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#$Date: 2016-03-22 12:19:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178945 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/74/4117468.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_4117468
loop_
_publ_author_name
'Sam C. K. Hau'
'Ping-Shing Cheng'
'Thomas C. W. Mak'
_publ_section_title
;
 Enlargement of Globular Silver Alkynide Cluster via Core Transformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2922
_journal_page_last               2925
_journal_paper_doi               10.1021/ja211438q
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C96 H132 Ag14 Br N O3'
_chemical_formula_weight         2938.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.5343(15)
_cell_length_b                   24.5343(15)
_cell_length_c                   13.9815(9)
_cell_measurement_temperature    173(2)
_cell_volume                     7288.4(8)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            80410
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.4461
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+65.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2826
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211438q_si_002_5.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4117468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br1 Br 0.0000 0.0000 0.5000 0.0277(2) Uani 1 6 d S
O1 O 0.0213(9) -0.0190(9) 0.0642(11) 0.157(6) Uiso 0.50 1 d P
N1 N 0.0000 0.0000 0.0000 0.084(4) Uani 1 6 d SU
Ag1 Ag 0.134255(17) 0.095436(17) 0.42675(3) 0.04080(12) Uani 1 1 d .
Ag2 Ag 0.036503(16) 0.122083(16) 0.35576(2) 0.03879(12) Uani 1 1 d .
Ag3 Ag 0.0000 0.0000 0.23718(5) 0.04766(17) Uani 1 3 d S
C1 C 0.0937(2) 0.1012(2) 0.2742(3) 0.0425(10) Uani 1 1 d .
C2 C 0.1274(3) 0.0934(3) 0.2228(5) 0.0663(17) Uani 1 1 d .
C3 C 0.1705(4) 0.0887(4) 0.1515(6) 0.091(2) Uani 1 1 d .
H3A H 0.1520 0.0437 0.1316 0.109 Uiso 1 1 calc R
C4 C 0.2306(4) 0.1089(4) 0.1974(6) 0.091(2) Uani 1 1 d .
H4A H 0.2575 0.1008 0.1537 0.110 Uiso 1 1 calc R
H4B H 0.2236 0.0834 0.2558 0.110 Uiso 1 1 calc R
C5 C 0.2639(3) 0.1751(3) 0.2236(5) 0.0743(18) Uani 1 1 d .
H5A H 0.3061 0.1863 0.2478 0.089 Uiso 1 1 calc R
H5B H 0.2408 0.1817 0.2763 0.089 Uiso 1 1 calc R
C6 C 0.2713(6) 0.2184(5) 0.1425(10) 0.154(5) Uani 1 1 d .
H6A H 0.2845 0.2607 0.1686 0.185 Uiso 1 1 calc R
H6B H 0.3051 0.2222 0.0995 0.185 Uiso 1 1 calc R
C7 C 0.2129(8) 0.1967(8) 0.0860(9) 0.160(7) Uani 1 1 d .
H7A H 0.2235 0.2209 0.0255 0.192 Uiso 1 1 calc R
H7B H 0.1837 0.2058 0.1223 0.192 Uiso 1 1 calc R
C8 C 0.1806(5) 0.1285(7) 0.0633(5) 0.132(5) Uani 1 1 d .
H8A H 0.2061 0.1206 0.0165 0.158 Uiso 1 1 calc R
H8B H 0.1394 0.1158 0.0335 0.158 Uiso 1 1 calc R
C9 C -0.0153(2) 0.1482(2) 0.4415(3) 0.0416(10) Uani 1 1 d .
C10 C -0.0458(2) 0.1643(2) 0.4889(3) 0.0399(10) Uani 1 1 d .
C11 C -0.0822(2) 0.1891(2) 0.5379(3) 0.0421(10) Uani 1 1 d .
H11A H -0.1026 0.1625 0.5956 0.051 Uiso 1 1 calc R
C12 C -0.0389(3) 0.2565(3) 0.5708(5) 0.0634(15) Uani 1 1 d .
H12A H -0.0082 0.2573 0.6175 0.076 Uiso 1 1 calc R
H12B H -0.0152 0.2826 0.5152 0.076 Uiso 1 1 calc R
C13 C -0.0760(4) 0.2841(3) 0.6166(5) 0.082(2) Uani 1 1 d .
