#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/85/7108530.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_7108530
loop_
_publ_author_name
'Xin He'
'Cai-Yan Gao'
'Liang Zhao'
'Mei-Xiang Wang'
_publ_section_title
;
 Designed synthesis of a metal cluster-pillared coordination cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              10877
_journal_paper_doi               10.1039/c2cc36250c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C291.5 H269 Ag20.5 Cl2 F43.5 N84 O48 S14.5'
_chemical_formula_weight         9290.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.365(7)
_cell_length_b                   21.793(4)
_cell_length_c                   50.072(10)
_cell_measurement_reflns_used    79334
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3474
_cell_measurement_theta_min      0.9222
_cell_volume                     37944(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            197711
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             18444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4216
_refine_ls_number_reflns         66649
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1492P)²+130.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2820
_reflns_number_gt                43874
_reflns_number_total             66649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36250c.txt
_cod_data_source_block           Complex2
_cod_original_cell_volume        37943(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum
'C291.50 H269 Ag20.50 Cl2 F43.50 N84 O48 S14.50'
_cod_database_code               7108530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag -0.14047(2) 0.41447(4) 0.144536(15) 0.04213(19) Uani 1 1 d .
Ag2 Ag -0.14589(3) 0.47630(5) 0.089261(18) 0.0588(3) Uani 1 1 d .
Ag3 Ag -0.10600(2) 0.35562(4) 0.097844(15) 0.04189(18) Uani 1 1 d .
Ag4 Ag 0.08926(3) 0.55400(4) 0.241075(16) 0.0491(2) Uani 1 1 d .
Ag5 Ag 0.09388(2) 0.42573(4) 0.226379(15) 0.04041(18) Uani 1 1 d .
Ag6 Ag 0.12727(2) 0.48795(4) 0.187406(16) 0.04258(19) Uani 1 1 d .
Ag7 Ag 0.03853(3) 0.76738(4) 0.111017(16) 0.0480(2) Uani 1 1 d .
Ag8 Ag -0.00052(2) 0.74063(4) 0.052032(15) 0.04102(18) Uani 1 1 d .
Ag9 Ag 0.07249(2) 0.68124(4) 0.074891(15) 0.04070(18) Uani 1 1 d .
Ag20 Ag 0.13878(6) 0.26207(7) 0.16557(4) 0.0907(6) Uani 0.80 1 d P
Ag2A Ag 0.15816(12) 0.2826(2) 0.18237(10) 0.0491(11) Uani 0.20 1 d P
C1 C -0.0415(3) 0.5176(5) 0.13265(17) 0.034(2) Uani 1 1 d .
C2 C -0.0340(3) 0.5655(4) 0.11544(18) 0.034(2) Uani 1 1 d .
H2A H -0.0522 0.5747 0.1001 0.041 Uiso 1 1 calc R
C3 C -0.0006(3) 0.5990(5) 0.12060(18) 0.034(2) Uani 1 1 d .
C4 C 0.0266(3) 0.5876(4) 0.14405(19) 0.033(2) Uani 1 1 d .
H4A H 0.0492 0.6103 0.1478 0.040 Uiso 1 1 calc R
C5 C 0.0189(3) 0.5408(4) 0.16217(17) 0.033(2) Uani 1 1 d .
C6 C -0.0147(2) 0.5071(4) 0.15641(18) 0.032(2) Uani 1 1 d .
H6A H -0.0195 0.4770 0.1685 0.038 Uiso 1 1 calc R
C7 C -0.0719(3) 0.4769(5) 0.12538(19) 0.039(2) Uani 1 1 d .
C8 C -0.0972(3) 0.4390(5) 0.12049(18) 0.038(2) Uani 1 1 d .
C9 C 0.0082(3) 0.6466(5) 0.10252(19) 0.037(2) Uani 1 1 d .
C10 C 0.0156(3) 0.6866(5) 0.0874(2) 0.047(3) Uani 1 1 d .
C11 C 0.0493(3) 0.5241(5) 0.18464(18) 0.036(2) Uani 1 1 d .
C12 C 0.0729(3) 0.5053(5) 0.20370(19) 0.037(2) Uani 1 1 d .
C13 C -0.1992(3) 0.4272(6) 0.18628(18) 0.040(3) Uani 1 1 d .
C14 C -0.2245(3) 0.4065(6) 0.2023(2) 0.054(3) Uani 1 1 d .
H14A H -0.2289 0.4298 0.2169 0.064 Uiso 1 1 calc R
C15 C -0.2429(3) 0.3518(6) 0.1964(2) 0.053(3) Uani 1 1 d .
H15A H -0.2592 0.3361 0.2074 0.063 Uiso 1 1 calc R
C16 C -0.2365(3) 0.3200(6) 0.1735(2) 0.052(3) Uani 1 1 d .
H16A H -0.2490 0.2830 0.1685 0.062 Uiso 1 1 calc R
C17 C -0.2119(3) 0.3437(6) 0.1585(2) 0.054(3) Uani 1 1 d .
C18 C -0.1989(4) 0.2441(5) 0.1361(3) 0.060(3) Uani 1 1 d .
H18A H -0.1932 0.2307 0.1190 0.090 Uiso 1 1 calc R
H18B H -0.2222 0.2250 0.1391 0.090 Uiso 1 1 calc R
H18C H -0.1782 0.2330 0.1504 0.090 Uiso 1 1 calc R
C19 C -0.2062(3) 0.3404(6) 0.1107(2) 0.049(3) Uani 1 1 d .
C20 C -0.2215(3) 0.4025(7) 0.1058(2) 0.059(3) Uani 1 1 d .
H20A H -0.2323 0.4234 0.1188 0.071 Uiso 1 1 calc R
C21 C -0.2191(3) 0.4289(6) 0.0809(2) 0.048(3) Uani 1 1 d .
H21A H -0.2276 0.4690 0.0774 0.057 Uiso 1 1 calc R
C22 C -0.2044(3) 0.3967(6) 0.0611(2) 0.052(3) Uani 1 1 d .
H22A H -0.2033 0.4136 0.0442 0.062 Uiso 1 1 calc R
C23 C -0.1916(3) 0.3387(8) 0.0681(2) 0.072(5) Uani 1 1 d .
C24 C -0.2025(4) 0.2952(8) 0.0213(2) 0.083(5) Uani 1 1 d .
H24A H -0.1897 0.2689 0.0104 0.125 Uiso 1 1 calc R
H24B H -0.2067 0.3347 0.0129 0.125 Uiso 1 1 calc R
H24C H -0.2267 0.2774 0.0231 0.125 Uiso 1 1 calc R
C25 C -0.1511(4) 0.2541(7) 0.0559(2) 0.064(4) Uani 1 1 d .
C26 C -0.1518(5) 0.1935(8) 0.0450(3) 0.081(5) Uani 1 1 d .
H26A H -0.1731 0.1830 0.0321 0.097 Uiso 1 1 calc R
C27 C -0.1270(4) 0.1538(7) 0.0510(3) 0.079(4) Uani 1 1 d .
H27A H -0.1286 0.1164 0.0419 0.095 Uiso 1 1 calc R
C28 C -0.0963(4) 0.1672(5) 0.0720(3) 0.060(3) Uani 1 1 d .
H28A H -0.0770 0.1384 0.0777 0.072 Uiso 1 1 calc R
C29 C -0.0952(3) 0.2239(6) 0.0841(2) 0.051(3) Uani 1 1 d .
C30 C -0.0527(5) 0.1953(7) 0.1267(3) 0.084(5) Uani 1 1 d .
H30A H -0.0317 0.2104 0.1399 0.125 Uiso 1 1 calc R
H30B H -0.0449 0.1585 0.1186 0.125 Uiso 1 1 calc R
H30C H -0.0742 0.1865 0.1354 0.125 Uiso 1 1 calc R
C31 C -0.0330(3) 0.2728(5) 0.0967(2) 0.048(3) Uani 1 1 d .
C32 C 0.0044(4) 0.2492(6) 0.1007(2) 0.054(3) Uani 1 1 d .
H32A H 0.0100 0.2131 0.1105 0.065 Uiso 1 1 calc R
C33 C 0.0328(4) 0.2783(6) 0.0903(2) 0.057(3) Uani 1 1 d .
H33A H 0.0573 0.2615 0.0919 0.068 Uiso 1 1 calc R
C34 C 0.0238(3) 0.3338(6) 0.0772(2) 0.057(3) Uani 1 1 d .
H34A H 0.0422 0.3550 0.0698 0.068 Uiso 1 1 calc R
C35 C -0.0134(3) 0.3576(5) 0.07542(19) 0.038(2) Uani 1 1 d .
C36 C 0.0087(3) 0.4590(6) 0.0671(2) 0.062(4) Uani 1 1 d .
H36A H 0.0324 0.4382 0.0741 0.093 Uiso 1 1 calc R
H36B H 0.0044 0.4905 0.0796 0.093 Uiso 1 1 calc R
H36C H 0.0102 0.4771 0.0499 0.093 Uiso 1 1 calc R
C37 C -0.0597(2) 0.4355(5) 0.05430(18) 0.032(2) Uani 1 1 d .
C38 C -0.0894(3) 0.3939(5) 0.04228(19) 0.042(3) Uani 1 1 d .
H38A H -0.0849 0.3521 0.0409 0.051 Uiso 1 1 calc R
C39 C -0.1248(3) 0.4190(6) 0.03303(19) 0.050(3) Uani 1 1 d .
H39A H -0.1444 0.3938 0.0242 0.060 Uiso 1 1 calc R
C40 C -0.1326(3) 0.4800(5) 0.03623(18) 0.041(2) Uani 1 1 d .
H40A H -0.1572 0.4959 0.0306 0.049 Uiso 1 1 calc R
C41 C -0.1024(3) 0.5169(5) 0.04827(17) 0.035(2) Uani 1 1 d .
C42 C -0.0792(3) 0.6243(5) 0.0441(2) 0.050(3) Uani 1 1 d .
H42A H -0.0571 0.6020 0.0409 0.075 Uiso 1 1 calc R
H42B H -0.0716 0.6531 0.0586 0.075 Uiso 1 1 calc R
H42C H -0.0906 0.6459 0.0279 0.075 Uiso 1 1 calc R
C43 C -0.1414(3) 0.6065(6) 0.0581(2) 0.057(3) Uani 1 1 d .
C44 C -0.1546(4) 0.6618(7) 0.0472(3) 0.074(4) Uani 1 1 d .
H44A H -0.1424 0.6814 0.0346 0.089 Uiso 1 1 calc R
C45 C -0.1864(5) 0.6881(7) 0.0552(3) 0.087(5) Uani 1 1 d .
H45A H -0.1961 0.7254 0.0479 0.104 Uiso 1 1 calc R
C46 C -0.2034(4) 0.6581(7) 0.0741(3) 0.078(5) Uani 1 1 d .
H46A H -0.2250 0.6741 0.0797 0.093 Uiso 1 1 calc R
C47 C -0.1870(4) 0.6026(6) 0.0846(2) 0.063(4) Uani 1 1 d .
C48 C -0.2425(4) 0.5747(7) 0.1063(3) 0.079(4) Uani 1 1 d .
H48A H -0.2566 0.5784 0.0881 0.118 Uiso 1 1 calc R
H48B H -0.2469 0.6104 0.1166 0.118 Uiso 1 1 calc R
H48C H -0.2510 0.5389 0.1147 0.118 Uiso 1 1 calc R
C49 C -0.1747(4) 0.5620(6) 0.1308(2) 0.061(4) Uani 1 1 d .
C50 C -0.1388(3) 0.5901(6) 0.1354(3) 0.061(3) Uani 1 1 d .
H50A H -0.1315 0.6161 0.1225 0.073 Uiso 1 1 calc R
C51 C -0.1142(4) 0.5781(5) 0.1598(3) 0.056(3) Uani 1 1 d .
H51A H -0.0898 0.5955 0.1633 0.067 Uiso 1 1 calc R
C52 C -0.1259(3) 0.5410(5) 0.1785(2) 0.050(3) Uani 1 1 d .
H52A H -0.1093 0.5309 0.1945 0.060 Uiso 1 1 calc R
C53 C -0.1639(3) 0.5180(5) 0.1729(2) 0.040(2) Uani 1 1 d .
C54 C -0.1622(4) 0.4955(6) 0.2215(2) 0.065(4) Uani 1 1 d .
H54A H -0.1742 0.4695 0.2330 0.098 Uiso 1 1 calc R
H54B H -0.1663 0.5377 0.2256 0.098 Uiso 1 1 calc R
H54C H -0.1351 0.4871 0.2245 0.098 Uiso 1 1 calc R
C55 C 0.0760(4) 0.6385(6) 0.2867(2) 0.062(3) Uani 1 1 d .
C56 C 0.0763(5) 0.6553(7) 0.3125(3) 0.098(6) Uani 1 1 d .
H56A H 0.0544 0.6707 0.3181 0.118 Uiso 1 1 calc R
C57 C 0.1112(6) 0.6485(7) 0.3304(3) 0.103(6) Uani 1 1 d .
H57A H 0.1130 0.6601 0.3485 0.124 Uiso 1 1 calc R
C58 C 0.1437(5) 0.6244(8) 0.3217(3) 0.096(6) Uani 1 1 d .
H58A H 0.1670 0.6214 0.3337 0.115 Uiso 1 1 calc R
C59 C 0.1412(4) 0.6051(6) 0.2953(2) 0.068(4) Uani 1 1 d .
C60 C 0.2048(4) 0.5626(8) 0.3074(3) 0.089(5) Uani 1 1 d .
H60A H 0.2257 0.5492 0.2990 0.134 Uiso 1 1 calc R
H60B H 0.1970 0.5297 0.3179 0.134 Uiso 1 1 calc R
H60C H 0.2130 0.5969 0.3191 0.134 Uiso 1 1 calc R
C61 C 0.1738(3) 0.5725(6) 0.2587(2) 0.055(3) Uani 1 1 d .
C62 C 0.1619(3) 0.6194(6) 0.2385(3) 0.061(3) Uani 1 1 d .
H62A H 0.1492 0.6542 0.2430 0.074 Uiso 1 1 calc R
C63 C 0.1692(3) 0.6126(6) 0.2129(3) 0.055(3) Uani 1 1 d .
H63A H 0.1624 0.6427 0.1997 0.067 Uiso 1 1 calc R
C64 C 0.1875(3) 0.5582(6) 0.2072(2) 0.054(3) Uani 1 1 d .
H64A H 0.1934 0.5520 0.1900 0.065 Uiso 1 1 calc R
C65 C 0.1968(3) 0.5131(6) 0.2274(2) 0.053(3) Uani 1 1 d .
C66 C 0.2520(4) 0.4474(9) 0.2447(3) 0.088(5) Uani 1 1 d .
H66A H 0.2635 0.4092 0.2410 0.132 Uiso 1 1 calc R
H66B H 0.2450 0.4455 0.2624 0.132 Uiso 1 1 calc R
H66C H 0.2700 0.4802 0.2443 0.132 Uiso 1 1 calc R
C67 C 0.2122(3) 0.4255(7) 0.2002(2) 0.058(3) Uani 1 1 d .
C68 C 0.2408(5) 0.3824(10) 0.1949(4) 0.116(7) Uani 1 1 d .
H68A H 0.2642 0.3795 0.2069 0.139 Uiso 1 1 calc R
C69 C 0.2336(5) 0.3455(10) 0.1722(3) 0.117(8) Uani 1 1 d .
H69A H 0.2516 0.3163 0.1693 0.140 Uiso 1 1 calc R
C70 C 0.2007(4) 0.3518(6) 0.1543(3) 0.071(4) Uani 1 1 d .
H70A H 0.1961 0.3290 0.1383 0.085 Uiso 1 1 calc R
C71 C 0.1737(3) 0.3934(6) 0.1603(2) 0.053(3) Uani 1 1 d .
C72 C 0.1393(3) 0.4065(7) 0.1118(2) 0.067(4) Uani 1 1 d .
H72A H 0.1136 0.4113 0.1018 0.100 Uiso 1 1 calc R
H72B H 0.1505 0.3700 0.1058 0.100 Uiso 1 1 calc R
H72C H 0.1544 0.4415 0.1088 0.100 Uiso 1 1 calc R
C73 C 0.1032(3) 0.3876(5) 0.1495(2) 0.042(2) Uani 1 1 d .
C74 C 0.0689(3) 0.4124(5) 0.1336(2) 0.051(3) Uani 1 1 d .
H74A H 0.0693 0.4400 0.1195 0.061 Uiso 1 1 calc R
C75 C 0.0357(3) 0.3931(5) 0.1406(2) 0.042(3) Uani 1 1 d .
H75A H 0.0127 0.4067 0.1303 0.051 Uiso 1 1 calc R
C76 C 0.0339(3) 0.3546(5) 0.1619(2) 0.045(3) Uani 1 1 d .
H76A H 0.0105 0.3425 0.1662 0.054 Uiso 1 1 calc R
C77 C 0.0698(3) 0.3337(5) 0.1774(2) 0.042(2) Uani 1 1 d .
C78 C 0.0354(4) 0.2651(6) 0.2050(3) 0.067(4) Uani 1 1 d .
H78A H 0.0418 0.2412 0.2213 0.100 Uiso 1 1 calc R
H78B H 0.0254 0.2386 0.1901 0.100 Uiso 1 1 calc R
H78C H 0.0163 0.2951 0.2072 0.100 Uiso 1 1 calc R
C79 C 0.1044(3) 0.2846(6) 0.2178(2) 0.050(3) Uani 1 1 d .
C80 C 0.1209(4) 0.2267(6) 0.2211(3) 0.060(3) Uani 1 1 d .
H80A H 0.1111 0.1951 0.2094 0.072 Uiso 1 1 calc R
C81 C 0.1520(4) 0.2162(7) 0.2420(3) 0.072(4) Uani 1 1 d .
