.44(2) yes
O(5) C(55) 1.33(2) yes
O(5) C(56) 1.49(2) yes
O(6) C(64) 1.41(2) yes
O(6) C(65) 1.56(3) yes
O(7) C(79) 1.354(18) yes
O(7) C(80) 1.48(2) yes
O(8) C(82) 1.347(19) yes
O(8) C(83) 1.51(2) yes
O(9) C(91) 1.38(2) yes
O(9) C(92) 1.45(3) yes
O(10) C(94) 1.38(2) yes
O(10) C(95) 1.462(19) yes
O(11) C(103) 1.36(2) yes
O(11) C(104) 1.47(3) yes
O(12) C(106) 1.37(2) yes
O(12) C(107) 1.46(2) yes
O(40) C(142) 1.43(3) yes
O(41) C(143) 1.41(2) yes
O(42) C(144) 1.43(2) yes
O(43) C(145) 1.41(3) yes
O(44) C(146) 1.40(3) yes
O(45) C(147) 1.41(6) yes
O(46) C(148) 1.40(5) yes
N(1) C(7) 1.30(2) yes
N(1) C(9) 1.39(3) yes
N(2) C(10) 1.31(2) yes
N(2) C(12) 1.38(2) yes
N(3) C(13) 1.32(2) yes
N(3) C(15) 1.38(2) yes
N(4) C(16) 1.38(2) yes
N(4) C(18) 1.35(3) yes
N(5) C(19) 1.27(2) yes
N(5) C(21) 1.38(2) yes
N(6) C(22) 1.30(3) yes
N(6) C(24) 1.32(2) yes
N(7) C(31) 1.26(2) yes
N(7) C(33) 1.51(2) yes
N(8) C(40) 1.29(2) yes
N(8) C(42) 1.46(2) yes
N(9) C(43) 1.25(2) yes
N(9) C(45) 1.53(3) yes
N(10) C(52) 1.32(2) yes
N(10) C(54) 1.47(3) yes
N(11) C(55) 1.267(19) yes
N(11) C(57) 1.49(3) yes
N(12) C(64) 1.24(3) yes
N(12) C(66) 1.49(3) yes
N(13) C(79) 1.30(2) yes
N(13) C(81) 1.47(2) yes
N(14) C(82) 1.30(2) yes
N(14) C(84) 1.45(3) yes
N(15) C(91) 1.27(3) yes
N(15) C(93) 1.53(3) yes
N(16) C(94) 1.31(2) yes
N(16) C(96) 1.49(2) yes
N(17) C(103) 1.29(2) yes
N(17) C(105) 1.51(3) yes
N(18) C(106) 1.29(2) yes
N(18) C(108) 1.52(3) yes
N(19) C(115) 1.38(2) yes
N(19) C(117) 1.41(2) yes
N(20) C(118) 1.30(2) yes
N(20) C(120) 1.43(3) yes
N(21) C(121) 1.32(2) yes
N(21) C(123) 1.34(2) yes
N(22) C(124) 1.38(2) yes
N(22) C(126) 1.38(2) yes
N(23) C(127) 1.33(2) yes
N(23) C(129) 1.38(3) yes
N(24) C(130) 1.37(2) yes
N(24) C(132) 1.42(3) yes
C(1) C(2) 1.40(2) yes
C(1) C(6) 1.48(2) yes
C(1) C(7) 1.46(3) yes
C(2) C(3) 1.42(4) yes
C(2) C(10) 1.49(3) yes
C(3) C(4) 1.39(2) yes
C(3) C(13) 1.47(2) yes
C(4) C(5) 1.31(2) yes
C(4) C(16) 1.48(4) yes
C(5) C(6) 1.37(3) yes
C(5) C(19) 1.47(3) yes
C(6) C(22) 1.46(3) yes
C(8) C(9) 1.39(2) yes
C(11) C(12) 1.39(2) yes
C(14) C(15) 1.32(2) yes
C(17) C(18) 1.34(3) yes
C(20) C(21) 1.36(2) yes
C(23) C(24) 1.30(3) yes
C(25) C(26) 1.43(3) yes