H13A H -0.0963 0.2608 0.6760 0.098 Uiso 1 1 calc R
H13B H -0.0470 0.3287 0.6337 0.098 Uiso 1 1 calc R
C14 C -0.1255(4) 0.2801(4) 0.5487(6) 0.090(3) Uani 1 1 d .
H14A H -0.1499 0.2971 0.5803 0.108 Uiso 1 1 calc R
H14B H -0.1048 0.3063 0.4917 0.108 Uiso 1 1 calc R
C15 C -0.1692(3) 0.2139(4) 0.5179(5) 0.082(2) Uani 1 1 d .
H15A H -0.2000 0.2134 0.4716 0.098 Uiso 1 1 calc R
H15B H -0.1928 0.1885 0.5741 0.098 Uiso 1 1 calc R
C16 C -0.1336(3) 0.1848(3) 0.4719(4) 0.0614(15) Uani 1 1 d .
H16A H -0.1145 0.2068 0.4112 0.074 Uiso 1 1 calc R
H16B H -0.1634 0.1400 0.4569 0.074 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 O1 O1 53.3(6) . 3
N1 O1 O1 53.3(6) . 2
O1 O1 O1 60.004(1) 3 2
N1 O1 Ag3 116.9(9) . .
O1 O1 Ag3 73.2(3) 3 .
O1 O1 Ag3 73.2(3) 2 .
O1 N1 O1 180(2) 11 2
O1 N1 O1 73.4(12) 11 12
O1 N1 O1 106.6(12) 2 12
O1 N1 O1 106.6(12) 11 3
O1 N1 O1 73.4(12) 2 3
O1 N1 O1 180(3) 12 3
O1 N1 O1 106.7(12) 11 .
O1 N1 O1 73.3(12) 2 .
O1 N1 O1 106.7(12) 12 .
O1 N1 O1 73.3(12) 3 .
O1 N1 O1 73.4(12) 11 10
O1 N1 O1 106.6(12) 2 10
O1 N1 O1 73.3(12) 12 10
O1 N1 O1 106.7(12) 3 10
O1 N1 O1 179.996(4) . 10
C1 Ag1 C9 124.36(16) . 11_556
C1 Ag1 C9 115.29(17) . 3
C9 Ag1 C9 120.35(8) 11_556 3
C1 Ag1 Ag2 43.78(11) . .
C9 Ag1 Ag2 87.31(11) 11_556 .
C9 Ag1 Ag2 144.40(11) 3 .
C1 Ag1 Ag2 79.41(12) . 3
C9 Ag1 Ag2 147.93(11) 11_556 3
C9 Ag1 Ag2 43.19(11) 3 3
Ag2 Ag1 Ag2 101.424(17) . 3
C1 Ag1 Ag2 150.12(11) . 11_556
C9 Ag1 Ag2 42.51(11) 11_556 11_556
C9 Ag1 Ag2 84.71(11) 3 11_556
Ag2 Ag1 Ag2 107.096(14) . 11_556
Ag2 Ag1 Ag2 105.859(15) 3 11_556
C1 Ag2 C9 176.03(19) . .
C1 Ag2 Ag1 53.32(13) . .
C9 Ag2 Ag1 124.51(13) . .
C1 Ag2 Ag1 130.53(13) . 2
C9 Ag2 Ag1 53.08(13) . 2
Ag1 Ag2 Ag1 117.155(17) . 2
C1 Ag2 Ag1 126.43(13) . 12_556
C9 Ag2 Ag1 51.46(13) . 12_556
Ag1 Ag2 Ag1 73.120(11) . 12_556
Ag1 Ag2 Ag1 72.451(11) 2 12_556
C1 Ag2 Ag3 51.34(13) . .
C9 Ag2 Ag3 132.54(13) . .
Ag1 Ag2 Ag3 80.915(12) . .
Ag1 Ag2 Ag3 80.166(12) 2 .
Ag1 Ag2 Ag3 127.031(17) 12_556 .
C1 Ag3 C1 115.67(7) 2 .
C1 Ag3 C1 115.67(7) 2 3
C1 Ag3 C1 115.67(7) . 3
C1 Ag3 O1 102.1(5) 2 2
C1 Ag3 O1 84.9(4) . 2
C1 Ag3 O1 118.4(4) 3 2
C1 Ag3 O1 84.9(4) 2 3
C1 Ag3 O1 118.4(4) . 3
C1 Ag3 O1 102.1(5) 3 3
O1 Ag3 O1 33.6(6) 2 3
C1 Ag3 O1 118.4(4) 2 .