H81A H 0.1638 0.1779 0.2439 0.086 Uiso 1 1 calc R
C82 C 0.1647(3) 0.2622(6) 0.2593(2) 0.054(3) Uani 1 1 d .
H82A H 0.1846 0.2553 0.2739 0.064 Uiso 1 1 calc R
C83 C 0.1480(3) 0.3205(6) 0.2552(2) 0.052(3) Uani 1 1 d .
C84 C 0.2008(3) 0.3662(7) 0.2873(3) 0.069(4) Uani 1 1 d .
H84A H 0.2159 0.3429 0.2768 0.104 Uiso 1 1 calc R
H84B H 0.2015 0.3468 0.3046 0.104 Uiso 1 1 calc R
H84C H 0.2111 0.4070 0.2901 0.104 Uiso 1 1 calc R
C85 C 0.1350(3) 0.4047(7) 0.2858(2) 0.061(3) Uani 1 1 d .
C86 C 0.1474(4) 0.4287(6) 0.3121(2) 0.061(3) Uani 1 1 d .
H86A H 0.1724 0.4234 0.3215 0.073 Uiso 1 1 calc R
C87 C 0.1193(4) 0.4614(7) 0.3233(2) 0.076(4) Uani 1 1 d .
H87A H 0.1264 0.4809 0.3400 0.091 Uiso 1 1 calc R
C88 C 0.0817(4) 0.4650(7) 0.3099(2) 0.066(4) Uani 1 1 d .
H88A H 0.0635 0.4868 0.3173 0.080 Uiso 1 1 calc R
C89 C 0.0719(4) 0.4355(5) 0.2853(2) 0.054(3) Uani 1 1 d .
C90 C 0.0206(3) 0.3786(6) 0.2573(2) 0.059(3) Uani 1 1 d .
H90A H 0.0388 0.3463 0.2627 0.089 Uiso 1 1 calc R
H90B H 0.0171 0.3844 0.2380 0.089 Uiso 1 1 calc R
H90C H -0.0036 0.3679 0.2623 0.089 Uiso 1 1 calc R
C91 C 0.0133(4) 0.4881(6) 0.2646(2) 0.055(3) Uani 1 1 d .
C92 C -0.0254(4) 0.4881(7) 0.2558(2) 0.068(4) Uani 1 1 d .
H92A H -0.0390 0.4514 0.2531 0.082 Uiso 1 1 calc R
C93 C -0.0439(5) 0.5429(10) 0.2509(3) 0.088(5) Uani 1 1 d .
H93A H -0.0704 0.5438 0.2452 0.105 Uiso 1 1 calc R
C94 C -0.0230(5) 0.5984(9) 0.2544(3) 0.084(5) Uani 1 1 d .
H94A H -0.0349 0.6364 0.2509 0.101 Uiso 1 1 calc R
C95 C 0.0158(4) 0.5932(6) 0.2631(2) 0.053(3) Uani 1 1 d .
C96 C 0.0241(5) 0.7067(7) 0.2656(3) 0.092(5) Uani 1 1 d .
H96A H 0.0005 0.7072 0.2526 0.138 Uiso 1 1 calc R
H96B H 0.0417 0.7360 0.2605 0.138 Uiso 1 1 calc R
H96C H 0.0189 0.7171 0.2832 0.138 Uiso 1 1 calc R
C97 C 0.0789(4) 0.8938(6) 0.1381(2) 0.057(3) Uani 1 1 d .
C98 C 0.0879(4) 0.9328(6) 0.1607(2) 0.068(4) Uani 1 1 d .
H98A H 0.0949 0.9734 0.1586 0.082 Uiso 1 1 calc R
C99 C 0.0863(4) 0.9100(6) 0.1858(2) 0.068(4) Uani 1 1 d .
H99A H 0.0915 0.9353 0.2010 0.082 Uiso 1 1 calc R
C100 C 0.0768(4) 0.8488(6) 0.1886(3) 0.063(3) Uani 1 1 d .
H10G H 0.0754 0.8331 0.2057 0.075 Uiso 1 1 calc R
C101 C 0.0695(4) 0.8121(6) 0.1664(3) 0.062(3) Uani 1 1 d .
C102 C 0.0909(4) 0.7157(6) 0.1859(3) 0.072(4) Uani 1 1 d .
H10A H 0.0839 0.6732 0.1860 0.109 Uiso 1 1 calc R
H10B H 0.0942 0.7317 0.2040 0.109 Uiso 1 1 calc R
H10C H 0.1145 0.7199 0.1791 0.109 Uiso 1 1 calc R
C103 C 0.0216(3) 0.7338(5) 0.1696(2) 0.049(3) Uani 1 1 d .
C104 C 0.0110(4) 0.6953(5) 0.1889(2) 0.061(4) Uani 1 1 d .
H10H H 0.0289 0.6771 0.2025 0.073 Uiso 1 1 calc R
C105 C -0.0282(4) 0.6855(6) 0.1866(3) 0.066(4) Uani 1 1 d .
H10I H -0.0367 0.6607 0.1995 0.079 Uiso 1 1 calc R
C106 C -0.0547(4) 0.7102(6) 0.1667(2) 0.051(3) Uani 1 1 d .
H10J H -0.0809 0.7023 0.1652 0.061 Uiso 1 1 calc R
C107 C -0.0403(3) 0.7482(5) 0.14866(18) 0.043(3) Uani 1 1 d .
C108 C -0.1076(4) 0.7492(7) 0.1191(3) 0.077(4) Uani 1 1 d .
H10D H -0.1207 0.7702 0.1032 0.115 Uiso 1 1 calc R
H10E H -0.1210 0.7563 0.1339 0.115 Uiso 1 1 calc R
H10F H -0.1071 0.7060 0.1155 0.115 Uiso 1 1 calc R
C109 C -0.0541(3) 0.8081(5) 0.1059(2) 0.046(3) Uani 1 1 d .
C110 C -0.0270(3) 0.8555(5) 0.1120(2) 0.048(3) Uani 1 1 d .
H11D H -0.0165 0.8656 0.1299 0.058 Uiso 1 1 calc R
C111 C -0.0168(3) 0.8864(5) 0.0903(2) 0.052(3) Uani 1 1 d .
H11E H 0.0014 0.9177 0.0933 0.062 Uiso 1 1 calc R
C112 C -0.0333(3) 0.8708(5) 0.0641(2) 0.046(3) Uani 1 1 d .
H11F H -0.0261 0.8909 0.0494 0.055 Uiso 1 1 calc R
C113 C -0.0609(3) 0.8246(5) 0.0600(2) 0.049(3) Uani 1 1 d .
C114 C -0.1226(3) 0.8130(7) 0.0296(3) 0.066(4) Uani 1 1 d .
H11A H -0.1334 0.7992 0.0116 0.098 Uiso 1 1 calc R
H11B H -0.1297 0.8551 0.0316 0.098 Uiso 1 1 calc R
H11C H -0.1324 0.7882 0.0427 0.098 Uiso 1 1 calc R
C115 C -0.0630(3) 0.8122(5) 0.0112(2) 0.044(3) Uani 1 1 d .
C116 C -0.0799(4) 0.8417(6) -0.0126(2) 0.062(3) Uani 1 1 d .
H11G H -0.1039 0.8602 -0.0141 0.074 Uiso 1 1 calc R
C117 C -0.0606(4) 0.8428(5) -0.0334(2) 0.065(4) Uani 1 1 d .
H11H H -0.0717 0.8630 -0.0493 0.078 Uiso 1 1 calc R
C118 C -0.0249(4) 0.8155(5) -0.0323(2) 0.061(3) Uani 1 1 d .
H11I H -0.0119 0.8171 -0.0469 0.074 Uiso 1 1 calc R
C119 C -0.0095(3) 0.7847(5) -0.0077(2) 0.049(3) Uani 1 1 d .
C120 C 0.0530(3) 0.7733(5) -0.0203(2) 0.047(3) Uani 1 1 d .
H12A H 0.0492 0.8161 -0.0245 0.070 Uiso 1 1 calc R
H12B H 0.0489 0.7500 -0.0369 0.070 Uiso 1 1 calc R
H12C H 0.0789 0.7668 -0.0108 0.070 Uiso 1 1 calc R
C121 C 0.0261(3) 0.6913(4) 0.00375(19) 0.036(2) Uani 1 1 d .
C122 C -0.0069(3) 0.6566(5) -0.00064(18) 0.041(2) Uani 1 1 d .
H12G H -0.0306 0.6736 -0.0081 0.049 Uiso 1 1 calc R
C123 C -0.0032(4) 0.5943(5) 0.0067(2) 0.054(3) Uani 1 1 d .
H12H H -0.0249 0.5694 0.0044 0.065 Uiso 1 1 calc R
C124 C 0.0315(3) 0.5707(5) 0.0170(2) 0.051(3) Uani 1 1 d .
H12I H 0.0342 0.5292 0.0213 0.061 Uiso 1 1 calc R
C125 C 0.0640(3) 0.6100(5) 0.02106(18) 0.038(2) Uani 1 1 d .
C126 C 0.1046(4) 0.5207(6) 0.0360(3) 0.079(4) Uani 1 1 d .
H12D H 0.0808 0.5004 0.0289 0.118 Uiso 1 1 calc R
H12E H 0.1120 0.5115 0.0550 0.118 Uiso 1 1 calc R
H12F H 0.1242 0.5067 0.0265 0.118 Uiso 1 1 calc R
C127 C 0.1314(4) 0.6256(5) 0.0422(2) 0.055(3) Uani 1 1 d .
C128 C 0.1671(3) 0.6122(6) 0.0347(2) 0.053(3) Uani 1 1 d .
H12J H 0.1700 0.5788 0.0237 0.064 Uiso 1 1 calc R
C129 C 0.1970(4) 0.6499(7) 0.0443(2) 0.060(3) Uani 1 1 d .
H12K H 0.2208 0.6421 0.0396 0.071 Uiso 1 1 calc R
C130 C 0.1932(3) 0.6994(7) 0.0608(2) 0.068(4) Uani 1 1 d .
H13G H 0.2140 0.7247 0.0675 0.081 Uiso 1 1 calc R
C131 C 0.1559(3) 0.7105(5) 0.0673(2) 0.048(3) Uani 1 1 d .
C132 C 0.1768(4) 0.7681(6) 0.1102(3) 0.073(4) Uani 1 1 d .
H13A H 0.1691 0.8038 0.1191 0.110 Uiso 1 1 calc R
H13B H 0.2022 0.7741 0.1066 0.110 Uiso 1 1 calc R
H13C H 0.1765 0.7329 0.1217 0.110 Uiso 1 1 calc R
C133 C 0.1201(3) 0.7978(5) 0.0777(2) 0.046(3) Uani 1 1 d .
C134 C 0.0988(3) 0.8039(5) 0.0503(2) 0.048(3) Uani 1 1 d .
H13H H 0.1034 0.7773 0.0367 0.058 Uiso 1 1 calc R
C135 C 0.0712(3) 0.8503(5) 0.0446(2) 0.051(3) Uani 1 1 d .
H13I H 0.0581 0.8553 0.0268 0.061 Uiso 1 1 calc R
C136 C 0.0632(3) 0.8873(6) 0.0637(2) 0.053(3) Uani 1 1 d .
H13J H 0.0451 0.9183 0.0599 0.064 Uiso 1 1 calc R
C137 C 0.0840(4) 0.8771(5) 0.0909(2) 0.054(3) Uani 1 1 d .
C138 C 0.0770(5) 0.9815(6) 0.1076(3) 0.093(5) Uani 1 1 d .
H13D H 0.0729 1.0022 0.1237 0.140 Uiso 1 1 calc R
H13E H 0.0570 0.9926 0.0927 0.140 Uiso 1 1 calc R
H13F H 0.1015 0.9934 0.1035 0.140 Uiso 1 1 calc R
C277 C 0.1731(3) 0.5809(7) 0.1259(3) 0.061(3) Uani 1 1 d .
C279 C -0.0876(4) 0.2889(6) 0.1849(3) 0.063(3) Uani 1 1 d .
N1 N -0.1920(2) 0.3975(5) 0.16448(17) 0.047(2) Uani 1 1 d .
N2 N -0.2038(2) 0.3112(5) 0.13566(17) 0.050(2) Uani 1 1 d .
N3 N -0.1922(2) 0.3105(5) 0.09172(16) 0.046(2) Uani 1 1 d .
N4 N -0.1781(3) 0.3021(6) 0.04865(19) 0.066(3) Uani 1 1 d .
N5 N -0.1212(3) 0.2678(4) 0.07662(17) 0.049(2) Uani 1 1 d .
N6 N -0.0636(3) 0.2410(4) 0.10591(18) 0.048(2) Uani 1 1 d .
N7 N -0.0416(2) 0.3264(4) 0.08476(16) 0.040(2) Uani 1 1 d .
N8 N -0.0227(2) 0.4153(4) 0.06378(16) 0.038(2) Uani 1 1 d .
N9 N -0.0666(2) 0.4944(4) 0.05699(15) 0.0377(19) Uani 1 1 d .
N10 N -0.1078(2) 0.5806(4) 0.05181(17) 0.047(2) Uani 1 1 d .
N11 N -0.1586(2) 0.5751(5) 0.07545(17) 0.048(2) Uani 1 1 d .
N12 N -0.2016(3) 0.5693(5) 0.10579(18) 0.057(3) Uani 1 1 d .
N13 N -0.1882(2) 0.5270(4) 0.14907(17) 0.045(2) Uani 1 1 d .
N14 N -0.1791(3) 0.4832(5) 0.19274(16) 0.050(2) Uani 1 1 d .
N15 N 0.1065(3) 0.6132(5) 0.27786(18) 0.061(3) Uani 1 1 d .
N16 N 0.1720(3) 0.5813(5) 0.2862(2) 0.067(3) Uani 1 1 d .
N17 N 0.1905(3) 0.5215(5) 0.25252(18) 0.052(2) Uani 1 1 d .
N18 N 0.2176(2) 0.4584(5) 0.22421(18) 0.053(2) Uani 1 1 d .
N19 N 0.1787(2) 0.4298(4) 0.18259(16) 0.041(2) Uani 1 1 d .
N20 N 0.1382(2) 0.4013(5) 0.14124(16) 0.046(2) Uani 1 1 d .
N21 N 0.1035(2) 0.3463(4) 0.16926(15) 0.0369(19) Uani 1 1 d .
N22 N 0.0709(2) 0.2970(4) 0.19938(16) 0.042(2) Uani 1 1 d .
N23 N 0.1197(3) 0.3322(5) 0.23440(19) 0.051(2) Uani 1 1 d .
N24 N 0.1602(2) 0.3694(5) 0.27254(18) 0.051(2) Uani 1 1 d .
N25 N 0.0985(3) 0.4071(4) 0.27362(17) 0.046(2) Uani 1 1 d .
N26 N 0.0346(3) 0.4342(5) 0.27077(18) 0.054(2) Uani 1 1 d .
N27 N 0.0341(3) 0.5398(5) 0.26747(17) 0.056(3) Uani 1 1 d .
N28 N 0.0415(3) 0.6443(6) 0.2666(2) 0.071(3) Uani 1 1 d .
N29 N 0.0683(3) 0.8334(4) 0.14019(18) 0.052(2) Uani 1 1 d .
N30 N 0.0609(3) 0.7492(4) 0.16865(17) 0.053(2) Uani 1 1 d .
N31 N -0.0038(2) 0.7599(4) 0.15007(16) 0.0382(19) Uani 1 1 d .
N32 N -0.0668(3) 0.7732(5) 0.12667(18) 0.051(2) Uani 1 1 d .
N33 N -0.0708(3) 0.7928(4) 0.08080(19) 0.046(2) Uani 1 1 d .
N34 N -0.0811(3) 0.8078(5) 0.03399(17) 0.051(2) Uani 1 1 d .
N35 N -0.0272(2) 0.7864(3) 0.01411(16) 0.0363(19) Uani 1 1 d .
N36 N 0.0264(3) 0.7537(4) -0.00365(16) 0.043(2) Uani 1 1 d .
N37 N 0.0617(2) 0.6688(4) 0.01420(15) 0.0373(19) Uani 1 1 d .
N38 N 0.0998(3) 0.5857(4) 0.03245(17) 0.044(2) Uani 1 1 d .
N39 N 0.1263(2) 0.6717(4) 0.05805(16) 0.0386(19) Uani 1 1 d .
N40 N 0.1495(3) 0.7581(4) 0.08414(18) 0.047(2) Uani 1 1 d .
N41 N 0.1125(3) 0.8339(4) 0.09699(18) 0.048(2) Uani 1 1 d .
N42 N 0.0765(3) 0.9155(4) 0.11178(19) 0.058(3) Uani 1 1 d .
O1 O 0.1154(2) 0.6554(4) 0.12181(17) 0.062(2) Uani 1 1 d .
O2 O 0.1190(2) 0.5712(4) 0.15279(16) 0.063(2) Uani 1 1 d .
O3 O 0.1039(2) 0.5525(5) 0.10529(18) 0.076(3) Uani 1 1 d .
O7 O -0.1075(2) 0.3961(4) 0.19371(15) 0.055(2) Uani 1 1 d .
O8 O -0.0689(2) 0.3390(5) 0.23040(14) 0.065(2) Uani 1 1 d .
O9 O -0.0410(2) 0.3751(4) 0.19222(17) 0.067(3) Uani 1 1 d .
F11 F 0.1819(2) 0.5899(4) 0.10177(16) 0.091(3) Uani 1 1 d .
F12 F 0.1945(2) 0.6219(4) 0.14273(19) 0.092(3) Uani 1 1 d .