C(25) C(30) 1.39(2) yes
C(25) C(31) 1.51(3) yes
C(26) C(27) 1.43(3) yes
C(26) C(34) 1.48(2) yes
C(27) C(28) 1.35(2) yes
C(27) C(43) 1.45(3) yes
C(28) C(29) 1.37(3) yes
C(28) C(46) 1.54(2) yes
C(29) C(30) 1.42(3) yes
C(29) C(55) 1.50(2) yes
C(30) C(58) 1.54(3) yes
C(32) C(33) 1.51(2) yes
C(34) C(35) 1.35(2) yes
C(34) C(39) 1.41(2) yes
C(35) C(36) 1.40(2) yes
C(36) C(37) 1.36(2) yes
C(37) C(38) 1.43(2) yes
C(37) C(40) 1.50(2) yes
C(38) C(39) 1.33(2) yes
C(41) C(42) 1.56(2) yes
C(44) C(45) 1.57(2) yes
C(46) C(47) 1.41(2) yes
C(46) C(51) 1.36(2) yes
C(47) C(48) 1.41(2) yes
C(48) C(49) 1.38(2) yes
C(49) C(50) 1.45(3) yes
C(49) C(52) 1.45(2) yes
C(50) C(51) 1.41(2) yes
C(53) C(54) 1.62(2) yes
C(56) C(57) 1.44(2) yes
C(58) C(59) 1.38(2) yes
C(58) C(63) 1.39(2) yes
C(59) C(60) 1.42(3) yes
C(60) C(61) 1.41(3) yes
C(61) C(62) 1.39(2) yes
C(61) C(64) 1.46(4) yes
C(62) C(63) 1.40(4) yes
C(65) C(66) 1.54(3) yes
C(67) C(68) 1.45(3) yes
C(67) C(72) 1.36(3) yes
C(67) C(73) 1.48(2) yes
C(68) C(69) 1.40(2) yes
C(68) C(82) 1.50(3) yes
C(69) C(70) 1.43(3) yes
C(69) C(85) 1.50(3) yes
C(70) C(71) 1.43(3) yes
C(70) C(94) 1.48(2) yes
C(71) C(72) 1.34(2) yes
C(71) C(97) 1.43(3) yes
C(72) C(106) 1.49(3) yes
C(73) C(74) 1.46(2) yes
C(73) C(78) 1.38(2) yes
C(74) C(75) 1.44(2) yes
C(75) C(76) 1.39(2) yes
C(76) C(77) 1.39(2) yes
C(76) C(79) 1.42(2) yes
C(77) C(78) 1.40(2) yes
C(80) C(81) 1.54(2) yes
C(83) C(84) 1.50(2) yes
C(85) C(86) 1.38(2) yes
C(85) C(90) 1.36(3) yes
C(86) C(87) 1.34(3) yes
C(87) C(88) 1.47(3) yes
C(88) C(89) 1.43(2) yes
C(88) C(91) 1.46(3) yes
C(89) C(90) 1.40(3) yes
C(92) C(93) 1.51(2) yes
C(95) C(96) 1.58(2) yes
C(97) C(98) 1.47(2) yes
C(97) C(102) 1.43(2) yes
C(98) C(99) 1.37(3) yes
C(99) C(100) 1.43(2) yes
C(100) C(101) 1.41(2) yes
C(100) C(103) 1.47(3) yes
C(101) C(102) 1.34(3) yes
C(104) C(105) 1.58(2) yes
C(107) C(108) 1.51(2) yes
C(109) C(110) 1.42(3) yes
C(109) C(114) 1.40(3) yes
C(109) C(115) 1.45(2) yes
C(110) C(111) 1.40(3) yes
C(110) C(118) 1.43(3) yes
C(111) C(112) 1.39(3) yes
C(111) C(121) 1.43(3) yes
C(112) C(113) 1.46(4) yes
C(112) C(124) 1.49(2) yes
C(113) C(114) 1.44(3) yes
C(113) C(127) 1.42(3) yes