C1 Ag3 O1 102.1(5) . .
C1 Ag3 O1 84.9(4) 3 .
O1 Ag3 O1 33.6(6) 2 .
O1 Ag3 O1 33.6(6) 3 .
C1 Ag3 Ag2 131.62(10) 2 3
C1 Ag3 Ag2 75.85(11) . 3
C1 Ag3 Ag2 41.02(11) 3 3
O1 Ag3 Ag2 126.1(5) 2 3
O1 Ag3 Ag2 133.2(4) 3 3
O1 Ag3 Ag2 102.7(3) . 3
C1 Ag3 Ag2 41.02(11) 2 2
C1 Ag3 Ag2 131.62(10) . 2
C1 Ag3 Ag2 75.86(11) 3 2
O1 Ag3 Ag2 133.2(4) 2 2
O1 Ag3 Ag2 102.7(3) 3 2
O1 Ag3 Ag2 126.1(5) . 2
Ag2 Ag3 Ag2 94.642(16) 3 2
C1 Ag3 Ag2 75.86(11) 2 .
C1 Ag3 Ag2 41.02(11) . .
C1 Ag3 Ag2 131.62(10) 3 .
O1 Ag3 Ag2 102.7(3) 2 .
O1 Ag3 Ag2 126.1(5) 3 .
O1 Ag3 Ag2 133.2(4) . .
Ag2 Ag3 Ag2 94.642(16) 3 .
Ag2 Ag3 Ag2 94.643(16) 2 .
C2 C1 Ag2 174.6(5) . .
C2 C1 Ag1 100.7(4) . .
Ag2 C1 Ag1 82.89(16) . .
C2 C1 Ag3 94.9(4) . .
Ag2 C1 Ag3 87.64(16) . .
Ag1 C1 Ag3 109.61(17) . .
C1 C2 C3 174.1(7) . .
C4 C3 C2 108.3(7) . .
C4 C3 C8 109.2(7) . .
C2 C3 C8 112.8(7) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C8 C3 H3A 108.8 . .
C3 C4 C5 113.6(7) . .
C3 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
C3 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C4 C5 C6 113.7(8) . .
C4 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
C4 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C7 C6 C5 113.3(8) . .
C7 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
C7 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 C8 113.2(9) . .
C6 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
C7 C8 C3 112.1(8) . .
C7 C8 H8A 109.2 . .
C3 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
C3 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 Ag2 178.0(4) . .
C10 C9 Ag1 95.9(3) . 12_556
Ag2 C9 Ag1 86.03(16) . 12_556
C10 C9 Ag1 96.7(3) . 2
Ag2 C9 Ag1 83.74(16) . 2
Ag1 C9 Ag1 96.19(15) 12_556 2
C9 C10 C11 173.3(5) . .
C10 C11 C12 110.6(4) . .
C10 C11 C16 109.9(4) . .
C12 C11 C16 111.2(5) . .
C10 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
C16 C11 H11A 108.4 . .
C13 C12 C11 111.4(5) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 110.3(6) . .
C14 C13 H13A 109.6 . .
C12 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 111.9(5) . .
C15 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C14 C15 C16 111.3(6) . .
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C15 C16 C11 111.2(5) . .
C15 C16 H16A 109.4 . .
C11 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
C11 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.240(15) .
O1 O1 1.48(3) 3
O1 O1 1.48(3) 2
O1 Ag3 2.565(16) .
N1 O1 1.240(15) 11
N1 O1 1.240(15) 2
N1 O1 1.240(15) 12
N1 O1 1.240(15) 3
N1 O1 1.240(15) 10
Ag1 C1 2.388(5) .
Ag1 C9 2.394(5) 11_556
Ag1 C9 2.416(5) 3
Ag1 Ag2 2.9550(5) .
Ag1 Ag2 3.0040(5) 3
Ag1 Ag2 3.0532(5) 11_556
Ag2 C1 2.061(5) .
Ag2 C9 2.068(5) .
Ag2 Ag1 3.0041(5) 2
Ag2 Ag1 3.0531(5) 12_556
Ag2 Ag3 3.1369(5) .
Ag3 C1 2.452(5) 2
Ag3 C1 2.452(5) .
Ag3 C1 2.452(5) 3
Ag3 O1 2.565(16) 2
Ag3 O1 2.565(16) 3
Ag3 Ag2 3.1368(5) 3
Ag3 Ag2 3.1368(5) 2
C1 C2 1.183(7) .