F13 F 0.18571(18) 0.5255(3) 0.13469(14) 0.0637(19) Uani 1 1 d .
F31 F -0.0611(3) 0.2429(4) 0.19076(18) 0.092(3) Uani 1 1 d .
F32 F -0.1211(2) 0.2644(4) 0.19033(16) 0.085(2) Uani 1 1 d .
F33 F -0.0945(2) 0.2931(4) 0.15760(13) 0.076(2) Uani 1 1 d .
Ag10 Ag -0.64436(3) 0.53967(5) 0.091671(19) 0.0628(3) Uani 1 1 d .
Ag11 Ag -0.60181(2) 0.65978(4) 0.096538(16) 0.04527(19) Uani 1 1 d .
Ag12 Ag -0.64033(2) 0.61457(4) 0.144270(16) 0.04304(19) Uani 1 1 d .
Ag13 Ag -0.45711(3) 0.25827(4) 0.121685(18) 0.0599(3) Uani 1 1 d .
Ag14 Ag -0.49842(2) 0.27317(4) 0.061070(16) 0.04451(19) Uani 1 1 d .
Ag15 Ag -0.42658(2) 0.33826(4) 0.080392(16) 0.04521(19) Uani 1 1 d .
Ag16 Ag -0.40977(2) 0.48397(4) 0.245647(15) 0.04394(19) Uani 1 1 d .
Ag17 Ag -0.40627(2) 0.61084(4) 0.226713(16) 0.04389(19) Uani 1 1 d .
Ag18 Ag -0.37242(2) 0.54336(4) 0.189692(16) 0.0465(2) Uani 1 1 d .
Ag19 Ag -0.34317(8) 0.73677(14) 0.17979(6) 0.0482(6) Uani 0.50 1 d P
Ag1A Ag -0.35021(18) 0.7601(3) 0.17463(13) 0.153(3) Uani 0.50 1 d P
Ag21 Ag 0.34024(14) 0.18186(19) -0.05107(8) 0.1569(16) Uani 0.50 1 d P
C139 C -0.5404(3) 0.5033(5) 0.13679(19) 0.037(2) Uani 1 1 d .
C140 C -0.5335(3) 0.4536(4) 0.11992(16) 0.030(2) Uani 1 1 d .
H14B H -0.5516 0.4427 0.1047 0.036 Uiso 1 1 calc R
C141 C -0.4990(3) 0.4213(4) 0.12666(19) 0.040(2) Uani 1 1 d .
C142 C -0.4712(3) 0.4377(4) 0.14997(18) 0.034(2) Uani 1 1 d .
H14C H -0.4483 0.4159 0.1544 0.041 Uiso 1 1 calc R
C143 C -0.4787(3) 0.4865(5) 0.16595(18) 0.038(2) Uani 1 1 d .
C144 C -0.5131(3) 0.5190(4) 0.15996(19) 0.035(2) Uani 1 1 d .
H14D H -0.5180 0.5508 0.1712 0.042 Uiso 1 1 calc R
C145 C -0.5725(3) 0.5427(5) 0.12888(18) 0.038(2) Uani 1 1 d .
C146 C -0.5974(3) 0.5815(5) 0.12281(19) 0.039(2) Uani 1 1 d .
C147 C -0.4906(3) 0.3719(5) 0.10910(19) 0.038(2) Uani 1 1 d .
C148 C -0.4806(3) 0.3340(5) 0.0947(2) 0.043(3) Uani 1 1 d .
C149 C -0.4504(3) 0.5062(5) 0.18796(17) 0.035(2) Uani 1 1 d .
C150 C -0.4261(3) 0.5273(5) 0.2066(2) 0.039(2) Uani 1 1 d .
C151 C -0.6912(3) 0.4187(6) 0.0904(2) 0.056(3) Uani 1 1 d .
C152 C -0.7077(5) 0.3626(8) 0.0813(3) 0.102(6) Uani 1 1 d .
H15E H -0.7286 0.3473 0.0882 0.122 Uiso 1 1 calc R
C153 C -0.6925(4) 0.3297(8) 0.0619(4) 0.107(7) Uani 1 1 d .
H15F H -0.7040 0.2936 0.0546 0.128 Uiso 1 1 calc R
C154 C -0.6612(4) 0.3514(7) 0.0541(3) 0.082(5) Uani 1 1 d .
H15G H -0.6504 0.3288 0.0415 0.098 Uiso 1 1 calc R
C155 C -0.6439(4) 0.4052(6) 0.0635(2) 0.056(3) Uani 1 1 d .
C156 C -0.5816(3) 0.3805(5) 0.0504(2) 0.051(3) Uani 1 1 d .
H15B H -0.5596 0.4016 0.0461 0.076 Uiso 1 1 calc R
H15C H -0.5934 0.3566 0.0351 0.076 Uiso 1 1 calc R
H15D H -0.5736 0.3540 0.0657 0.076 Uiso 1 1 calc R
C157 C -0.6023(3) 0.4887(5) 0.0520(2) 0.043(2) Uani 1 1 d .
C158 C -0.6314(3) 0.5259(5) 0.03865(19) 0.048(3) Uani 1 1 d .
H15H H -0.6565 0.5118 0.0336 0.058 Uiso 1 1 calc R
C159 C -0.6212(4) 0.5850(5) 0.0333(2) 0.049(3) Uani 1 1 d .
H15I H -0.6398 0.6109 0.0237 0.059 Uiso 1 1 calc R
C160 C -0.5851(3) 0.6068(5) 0.04131(19) 0.049(3) Uani 1 1 d .
H16H H -0.5785 0.6470 0.0378 0.058 Uiso 1 1 calc R
C161 C -0.5576(3) 0.5647(5) 0.05546(19) 0.046(3) Uani 1 1 d .
C162 C -0.4898(4) 0.5388(6) 0.0730(4) 0.097(6) Uani 1 1 d .
H16B H -0.4657 0.5589 0.0792 0.145 Uiso 1 1 calc R
H16C H -0.4877 0.5130 0.0578 0.145 Uiso 1 1 calc R
H16D H -0.4964 0.5142 0.0874 0.145 Uiso 1 1 calc R
C163 C -0.5099(3) 0.6459(5) 0.07151(19) 0.040(2) Uani 1 1 d .
C164 C -0.4740(3) 0.6677(6) 0.0698(2) 0.053(3) Uani 1 1 d .
H16I H -0.4567 0.6438 0.0624 0.064 Uiso 1 1 calc R
C165 C -0.4644(5) 0.7257(7) 0.0792(3) 0.081(5) Uani 1 1 d .
H16J H -0.4403 0.7416 0.0780 0.097 Uiso 1 1 calc R
C166 C -0.4896(4) 0.7606(7) 0.0903(3) 0.068(4) Uani 1 1 d .
H16K H -0.4825 0.7995 0.0971 0.081 Uiso 1 1 calc R
C167 C -0.5266(4) 0.7368(6) 0.0914(2) 0.059(3) Uani 1 1 d .
C168 C -0.5446(5) 0.8178(8) 0.1212(3) 0.107(6) Uani 1 1 d .
H16E H -0.5238 0.8031 0.1347 0.160 Uiso 1 1 calc R
H16F H -0.5661 0.8277 0.1296 0.160 Uiso 1 1 calc R
H16G H -0.5366 0.8538 0.1126 0.160 Uiso 1 1 calc R
C169 C -0.5877(4) 0.7871(6) 0.0793(2) 0.057(3) Uani 1 1 d .
C170 C -0.5884(5) 0.8443(6) 0.0676(3) 0.085(5) Uani 1 1 d .
H17D H -0.5694 0.8736 0.0731 0.102 Uiso 1 1 calc R
C171 C -0.6207(6) 0.8549(9) 0.0465(3) 0.106(7) Uani 1 1 d .
H17E H -0.6219 0.8921 0.0372 0.127 Uiso 1 1 calc R
C172 C -0.6495(5) 0.8146(9) 0.0390(4) 0.098(6) Uani 1 1 d .
H17F H -0.6712 0.8239 0.0261 0.118 Uiso 1 1 calc R
C173 C -0.6442(4) 0.7556(6) 0.0524(3) 0.067(4) Uani 1 1 d .
C174 C -0.6945(4) 0.7110(8) 0.0162(2) 0.089(5) Uani 1 1 d .
H17A H -0.6810 0.7340 0.0045 0.134 Uiso 1 1 calc R
H17B H -0.7192 0.7293 0.0160 0.134 Uiso 1 1 calc R
H17C H -0.6978 0.6695 0.0098 0.134 Uiso 1 1 calc R
C175 C -0.6866(3) 0.6783(7) 0.0654(2) 0.060(3) Uani 1 1 d .
C176 C -0.7013(3) 0.6194(7) 0.0601(2) 0.061(4) Uani 1 1 d .
H17G H -0.7000 0.5988 0.0441 0.073 Uiso 1 1 calc R
C177 C -0.7181(3) 0.5932(7) 0.0806(2) 0.065(4) Uani 1 1 d .
H17H H -0.7286 0.5540 0.0784 0.078 Uiso 1 1 calc R
C178 C -0.7192(3) 0.6250(7) 0.1036(3) 0.067(4) Uani 1 1 d .
H17I H -0.7314 0.6086 0.1170 0.080 Uiso 1 1 calc R
C179 C -0.7013(3) 0.6846(7) 0.1074(2) 0.067(4) Uani 1 1 d .
C180 C -0.6967(5) 0.7863(8) 0.1288(3) 0.092(5) Uani 1 1 d .
H18D H -0.6966 0.8049 0.1462 0.137 Uiso 1 1 calc R
H18E H -0.7173 0.8032 0.1157 0.137 Uiso 1 1 calc R
H18F H -0.6726 0.7944 0.1231 0.137 Uiso 1 1 calc R
C181 C -0.7112(3) 0.6927(6) 0.15447(19) 0.052(3) Uani 1 1 d .
C182 C -0.7367(3) 0.7199(7) 0.1691(3) 0.069(4) Uani 1 1 d .
H18J H -0.7493 0.7562 0.1632 0.083 Uiso 1 1 calc R
C183 C -0.7425(4) 0.6913(9) 0.1923(3) 0.085(6) Uani 1 1 d .
H18K H -0.7580 0.7101 0.2030 0.102 Uiso 1 1 calc R
C184 C -0.7266(3) 0.6372(7) 0.2000(2) 0.063(4) Uani 1 1 d .
H18L H -0.7331 0.6172 0.2149 0.076 Uiso 1 1 calc R
C185 C -0.7001(3) 0.6096(6) 0.1858(2) 0.060(4) Uani 1 1 d .
C186 C -0.6675(5) 0.5509(7) 0.2219(2) 0.089(5) Uani 1 1 d .
H18G H -0.6798 0.5799 0.2319 0.134 Uiso 1 1 calc R
H18H H -0.6403 0.5585 0.2252 0.134 Uiso 1 1 calc R
H18I H -0.6722 0.5100 0.2276 0.134 Uiso 1 1 calc R
C187 C -0.6678(4) 0.5195(5) 0.1752(2) 0.053(3) Uani 1 1 d .
C188 C -0.6309(4) 0.4946(5) 0.1815(2) 0.060(3) Uani 1 1 d .
H18M H -0.6143 0.5068 0.1972 0.073 Uiso 1 1 calc R
C189 C -0.6193(4) 0.4529(6) 0.1649(3) 0.059(3) Uani 1 1 d .
H18N H -0.5954 0.4341 0.1699 0.071 Uiso 1 1 calc R
C190 C -0.6419(4) 0.4378(6) 0.1409(2) 0.055(3) Uani 1 1 d .
H19G H -0.6336 0.4106 0.1289 0.066 Uiso 1 1 calc R
C191 C -0.6792(4) 0.4657(6) 0.1349(3) 0.063(4) Uani 1 1 d .
C192 C -0.7463(3) 0.4559(7) 0.1090(3) 0.088(5) Uani 1 1 d .
H19A H -0.7520 0.4851 0.1220 0.131 Uiso 1 1 calc R
H19B H -0.7550 0.4160 0.1133 0.131 Uiso 1 1 calc R
H19C H -0.7591 0.4676 0.0912 0.131 Uiso 1 1 calc R
C193 C -0.4261(4) 0.2232(6) 0.1787(2) 0.061(3) Uani 1 1 d .
C194 C -0.4161(4) 0.1899(8) 0.2021(3) 0.088(5) Uani 1 1 d .
H19H H -0.4176 0.2075 0.2188 0.105 Uiso 1 1 calc R
C195 C -0.4035(5) 0.1286(8) 0.2008(3) 0.097(5) Uani 1 1 d .
H19I H -0.3962 0.1056 0.2166 0.116 Uiso 1 1 calc R
C196 C -0.4022(5) 0.1041(8) 0.1760(3) 0.093(5) Uani 1 1 d .
H19J H -0.3941 0.0639 0.1746 0.112 Uiso 1 1 calc R
C197 C -0.4128(5) 0.1384(6) 0.1532(2) 0.077(4) Uani 1 1 d .
C198 C -0.4081(7) 0.0475(8) 0.1251(4) 0.133(8) Uani 1 1 d .
H19D H -0.4103 0.0274 0.1418 0.199 Uiso 1 1 calc R
H19E H -0.3830 0.0400 0.1210 0.199 Uiso 1 1 calc R
H19F H -0.4273 0.0318 0.1107 0.199 Uiso 1 1 calc R
C199 C -0.4099(5) 0.1461(7) 0.1029(3) 0.088(5) Uani 1 1 d .
C200 C -0.4315(5) 0.1344(7) 0.0786(3) 0.085(5) Uani 1 1 d .
H20E H -0.4503 0.1041 0.0764 0.102 Uiso 1 1 calc R
C201 C -0.4249(4) 0.1690(6) 0.0568(3) 0.068(4) Uani 1 1 d .
H20F H -0.4389 0.1608 0.0396 0.081 Uiso 1 1 calc R
C202 C -0.3991(4) 0.2136(6) 0.0598(2) 0.059(3) Uani 1 1 d .
H20G H -0.3949 0.2370 0.0451 0.071 Uiso 1 1 calc R
C203 C -0.3785(4) 0.2239(6) 0.0858(3) 0.066(4) Uani 1 1 d .
C204 C -0.3190(4) 0.2647(7) 0.1166(3) 0.089(5) Uani 1 1 d .
H20B H -0.3009 0.2972 0.1161 0.133 Uiso 1 1 calc R
H20C H -0.3058 0.2260 0.1185 0.133 Uiso 1 1 calc R
H20D H -0.3317 0.2707 0.1318 0.133 Uiso 1 1 calc R
C205 C -0.3430(3) 0.3086(6) 0.0723(2) 0.061(3) Uani 1 1 d .
C206 C -0.3077(4) 0.3198(7) 0.0640(3) 0.073(4) Uani 1 1 d .
H20H H -0.2866 0.2951 0.0705 0.088 Uiso 1 1 calc R
C207 C -0.3041(4) 0.3665(8) 0.0464(2) 0.072(4) Uani 1 1 d .
H20I H -0.2801 0.3752 0.0423 0.087 Uiso 1 1 calc R
C208 C -0.3356(4) 0.4014(7) 0.0346(3) 0.069(4) Uani 1 1 d .
H20J H -0.3338 0.4315 0.0218 0.082 Uiso 1 1 calc R
C209 C -0.3704(3) 0.3887(6) 0.0432(2) 0.058(3) Uani 1 1 d .
C210 C -0.3976(4) 0.4921(6) 0.0334(3) 0.076(4) Uani 1 1 d .
H21B H -0.4217 0.5122 0.0268 0.114 Uiso 1 1 calc R
H21C H -0.3796 0.5021 0.0220 0.114 Uiso 1 1 calc R
H21D H -0.3878 0.5054 0.0517 0.114 Uiso 1 1 calc R
C211 C -0.4393(3) 0.3994(5) 0.02359(19) 0.047(3) Uani 1 1 d .
C212 C -0.4723(3) 0.4358(5) 0.0194(2) 0.046(3) Uani 1 1 d .
H21H H -0.4708 0.4776 0.0231 0.055 Uiso 1 1 calc R
C213 C -0.5066(4) 0.4085(5) 0.0098(2) 0.054(3) Uani 1 1 d .
H21I H -0.5289 0.4320 0.0064 0.065 Uiso 1 1 calc R
C214 C -0.5083(3) 0.3457(5) 0.0049(2) 0.049(3) Uani 1 1 d .
H21J H -0.5318 0.3263 -0.0011 0.059 Uiso 1 1 calc R
C215 C -0.4748(3) 0.3134(4) 0.0093(2) 0.040(2) Uani 1 1 d .
C216 C -0.4456(4) 0.2259(5) -0.0110(2) 0.061(3) Uani 1 1 d .
H21E H -0.4229 0.2511 -0.0081 0.092 Uiso 1 1 calc R
H21F H -0.4570 0.2263 -0.0299 0.092 Uiso 1 1 calc R
H21G H -0.4388 0.1847 -0.0054 0.092 Uiso 1 1 calc R
C217 C -0.5087(3) 0.2149(5) 0.0031(2) 0.044(3) Uani 1 1 d .
C218 C -0.5234(4) 0.1799(5) -0.0184(2) 0.060(3) Uani 1 1 d .
H21K H -0.5102 0.1751 -0.0327 0.072 Uiso 1 1 calc R
C219 C -0.5586(4) 0.1512(5) -0.0190(2) 0.062(4) Uani 1 1 d .
H21L H -0.5696 0.1285 -0.0342 0.075 Uiso 1 1 calc R
C220 C -0.5775(4) 0.1562(6) 0.0033(2) 0.059(3) Uani 1 1 d .
H22H H -0.6008 0.1367 0.0034 0.070 Uiso 1 1 calc R
C221 C -0.5597(3) 0.1918(5) 0.0252(2) 0.051(3) Uani 1 1 d .