C(114) C(130) 1.43(3) yes
C(116) C(117) 1.34(2) yes
C(119) C(120) 1.45(3) yes
C(122) C(123) 1.37(2) yes
C(125) C(126) 1.39(3) yes
C(128) C(129) 1.33(2) yes
C(131) C(132) 1.34(2) yes
C(8) H(1) 0.950 no
C(9) H(2) 0.950 no
C(11) H(3) 0.950 no
C(12) H(4) 0.950 no
C(14) H(5) 0.950 no
C(15) H(6) 0.950 no
C(17) H(7) 0.950 no
C(18) H(8) 0.950 no
C(20) H(9) 0.950 no
C(21) H(10) 0.950 no
C(23) H(11) 0.950 no
C(24) H(12) 0.950 no
C(32) H(13) 0.950 no
C(33) H(14) 0.950 no
C(35) H(15) 0.950 no
C(36) H(16) 0.950 no
C(38) H(17) 0.950 no
C(39) H(18) 0.950 no
C(41) H(19) 0.950 no
C(42) H(20) 0.950 no
C(44) H(21) 0.950 no
C(45) H(22) 0.950 no
C(47) H(23) 0.950 no
C(48) H(24) 0.950 no
C(50) H(25) 0.950 no
C(51) H(26) 0.950 no
C(53) H(27) 0.950 no
C(54) H(28) 0.950 no
C(56) H(29) 0.950 no
C(57) H(30) 0.950 no
C(59) H(31) 0.950 no
C(60) H(32) 0.950 no
C(62) H(33) 0.950 no
C(63) H(34) 0.950 no
C(65) H(35) 0.950 no
C(66) H(36) 0.950 no
C(74) H(37) 0.950 no
C(75) H(38) 0.950 no
C(77) H(39) 0.950 no
C(78) H(40) 0.950 no
C(80) H(41) 0.950 no
C(81) H(42) 0.950 no
C(83) H(43) 0.950 no
C(84) H(44) 0.950 no
C(86) H(45) 0.950 no
C(87) H(46) 0.950 no
C(89) H(47) 0.950 no
C(90) H(48) 0.950 no
C(92) H(49) 0.950 no
C(93) H(50) 0.950 no
C(95) H(51) 0.950 no
C(96) H(52) 0.950 no
C(98) H(53) 0.950 no
C(99) H(54) 0.950 no
C(101) H(55) 0.950 no
C(102) H(56) 0.950 no
C(104) H(57) 0.950 no
C(105) H(58) 0.950 no
C(107) H(59) 0.950 no
C(108) H(60) 0.950 no
C(116) H(61) 0.950 no
C(117) H(62) 0.950 no
C(119) H(63) 0.950 no
C(120) H(64) 0.950 no
C(122) H(65) 0.950 no
C(123) H(66) 0.950 no
C(125) H(67) 0.950 no
C(126) H(68) 0.950 no
C(128) H(69) 0.950 no
C(129) H(70) 0.950 no
C(131) H(71) 0.950 no
C(132) H(72) 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ag(2) O(30) 2.680(9) .
Ag(3) F(4) 3.411(11) .
Ag(3) O(17) 2.847(13) .
Ag(4) S(16) 3.384(5) .
Ag(4) O(22) 3.144(14) .
Ag(4) O(23) 2.761(16) .
Ag(5) S(19) 3.564(9) .
Ag(5) S(20) 3.514(6) .
Ag(5) O(31) 2.991(14) .
Ag(5) O(32) 3.584(12) .
Ag(5) O(34) 2.987(8) .
Ag(5) O(36) 3.021(10) .
Ag(6) F(3) 3.261(10) 56602
Ag(6) O(34) 3.289(8) 56702
Ag(6) O(35) 3.111(8) 56702
Ag(7) O(13) 2.578(11) .
