#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309081.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_4309081
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
Tetraphosphinite Resorcinarene Complexes: Silver(I) Capsule Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4666
_journal_page_last               4678
_journal_paper_doi               10.1021/ic050095b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C290 H248 Ag10 Cl24 F30 O62 P8 S18'
_chemical_formula_weight         8049.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.62(3)
_cell_angle_beta                 101.14(3)
_cell_angle_gamma                111.42(3)
_cell_formula_units_Z            1
_cell_length_a                   20.469(4)
_cell_length_b                   22.714(5)
_cell_length_c                   23.171(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8723(6)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83385
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         39678
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1168P)²+29.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                26263
_reflns_number_total             39678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050095bsi20050120_013105_3.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8723(3)
_cod_database_code               4309081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.82615(3) -0.81907(2) 0.18647(2) 0.03535(11) Uani 1 1 d . . .
Ag2 Ag -0.99488(3) -0.82296(3) 0.26816(3) 0.04760(14) Uani 1 1 d . . .
Ag3 Ag -0.39495(2) -0.53165(2) 0.80117(2) 0.03067(10) Uani 1 1 d . . .
Ag4 Ag -0.28215(3) -0.60404(2) 0.72335(3) 0.03869(12) Uani 1 1 d . . .
Ag5 Ag -0.67176(3) -0.62953(2) 0.25516(2) 0.03410(11) Uani 1 1 d . . .
P1 P -0.84739(7) -0.93614(7) 0.16080(7) 0.0229(3) Uani 1 1 d . . .
P2 P -1.04818(7) -0.91766(8) 0.29165(7) 0.0268(3) Uani 1 1 d . . .
P3 P -0.45625(7) -0.60435(7) 0.84434(7) 0.0225(3) Uani 1 1 d . . .
P4 P -0.29044(7) -0.71235(7) 0.71384(7) 0.0239(3) Uani 1 1 d . . .
O1 O -0.8240(2) -0.95458(19) 0.22121(17) 0.0242(8) Uani 1 1 d . . .
O2 O -0.98756(19) -0.9252(2) 0.34195(18) 0.0267(8) Uani 1 1 d . . .
O3 O -0.90201(19) -0.98003(18) 0.47335(18) 0.0248(8) Uani 1 1 d . . .
O4 O -0.8491(2) -1.0512(2) 0.4404(3) 0.0527(14) Uani 1 1 d . . .
O5 O -0.6770(2) -0.87000(19) 0.66513(18) 0.0265(8) Uani 1 1 d . C .
O6 O -0.7254(2) -0.8291(3) 0.7408(2) 0.0481(12) Uani 1 1 d . C .
O7 O -0.51493(19) -0.68712(19) 0.78977(17) 0.0242(8) Uani 1 1 d . . .
O8 O -0.37655(19) -0.77710(19) 0.66919(18) 0.0250(8) Uani 1 1 d . . .
O9 O -0.57049(19) -0.9634(2) 0.52936(19) 0.0276(8) Uani 1 1 d . . .
O10 O -0.6766(2) -1.0122(3) 0.5491(2) 0.0465(12) Uani 1 1 d . . .
O11 O -0.7724(2) -1.0248(2) 0.33685(19) 0.0293(8) Uani 1 1 d . D .
O12 O -0.7186(2) -1.0637(3) 0.2664(2) 0.0521(13) Uani 1 1 d . D .
C1A C -0.8350(3) -0.9274(3) 0.2804(3) 0.0226(10) Uani 1 1 d . . .
C2A C -0.7740(3) -0.8963(3) 0.3394(3) 0.0226(10) Uani 1 1 d . . .
C3A C -0.7873(3) -0.8732(3) 0.3983(3) 0.0241(11) Uani 1 1 d . . .
H3AA H -0.7464 -0.8510 0.4392 0.029 Uiso 1 1 calc R . .
C4A C -0.8574(3) -0.8811(3) 0.3999(3) 0.0225(10) Uani 1 1 d . . .