C222 C -0.6206(4) 0.1960(8) 0.0435(3) 0.087(5) Uani 1 1 d .
H22B H -0.6314 0.2039 0.0248 0.130 Uiso 1 1 calc R
H22C H -0.6307 0.2251 0.0548 0.130 Uiso 1 1 calc R
H22D H -0.6273 0.1552 0.0482 0.130 Uiso 1 1 calc R
C223 C -0.5560(3) 0.1926(5) 0.07323(18) 0.042(3) Uani 1 1 d .
C224 C -0.5297(5) 0.1462(5) 0.0794(3) 0.074(4) Uani 1 1 d .
H22I H -0.5235 0.1207 0.0659 0.088 Uiso 1 1 calc R
C225 C -0.5125(4) 0.1386(5) 0.1068(2) 0.057(3) Uani 1 1 d .
H22J H -0.4941 0.1081 0.1115 0.069 Uiso 1 1 calc R
C226 C -0.5223(4) 0.1754(5) 0.1267(2) 0.056(3) Uani 1 1 d .
H22K H -0.5112 0.1701 0.1449 0.067 Uiso 1 1 calc R
C227 C -0.5500(4) 0.2220(5) 0.1184(2) 0.054(3) Uani 1 1 d .
C228 C -0.6008(4) 0.2886(6) 0.1292(2) 0.072(4) Uani 1 1 d .
H22E H -0.6056 0.3163 0.1431 0.107 Uiso 1 1 calc R
H22F H -0.6196 0.2564 0.1270 0.107 Uiso 1 1 calc R
H22G H -0.6024 0.3105 0.1124 0.107 Uiso 1 1 calc R
C229 C -0.5349(5) 0.2876(5) 0.1587(2) 0.062(4) Uani 1 1 d .
C230 C -0.5502(4) 0.3264(6) 0.1766(2) 0.063(3) Uani 1 1 d .
H23D H -0.5765 0.3333 0.1750 0.076 Uiso 1 1 calc R
C231 C -0.5236(6) 0.3533(7) 0.1965(3) 0.094(5) Uani 1 1 d .
H23E H -0.5321 0.3794 0.2089 0.112 Uiso 1 1 calc R
C232 C -0.4852(6) 0.3431(6) 0.1988(2) 0.076(5) Uani 1 1 d .
H23F H -0.4674 0.3631 0.2118 0.091 Uiso 1 1 calc R
C233 C -0.4733(4) 0.3005(5) 0.1803(2) 0.050(3) Uani 1 1 d .
C234 C -0.4056(5) 0.3249(7) 0.1957(3) 0.098(6) Uani 1 1 d .
H23A H -0.4136 0.3671 0.1952 0.147 Uiso 1 1 calc R
H23B H -0.3823 0.3213 0.1886 0.147 Uiso 1 1 calc R
H23C H -0.4013 0.3106 0.2142 0.147 Uiso 1 1 calc R
C235 C -0.3580(3) 0.4372(6) 0.2999(2) 0.050(3) Uani 1 1 d .
C236 C -0.3530(4) 0.4215(6) 0.3280(2) 0.062(3) Uani 1 1 d .
H23G H -0.3297 0.4287 0.3396 0.074 Uiso 1 1 calc R
C237 C -0.3840(4) 0.3949(6) 0.3375(2) 0.065(4) Uani 1 1 d .
H23H H -0.3814 0.3841 0.3557 0.078 Uiso 1 1 calc R
C238 C -0.4182(4) 0.3848(6) 0.3203(3) 0.067(4) Uani 1 1 d .
H23I H -0.4392 0.3674 0.3263 0.081 Uiso 1 1 calc R
C239 C -0.4198(3) 0.4020(5) 0.2933(2) 0.050(3) Uani 1 1 d .
C240 C -0.4706(4) 0.3297(5) 0.2738(3) 0.065(3) Uani 1 1 d .
H24D H -0.4936 0.3265 0.2604 0.097 Uiso 1 1 calc R
H24E H -0.4763 0.3206 0.2914 0.097 Uiso 1 1 calc R
H24F H -0.4518 0.3010 0.2697 0.097 Uiso 1 1 calc R
C241 C -0.4831(3) 0.4407(5) 0.2686(2) 0.050(3) Uani 1 1 d .
C242 C -0.5215(3) 0.4322(6) 0.2598(2) 0.054(3) Uani 1 1 d .
H24J H -0.5327 0.3935 0.2586 0.065 Uiso 1 1 calc R
C243 C -0.5429(3) 0.4854(6) 0.2528(2) 0.058(3) Uani 1 1 d .
H24K H -0.5691 0.4819 0.2461 0.070 Uiso 1 1 calc R
C244 C -0.5265(3) 0.5430(6) 0.2553(2) 0.057(3) Uani 1 1 d .
H24L H -0.5413 0.5778 0.2504 0.069 Uiso 1 1 calc R
C245 C -0.4870(3) 0.5479(5) 0.2656(2) 0.044(3) Uani 1 1 d .
C246 C -0.4825(3) 0.6569(6) 0.2552(3) 0.058(3) Uani 1 1 d .
H24G H -0.4664 0.6917 0.2611 0.086 Uiso 1 1 calc R
H24H H -0.5081 0.6649 0.2581 0.086 Uiso 1 1 calc R
H24I H -0.4829 0.6496 0.2363 0.086 Uiso 1 1 calc R
C247 C -0.4295(3) 0.6046(5) 0.2854(2) 0.046(3) Uani 1 1 d .
C248 C -0.4190(3) 0.5807(6) 0.3118(2) 0.052(3) Uani 1 1 d .
H24M H -0.4374 0.5614 0.3200 0.063 Uiso 1 1 calc R
C249 C -0.3836(4) 0.5855(6) 0.3248(2) 0.057(3) Uani 1 1 d .
H24N H -0.3768 0.5693 0.3422 0.069 Uiso 1 1 calc R
C250 C -0.3562(4) 0.6144(6) 0.3130(3) 0.062(3) Uani 1 1 d .
H25G H -0.3312 0.6194 0.3224 0.074 Uiso 1 1 calc R
C251 C -0.3671(3) 0.6362(5) 0.2863(2) 0.046(3) Uani 1 1 d .
C252 C -0.3009(3) 0.6714(7) 0.2857(3) 0.069(4) Uani 1 1 d .
H25A H -0.2862 0.6943 0.2748 0.104 Uiso 1 1 calc R
H25B H -0.2910 0.6304 0.2881 0.104 Uiso 1 1 calc R
H25C H -0.2990 0.6908 0.3031 0.104 Uiso 1 1 calc R
C253 C -0.3546(3) 0.7179(6) 0.2541(2) 0.046(3) Uani 1 1 d .
C254 C -0.3377(3) 0.7769(6) 0.2595(3) 0.056(3) Uani 1 1 d .
H25H H -0.3180 0.7837 0.2742 0.067 Uiso 1 1 calc R
C255 C -0.3516(4) 0.8231(7) 0.2420(3) 0.073(4) Uani 1 1 d .
H25I H -0.3409 0.8621 0.2446 0.087 Uiso 1 1 calc R
C256 C -0.3811(3) 0.8130(5) 0.2204(2) 0.057(3) Uani 1 1 d .
H25J H -0.3905 0.8446 0.2086 0.068 Uiso 1 1 calc R
C257 C -0.3963(3) 0.7552(6) 0.2169(2) 0.050(3) Uani 1 1 d .
C258 C -0.4636(4) 0.7750(7) 0.2014(3) 0.075(4) Uani 1 1 d .
H25D H -0.4572 0.8038 0.2160 0.113 Uiso 1 1 calc R
H25E H -0.4813 0.7452 0.2060 0.113 Uiso 1 1 calc R
H25F H -0.4753 0.7963 0.1852 0.113 Uiso 1 1 calc R
C259 C -0.4301(3) 0.6992(5) 0.1762(2) 0.044(3) Uani 1 1 d .
C260 C -0.4653(3) 0.6766(5) 0.1633(2) 0.048(3) Uani 1 1 d .
H26E H -0.4882 0.6889 0.1681 0.058 Uiso 1 1 calc R
C261 C -0.4643(4) 0.6354(6) 0.1430(2) 0.062(4) Uani 1 1 d .
H26F H -0.4873 0.6199 0.1334 0.074 Uiso 1 1 calc R
C262 C -0.4311(3) 0.6166(6) 0.1366(2) 0.047(3) Uani 1 1 d .
H26G H -0.4310 0.5862 0.1236 0.056 Uiso 1 1 calc R
C263 C -0.3980(3) 0.6414(6) 0.1489(2) 0.048(3) Uani 1 1 d .
C264 C -0.3636(3) 0.6242(7) 0.1121(2) 0.067(4) Uani 1 1 d .
H26B H -0.3389 0.6114 0.1088 0.101 Uiso 1 1 calc R
H26C H -0.3695 0.6642 0.1044 0.101 Uiso 1 1 calc R
H26D H -0.3829 0.5956 0.1038 0.101 Uiso 1 1 calc R
C265 C -0.3275(4) 0.6312(7) 0.1577(2) 0.063(3) Uani 1 1 d .
C266 C -0.2969(4) 0.6641(10) 0.1507(3) 0.101(6) Uani 1 1 d .
H26H H -0.3007 0.6881 0.1351 0.121 Uiso 1 1 calc R
C267 C -0.2624(4) 0.6609(10) 0.1664(3) 0.116(8) Uani 1 1 d .
H26I H -0.2415 0.6783 0.1603 0.139 Uiso 1 1 calc R
C268 C -0.2566(4) 0.6333(9) 0.1910(3) 0.097(6) Uani 1 1 d .
H26J H -0.2327 0.6355 0.2025 0.117 Uiso 1 1 calc R
C269 C -0.2868(3) 0.6017(7) 0.1990(2) 0.063(4) Uani 1 1 d .
C270 C -0.2475(4) 0.5902(7) 0.2442(2) 0.073(4) Uani 1 1 d .
H27B H -0.2362 0.6272 0.2388 0.110 Uiso 1 1 calc R
H27C H -0.2293 0.5573 0.2454 0.110 Uiso 1 1 calc R
H27D H -0.2546 0.5962 0.2617 0.110 Uiso 1 1 calc R
C271 C -0.3018(3) 0.5225(6) 0.2303(2) 0.048(3) Uani 1 1 d .
C272 C -0.3124(3) 0.4742(6) 0.2107(2) 0.052(3) Uani 1 1 d .
H27H H -0.3079 0.4774 0.1931 0.062 Uiso 1 1 calc R
C273 C -0.3290(3) 0.4245(6) 0.2192(2) 0.060(3) Uani 1 1 d .
H27I H -0.3354 0.3925 0.2070 0.072 Uiso 1 1 calc R
C274 C -0.3369(3) 0.4179(7) 0.2440(3) 0.063(3) Uani 1 1 d .
H27J H -0.3486 0.3826 0.2491 0.075 Uiso 1 1 calc R
C275 C -0.3266(3) 0.4666(6) 0.2621(2) 0.054(3) Uani 1 1 d .
C276 C -0.2936(3) 0.4868(8) 0.3102(3) 0.085(5) Uani 1 1 d .
H27E H -0.2760 0.5062 0.3003 0.127 Uiso 1 1 calc R
H27F H -0.2812 0.4525 0.3201 0.127 Uiso 1 1 calc R
H27G H -0.3014 0.5157 0.3226 0.127 Uiso 1 1 calc R
C278 C -0.5920(4) 0.7534(6) 0.1816(2) 0.058(3) Uani 1 1 d .
C280 C -0.3259(4) 0.4474(8) 0.1271(3) 0.080(5) Uani 1 1 d .
N43 N -0.6603(2) 0.4404(4) 0.08080(18) 0.052(2) Uani 1 1 d .
N44 N -0.6097(2) 0.4260(4) 0.05718(17) 0.044(2) Uani 1 1 d .
N45 N -0.5660(2) 0.5084(4) 0.06017(15) 0.0368(19) Uani 1 1 d .
N46 N -0.5193(2) 0.5840(4) 0.06484(17) 0.048(2) Uani 1 1 d .
N47 N -0.5356(2) 0.6799(4) 0.08235(16) 0.047(2) Uani 1 1 d .
N48 N -0.5559(3) 0.7698(4) 0.10052(18) 0.059(3) Uani 1 1 d .
N49 N -0.6149(3) 0.7448(5) 0.07253(18) 0.057(3) Uani 1 1 d .
N50 N -0.6714(3) 0.7113(5) 0.04513(19) 0.066(3) Uani 1 1 d .
N51 N -0.6867(3) 0.7107(6) 0.08756(17) 0.064(3) Uani 1 1 d .
N52 N -0.7023(3) 0.7176(5) 0.13081(19) 0.061(3) Uani 1 1 d .
N53 N -0.6921(2) 0.6404(5) 0.16335(19) 0.057(3) Uani 1 1 d .
N54 N -0.6825(3) 0.5572(5) 0.19362(18) 0.054(2) Uani 1 1 d .
N55 N -0.6907(3) 0.5049(5) 0.15155(19) 0.055(3) Uani 1 1 d .
N56 N -0.7037(3) 0.4542(5) 0.1098(2) 0.064(3) Uani 1 1 d .
N57 N -0.4247(3) 0.1983(5) 0.1539(2) 0.060(3) Uani 1 1 d .
N58 N -0.4136(4) 0.1132(5) 0.1279(3) 0.092(4) Uani 1 1 d .
N59 N -0.3835(3) 0.1905(5) 0.1088(2) 0.068(3) Uani 1 1 d .
N60 N -0.3473(3) 0.2650(5) 0.09161(17) 0.055(3) Uani 1 1 d .
N61 N -0.3737(3) 0.3443(4) 0.06209(17) 0.050(2) Uani 1 1 d .
N62 N -0.4037(3) 0.4243(4) 0.0333(2) 0.054(2) Uani 1 1 d .
N63 N -0.4397(3) 0.3387(4) 0.01881(17) 0.049(2) Uani 1 1 d .
N64 N -0.4734(3) 0.2504(4) 0.00523(16) 0.046(2) Uani 1 1 d .
N65 N -0.5250(3) 0.2197(4) 0.02566(18) 0.045(2) Uani 1 1 d .
N66 N -0.5768(3) 0.2022(4) 0.04779(19) 0.052(2) Uani 1 1 d .
N67 N -0.5664(3) 0.2296(5) 0.09242(19) 0.052(2) Uani 1 1 d .
N68 N -0.5619(3) 0.2617(4) 0.13710(17) 0.055(3) Uani 1 1 d .
N69 N -0.4984(3) 0.2758(4) 0.16042(17) 0.051(2) Uani 1 1 d .
N70 N -0.4365(3) 0.2869(5) 0.17889(19) 0.062(3) Uani 1 1 d .
N71 N -0.3919(3) 0.4290(4) 0.28326(16) 0.043(2) Uani 1 1 d .
N72 N -0.4550(3) 0.3929(4) 0.27376(19) 0.051(2) Uani 1 1 d .
N73 N -0.4650(3) 0.4974(4) 0.27166(17) 0.048(2) Uani 1 1 d .
N74 N -0.4676(2) 0.6041(4) 0.27054(17) 0.043(2) Uani 1 1 d .
N75 N -0.4039(3) 0.6333(4) 0.27348(17) 0.044(2) Uani 1 1 d .
N76 N -0.3419(2) 0.6696(5) 0.27192(19) 0.052(3) Uani 1 1 d .
N77 N -0.3829(2) 0.7066(4) 0.23249(19) 0.046(2) Uani 1 1 d .
N78 N -0.4290(3) 0.7443(5) 0.19674(19) 0.054(2) Uani 1 1 d .
N79 N -0.3967(3) 0.6835(5) 0.16884(18) 0.054(2) Uani 1 1 d .
N80 N -0.3629(2) 0.6264(5) 0.14148(17) 0.057(3) Uani 1 1 d .
N81 N -0.3215(2) 0.6002(5) 0.18251(18) 0.052(2) Uani 1 1 d .
N82 N -0.2820(2) 0.5748(5) 0.22402(17) 0.048(2) Uani 1 1 d .
N83 N -0.3083(3) 0.5178(5) 0.25542(18) 0.059(3) Uani 1 1 d .
N84 N -0.3281(3) 0.4652(5) 0.29069(16) 0.051(2) Uani 1 1 d .
O4 O -0.5690(2) 0.7028(5) 0.22745(17) 0.074(3) Uani 1 1 d .
O5 O -0.5432(2) 0.6642(5) 0.18991(17) 0.068(2) Uani 1 1 d .
O6 O -0.6096(2) 0.6430(4) 0.19264(16) 0.058(2) Uani 1 1 d .
O10 O -0.3778(2) 0.4601(4) 0.15622(17) 0.068(3) Uani 1 1 d .
O11 O -0.3977(3) 0.4747(5) 0.1072(2) 0.085(3) Uani 1 1 d .
O12 O -0.3837(2) 0.3736(4) 0.12525(16) 0.062(2) Uani 1 1 d .
F21 F -0.5643(3) 0.7970(4) 0.18618(18) 0.097(3) Uani 1 1 d .
F22 F -0.6232(3) 0.7748(4) 0.18835(16) 0.088(3) Uani 1 1 d .
F23 F -0.5999(2) 0.7430(4) 0.15464(14) 0.078(2) Uani 1 1 d .
F41 F -0.3045(3) 0.4125(5) 0.1443(2) 0.111(3) Uani 1 1 d .
F42 F -0.3198(2) 0.4379(5) 0.10213(16) 0.097(3) Uani 1 1 d .
F43 F -0.3143(2) 0.5050(4) 0.13395(17) 0.083(2) Uani 1 1 d .
S1 S 0.12219(8) 0.59145(15) 0.12617(5) 0.0480(7) Uani 1 1 d .