Ag(9) F(6) 3.320(12) 56702
Ag(9) O(18) 2.763(14) 56702
S(1) O(38) 3.29(2) 47702
S(2) O(20) 3.097(15) 46501
S(3) O(22) 3.541(14) 57602
S(4) O(16) 3.579(18) 57702
S(4) O(21) 3.287(18) 46501
S(5) O(21) 3.359(17) 46501
S(6) F(4) 3.341(13) .
S(6) F(8) 3.10(2) 46501
S(6) F(26) 3.109(16) 47702
S(7) F(13) 3.457(18) 64501
S(7) F(15) 3.255(17) 56602
S(7) F(16) 3.299(9) 66602
S(8) O(26) 3.041(18) 64501
S(9) O(26) 3.144(16) 64501
S(9) C(8) 3.599(18) 64501
S(10) F(6) 3.542(13) 56702
S(11) F(14) 3.124(15) 64501
S(11) O(29) 3.326(12) 54501
S(12) F(13) 3.529(17) 64501
S(12) F(15) 3.462(13) 56602
S(12) O(25) 3.197(17) 56602
S(16) N(8) 3.45(2) .
F(1) F(10) 3.267(13) .
F(1) O(7) 3.14(2) .
F(1) N(13) 3.10(2) .
F(1) C(76) 3.43(2) .
F(1) C(79) 2.92(2) .
F(1) C(80) 3.45(3) .
F(1) C(81) 3.43(3) .
F(2) F(10) 2.989(13) .
F(2) F(11) 3.344(12) .
F(2) O(23) 3.472(19) .
F(2) C(107) 3.24(3) 56602
F(3) F(10) 2.877(13) .
F(3) N(17) 3.461(19) 56602
F(3) C(62) 3.50(2) 56602
F(3) C(107) 3.19(2) 56602
F(4) N(5) 3.27(2) .
F(4) C(21) 3.04(2) .
F(4) C(23) 3.10(3) .
F(5) C(23) 3.49(2) .
F(5) C(24) 3.53(2) .
F(5) C(57) 3.52(2) .
F(5) C(96) 3.40(2) 56702
F(5) C(125) 3.57(2) 56702
F(5) C(126) 3.20(2) 56702
F(6) N(23) 3.255(17) 56702
F(6) C(125) 3.22(3) 56702
F(6) C(126) 3.42(3) 56702
F(6) C(129) 3.13(2) 56702
F(7) F(26) 3.48(3) 56702
F(7) F(27) 2.91(3) 56702
F(7) O(9) 3.172(19) .
F(7) C(92) 3.09(2) .
F(7) C(122) 3.48(3) .
F(8) F(19) 3.521(18) 66702
F(8) F(26) 2.78(3) 56702
F(8) F(27) 3.48(3) 56702
F(9) F(19) 3.011(17) 66702
F(9) O(31) 3.464(16) 66702
F(9) C(54) 3.42(4) 66702
F(10) O(11) 3.079(15) 56602
F(10) N(17) 3.386(16) 56602
F(10) C(99) 3.41(2) 56602
F(10) C(100) 3.46(2) 56602
F(10) C(103) 3.06(2) 56602
F(10) C(104) 3.42(2) 56602
F(10) C(133) 3.24(2) .
F(11) O(41) 3.451(15) .
F(11) C(32) 3.32(2) .
F(11) C(132) 3.40(2) 56602
F(12) O(11) 3.143(13) 56602
F(12) O(41) 3.598(14) .
F(12) C(99) 3.48(2) 56602
F(12) C(143) 3.555(18) .
F(13) F(13) 2.83(2) 47602
F(13) F(15) 3.45(2) 47602
F(14) C(112) 3.44(2) 46501
F(14) C(113) 3.071(19) 46501
F(14) C(114) 3.286(19) 46501
F(14) C(127) 3.414(19) 46501
F(15) C(116) 3.34(2) 56602
F(17) O(2) 3.32(2) .