C2 C3 1.499(9) .
C3 C4 1.451(12) .
C3 C8 1.513(14) .
C3 H3A 1.0000 .
C4 C5 1.452(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.502(13) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.481(18) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.485(17) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.203(7) .
C9 Ag1 2.394(5) 12_556
C9 Ag1 2.416(5) 2
C10 C11 1.478(6) .
C11 C12 1.522(7) .
C11 C16 1.524(7) .
C11 H11A 1.0000 .
C12 C13 1.520(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.504(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.493(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.522(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 O1 N1 O1 -102.9(7) 3 11
O1 O1 N1 O1 180.0 2 11
Ag3 O1 N1 O1 -141.4(3) . 11
O1 O1 N1 O1 77.1(7) 3 2
Ag3 O1 N1 O1 38.6(3) . 2
O1 O1 N1 O1 180.0 3 12
O1 O1 N1 O1 102.9(7) 2 12
Ag3 O1 N1 O1 141.4(3) . 12
O1 O1 N1 O1 -77.1(7) 2 3
Ag3 O1 N1 O1 -38.6(3) . 3
O1 O1 N1 O1 29.3(10) 3 10
O1 O1 N1 O1 -47.8(11) 2 10
Ag3 O1 N1 O1 -9.2(10) . 10
C9 Ag1 Ag2 C1 149.9(2) 11_556 .
C9 Ag1 Ag2 C1 -66.6(3) 3 .
Ag2 Ag1 Ag2 C1 -61.20(16) 3 .
Ag2 Ag1 Ag2 C1 -171.92(16) 11_556 .
C1 Ag1 Ag2 C9 -175.9(2) . .
C9 Ag1 Ag2 C9 -25.97(15) 11_556 .
C9 Ag1 Ag2 C9 117.5(3) 3 .
Ag2 Ag1 Ag2 C9 122.89(15) 3 .
Ag2 Ag1 Ag2 C9 12.17(16) 11_556 .
C1 Ag1 Ag2 Ag1 121.91(16) . 2
C9 Ag1 Ag2 Ag1 -88.15(11) 11_556 2
C9 Ag1 Ag2 Ag1 55.29(19) 3 2
Ag2 Ag1 Ag2 Ag1 60.71(2) 3 2
Ag2 Ag1 Ag2 Ag1 -50.01(2) 11_556 2
C1 Ag1 Ag2 Ag1 -178.73(16) . 12_556
C9 Ag1 Ag2 Ag1 -28.80(11) 11_556 12_556
C9 Ag1 Ag2 Ag1 114.64(19) 3 12_556
Ag2 Ag1 Ag2 Ag1 120.064(12) 3 12_556
Ag2 Ag1 Ag2 Ag1 9.342(17) 11_556 12_556
C1 Ag1 Ag2 Ag3 47.96(16) . .
C9 Ag1 Ag2 Ag3 -162.11(11) 11_556 .
C9 Ag1 Ag2 Ag3 -18.66(19) 3 .
Ag2 Ag1 Ag2 Ag3 -13.241(16) 3 .
Ag2 Ag1 Ag2 Ag3 -123.963(15) 11_556 .
N1 O1 Ag3 C1 36.1(15) . 2
O1 O1 Ag3 C1 4.6(15) 3 2
O1 O1 Ag3 C1 67.5(15) 2 2
N1 O1 Ag3 C1 -92.3(13) . .
O1 O1 Ag3 C1 -123.7(13) 3 .
O1 O1 Ag3 C1 -60.8(13) 2 .
N1 O1 Ag3 C1 152.6(14) . 3
O1 O1 Ag3 C1 121.1(14) 3 3
O1 O1 Ag3 C1 -176.0(14) 2 3
N1 O1 Ag3 O1 -31.49(5) . 2
O1 O1 Ag3 O1 -62.97(10) 3 2
N1 O1 Ag3 O1 31.49(5) . 3
O1 O1 Ag3 O1 62.97(10) 2 3
N1 O1 Ag3 Ag2 -170.3(12) . 3
O1 O1 Ag3 Ag2 158.2(12) 3 3
O1 O1 Ag3 Ag2 -138.8(12) 2 3
N1 O1 Ag3 Ag2 84.2(14) . 2
O1 O1 Ag3 Ag2 52.7(14) 3 2
O1 O1 Ag3 Ag2 115.7(14) 2 2
N1 O1 Ag3 Ag2 -61.2(16) . .