S2 S -0.57636(8) 0.68335(16) 0.20013(6) 0.0560(8) Uani 1 1 d .
S3 S -0.07440(8) 0.35744(15) 0.20244(6) 0.0502(7) Uani 1 1 d .
S4 S -0.37725(8) 0.43878(17) 0.12878(6) 0.0569(8) Uani 1 1 d .
S5 S -0.13792(10) 0.71120(19) 0.22835(7) 0.0679(9) Uani 1 1 d .
O13 O -0.1029(3) 0.6818(6) 0.2268(2) 0.106(4) Uani 1 1 d .
O14 O -0.1666(3) 0.6700(10) 0.2356(3) 0.173(8) Uani 1 1 d .
O15 O -0.1359(5) 0.7679(7) 0.2420(3) 0.185(9) Uani 1 1 d .
F51 F -0.1353(3) 0.7689(7) 0.1844(3) 0.170(6) Uani 1 1 d .
F52 F -0.1907(3) 0.7616(5) 0.19222(19) 0.107(3) Uani 1 1 d .
F53 F -0.1643(3) 0.6857(5) 0.17766(19) 0.121(4) Uani 1 1 d .
C281 C -0.1581(4) 0.7329(7) 0.1937(3) 0.065(4) Uani 1 1 d .
S7 S 0.06829(15) 0.1273(2) 0.15011(10) 0.0994(14) Uani 1 1 d .
O19 O 0.1044(3) 0.0917(6) 0.1562(2) 0.106(4) Uani 1 1 d .
O20 O 0.0449(4) 0.1158(6) 0.1239(2) 0.129(5) Uani 1 1 d .
O21 O 0.0750(4) 0.1929(5) 0.1553(2) 0.123(5) Uani 1 1 d .
F71 F 0.0062(4) 0.1292(6) 0.1731(3) 0.157(5) Uani 1 1 d .
F72 F 0.0604(4) 0.1084(8) 0.2006(3) 0.165(6) Uani 1 1 d .
F73 F 0.0302(5) 0.0403(6) 0.1707(3) 0.182(6) Uani 1 1 d .
C283 C 0.0383(6) 0.1001(10) 0.1731(4) 0.109(6) Uani 1 1 d .
S8 S 0.36457(13) 0.3357(2) 0.23771(9) 0.0946(13) Uani 1 1 d D
O22 O 0.3705(6) 0.2812(8) 0.2532(5) 0.272(15) Uani 1 1 d D
O23 O 0.3354(4) 0.3734(8) 0.2424(5) 0.239(12) Uani 1 1 d D
O24 O 0.3991(3) 0.3624(8) 0.2330(3) 0.182(8) Uani 1 1 d D
F81 F 0.3713(4) 0.2641(9) 0.1987(4) 0.225(9) Uani 1 1 d D
F82 F 0.3387(5) 0.3430(9) 0.1878(3) 0.280(15) Uani 1 1 d D
F83 F 0.3140(3) 0.2689(6) 0.2054(3) 0.155(5) Uani 1 1 d D
C284 C 0.3466(5) 0.3017(8) 0.2077(5) 0.148(10) Uani 1 1 d D
S9 S 0.37669(14) 0.3175(2) -0.03291(10) 0.0934(13) Uani 1 1 d .
O25 O 0.3827(5) 0.2951(8) -0.0084(2) 0.172(7) Uani 1 1 d .
O26 O 0.4059(5) 0.3652(9) -0.0342(5) 0.224(11) Uani 1 1 d .
O27 O 0.3734(4) 0.2795(8) -0.0556(3) 0.150(6) Uani 1 1 d .
F91 F 0.3387(4) 0.4022(6) -0.0151(3) 0.157(3) Uani 1 1 d D
F92 F 0.3257(4) 0.3945(6) -0.0574(3) 0.157(3) Uani 1 1 d D
F93 F 0.3032(4) 0.3291(6) -0.0335(3) 0.157(3) Uani 1 1 d D
C285 C 0.3370(7) 0.3577(10) -0.0355(3) 0.157(3) Uani 1 1 d D
S10 S 0.4872(2) 0.0370(2) -0.06967(14) 0.139(2) Uani 1 1 d D
O28 O 0.4481(5) 0.0310(8) -0.0623(5) 0.233(12) Uani 1 1 d D
O29 O 0.4946(6) -0.0059(6) -0.0896(4) 0.205(9) Uani 1 1 d D
O30 O 0.4982(5) 0.0999(5) -0.0725(3) 0.164(7) Uani 1 1 d D
F101 F 0.5562(6) 0.0095(13) -0.0415(5) 0.313(16) Uani 1 1 d D
F102 F 0.5099(8) -0.0431(6) -0.0314(3) 0.281(14) Uani 1 1 d D
F103 F 0.5195(7) 0.0477(7) -0.0158(4) 0.296(15) Uani 1 1 d D
C286 C 0.5193(8) 0.0141(8) -0.0384(5) 0.40(5) Uani 1 1 d D
S11 S 0.0098(3) -0.0022(4) -0.01111(16) 0.090(3) Uani 0.50 1 d PD
O31 O 0.0009(4) 0.0559(6) -0.0066(3) 0.036(3) Uiso 0.50 1 d P
O32 O -0.0027(11) -0.0208(14) -0.0420(6) 0.165(14) Uani 0.50 1 d P
O33 O 0.0083(9) -0.0717(18) -0.0725(7) 0.20(2) Uani 0.50 1 d P
F111 F 0.0806(6) 0.0005(8) 0.0186(3) 0.120(8) Uani 0.50 1 d PD
F112 F 0.0742(8) -0.0613(8) -0.0121(4) 0.149(11) Uani 0.50 1 d PD
F113 F 0.0787(7) 0.0289(7) -0.0200(4) 0.114(7) Uani 0.50 1 d PD
C287 C 0.0636(9) -0.0090(8) -0.0057(4) 0.084(9) Uiso 0.50 1 d PD
Cl1 Cl -0.7452(3) 0.8374(8) 0.0558(3) 0.371(9) Uani 1 1 d D
Cl2 Cl -0.8177(3) 0.8665(8) 0.0350(3) 0.349(9) Uani 1 1 d D
C288 C -0.7678(5) 0.8791(12) 0.0198(10) 0.29(3) Uani 1 1 d D
H29A H -0.7660 0.8555 0.0037 0.344 Uiso 1 1 calc R
H29B H -0.7601 0.9215 0.0183 0.344 Uiso 1 1 calc R
O1W O -0.2954(5) -0.0804(7) 0.0486(3) 0.164(7) Uani 1 1 d .
O2W O 0.3277(6) 0.5463(9) 0.2968(3) 0.202(9) Uani 1 1 d .
O3W O 0.5072(3) 0.0344(4) 0.16821(14) 0.063(2) Uani 1 1 d .
O4W O 0.5549(7) -0.0846(18) 0.1637(8) 0.19(2) Uani 0.50 1 d P
O4W' O 0.5299(14) -0.0844(12) 0.1643(8) 0.20(2) Uani 0.50 1 d P
O5W O 0.5699(7) 0.5122(11) 0.3813(5) 0.103(7) Uiso 0.50 1 d P
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C8 Ag1 N1 170.8(3) . .
C8 Ag1 O7 109.1(3) . .
N1 Ag1 O7 79.2(3) . .
C8 Ag1 Ag2 47.5(2) . .
N1 Ag1 Ag2 123.4(2) . .
O7 Ag1 Ag2 152.17(19) . .
C8 Ag1 Ag3 43.4(3) . .
N1 Ag1 Ag3 136.3(3) . .
O7 Ag1 Ag3 119.19(17) . .
Ag2 Ag1 Ag3 57.85(3) . .
C8 Ag2 N11 129.3(4) . .
C8 Ag2 Ag3 45.6(3) . .
N11 Ag2 Ag3 160.0(2) . .
C8 Ag2 Ag1 45.5(2) . .
N11 Ag2 Ag1 131.9(2) . .
Ag3 Ag2 Ag1 61.95(3) . .
C8 Ag3 N5 173.2(3) . .
C8 Ag3 N7 107.3(3) . .
N5 Ag3 N7 79.1(3) . .
C8 Ag3 Ag2 49.0(2) . .
N5 Ag3 Ag2 129.0(3) . .
N7 Ag3 Ag2 127.0(2) . .
C8 Ag3 Ag1 44.5(2) . .
N5 Ag3 Ag1 128.7(2) . .
N7 Ag3 Ag1 141.70(18) . .
Ag2 Ag3 Ag1 60.20(3) . .
C12 Ag4 N15 174.5(4) . .
C12 Ag4 N27 106.4(4) . .
N15 Ag4 N27 76.4(4) . .
C12 Ag4 Ag5 47.0(3) . .
N15 Ag4 Ag5 138.0(3) . .
N27 Ag4 Ag5 95.6(2) . .
C12 Ag5 N23 158.0(3) . .
C12 Ag5 N25 128.6(3) . .
N23 Ag5 N25 73.4(3) . .
C12 Ag5 Ag6 52.1(3) . .
N23 Ag5 Ag6 110.8(2) . .
N25 Ag5 Ag6 144.4(2) . .
C12 Ag5 Ag4 47.2(3) . .
N23 Ag5 Ag4 150.6(3) . .
N25 Ag5 Ag4 84.8(2) . .
Ag6 Ag5 Ag4 76.19(3) . .
C12 Ag6 N19 152.5(3) . .
C12 Ag6 O2 97.5(3) . .
N19 Ag6 O2 109.2(3) . .
C12 Ag6 C64 116.5(4) . .
N19 Ag6 C64 76.0(4) . .
O2 Ag6 C64 79.9(3) . .
C12 Ag6 Ag5 48.3(3) . .
N19 Ag6 Ag5 104.6(2) . .
O2 Ag6 Ag5 145.57(18) . .
C64 Ag6 Ag5 115.4(2) . .
N29 Ag7 C10 167.8(4) . .
N29 Ag7 Ag9 128.2(2) . .
C10 Ag7 Ag9 47.4(3) . .
N29 Ag7 Ag8 147.7(3) . .
C10 Ag7 Ag8 43.4(3) . .
Ag9 Ag7 Ag8 57.52(3) . .
C10 Ag8 N35 169.2(4) . .
C10 Ag8 Ag9 49.0(3) . .
N35 Ag8 Ag9 138.3(2) . .
C10 Ag8 Ag7 45.4(3) . .
N35 Ag8 Ag7 142.1(2) . .
Ag9 Ag8 Ag7 59.97(3) . .
C10 Ag9 N39 173.8(4) . .
C10 Ag9 Ag8 46.1(3) . .
N39 Ag9 Ag8 130.3(2) . .
C10 Ag9 Ag7 46.7(3) . .
N39 Ag9 Ag7 138.5(2) . .
Ag8 Ag9 Ag7 62.51(3) . .
Ag2A Ag20 N21 83.1(3) . .
Ag20 Ag2A N21 70.0(3) . .
Ag20 Ag2A C70 99.2(4) . .
N21 Ag2A C70 91.9(4) . .
C7 C1 C6 119.4(9) . .
C7 C1 C2 122.4(8) . .
C6 C1 C2 117.8(9) . .
C3 C2 C1 122.0(8) . .
C2 C3 C4 120.1(9) . .
C2 C3 C9 122.6(8) . .
C4 C3 C9 117.3(9) . .
C3 C4 C5 118.8(9) . .
C6 C5 C4 120.2(8) . .
C6 C5 C11 121.0(9) . .
C4 C5 C11 118.2(9) . .
C5 C6 C1 121.0(9) . .
C8 C7 C1 175.6(11) . .
C7 C8 Ag3 136.0(8) . .
C7 C8 Ag1 128.6(8) . .
Ag3 C8 Ag1 92.0(4) . .
C7 C8 Ag2 109.7(8) . .
Ag3 C8 Ag2 85.4(4) . .
Ag1 C8 Ag2 87.0(3) . .
C10 C9 C3 179.8(12) . .
C9 C10 Ag8 150.0(9) . .
C9 C10 Ag7 110.0(8) . .
Ag8 C10 Ag7 91.2(5) . .
C9 C10 Ag9 116.5(8) . .
Ag8 C10 Ag9 84.9(4) . .
Ag7 C10 Ag9 85.9(4) . .
C12 C11 C5 174.1(11) . .
C11 C12 Ag5 144.4(9) . .
C11 C12 Ag4 123.8(8) . .
Ag5 C12 Ag4 85.7(3) . .
C11 C12 Ag6 106.3(7) . .
Ag5 C12 Ag6 79.6(3) . .
Ag4 C12 Ag6 106.8(4) . .
N1 C13 C14 123.8(11) . .
N1 C13 N14 116.2(9) . .
C14 C13 N14 119.9(10) . .
C15 C14 C13 119.8(11) . .
C14 C15 C16 117.8(10) . .
C17 C16 C15 119.1(12) . .
C16 C17 N1 124.1(12) . .
C16 C17 N2 120.1(12) . .
N1 C17 N2 115.8(10) . .
N3 C19 N2 116.7(11) . .
N3 C19 C20 120.9(10) . .
N2 C19 C20 122.3(10) . .
C21 C20 C19 116.8(11) . .
C20 C21 C22 121.5(12) . .
C23 C22 C21 115.7(11) . .
N3 C23 C22 126.5(12) . .
N3 C23 N4 114.4(15) . .
C22 C23 N4 119.1(12) . .
N5 C25 N4 115.1(12) . .
N5 C25 C26 116.6(15) . .
N4 C25 C26 128.3(13) . .
C27 C26 C25 126.6(16) . .
C26 C27 C28 117.3(15) . .
C29 C28 C27 118.2(12) . .
N5 C29 C28 124.2(12) . .
N5 C29 N6 114.8(10) . .
C28 C29 N6 121.0(11) . .
N7 C31 C32 121.6(11) . .
N7 C31 N6 116.5(9) . .
C32 C31 N6 121.9(10) . .
C33 C32 C31 121.1(12) . .
C32 C33 C34 117.5(11) . .
C33 C34 C35 119.2(11) . .
N7 C35 N8 117.4(8) . .
N7 C35 C34 122.2(10) . .
N8 C35 C34 120.4(10) . .
N9 C37 N8 117.1(9) . .
N9 C37 C38 121.5(8) . .
N8 C37 C38 121.3(9) . .
C39 C38 C37 116.5(11) . .
C38 C39 C40 122.6(11) . .
C39 C40 C41 117.2(9) . .
N9 C41 C40 122.2(10) . .
N9 C41 N10 117.0(9) . .
C40 C41 N10 120.8(8) . .
N11 C43 C44 123.0(11) . .
N11 C43 N10 116.5(10) . .
C44 C43 N10 120.5(11) . .
C43 C44 C45 119.1(12) . .
C46 C45 C44 118.7(12) . .
C45 C46 C47 117.8(12) . .
N11 C47 C46 123.4(11) . .
N11 C47 N12 114.8(10) . .
C46 C47 N12 121.7(11) . .
N13 C49 C50 124.4(12) . .
N13 C49 N12 113.3(11) . .
C50 C49 N12 122.2(10) . .
C51 C50 C49 117.8(11) . .
C52 C51 C50 119.9(11) . .
C51 C52 C53 118.2(10) . .
N13 C53 C52 123.6(9) . .
N13 C53 N14 115.5(9) . .
C52 C53 N14 120.9(9) . .
C56 C55 N15 124.1(13) . .
C56 C55 N28 120.3(13) . .
N15 C55 N28 115.6(10) . .
C55 C56 C57 116.1(16) . .
C56 C57 C58 121.1(14) . .
C59 C58 C57 120.1(15) . .
N16 C59 C58 121.5(13) . .
N16 C59 N15 120.8(11) . .
C58 C59 N15 117.6(14) . .
N17 C61 N16 116.5(11) . .
N17 C61 C62 121.2(11) . .
N16 C61 C62 122.0(11) . .
C63 C62 C61 120.0(12) . .
C62 C63 C64 117.2(12) . .
C63 C64 C65 120.1(11) . .
C63 C64 Ag6 101.3(7) . .
C65 C64 Ag6 86.1(7) . .
N17 C65 C64 121.8(12) . .
N17 C65 N18 113.5(11) . .
C64 C65 N18 124.2(11) . .
N19 C67 N18 119.8(10) . .
N19 C67 C68 119.4(13) . .
N18 C67 C68 120.5(12) . .
C69 C68 C67 120.1(15) . .
C70 C69 C68 120.0(14) . .
C69 C70 C71 118.0(13) . .
C69 C70 Ag2A 95.3(12) . .
C71 C70 Ag2A 77.4(8) . .
N19 C71 C70 124.6(11) . .
N19 C71 N20 116.2(10) . .
C70 C71 N20 119.1(11) . .
N21 C73 N20 118.3(9) . .
N21 C73 C74 123.8(9) . .
N20 C73 C74 117.3(10) . .
C75 C74 C73 115.3(10) . .
C74 C75 C76 124.0(10) . .
C75 C76 C77 116.9(10) . .
N21 C77 N22 117.8(9) . .
N21 C77 C76 120.9(10) . .
N22 C77 C76 121.2(9) . .
N23 C79 C80 120.2(11) . .
N23 C79 N22 116.7(10) . .
C80 C79 N22 123.0(12) . .
C79 C80 C81 119.9(12) . .
C82 C81 C80 119.0(12) . .
C81 C82 C83 119.9(11) . .
N23 C83 N24 116.5(10) . .
N23 C83 C82 121.6(11) . .
N24 C83 C82 122.0(10) . .
N25 C85 C86 121.8(11) . .
N25 C85 N24 116.4(10) . .
C86 C85 N24 121.3(11) . .
C85 C86 C87 115.7(11) . .
C88 C87 C86 121.4(11) . .
C89 C88 C87 118.1(12) . .
N25 C89 C88 121.5(12) . .