F(17) N(8) 3.36(2) .
F(17) C(40) 3.33(3) .
F(17) C(41) 3.39(2) .
F(17) C(42) 3.28(2) .
F(18) F(126) 3.172(13) 66602
F(18) F(127) 3.584(11) 66602
F(19) F(25) 3.11(3) 65501
F(19) F(26) 3.38(2) 65501
F(19) C(92) 3.59(2) 66702
F(19) C(147) 3.36(3) .
F(20) C(65) 3.36(3) 65501
F(20) C(147) 3.45(3) .
F(21) F(25) 3.45(2) 65501
F(21) C(65) 3.27(4) 65501
F(21) C(66) 3.49(3) 65501
F(21) C(92) 3.35(2) 66702
F(21) C(93) 3.36(2) 66702
F(22) F(25) 3.01(2) 56702
F(22) O(6) 3.18(2) 56702
F(22) N(12) 3.46(2) 56702
F(22) C(60) 3.44(2) 56702
F(22) C(64) 3.13(2) 56702
F(22) C(65) 3.47(4) 56702
F(23) O(37) 3.244(16) 56702
F(23) C(56) 3.51(2) 56702
F(23) C(57) 3.37(3) 56702
F(24) F(25) 2.895(19) 56702
F(24) F(27) 3.557(19) 56702
F(24) O(9) 3.206(17) .
F(24) N(15) 3.38(2) .
F(24) C(91) 3.13(3) .
F(24) C(92) 3.38(2) .
F(24) C(93) 3.52(2) .
F(25) C(140) 3.531(19) 56702
F(27) C(122) 3.34(2) 56702
O(2) O(24) 3.50(2) .
O(4) O(16) 3.333(18) .
O(4) O(17) 3.45(2) .
O(13) N(18) 3.401(18) .
O(13) N(19) 3.366(17) .
O(13) C(75) 3.44(2) .
O(13) C(76) 3.32(2) .
O(13) C(108) 3.48(2) .
O(13) C(117) 3.17(2) .
O(14) C(33) 3.39(2) 56602
O(14) C(107) 3.33(2) 56602
O(14) C(108) 3.59(2) .
O(15) N(12) 3.39(2) 56602
O(15) C(62) 3.56(3) 56602
O(15) C(64) 3.46(2) 56602
O(15) C(142) 3.32(2) 56602
O(16) C(17) 3.16(2) 57702
O(16) C(21) 3.52(2) .
O(16) C(53) 3.48(2) .
O(17) O(44) 3.04(2) .
O(17) N(11) 3.47(2) .
O(17) C(21) 3.60(2) .
O(17) C(49) 3.53(2) .
O(17) C(57) 3.44(3) .
O(18) O(44) 3.495(19) .
O(18) N(16) 3.19(2) 56702
O(18) C(96) 3.23(3) 56702
O(18) C(129) 3.56(2) 56702
O(18) C(146) 3.44(2) .
O(19) O(42) 2.772(19) .
O(19) C(54) 3.38(3) 66702
O(19) C(104) 3.23(2) 65501
O(19) C(105) 3.27(2) 65501
O(19) C(144) 3.32(2) .
O(20) C(1) 3.380(19) 64501
O(20) C(2) 3.167(18) 64501
O(20) C(3) 3.55(2) 64501
O(20) C(10) 3.450(19) 64501
O(20) C(122) 3.31(3) .
O(20) C(144) 3.54(2) .
O(21) C(3) 3.17(2) 64501
O(21) C(4) 2.917(18) 64501
O(21) C(5) 3.16(2) 64501
O(21) C(16) 3.38(2) 64501
O(21) C(53) 3.31(3) 66702
O(22) N(8) 3.25(2) .
O(22) C(14) 3.41(2) 57602
O(22) C(42) 3.46(3) .