O1 O1 Ag3 Ag2 -92.7(16) 3 .
O1 O1 Ag3 Ag2 -29.7(16) 2 .
C1 Ag2 Ag3 C1 -166.0(2) . 2
C9 Ag2 Ag3 C1 15.1(2) . 2
Ag1 Ag2 Ag3 C1 144.27(11) . 2
Ag1 Ag2 Ag3 C1 24.48(11) 2 2
Ag1 Ag2 Ag3 C1 83.55(11) 12_556 2
C9 Ag2 Ag3 C1 -178.9(2) . .
Ag1 Ag2 Ag3 C1 -49.71(17) . .
Ag1 Ag2 Ag3 C1 -169.50(17) 2 .
Ag1 Ag2 Ag3 C1 -110.43(17) 12_556 .
C1 Ag2 Ag3 C1 82.04(8) . 3
C9 Ag2 Ag3 C1 -96.9(2) . 3
Ag1 Ag2 Ag3 C1 32.33(15) . 3
Ag1 Ag2 Ag3 C1 -87.46(15) 2 3
Ag1 Ag2 Ag3 C1 -28.40(15) 12_556 3
C1 Ag2 Ag3 O1 -66.5(5) . 2
C9 Ag2 Ag3 O1 114.6(5) . 2
Ag1 Ag2 Ag3 O1 -116.2(5) . 2
Ag1 Ag2 Ag3 O1 124.0(5) 2 2
Ag1 Ag2 Ag3 O1 -176.9(5) 12_556 2
C1 Ag2 Ag3 O1 -93.3(4) . 3
C9 Ag2 Ag3 O1 87.8(4) . 3
Ag1 Ag2 Ag3 O1 -143.0(4) . 3
Ag1 Ag2 Ag3 O1 97.2(4) 2 3
Ag1 Ag2 Ag3 O1 156.2(4) 12_556 3
C1 Ag2 Ag3 O1 -50.2(5) . .
C9 Ag2 Ag3 O1 130.9(5) . .
Ag1 Ag2 Ag3 O1 -99.9(5) . .
Ag1 Ag2 Ag3 O1 140.3(5) 2 .
Ag1 Ag2 Ag3 O1 -160.6(5) 12_556 .
C1 Ag2 Ag3 Ag2 62.16(17) . 3
C9 Ag2 Ag3 Ag2 -116.74(17) . 3
Ag1 Ag2 Ag3 Ag2 12.457(14) . 3
Ag1 Ag2 Ag3 Ag2 -107.332(12) 2 3
Ag1 Ag2 Ag3 Ag2 -48.269(15) 12_556 3
C1 Ag2 Ag3 Ag2 157.22(17) . 2
C9 Ag2 Ag3 Ag2 -21.68(17) . 2
Ag1 Ag2 Ag3 Ag2 107.509(12) . 2
Ag1 Ag2 Ag3 Ag2 -12.279(14) 2 2
Ag1 Ag2 Ag3 Ag2 46.783(15) 12_556 2
C9 Ag2 C1 C2 -74(7) . .
Ag1 Ag2 C1 C2 -132(6) . .
Ag1 Ag2 C1 C2 132(6) 2 .
Ag1 Ag2 C1 C2 -130(6) 12_556 .
Ag3 Ag2 C1 C2 118(6) . .
C9 Ag2 C1 Ag1 58(3) . .
Ag1 Ag2 C1 Ag1 -96.43(15) 2 .
Ag1 Ag2 C1 Ag1 1.51(19) 12_556 .
Ag3 Ag2 C1 Ag1 -110.10(16) . .
C9 Ag2 C1 Ag3 168(3) . .
Ag1 Ag2 C1 Ag3 110.10(16) . .
Ag1 Ag2 C1 Ag3 13.7(2) 2 .
Ag1 Ag2 C1 Ag3 111.60(12) 12_556 .
C9 Ag1 C1 C2 138.6(4) 11_556 .
C9 Ag1 C1 C2 -40.3(4) 3 .
Ag2 Ag1 C1 C2 175.9(5) . .
Ag2 Ag1 C1 C2 -65.0(4) 3 .
Ag2 Ag1 C1 C2 -168.4(3) 11_556 .
C9 Ag1 C1 Ag2 -37.3(2) 11_556 .
C9 Ag1 C1 Ag2 143.77(14) 3 .