N25 C89 N26 115.7(10) . .
C88 C89 N26 122.8(11) . .
N27 C91 C92 122.3(12) . .
N27 C91 N26 114.8(11) . .
C92 C91 N26 122.8(12) . .
C91 C92 C93 118.6(15) . .
C92 C93 C94 120.4(15) . .
C95 C94 C93 116.1(14) . .
N27 C95 C94 123.9(14) . .
N27 C95 N28 112.5(11) . .
C94 C95 N28 123.5(14) . .
N29 C97 N42 115.3(10) . .
N29 C97 C98 122.8(11) . .
N42 C97 C98 121.7(12) . .
C99 C98 C97 118.8(12) . .
C98 C99 C100 119.8(11) . .
C101 C100 C99 119.8(12) . .
C100 C101 N29 123.2(13) . .
C100 C101 N30 121.3(12) . .
N29 C101 N30 115.4(10) . .
N31 C103 C104 122.7(12) . .
N31 C103 N30 113.7(10) . .
C104 C103 N30 123.5(11) . .
C103 C104 C105 115.4(12) . .
C106 C105 C104 123.3(12) . .
C105 C106 C107 115.5(11) . .
N31 C107 C106 123.8(10) . .
N31 C107 N32 118.3(9) . .
C106 C107 N32 117.8(10) . .
N33 C109 C110 124.0(10) . .
N33 C109 N32 114.3(10) . .
C110 C109 N32 121.6(10) . .
C111 C110 C109 116.8(10) . .
C112 C111 C110 120.2(11) . .
C111 C112 C113 118.9(11) . .
N33 C113 C112 122.0(10) . .
N33 C113 N34 114.8(10) . .
C112 C113 N34 123.2(11) . .
N35 C115 C116 121.7(10) . .
N35 C115 N34 115.7(9) . .
C116 C115 N34 122.6(10) . .
C117 C116 C115 118.2(11) . .
C116 C117 C118 123.3(11) . .
C117 C118 C119 116.0(11) . .
N35 C119 N36 115.4(9) . .
N35 C119 C118 121.6(11) . .
N36 C119 C118 122.8(10) . .
N37 C121 C122 124.1(9) . .
N37 C121 N36 113.5(9) . .
C122 C121 N36 122.4(10) . .
C121 C122 C123 116.9(10) . .
C124 C123 C122 120.3(11) . .
C123 C124 C125 118.9(11) . .
N37 C125 N38 118.9(9) . .
N37 C125 C124 122.4(10) . .
N38 C125 C124 118.7(9) . .
N39 C127 C128 123.1(13) . .
N39 C127 N38 119.2(10) . .
C128 C127 N38 117.7(10) . .
C129 C128 C127 117.3(12) . .
C128 C129 C130 122.0(11) . .
C129 C130 C131 117.6(13) . .
N39 C131 N40 118.4(10) . .
N39 C131 C130 119.9(11) . .
N40 C131 C130 121.6(12) . .
N41 C133 N40 117.4(10) . .
N41 C133 C134 120.3(10) . .
N40 C133 C134 122.2(10) . .
C135 C134 C133 118.9(10) . .
C136 C135 C134 121.7(11) . .
C135 C136 C137 116.9(11) . .
N41 C137 N42 118.4(10) . .
N41 C137 C136 122.8(10) . .
N42 C137 C136 118.7(11) . .
F11 C277 F13 108.5(11) . .
F11 C277 F12 105.9(11) . .
F13 C277 F12 106.0(9) . .
F11 C277 S1 112.8(8) . .
F13 C277 S1 112.5(9) . .
F12 C277 S1 110.7(10) . .
F33 C279 F31 104.8(10) . .
F33 C279 F32 103.0(11) . .
F31 C279 F32 104.7(10) . .
F33 C279 S3 115.7(9) . .
F31 C279 S3 114.1(10) . .
F32 C279 S3 113.3(9) . .
C13 N1 C17 115.4(9) . .
C13 N1 Ag1 124.8(8) . .
C17 N1 Ag1 117.7(8) . .
C19 N2 C17 120.4(10) . .
C19 N2 C18 117.1(10) . .
C17 N2 C18 121.7(10) . .
C19 N3 C23 118.5(11) . .
C23 N4 C25 122.6(10) . .
C23 N4 C24 118.8(11) . .
C25 N4 C24 114.3(11) . .
C29 N5 C25 116.9(11) . .
C29 N5 Ag3 113.1(8) . .
C25 N5 Ag3 129.7(9) . .
C31 N6 C30 116.5(10) . .
C31 N6 C29 113.8(8) . .
C30 N6 C29 115.5(10) . .
C31 N7 C35 118.2(9) . .
C31 N7 Ag3 104.3(7) . .
C35 N7 Ag3 135.0(7) . .
C37 N8 C35 124.5(8) . .
C37 N8 C36 119.3(8) . .
C35 N8 C36 115.1(8) . .
C37 N9 C41 119.9(9) . .
C43 N10 C41 124.1(10) . .
C43 N10 C42 116.3(9) . .
C41 N10 C42 118.8(8) . .
C47 N11 C43 117.3(10) . .
C47 N11 Ag2 116.4(8) . .
C43 N11 Ag2 126.2(7) . .
C49 N12 C48 119.6(9) . .
C49 N12 C47 115.1(10) . .
C48 N12 C47 117.3(9) . .
C49 N13 C53 115.8(10) . .
C13 N14 C53 122.3(8) . .
C13 N14 C54 118.3(9) . .
C53 N14 C54 116.3(10) . .
C55 N15 C59 120.9(11) . .
C55 N15 Ag4 112.9(8) . .
C59 N15 Ag4 121.5(8) . .
C59 N16 C61 124.3(10) . .
C59 N16 C60 115.9(11) . .
C61 N16 C60 119.7(11) . .
C61 N17 C65 119.7(11) . .
C67 N18 C65 122.6(10) . .
C67 N18 C66 119.3(10) . .
C65 N18 C66 116.1(11) . .
C67 N19 C71 117.8(10) . .
C67 N19 Ag6 126.8(8) . .
C71 N19 Ag6 115.4(7) . .
C73 N20 C71 119.2(8) . .
C73 N20 C72 119.5(9) . .
C71 N20 C72 119.1(8) . .
C73 N21 C77 118.1(9) . .
C73 N21 Ag20 114.7(6) . .
C77 N21 Ag20 113.0(7) . .
C73 N21 Ag2A 119.6(6) . .
C77 N21 Ag2A 121.0(7) . .
Ag20 N21 Ag2A 26.86(15) . .
C77 N22 C79 123.4(9) . .
C77 N22 C78 121.4(9) . .
C79 N22 C78 115.2(9) . .
C83 N23 C79 119.1(10) . .
C83 N23 Ag5 122.5(8) . .
C79 N23 Ag5 118.3(7) . .
C83 N24 C85 123.5(10) . .
C83 N24 C84 115.8(10) . .
C85 N24 C84 114.7(9) . .
C85 N25 C89 121.1(10) . .
C85 N25 Ag5 110.5(7) . .
C89 N25 Ag5 115.4(7) . .
C89 N26 C91 121.5(11) . .
C89 N26 C90 118.7(10) . .
C91 N26 C90 118.7(10) . .
C95 N27 C91 118.5(11) . .
C95 N27 Ag4 101.8(8) . .
C91 N27 Ag4 120.0(7) . .
C95 N28 C55 117.2(11) . .
C95 N28 C96 117.3(11) . .
C55 N28 C96 113.3(11) . .
C97 N29 C101 115.5(10) . .
C97 N29 Ag7 133.2(8) . .
C101 N29 Ag7 109.9(8) . .
C101 N30 C102 113.2(10) . .
C101 N30 C103 116.9(10) . .
C102 N30 C103 118.2(10) . .
C107 N31 C103 119.1(9) . .
C107 N32 C109 121.4(9) . .
C107 N32 C108 121.7(10) . .
C109 N32 C108 114.4(9) . .
C109 N33 C113 117.9(10) . .
C115 N34 C113 120.0(9) . .
C115 N34 C114 118.0(9) . .
C113 N34 C114 116.5(9) . .
C119 N35 C115 118.7(9) . .
C119 N35 Ag8 119.7(7) . .
C115 N35 Ag8 121.4(7) . .
C121 N36 C119 116.6(9) . .
C121 N36 C120 118.5(8) . .
C119 N36 C120 116.1(8) . .
C125 N37 C121 117.3(9) . .
C125 N38 C127 120.1(8) . .
C125 N38 C126 120.3(10) . .
C127 N38 C126 119.5(10) . .
C127 N39 C131 120.1(10) . .
C127 N39 Ag9 121.4(8) . .
C131 N39 Ag9 118.0(7) . .
C133 N40 C131 122.8(9) . .
C133 N40 C132 117.7(10) . .
C131 N40 C132 119.5(9) . .
C133 N41 C137 119.2(10) . .
C97 N42 C137 121.2(10) . .
C97 N42 C138 118.3(10) . .
C137 N42 C138 118.2(11) . .
S1 O2 Ag6 148.8(5) . .
S3 O7 Ag1 125.8(4) . .
C146 Ag10 N43 132.0(3) . .
C146 Ag10 Ag11 45.3(3) . .
N43 Ag10 Ag11 160.9(2) . .
C146 Ag10 Ag12 44.0(3) . .
N43 Ag10 Ag12 132.8(2) . .
Ag11 Ag10 Ag12 61.64(3) . .
C146 Ag11 N49 170.3(3) . .
C146 Ag11 N47 109.5(3) . .
N49 Ag11 N47 79.6(3) . .
C146 Ag11 Ag10 48.4(3) . .
N49 Ag11 Ag10 129.3(3) . .
N47 Ag11 Ag10 125.9(2) . .
C146 Ag11 Ag12 43.2(3) . .
N49 Ag11 Ag12 127.2(3) . .
N47 Ag11 Ag12 143.33(18) . .
Ag10 Ag11 Ag12 60.33(3) . .
C146 Ag12 N53 171.7(3) . .
C146 Ag12 O6 110.0(3) . .
N53 Ag12 O6 77.1(3) . .
C146 Ag12 Ag10 47.0(3) . .
N53 Ag12 Ag10 124.9(2) . .
O6 Ag12 Ag10 152.69(19) . .
C146 Ag12 Ag11 43.3(3) . .
N53 Ag12 Ag11 137.6(3) . .
O6 Ag12 Ag11 118.83(18) . .
Ag10 Ag12 Ag11 58.03(3) . .
C148 Ag13 N57 166.8(3) . .
C148 Ag13 Ag15 45.1(2) . .
N57 Ag13 Ag15 128.9(2) . .
C148 Ag13 Ag14 43.2(3) . .
N57 Ag13 Ag14 148.3(3) . .
Ag15 Ag13 Ag14 56.25(3) . .
C148 Ag14 N65 170.9(3) . .
C148 Ag14 Ag15 47.6(3) . .
N65 Ag14 Ag15 138.4(2) . .
C148 Ag14 Ag13 44.4(3) . .
N65 Ag14 Ag13 141.8(2) . .
Ag15 Ag14 Ag13 60.36(4) . .
C148 Ag15 N61 175.2(3) . .
C148 Ag15 O12 97.9(3) . .
N61 Ag15 O12 86.4(3) . .
C148 Ag15 Ag14 47.2(3) . .
N61 Ag15 Ag14 129.6(2) . .
O12 Ag15 Ag14 140.32(18) . .
C148 Ag15 Ag13 46.1(3) . .
N61 Ag15 Ag13 137.7(3) . .
O12 Ag15 Ag13 78.77(19) . .
Ag14 Ag15 Ag13 63.38(4) . .
C150 Ag16 N71 173.1(3) . .
C150 Ag16 N73 108.0(3) . .
N71 Ag16 N73 75.8(3) . .
C150 Ag16 Ag17 46.6(3) . .
N71 Ag16 Ag17 139.4(2) . .
N73 Ag16 Ag17 97.9(2) . .
C150 Ag17 N77 159.2(3) . .
C150 Ag17 N75 126.1(3) . .
N77 Ag17 N75 74.7(3) . .
C150 Ag17 Ag18 51.9(3) . .
N77 Ag17 Ag18 112.5(2) . .
N75 Ag17 Ag18 144.8(2) . .
C150 Ag17 Ag16 47.2(3) . .
N77 Ag17 Ag16 150.6(2) . .
N75 Ag17 Ag16 82.6(2) . .
Ag18 Ag17 Ag16 76.54(3) . .
C150 Ag18 N81 153.7(3) . .
C150 Ag18 O10 100.2(3) . .
N81 Ag18 O10 105.1(3) . .
C150 Ag18 C272 115.6(2) . .
N81 Ag18 C272 76.9(4) . .
O10 Ag18 C272 79.0(3) . .
C150 Ag18 Ag17 48.6(3) . .
N81 Ag18 Ag17 105.4(2) . .
O10 Ag18 Ag17 148.35(18) . .
C272 Ag18 Ag17 116.2(3) . .
Ag1A Ag19 N79 94.0(8) . .
Ag1A Ag19 C265 130.9(9) . .
N79 Ag19 C265 71.1(4) . .
Ag19 Ag1A N79 71.0(7) . .
C144 C139 C145 118.4(9) . .
C144 C139 C140 120.5(9) . .
C145 C139 C140 120.7(8) . .
C141 C140 C139 118.5(8) . .
C140 C141 C142 120.8(8) . .
C140 C141 C147 119.5(9) . .
C142 C141 C147 119.6(9) . .
C143 C142 C141 119.3(9) . .
C142 C143 C144 121.2(9) . .
C142 C143 C149 120.0(9) . .
C144 C143 C149 118.7(9) . .
C143 C144 C139 119.7(9) . .
C146 C145 C139 173.3(11) . .
C145 C146 Ag12 131.0(8) . .
C145 C146 Ag11 132.3(8) . .
Ag12 C146 Ag11 93.5(4) . .
C145 C146 Ag10 107.4(8) . .
Ag12 C146 Ag10 89.0(4) . .
Ag11 C146 Ag10 86.3(4) . .
C148 C147 C141 174.1(11) . .
C147 C148 Ag14 145.6(9) . .
C147 C148 Ag15 123.3(8) . .
Ag14 C148 Ag15 85.2(4) . .
C147 C148 Ag13 105.7(8) . .
Ag14 C148 Ag13 92.4(4) . .
Ag15 C148 Ag13 88.8(4) . .
C150 C149 C143 175.7(11) . .
C149 C150 Ag17 142.9(8) . .
C149 C150 Ag16 123.7(8) . .
Ag17 C150 Ag16 86.2(4) . .
C149 C150 Ag18 107.1(7) . .
Ag17 C150 Ag18 79.5(4) . .
Ag16 C150 Ag18 107.8(4) . .
N43 C151 N56 115.9(7) . .
N43 C151 C152 120.5(9) . .
N56 C151 C152 123.6(9) . .
C153 C152 C151 119.1(12) . .
C154 C153 C152 118.2(12) . .
C153 C154 C155 123.3(12) . .
C154 C155 N43 119.3(10) . .
C154 C155 N44 124.0(10) . .
N43 C155 N44 116.7(8) . .
N45 C157 C158 123.1(9) . .
N45 C157 N44 116.6(8) . .
C158 C157 N44 120.4(9) . .
C159 C158 C157 116.3(11) . .
C160 C159 C158 122.5(11) . .
C159 C160 C161 116.2(10) . .
N45 C161 N46 117.3(8) . .
N45 C161 C160 122.9(9) . .
N46 C161 C160 119.8(9) . .
N47 C163 C164 121.9(10) . .
N47 C163 N46 117.9(6) . .
C164 C163 N46 119.8(9) . .
C165 C164 C163 118.2(13) . .
C166 C165 C164 120.9(15) . .
C165 C166 C167 119.3(13) . .
N47 C167 N48 116.1(8) . .
N47 C167 C166 119.3(12) . .
N48 C167 C166 124.5(11) . .
N49 C169 C170 124.5(12) . .
N49 C169 N48 115.7(8) . .
C170 C169 N48 119.8(12) . .
C169 C170 C171 114.3(15) . .
C172 C171 C170 124.3(16) . .
C171 C172 C173 115.0(16) . .
N49 C173 N50 119.5(9) . .
N49 C173 C172 121.8(14) . .
N50 C173 C172 118.6(13) . .
N51 C175 C176 126.5(11) . .
N51 C175 N50 112.9(10) . .
C176 C175 N50 120.5(11) . .
C175 C176 C177 115.6(11) . .
C178 C177 C176 120.0(14) . .
C177 C178 C179 119.4(14) . .
N51 C179 N52 119.0(12) . .
N51 C179 C178 120.7(10) . .
N52 C179 C178 120.1(12) . .
N53 C181 N52 115.4(7) . .
N53 C181 C182 121.1(11) . .
N52 C181 C182 123.4(12) . .
C183 C182 C181 117.7(14) . .
C184 C183 C182 121.8(13) . .
C183 C184 C185 121.1(14) . .
N54 C185 N53 120.4(8) . .
N54 C185 C184 122.5(12) . .
N53 C185 C184 117.1(12) . .
N55 C187 C188 119.8(10) . .
N55 C187 N54 118.7(9) . .
C188 C187 N54 121.5(10) . .
C189 C188 C187 120.0(12) . .
C188 C189 C190 120.9(12) . .
C189 C190 C191 117.2(11) . .
N55 C191 N56 117.9(11) . .
N55 C191 C190 121.6(11) . .
N56 C191 C190 120.4(9) . .
N57 C193 C194 121.4(13) . .
N57 C193 N70 116.2(8) . .
C194 C193 N70 122.3(12) . .
C193 C194 C195 119.9(15) . .
C196 C195 C194 118.3(14) . .
C197 C196 C195 120.0(15) . .