O(22) C(104) 3.41(2) 56602
O(22) C(144) 3.59(2) 66602
O(23) N(8) 3.43(2) .
O(23) C(37) 3.51(2) .
O(23) C(40) 3.58(2) .
O(23) C(77) 3.325(19) .
O(24) O(41) 2.778(18) .
O(24) N(8) 3.55(2) .
O(24) C(14) 3.42(2) 57602
O(24) C(36) 3.51(2) .
O(24) C(37) 3.55(2) .
O(24) C(40) 3.26(2) .
O(24) C(143) 3.35(2) .
O(25) O(40) 2.794(19) .
O(25) C(11) 3.37(3) .
O(25) C(131) 3.29(2) 56602
O(25) C(142) 3.39(2) .
O(26) C(110) 3.094(19) 46501
O(26) C(111) 3.088(18) 46501
O(26) C(118) 3.49(2) 46501
O(26) C(121) 3.35(2) 46501
O(27) O(40) 3.433(19) .
O(27) C(9) 3.28(3) .
O(28) C(45) 3.44(2) .
O(29) C(15) 3.41(2) .
O(29) C(128) 3.01(2) 56501
O(29) C(143) 3.13(2) 57602
O(30) N(9) 3.309(18) .
O(30) C(15) 3.542(19) .
O(30) C(37) 3.22(2) .
O(30) C(38) 3.29(2) .
O(30) C(40) 3.59(2) .
O(30) C(45) 3.39(2) .
O(31) N(15) 3.14(2) .
O(31) C(92) 3.17(3) 66702
O(31) C(93) 3.48(2) .
O(31) C(93) 3.34(2) 66702
O(32) O(45) 2.825(19) .
O(32) N(10) 3.59(2) .
O(32) C(49) 3.59(2) .
O(32) C(52) 3.56(2) .
O(32) C(147) 3.50(4) .
O(33) C(89) 3.45(2) .
O(33) C(145) 3.41(2) .
O(34) O(46) 3.01(4) 56702
O(34) N(15) 3.26(2) .
O(34) C(93) 3.33(2) .
O(34) C(148) 3.58(3) 56702
O(35) N(12) 3.51(2) 56702
O(35) C(56) 3.34(2) 56702
O(35) C(61) 3.50(2) 56702
O(35) C(64) 3.57(2) 56702
O(35) C(101) 3.469(17) 56702
O(35) C(146) 3.49(2) .
O(36) C(95) 3.41(2) .
O(36) C(146) 3.07(2) .
O(37) C(125) 3.47(3) 56702
O(37) C(126) 3.18(3) 56702
O(38) O(39) 2.74(2) 47702
O(38) C(8) 3.38(2) 47702
O(38) C(125) 3.35(3) 56702
O(39) O(39) 3.52(2) 47702
O(41) C(131) 3.27(3) 56602
O(41) C(132) 3.42(3) 56602
O(42) C(105) 3.59(3) 65501
O(44) C(96) 3.42(2) 56702
O(45) C(20) 3.45(2) 57702
C(12) C(41) 3.57(3) 57602
C(20) C(20) 3.42(3) 57702
C(20) C(147) 3.50(3) 57702
C(101) C(146) 3.59(3) 56702
C(131) C(143) 3.44(3) 56602
C(132) C(143) 3.57(3) 56602
C(145) C(148) 3.54(5) 65501
S(1) H(65) 3.160 46501
S(2) H(20) 3.461 57602
S(3) H(57) 3.067 56501
S(4) H(27) 2.829 57702
S(8) H(3) 3.330 64501
S(9) H(1) 3.549 64501
S(10) H(1) 3.573 64501
S(13) H(33) 3.476 56602
S(13) H(59) 3.377 56602
S(13) H(60) 3.306 .
S(13) H(62) 3.229 .
S(14) H(10) 3.172 .
S(14) H(52) 3.544 56702
S(14) H(70) 3.276 56702
S(15) H(57) 3.582 65501
S(15) H(65) 3.581 .