Ag2 Ag1 C1 Ag2 119.09(13) 3 .
Ag2 Ag1 C1 Ag2 15.6(3) 11_556 .
C9 Ag1 C1 Ag3 -122.24(19) 11_556 .
C9 Ag1 C1 Ag3 58.9(2) 3 .
Ag2 Ag1 C1 Ag3 -84.92(17) . .
Ag2 Ag1 C1 Ag3 34.17(14) 3 .
Ag2 Ag1 C1 Ag3 -69.3(3) 11_556 .
C1 Ag3 C1 C2 -160.2(4) 2 .
C1 Ag3 C1 C2 60.0(5) 3 .
O1 Ag3 C1 C2 -59.1(6) 2 .
O1 Ag3 C1 C2 -61.7(6) 3 .
O1 Ag3 C1 C2 -30.1(5) . .
Ag2 Ag3 C1 C2 70.1(4) 3 .
Ag2 Ag3 C1 C2 153.7(4) 2 .
Ag2 Ag3 C1 C2 -175.2(5) . .
C1 Ag3 C1 Ag2 15.1(3) 2 .
C1 Ag3 C1 Ag2 -124.77(8) 3 .
O1 Ag3 C1 Ag2 116.1(5) 2 .
O1 Ag3 C1 Ag2 113.6(5) 3 .
O1 Ag3 C1 Ag2 145.1(4) . .
Ag2 Ag3 C1 Ag2 -114.64(14) 3 .
Ag2 Ag3 C1 Ag2 -31.1(2) 2 .
C1 Ag3 C1 Ag1 96.66(15) 2 .
C1 Ag3 C1 Ag1 -43.2(2) 3 .
O1 Ag3 C1 Ag1 -162.3(5) 2 .
O1 Ag3 C1 Ag1 -164.8(5) 3 .
O1 Ag3 C1 Ag1 -133.3(4) . .
Ag2 Ag3 C1 Ag1 -33.04(14) 3 .
Ag2 Ag3 C1 Ag1 50.5(2) 2 .
Ag2 Ag3 C1 Ag1 81.60(17) . .
Ag2 C1 C2 C3 -7(13) . .
Ag1 C1 C2 C3 -138(8) . .
Ag3 C1 C2 C3 111(8) . .
C1 C2 C3 C4 113(8) . .
C1 C2 C3 C8 -8(8) . .
C2 C3 C4 C5 -65.8(8) . .
C8 C3 C4 C5 57.3(9) . .
C3 C4 C5 C6 -52.4(9) . .
C4 C5 C6 C7 44.8(13) . .
C5 C6 C7 C8 -44.7(14) . .
C6 C7 C8 C3 51.3(12) . .
C4 C3 C8 C7 -56.5(11) . .
C2 C3 C8 C7 63.9(11) . .
C1 Ag2 C9 C10 102(13) . .
Ag1 Ag2 C9 C10 158(13) . .
Ag1 Ag2 C9 C10 -102(13) 2 .
Ag1 Ag2 C9 C10 161(13) 12_556 .
Ag3 Ag2 C9 C10 -91(13) . .
C1 Ag2 C9 Ag1 -59(3) . 12_556
Ag1 Ag2 C9 Ag1 -3.46(19) . 12_556
Ag1 Ag2 C9 Ag1 96.68(14) 2 12_556
Ag3 Ag2 C9 Ag1 108.30(14) . 12_556
C1 Ag2 C9 Ag1 -156(3) . 2
Ag1 Ag2 C9 Ag1 -100.15(12) . 2
Ag1 Ag2 C9 Ag1 -96.68(14) 12_556 2
Ag3 Ag2 C9 Ag1 11.6(2) . 2
Ag2 C9 C10 C11 -18(17) . .
Ag1 C9 C10 C11 143(4) 12_556 .
Ag1 C9 C10 C11 -120(4) 2 .
C9 C10 C11 C12 -70(5) . .
C9 C10 C11 C16 53(5) . .
C10 C11 C12 C13 176.9(5) . .
C16 C11 C12 C13 54.5(7) . .
C11 C12 C13 C14 -55.9(7) . .
C12 C13 C14 C15 57.3(7) . .
C13 C14 C15 C16 -57.0(7) . .
C14 C15 C16 C11 54.7(7) . .
C10 C11 C16 C15 -176.3(5) . .
C12 C11 C16 C15 -53.5(7) . .