C196 C197 N57 122.8(12) . .
C196 C197 N58 120.6(12) . .
N57 C197 N58 116.5(8) . .
C200 C199 N59 126.4(14) . .
C200 C199 N58 123.9(16) . .
N59 C199 N58 109.6(13) . .
C199 C200 C201 117.6(17) . .
C202 C201 C200 121.8(14) . .
C201 C202 C203 117.2(12) . .
C202 C203 N59 124.3(12) . .
C202 C203 N60 123.6(10) . .
N59 C203 N60 111.8(10) . .
N61 C205 N60 118.2(8) . .
N61 C205 C206 118.8(12) . .
N60 C205 C206 122.9(11) . .
C207 C206 C205 120.7(13) . .
C206 C207 C208 121.3(13) . .
C207 C208 C209 116.3(14) . .
N61 C209 C208 122.6(12) . .
N61 C209 N62 117.1(8) . .
C208 C209 N62 120.3(11) . .
N63 C211 N62 115.5(9) . .
N63 C211 C212 123.5(9) . .
N62 C211 C212 120.9(9) . .
C213 C212 C211 118.2(10) . .
C212 C213 C214 120.1(12) . .
C215 C214 C213 118.2(11) . .
C214 C215 N63 123.8(9) . .
C214 C215 N64 122.8(9) . .
N63 C215 N64 113.3(8) . .
C218 C217 N65 123.0(10) . .
C218 C217 N64 124.4(10) . .
N65 C217 N64 112.6(9) . .
C217 C218 C219 119.4(11) . .
C218 C219 C220 120.1(10) . .
C221 C220 C219 117.2(12) . .
N65 C221 N66 115.7(9) . .
N65 C221 C220 122.3(10) . .
N66 C221 C220 122.0(11) . .
N67 C223 N66 113.5(10) . .
N67 C223 C224 122.8(10) . .
N66 C223 C224 123.4(10) . .
C223 C224 C225 117.5(11) . .
C226 C225 C224 121.2(11) . .
C225 C226 C227 117.1(11) . .
N67 C227 N68 116.6(11) . .
N67 C227 C226 122.0(10) . .
N68 C227 C226 121.4(11) . .
N69 C229 C230 124.4(12) . .
N69 C229 N68 119.5(11) . .
C230 C229 N68 116.1(13) . .
C231 C230 C229 115.4(14) . .
C232 C231 C230 122.1(15) . .
C231 C232 C233 117.5(14) . .
N69 C233 N70 113.2(11) . .
N69 C233 C232 121.0(13) . .
N70 C233 C232 125.4(13) . .
N71 C235 N84 120.6(9) . .
N71 C235 C236 121.1(10) . .
N84 C235 C236 118.1(10) . .
C237 C236 C235 117.9(11) . .
C238 C237 C236 120.8(11) . .
C237 C238 C239 116.2(12) . .
N71 C239 C238 125.9(11) . .
N71 C239 N72 114.3(9) . .
C238 C239 N72 119.7(11) . .
C242 C241 N73 124.8(11) . .
C242 C241 N72 125.3(11) . .
N73 C241 N72 109.7(10) . .
C241 C242 C243 115.6(11) . .
C244 C243 C242 122.2(12) . .
C243 C244 C245 118.5(12) . .
N73 C245 N74 115.4(9) . .
N73 C245 C244 121.0(11) . .
N74 C245 C244 123.6(11) . .
N75 C247 C248 120.8(10) . .
N75 C247 N74 115.5(9) . .
C248 C247 N74 123.6(11) . .
C249 C248 C247 120.2(11) . .
C248 C249 C250 120.6(12) . .
C249 C250 C251 118.2(12) . .
N75 C251 C250 120.7(11) . .
N75 C251 N76 114.9(10) . .
C250 C251 N76 124.0(10) . .
N77 C253 N76 118.4(10) . .
N77 C253 C254 122.6(11) . .
N76 C253 C254 119.0(10) . .
C255 C254 C253 117.1(11) . .
C254 C255 C256 121.1(13) . .
C257 C256 C255 118.2(12) . .
N77 C257 C256 124.2(11) . .
N77 C257 N78 115.8(10) . .
C256 C257 N78 120.0(11) . .
N79 C259 C260 122.8(11) . .
N79 C259 N78 117.6(10) . .
C260 C259 N78 119.4(10) . .
C261 C260 C259 116.3(11) . .
C262 C261 C260 121.5(12) . .
C263 C262 C261 120.0(12) . .
C262 C263 N79 121.8(11) . .
C262 C263 N80 121.9(11) . .
N79 C263 N80 116.3(10) . .
N80 C265 C266 123.9(12) . .
N80 C265 N81 117.6(11) . .
C266 C265 N81 118.4(11) . .
N80 C265 Ag19 94.4(8) . .
C266 C265 Ag19 83.7(11) . .
N81 C265 Ag19 93.4(7) . .
C267 C266 C265 119.6(15) . .
C266 C267 C268 122.2(14) . .
C267 C268 C269 119.0(12) . .
N81 C269 N82 119.7(11) . .
N81 C269 C268 120.0(11) . .
N82 C269 C268 120.3(10) . .
N83 C271 N82 117.0(11) . .
N83 C271 C272 121.4(12) . .
N82 C271 C272 121.4(10) . .
C273 C272 C271 116.8(11) . .
C273 C272 Ag18 102.7(8) . .
C271 C272 Ag18 86.9(6) . .
C274 C273 C272 124.3(13) . .
C273 C274 C275 116.6(14) . .
N83 C275 C274 122.8(11) . .
N83 C275 N84 111.6(11) . .
C274 C275 N84 125.0(12) . .
F22 C278 F23 106.9(11) . .
F22 C278 F21 109.1(11) . .
F23 C278 F21 107.4(10) . .
F22 C278 S2 111.2(9) . .
F23 C278 S2 111.0(9) . .
F21 C278 S2 111.0(9) . .
F41 C280 F42 111.2(13) . .
F41 C280 F43 105.4(12) . .
F42 C280 F43 106.9(13) . .
F41 C280 S4 112.0(12) . .
F42 C280 S4 111.1(10) . .
F43 C280 S4 109.9(10) . .
C151 N43 C155 119.4(7) . .
C151 N43 Ag10 115.2(6) . .
C155 N43 Ag10 124.9(5) . .
C155 N44 C157 123.7(7) . .
C155 N44 C156 118.8(7) . .
C157 N44 C156 116.5(6) . .
C161 N45 C157 119.0(7) . .
C163 N46 C161 122.2(7) . .
C163 N46 C162 117.3(7) . .
C161 N46 C162 119.4(7) . .
C167 N47 C163 120.4(7) . .
C167 N47 Ag11 103.5(5) . .
C163 N47 Ag11 135.7(6) . .
C167 N48 C169 114.5(6) . .
C167 N48 C168 118.1(9) . .
C169 N48 C168 113.8(9) . .
C173 N49 C169 119.8(8) . .
C173 N49 Ag11 128.2(7) . .
C169 N49 Ag11 111.9(5) . .
C173 N50 C175 120.3(7) . .
C173 N50 C174 119.1(8) . .
C175 N50 C174 117.7(8) . .
C175 N51 C179 117.5(9) . .
C179 N52 C181 124.3(9) . .
C179 N52 C180 115.7(9) . .
C181 N52 C180 119.7(8) . .
C181 N53 C185 120.8(7) . .
C181 N53 Ag12 117.3(6) . .
C185 N53 Ag12 121.2(6) . .
C185 N54 C187 121.4(7) . .
C185 N54 C186 116.6(8) . .
C187 N54 C186 118.7(8) . .
C191 N55 C187 120.4(8) . .
C151 N56 C191 120.1(8) . .
C151 N56 C192 116.5(7) . .
C191 N56 C192 118.0(7) . .
C193 N57 C197 117.6(7) . .
C193 N57 Ag13 109.1(6) . .
C197 N57 Ag13 131.2(6) . .
C197 N58 C198 119.9(9) . .
C197 N58 C199 126.8(9) . .
C198 N58 C199 111.5(9) . .
C199 N59 C203 112.6(9) . .
C205 N60 C203 118.3(7) . .
C205 N60 C204 117.3(8) . .
C203 N60 C204 124.5(9) . .
C205 N61 C209 120.0(8) . .
C205 N61 Ag15 119.0(6) . .
C209 N61 Ag15 120.5(6) . .
C211 N62 C209 123.7(7) . .
C211 N62 C210 121.0(8) . .
C209 N62 C210 115.4(7) . .
C211 N63 C215 116.1(7) . .
C215 N64 C217 118.9(7) . .
C215 N64 C216 118.8(6) . .
C217 N64 C216 114.4(7) . .
C217 N65 C221 117.8(9) . .
C217 N65 Ag14 121.9(7) . .
C221 N65 Ag14 120.2(7) . .
C223 N66 C221 119.6(10) . .
C223 N66 C222 118.4(9) . .
C221 N66 C222 116.6(10) . .
C227 N67 C223 119.3(10) . .
C227 N68 C229 120.9(11) . .
C227 N68 C228 116.4(10) . .
C229 N68 C228 120.5(10) . .
C229 N69 C233 119.5(11) . .
C233 N70 C193 117.6(9) . .
C233 N70 C234 117.3(12) . .
C193 N70 C234 112.1(10) . .
C239 N71 C235 117.8(9) . .
C239 N71 Ag16 116.4(7) . .
C235 N71 Ag16 122.5(7) . .
C241 N72 C239 120.4(9) . .
C241 N72 C240 115.6(10) . .
C239 N72 C240 113.5(10) . .
C245 N73 C241 117.7(10) . .
C245 N73 Ag16 116.2(6) . .
C241 N73 Ag16 102.8(6) . .
C245 N74 C247 119.2(9) . .
C245 N74 C246 119.2(9) . .
C247 N74 C246 119.9(9) . .
C247 N75 C251 119.3(10) . .
C247 N75 Ag17 116.1(6) . .
C251 N75 Ag17 109.6(7) . .
C253 N76 C251 122.8(9) . .
C253 N76 C252 116.5(10) . .
C251 N76 C252 115.0(10) . .
C257 N77 C253 116.6(10) . .
C257 N77 Ag17 125.1(7) . .
C253 N77 Ag17 118.3(8) . .
C257 N78 C259 123.4(9) . .
C257 N78 C258 114.3(10) . .
C259 N78 C258 121.5(10) . .
C259 N79 C263 117.4(10) . .
C259 N79 Ag19 123.8(8) . .
C263 N79 Ag19 117.1(7) . .
C259 N79 Ag1A 114.9(8) . .
C263 N79 Ag1A 120.7(7) . .
Ag19 N79 Ag1A 15.02(18) . .
C265 N80 C263 125.8(10) . .
C265 N80 C264 116.4(9) . .
C263 N80 C264 114.9(9) . .
C269 N81 C265 120.3(11) . .
C269 N81 Ag18 125.3(9) . .
C265 N81 Ag18 114.3(7) . .
C269 N82 C271 124.8(9) . .
C269 N82 C270 118.6(10) . .
C271 N82 C270 114.6(10) . .
C271 N83 C275 118.0(11) . .
C235 N84 C275 120.8(9) . .
C235 N84 C276 120.7(9) . .
C275 N84 C276 117.9(9) . .
S2 O6 Ag12 125.1(5) . .
S4 O10 Ag18 150.4(6) . .
S4 O12 Ag15 117.0(5) . .
O3 S1 O1 115.7(5) . .
O3 S1 O2 113.8(6) . .
O1 S1 O2 113.9(5) . .
O3 S1 C277 103.8(6) . .
O1 S1 C277 105.2(6) . .
O2 S1 C277 102.5(5) . .
O4 S2 O5 114.6(5) . .
O4 S2 O6 115.3(5) . .
O5 S2 O6 114.1(5) . .
O4 S2 C278 103.2(6) . .
O5 S2 C278 104.8(6) . .
O6 S2 C278 102.6(5) . .
O9 S3 O8 116.9(5) . .
O9 S3 O7 114.4(5) . .
O8 S3 O7 114.7(5) . .
O9 S3 C279 102.3(5) . .
O8 S3 C279 103.1(6) . .
O7 S3 C279 102.6(5) . .
O11 S4 O12 113.7(6) . .
O11 S4 O10 116.7(7) . .
O12 S4 O10 113.6(5) . .
O11 S4 C280 106.2(7) . .
O12 S4 C280 103.3(7) . .
O10 S4 C280 101.2(6) . .
O15 S5 O13 117.4(9) . .
O15 S5 O14 113.3(12) . .
O13 S5 O14 113.2(10) . .
O15 S5 C281 102.3(8) . .
O13 S5 C281 105.1(6) . .
O14 S5 C281 103.3(7) . .
F51 C281 F53 108.0(14) . .
F51 C281 F52 107.2(13) . .
F53 C281 F52 107.4(12) . .
F51 C281 S5 110.2(12) . .
F53 C281 S5 112.2(10) . .
F52 C281 S5 111.6(10) . .
O20 S7 O21 112.2(8) . .
O20 S7 O19 115.4(8) . .
O21 S7 O19 111.7(8) . .
O20 S7 C283 102.6(10) . .
O21 S7 C283 107.6(10) . .
O19 S7 C283 106.4(8) . .
F71 C283 F73 107.7(19) . .
F71 C283 F72 105.0(19) . .
F73 C283 F72 105.9(17) . .
F71 C283 S7 117.1(15) . .
F73 C283 S7 113.7(17) . .
F72 C283 S7 106.4(13) . .
O23 S8 O24 118.8(9) . .
O23 S8 O22 116.8(10) . .
O24 S8 O22 113.0(9) . .
O23 S8 C284 104.0(11) . .
O24 S8 C284 103.3(8) . .
O22 S8 C284 96.5(11) . .
F82 C284 F81 102.9(15) . .
F82 C284 F83 103.6(16) . .
F81 C284 F83 104.4(15) . .
F82 C284 S8 111.1(14) . .
F81 C284 S8 113.9(17) . .
F83 C284 S8 119.3(13) . .
O25 S9 O27 121.4(11) . .
O25 S9 O26 108.0(13) . .
O27 S9 O26 109.8(13) . .
O25 S9 C285 105.3(10) . .
O27 S9 C285 108.1(9) . .
O26 S9 C285 102.4(9) . .
S9 O27 Ag21 114.1(10) . .
F92 C285 F93 101.2(17) . .
F92 C285 F91 98.5(16) . .
F93 C285 F91 100.7(17) . .
F92 C285 S9 120.0(16) . .
F93 C285 S9 119.8(16) . .
F91 C285 S9 113.0(15) . .
O29 S10 O30 118.0(8) . .
O29 S10 O28 114.2(9) . .
O30 S10 O28 112.6(9) . .
O29 S10 C286 104.7(11) . .
O30 S10 C286 102.0(10) . .
O28 S10 C286 102.8(13) . .
F103 C286 F101 106(2) . .
F103 C286 F102 104.5(18) . .
F101 C286 F102 104.6(19) . .
F103 C286 S10 118.6(19) . .
F101 C286 S10 112(2) . .
F102 C286 S10 109.2(18) . .
O31 S11 S11 68.7(10) . 3
O31 S11 O31 121.9(9) . 3
S11 S11 O31 53.1(7) 3 3
O31 S11 O32 112.2(15) . .
S11 S11 O32 134.1(17) 3 .
O31 S11 O32 108.1(12) 3 .
O31 S11 C287 108.3(9) . .
S11 S11 C287 121.3(10) 3 .
O31 S11 C287 101.8(9) 3 .
O32 S11 C287 102.4(17) . .
S11 O31 S11 58.1(9) . 3
F112 C287 F111 106(2) . .
F112 C287 F113 105.6(19) . .
F111 C287 F113 105.0(19) . .
F112 C287 S11 112(2) . .
F111 C287 S11 114.5(19) . .
F113 C287 S11 113(2) . .
Cl1 C288 Cl2 80.9(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C8 2.179(9) .
Ag1 N1 2.263(8) .
Ag1 O7 2.557(7) .
Ag1 Ag2 3.0527(13) .
Ag1 Ag3 3.1044(12) .
Ag2 C8 2.255(9) .
Ag2 N11 2.282(9) .
Ag2 Ag3 2.9783(13) .
Ag3 C8 2.135(11) .
Ag3 N5 2.208(9) .
Ag3 N7 2.561(8) .
Ag4 C12 2.137(9) .
Ag4 N15 2.240(9) .
Ag4 N27 2.567(10) .
Ag4 Ag5 2.9028(13) .
Ag5 C12 2.130(10) .
Ag5 N23 2.240(9) .
Ag5 N25 2.376(8) .
Ag5 Ag6 2.8076(12) .
Ag6 C12 2.252(10) .
Ag6 N19 2.266(9) .
Ag6 O2 2.490(8) .
Ag6 C64 2.662(10) .
Ag7 N29 2.180(10) .
Ag7 C10 2.192(12) .
Ag7 Ag9 3.0053(12) .
Ag7 Ag8 3.0792(14) .
Ag8 C10 2.118(11) .
Ag8 N35 2.199(8) .
Ag8 Ag9 2.9282(13) .
Ag9 C10 2.219(11) .
Ag9 N39 2.227(8) .
Ag20 Ag2A 1.081(5) .
Ag20 N21 2.248(8) .
Ag2A N21 2.375(9) .
Ag2A C70 2.698(15) .
C1 C7 1.390(14) .
C1 C6 1.399(13) .
C1 C2 1.410(13) .
C2 C3 1.373(13) .
C3 C4 1.396(13) .
C3 C9 1.448(14) .
C4 C5 1.425(13) .
C5 C6 1.382(13) .
C5 C11 1.454(13) .
C7 C8 1.209(14) .
C9 C10 1.212(14) .
C11 C12 1.218(13) .
C13 N1 1.333(13) .