S(16) H(5) 3.049 57602
S(17) H(3) 3.413 .
S(18) H(6) 3.259 .
S(18) H(22) 3.288 .
S(18) H(69) 3.364 56501
S(19) H(21) 3.418 .
S(19) H(47) 3.262 .
S(19) H(49) 3.554 66702
S(20) H(29) 3.552 56702
S(21) H(67) 3.452 56702
S(21) H(68) 3.534 56702
F(1) H(39) 3.350 .
F(2) H(13) 3.317 .
F(2) H(39) 3.312 .
F(2) H(59) 2.369 56602
F(2) H(60) 3.339 .
F(3) H(33) 2.580 56602
F(3) H(59) 2.366 56602
F(4) H(10) 2.858 .
F(4) H(11) 3.150 .
F(5) H(11) 3.327 .
F(5) H(12) 3.425 .
F(5) H(30) 2.674 .
F(5) H(52) 2.610 56702
F(5) H(68) 2.941 56702
F(6) H(67) 3.464 56702
F(6) H(70) 2.994 56702
F(7) H(49) 2.542 .
F(7) H(65) 2.772 .
F(7) H(66) 3.315 .
F(8) H(65) 3.520 .
F(9) H(28) 3.404 66702
F(9) H(49) 3.078 .
F(10) H(54) 3.122 56602
F(11) H(13) 2.554 .
F(11) H(72) 2.453 56602
F(12) H(5) 3.069 57602
F(12) H(54) 2.688 56602
F(12) H(72) 3.184 56602
F(15) H(61) 3.373 56602
F(18) H(61) 3.375 66602
F(19) H(49) 2.772 66702
F(20) H(35) 2.542 65501
F(21) H(35) 2.884 65501
F(21) H(36) 3.482 65501
F(21) H(49) 2.974 66702
F(21) H(50) 3.027 66702
F(22) H(32) 3.008 56702
F(23) H(12) 3.273 56702
F(23) H(29) 3.398 56702
F(23) H(30) 3.073 56702
F(24) H(46) 3.219 .
F(25) H(49) 3.532 56702
F(27) H(65) 2.946 56702
O(11) H(27) 3.315 56702
O(13) H(60) 3.082 .
O(13) H(62) 2.490 .
O(14) H(14) 3.186 56602
O(14) H(33) 3.283 56602
O(14) H(59) 2.668 56602
O(14) H(60) 2.691 .
O(15) H(33) 3.063 56602
O(15) H(62) 2.969 .
O(16) H(7) 2.588 57702
O(16) H(10) 2.649 .
O(16) H(27) 3.250 .
O(16) H(70) 2.936 56702
O(17) H(10) 2.921 .
O(17) H(30) 3.114 .
O(17) H(52) 3.503 56702
O(18) H(52) 2.925 56702
O(18) H(70) 2.881 56702
O(19) H(27) 3.494 66702
O(19) H(28) 2.835 66702
O(19) H(57) 2.837 65501
O(19) H(58) 2.950 65501
O(20) H(65) 2.587 .
O(21) H(27) 2.902 66702
O(21) H(57) 3.538 65501
O(22) H(5) 2.799 57602
O(22) H(57) 3.216 56602
O(23) H(13) 2.985 .
O(23) H(39) 2.381 .
O(24) H(5) 2.506 57602
O(24) H(16) 3.246 .
O(25) H(3) 2.887 .
O(25) H(71) 2.820 56602
O(26) H(3) 3.084 .
O(27) H(1) 3.504 .
O(27) H(2) 2.808 .
O(28) H(22) 2.563 .
O(28) H(69) 3.427 56501
O(29) H(6) 2.667 .
O(29) H(69) 2.369 56501
O(30) H(6) 2.863 .
O(30) H(17) 3.493 .
O(30) H(22) 3.038 .
O(31) H(49) 2.624 66702
O(31) H(50) 3.412 .
O(31) H(50) 2.977 66702
O(32) H(21) 2.893 .
O(32) H(47) 3.384 .
O(33) H(21) 2.965 .
O(33) H(47) 2.666 .
O(34) H(50) 3.288 .
O(35) H(29) 2.934 56702
O(35) H(55) 2.549 56702
O(36) H(25) 3.049 .
O(36) H(29) 3.270 56702
O(36) H(51) 2.696 .
O(37) H(67) 3.106 56702
O(37) H(68) 2.484 56702
O(38) H(1) 2.954 47702
O(38) H(67) 2.803 56702
O(40) H(71) 2.876 56602
O(41) H(19) 3.532 57602
O(41) H(71) 2.784 56602
O(41) H(72) 3.031 56602
O(42) H(58) 2.803 65501
O(44) H(29) 3.536 56702
O(44) H(52) 3.144 56702
O(45) H(9) 3.012 57702
O(46) H(28) 3.210 56702
O(46) H(50) 3.546 56702
N(2) H(19) 3.423 57602
N(4) H(9) 3.416 57702
N(17) H(28) 3.425 56702
C(11) H(19) 3.208 57602
C(11) H(20) 3.160 57602
C(12) H(19) 2.838 57602
C(17) H(9) 3.316 57702
C(18) H(9) 2.852 57702
C(20) H(8) 3.521 57702
C(20) H(9) 3.187 57702
C(21) H(9) 3.598 57702
C(23) H(67) 3.374 56702
C(41) H(4) 3.544 57602
C(42) H(3) 3.530 57602
C(56) H(51) 3.528 56702
C(56) H(52) 3.593 56702
C(57) H(52) 2.938 56702
C(95) H(29) 3.438 56702
C(96) H(30) 2.991 56702
C(104) H(27) 3.102 56702
C(104) H(28) 3.345 56702
C(105) H(28) 2.922 56702
C(125) H(1) 3.507 64501
C(125) H(11) 3.223 56702
C(131) H(14) 3.345 56602
C(132) H(14) 3.533 56602
C(133) H(33) 3.503 56602
C(133) H(59) 2.691 56602
C(134) H(10) 3.514 .
C(134) H(52) 3.512 56702
C(135) H(49) 3.265 .
C(135) H(65) 3.285 .
C(136) H(13) 3.543 .
C(136) H(54) 3.381 56602
C(136) H(72) 3.404 56602
C(139) H(35) 3.279 65501
C(139) H(49) 3.197 66702
C(142) H(71) 3.346 56602
C(143) H(5) 3.545 57602
C(143) H(6) 3.448 57602
C(143) H(19) 3.529 57602
C(143) H(71) 3.202 56602
C(143) H(72) 3.410 56602
C(144) H(58) 3.541 65501
C(146) H(29) 2.994 56702
C(146) H(55) 3.222 56702
C(147) H(9) 3.342 57702
C(148) H(28) 3.100 56702
C(148) H(50) 2.892 56702
H(1) H(67) 3.311 46501
H(3) H(19) 3.405 57602
H(3) H(20) 3.098 57602
H(4) H(19) 2.763 57602
H(4) H(71) 3.296 56602
H(7) H(9) 3.545 57702
H(7) H(10) 3.572 57702
H(7) H(69) 3.144 56501
H(7) H(70) 3.350 56501
H(8) H(9) 2.694 57702
H(9) H(9) 3.226 57702
H(9) H(24) 3.375 57702
H(11) H(67) 2.438 56702
H(11) H(68) 3.536 56702
H(14) H(71) 2.766 56602
H(14) H(72) 3.159 56602
H(16) H(19) 3.452 57602
H(27) H(57) 3.017 56702
H(28) H(58) 2.987 56702
H(29) H(51) 2.762 56702
H(29) H(52) 3.499 56702
H(30) H(52) 2.136 56702
H(36) H(41) 3.090 56602
H(50) H(50) 3.357 66702
H(59) H(60) 3.456 56602