C13 C14 1.379(14) .
C13 N14 1.420(15) .
C14 C15 1.366(17) .
C15 C16 1.397(17) .
C16 C17 1.353(15) .
C17 N1 1.370(15) .
C17 N2 1.417(15) .
C18 N2 1.470(15) .
C19 N3 1.320(13) .
C19 N2 1.393(13) .
C19 C20 1.461(18) .
C20 C21 1.389(15) .
C21 C22 1.392(15) .
C22 C23 1.37(2) .
C23 N3 1.338(16) .
C23 N4 1.408(16) .
C24 N4 1.484(14) .
C25 N5 1.370(15) .
C25 N4 1.419(18) .
C25 C26 1.43(2) .
C26 C27 1.23(2) .
C27 C28 1.399(19) .
C28 C29 1.372(17) .
C29 N5 1.332(15) .
C29 N6 1.462(15) .
C30 N6 1.442(15) .
C31 N7 1.323(13) .
C31 C32 1.398(15) .
C31 N6 1.432(14) .
C32 C33 1.369(17) .
C33 C34 1.382(17) .
C34 C35 1.402(15) .
C35 N7 1.358(13) .
C35 N8 1.401(13) .
C36 N8 1.450(14) .
C37 N9 1.319(13) .
C37 N8 1.378(11) .
C37 C38 1.434(15) .
C38 C39 1.367(14) .
C39 C40 1.373(16) .
C40 C41 1.385(14) .
C41 N9 1.353(12) .
C41 N10 1.417(14) .
C42 N10 1.488(13) .
C43 N11 1.337(14) .
C43 C44 1.370(17) .
C43 N10 1.404(13) .
C44 C45 1.383(17) .
C45 C46 1.374(18) .
C46 C47 1.401(17) .
C47 N11 1.318(13) .
C47 N12 1.458(15) .
C48 N12 1.455(15) .
C49 N13 1.342(14) .
C49 C50 1.391(17) .
C49 N12 1.437(15) .
C50 C51 1.390(17) .
C51 C52 1.357(16) .
C52 C53 1.412(15) .
C53 N13 1.351(13) .
C53 N14 1.432(13) .
C54 N14 1.478(14) .
C55 C56 1.340(17) .
C55 N15 1.355(15) .
C55 N28 1.439(15) .
C56 C57 1.40(2) .
C57 C58 1.40(2) .
C58 C59 1.374(18) .
C59 N16 1.358(17) .
C59 N15 1.380(16) .
C60 N16 1.480(16) .
C61 N17 1.321(15) .
C61 N16 1.404(15) .
C61 C62 1.445(17) .
C62 C63 1.363(17) .
C63 C64 1.404(17) .
C64 C65 1.406(16) .
C65 N17 1.330(14) .
C65 N18 1.424(15) .
C66 N18 1.462(14) .
C67 N19 1.345(13) .
C67 N18 1.384(15) .
C67 C68 1.438(19) .
C68 C69 1.38(2) .
C69 C70 1.341(19) .
C70 C71 1.386(16) .
C71 N19 1.356(14) .
C71 N20 1.442(14) .
C72 N20 1.487(13) .
C73 N21 1.334(13) .
C73 N20 1.406(12) .
C73 C74 1.431(15) .
C74 C75 1.349(15) .
C75 C76 1.368(15) .
C76 C77 1.433(14) .
C77 N21 1.354(12) .
C77 N22 1.357(13) .
C78 N22 1.508(14) .
C79 N23 1.376(15) .
C79 C80 1.387(16) .
C79 N22 1.388(13) .
C80 C81 1.391(18) .
C81 C82 1.349(18) .
C82 C83 1.400(15) .
C83 N23 1.331(14) .
C83 N24 1.391(15) .
C84 N24 1.492(13) .
C85 N25 1.326(14) .
C85 C86 1.408(16) .
C85 N24 1.432(15) .
C86 C87 1.419(17) .
C87 C88 1.378(17) .
C88 C89 1.377(16) .
C89 N25 1.346(14) .
C89 N26 1.384(15) .
C90 N26 1.430(15) .
C91 N27 1.339(16) .
C91 C92 1.361(17) .
C91 N26 1.398(15) .
C92 C93 1.36(2) .
C93 C94 1.41(2) .
C94 C95 1.365(19) .
C95 N27 1.330(15) .
C95 N28 1.428(17) .
C96 N28 1.490(17) .
C97 N29 1.379(15) .
C97 N42 1.388(15) .
C97 C98 1.403(16) .
C98 C99 1.363(17) .
C99 C100 1.387(18) .
C100 C101 1.356(16) .
C101 N29 1.387(16) .
C101 N30 1.412(16) .
C102 N30 1.437(16) .
C103 N31 1.331(13) .
C103 C104 1.383(15) .
C103 N30 1.439(15) .
C104 C105 1.387(18) .
C105 C106 1.350(17) .
C106 C107 1.389(15) .
C107 N31 1.306(13) .
C107 N32 1.416(14) .
C108 N32 1.518(16) .
C109 N33 1.328(14) .
C109 C110 1.404(16) .
C109 N32 1.427(14) .
C110 C111 1.384(16) .
C111 C112 1.375(14) .
C112 C113 1.392(16) .
C113 N33 1.350(14) .
C113 N34 1.413(13) .
C114 N34 1.452(14) .
C115 N35 1.368(12) .
C115 C116 1.391(15) .
C115 N34 1.408(13) .
C116 C117 1.345(16) .
C117 C118 1.388(17) .
C118 C119 1.420(14) .
C119 N35 1.358(13) .
C119 N36 1.420(14) .
C120 N36 1.433(12) .
C121 N37 1.362(13) .
C121 C122 1.376(14) .
C121 N36 1.410(12) .
C122 C123 1.407(15) .
C123 C124 1.345(16) .
C124 C125 1.419(15) .
C125 N37 1.325(12) .
C125 N38 1.393(13) .
C126 N38 1.433(15) .
C127 N39 1.314(13) .
C127 C128 1.413(15) .
C127 N38 1.429(15) .
C128 C129 1.356(17) .
C129 C130 1.381(19) .
C130 C131 1.436(16) .
C131 N39 1.360(14) .
C131 N40 1.379(14) .
C132 N40 1.491(14) .
C133 N41 1.312(14) .
C133 N40 1.346(13) .
C133 C134 1.445(15) .
C134 C135 1.398(16) .
C135 C136 1.322(15) .
C136 C137 1.439(16) .
C137 N41 1.373(15) .
C137 N42 1.402(13) .
C138 N42 1.454(16) .
C277 F11 1.315(14) .
C277 F13 1.335(14) .
C277 F12 1.359(16) .
C277 S1 1.818(12) .
C279 F33 1.347(14) .
C279 F31 1.368(14) .
C279 F32 1.369(14) .
C279 S3 1.752(14) .
O1 S1 1.424(8) .
O2 S1 1.428(7) .
O3 S1 1.408(9) .
O7 S3 1.443(7) .
O8 S3 1.435(7) .
O9 S3 1.424(7) .
Ag10 C146 2.252(10) .
Ag10 N43 2.275(9) .
Ag10 Ag11 3.0070(13) .
Ag10 Ag12 3.0798(13) .
Ag11 C146 2.143(11) .
Ag11 N49 2.210(9) .
Ag11 N47 2.606(8) .
Ag11 Ag12 3.1189(13) .
Ag12 C146 2.138(10) .
Ag12 N53 2.285(8) .
Ag12 O6 2.544(8) .
Ag13 C148 2.197(11) .
Ag13 N57 2.226(10) .
Ag13 Ag15 3.0486(13) .
Ag13 Ag14 3.1358(15) .
Ag14 C148 2.148(11) .
Ag14 N65 2.186(8) .
Ag14 Ag15 2.9165(13) .
Ag15 C148 2.161(10) .
Ag15 N61 2.232(9) .
Ag15 O12 2.587(8) .
Ag16 C150 2.155(10) .
Ag16 N71 2.225(8) .
Ag16 N73 2.554(8) .
Ag16 Ag17 2.9327(13) .
Ag17 C150 2.136(11) .
Ag17 N77 2.243(9) .
Ag17 N75 2.379(8) .
Ag17 Ag18 2.8004(12) .
Ag18 C150 2.243(10) .
Ag18 N81 2.267(9) .
Ag18 O10 2.453(8) .
Ag18 C272 2.659(11) .
Ag19 Ag1A 0.604(7) .
Ag19 N79 2.202(9) .
Ag19 C265 2.654(14) .
Ag1A N79 2.323(9) .
Ag21 O27 2.460(17) .
C139 C144 1.409(13) .
C139 C145 1.421(14) .
C139 C140 1.422(13) .
C140 C141 1.397(13) .
C141 C142 1.427(13) .
C141 C147 1.454(13) .
C142 C143 1.385(13) .
C143 C144 1.391(13) .
C143 C149 1.414(13) .
C145 C146 1.218(14) .
C147 C148 1.191(14) .
C149 C150 1.236(14) .
C151 N43 1.359(10) .
C151 N56 1.375(10) .
C151 C152 1.395(17) .
C152 C153 1.39(2) .
C153 C154 1.329(18) .
C154 C155 1.364(16) .
C155 N43 1.365(10) .
C155 N44 1.382(12) .
C156 N44 1.486(10) .
C157 N45 1.345(11) .
C157 C158 1.383(15) .
C157 N44 1.424(11) .
C158 C159 1.378(15) .
C159 C160 1.354(15) .
C160 C161 1.427(16) .
C161 N45 1.293(11) .
C161 N46 1.414(11) .
C162 N46 1.440(14) .
C163 N47 1.359(10) .
C163 C164 1.374(14) .
C163 N46 1.414(11) .
C164 C165 1.370(19) .
C165 C166 1.36(2) .
C166 C167 1.418(17) .
C167 N47 1.338(12) .
C167 N48 1.403(14) .
C168 N48 1.473(14) .
C169 N49 1.330(13) .
C169 C170 1.375(17) .
C169 N48 1.451(12) .
C170 C171 1.43(2) .
C171 C172 1.35(3) .
C172 C173 1.45(2) .
C173 N49 1.328(14) .
C173 N50 1.363(15) .
C174 N50 1.529(11) .
C175 N51 1.317(13) .
C175 C176 1.392(19) .
C175 N50 1.426(12) .
C176 C177 1.397(18) .
C177 C178 1.353(16) .
C178 C179 1.44(2) .
C179 N51 1.328(15) .
C179 N52 1.382(12) .
C180 N52 1.516(17) .
C181 N53 1.357(13) .
C181 N52 1.392(11) .
C181 C182 1.393(15) .
C182 C183 1.37(2) .
C183 C184 1.33(2) .
C184 C185 1.411(15) .
C185 N54 1.325(15) .
C185 N53 1.381(13) .
C186 N54 1.426(12) .
C187 N55 1.347(12) .
C187 C188 1.395(17) .
C187 N54 1.403(12) .
C188 C189 1.349(17) .
C189 C190 1.354(16) .
C190 C191 1.431(17) .
C191 N55 1.312(12) .
C191 N56 1.414(14) .
C192 N56 1.498(11) .
C193 N57 1.363(12) .
C193 C194 1.367(16) .
C193 N70 1.436(13) .
C194 C195 1.41(2) .
C195 C196 1.36(2) .
C196 C197 1.355(17) .
C197 N57 1.374(13) .
C197 N58 1.380(12) .
C198 N58 1.454(16) .
C199 C200 1.34(2) .
C199 N59 1.341(18) .
C199 N58 1.465(15) .
C200 C201 1.38(2) .
C201 C202 1.322(18) .
C202 C203 1.389(18) .
C203 N59 1.399(12) .
C203 N60 1.408(14) .
C204 N60 1.454(13) .
C205 N61 1.357(12) .
C205 N60 1.385(14) .
C205 C206 1.408(18) .
C206 C207 1.37(2) .
C207 C208 1.389(19) .
C208 C209 1.400(16) .
C209 N61 1.375(12) .
C209 N62 1.422(14) .
C210 N62 1.492(13) .
C211 N63 1.342(12) .
C211 N62 1.375(10) .
C211 C212 1.395(16) .
C212 C213 1.358(15) .
C213 C214 1.389(16) .
C214 C215 1.362(15) .
C215 N63 1.364(10) .
C215 N64 1.388(9) .
C216 N64 1.484(11) .
C217 C218 1.342(14) .
C217 N65 1.365(13) .
C217 N64 1.456(13) .
C218 C219 1.387(17) .
C219 C220 1.404(17) .
C220 C221 1.397(15) .
C221 N65 1.366(14) .
C221 N66 1.395(13) .
C222 N66 1.533(16) .
C223 N67 1.357(13) .
C223 N66 1.366(13) .
C223 C224 1.369(16) .
C224 C225 1.407(17) .
C225 C226 1.374(15) .
C226 C227 1.421(17) .
C227 N67 1.333(15) .
C227 N68 1.397(13) .
C228 N68 1.479(15) .
C229 N69 1.303(16) .
C229 C230 1.410(16) .
C229 N68 1.421(16) .
C230 C231 1.37(2) .
C231 C232 1.36(2) .
C232 C233 1.427(18) .
C233 N69 1.322(15) .
C233 N70 1.350(15) .
C234 N70 1.500(17) .
C235 N71 1.341(13) .
C235 N84 1.373(14) .
C235 C236 1.428(15) .
C236 C237 1.400(17) .
C237 C238 1.366(17) .
C238 C239 1.394(16) .
C239 N71 1.323(14) .
C239 N72 1.451(14) .
C240 N72 1.483(13) .
C241 C242 1.359(16) .
C241 N73 1.388(15) .
C241 N72 1.430(15) .
C242 C243 1.394(17) .
C243 C244 1.379(17) .
C244 C245 1.403(15) .
C245 N73 1.350(14) .
C245 N74 1.402(13) .
C246 N74 1.429(14) .
C247 N75 1.328(14) .
C247 C248 1.406(15) .
C247 N74 1.414(13) .
C248 C249 1.307(16) .
C249 C250 1.374(17) .
C250 C251 1.407(16) .
C251 N75 1.343(13) .
C251 N76 1.439(14) .
C252 N76 1.490(14) .
C253 N77 1.356(13) .
C253 N76 1.400(15) .
C253 C254 1.423(16) .
C254 C255 1.366(19) .
C255 C256 1.375(17) .
C256 C257 1.367(16) .
C257 N77 1.350(14) .
C257 N78 1.410(14) .
C258 N78 1.452(14) .
C259 N79 1.346(13) .
C259 C260 1.382(15) .
C259 N78 1.418(14) .
C260 C261 1.358(17) .
C261 C262 1.339(16) .
C262 C263 1.332(15) .
C263 N79 1.350(15) .
C263 N80 1.398(14) .
C264 N80 1.468(13) .
C265 N80 1.369(14) .
C265 C266 1.394(19) .
C265 N81 1.395(15) .
C266 C267 1.33(2) .
C267 C268 1.35(2) .
C268 C269 1.388(17) .
C269 N81 1.350(14) .
C269 N82 1.366(15) .
C270 N82 1.475(14) .
C271 N83 1.325(14) .
C271 N82 1.403(15) .
C271 C272 1.438(16) .
C272 C273 1.338(17) .
C273 C274 1.327(16) .
C274 C275 1.402(18) .
C275 N83 1.360(16) .
C275 N84 1.442(14) .
C276 N84 1.491(15) .
C278 F22 1.299(13) .
C278 F23 1.347(13) .
C278 F21 1.353(14) .
C278 S2 1.820(14) .
C280 F41 1.286(19) .
C280 F42 1.323(15) .
C280 F43 1.348(17) .
C280 S4 1.842(14) .
O4 S2 1.410(9) .
O5 S2 1.426(8) .
O6 S2 1.461(8) .
O10 S4 1.454(8) .
O11 S4 1.419(10) .
O12 S4 1.444(9) .
S5 O15 1.407(12) .
S5 O13 1.408(11) .
S5 O14 1.450(13) .
S5 C281 1.814(15) .
F51 C281 1.273(17) .
F52 C281 1.304(14) .
F53 C281 1.299(16) .
S7 O20 1.440(11) .
S7 O21 1.465(12) .
S7 O19 1.479(12) .
S7 C283 1.80(2) .
F71 C283 1.30(2) .
F72 C283 1.46(2) .
F73 C283 1.34(2) .
S8 O23 1.374(11) .
S8 O24 1.412(11) .
S8 O22 1.413(12) .
S8 C284 1.69(2) .
F81 C284 1.334(15) .
F82 C284 1.334(17) .
F83 C284 1.341(16) .
S9 O25 1.304(13) .
S9 O27 1.395(17) .
S9 O26 1.474(19) .
S9 C285 1.64(3) .
F91 C285 1.401(17) .
F92 C285 1.361(17) .
F93 C285 1.369(17) .
S10 O29 1.425(11) .
S10 O30 1.438(11) .
S10 O28 1.499(12) .
S10 C286 1.83(3) .
F101 C286 1.346(19) .
F102 C286 1.351(18) .
F103 C286 1.346(19) .
S11 O31 1.334(15) .
S11 S11 1.416(18) 3
S11 O31 1.554(15) 3
S11 O32 1.58(3) .
S11 C287 1.88(3) .
O31 S11 1.554(15) 3
F111 C287 1.274(18) .
F112 C287 1.259(18) .
F113 C287 1.274(18) .
Cl1 C288 2.05(4) .
Cl2 C288 2.06(3) .
O4W O4W' 0.89(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.926 0.173 8 3 ' '
2 0.000 0.074 0.827 8 2 ' '
3 0.250 0.473 0.424 4345 2907 ' '
4 0.500 0.426 0.327 8 2 ' '
5 0.500 0.574 0.673 8 3 ' '
6 0.750 0.014 0.926 4345 2920 ' '