C5A C -0.9166(3) -0.9139(3) 0.3392(3) 0.0237(11) Uani 1 1 d . . .
C6A C -0.9065(3) -0.9373(3) 0.2791(3) 0.0241(11) Uani 1 1 d . . .
H6AA H -0.9474 -0.9594 0.2382 0.029 Uiso 1 1 calc R . .
C7A C -0.8717(3) -0.8555(3) 0.4641(2) 0.0215(10) Uani 1 1 d . . .
H7AA H -0.9238 -0.8913 0.4549 0.026 Uiso 1 1 calc R . .
C8A C -0.8729(3) -0.7845(3) 0.4818(3) 0.0255(11) Uani 1 1 d . . .
H8AA H -0.9029 -0.7867 0.4413 0.031 Uiso 1 1 calc R . .
H8AB H -0.8207 -0.7459 0.4979 0.031 Uiso 1 1 calc R . .
C9A C -0.9067(4) -0.7664(3) 0.5350(3) 0.0341(13) Uani 1 1 d . . .
H9AA H -0.8706 -0.7545 0.5777 0.041 Uiso 1 1 calc R . .
H9AB H -0.9534 -0.8097 0.5232 0.041 Uiso 1 1 calc R . .
C1Q C -0.9257(2) -0.70490(19) 0.5458(2) 0.0320(13) Uani 1 1 d G . .
C2Q C -0.9629(3) -0.6915(2) 0.5891(2) 0.0495(17) Uani 1 1 d G . .
H2QA H -0.9756 -0.7199 0.6111 0.059 Uiso 1 1 calc R . .
C3Q C -0.9816(3) -0.6365(3) 0.6004(2) 0.057(2) Uani 1 1 d G . .
H3QA H -1.0071 -0.6273 0.6300 0.069 Uiso 1 1 calc R . .
C4Q C -0.9631(3) -0.5949(2) 0.5682(3) 0.062(2) Uani 1 1 d G . .
H4QA H -0.9758 -0.5573 0.5759 0.075 Uiso 1 1 calc R . .
C5Q C -0.9258(3) -0.6083(2) 0.5249(3) 0.057(2) Uani 1 1 d G . .
H5QA H -0.9131 -0.5799 0.5029 0.068 Uiso 1 1 calc R . .
C6Q C -0.9072(3) -0.6633(2) 0.5137(2) 0.0465(16) Uani 1 1 d G . .
H6QA H -0.8817 -0.6725 0.4840 0.056 Uiso 1 1 calc R . .
C1E C -0.7922(2) -0.9651(2) 0.11610(19) 0.0294(12) Uani 1 1 d G . .
C2E C -0.7825(3) -1.0235(2) 0.1129(2) 0.0439(16) Uani 1 1 d G . .
H2EA H -0.8028 -1.0478 0.1363 0.053 Uiso 1 1 calc R . .
C3E C -0.7431(3) -1.0464(2) 0.0754(3) 0.057(2) Uani 1 1 d G . .
H3EA H -0.7365 -1.0863 0.0732 0.069 Uiso 1 1 calc R . .
C4E C -0.7134(3) -1.0109(3) 0.0411(2) 0.062(2) Uani 1 1 d G . .
H4EA H -0.6865 -1.0265 0.0155 0.074 Uiso 1 1 calc R . .
C5E C -0.7231(3) -0.9525(3) 0.0443(2) 0.056(2) Uani 1 1 d G . .
H5EA H -0.7028 -0.9282 0.0209 0.067 Uiso 1 1 calc R . .
C6E C -0.7625(2) -0.9296(2) 0.0818(2) 0.0389(15) Uani 1 1 d G . .
H6EA H -0.7691 -0.8897 0.0840 0.047 Uiso 1 1 calc R . .
C1F C -0.94462(15) -1.00249(17) 0.11057(18) 0.0238(11) Uani 1 1 d G . .
C2F C -0.96999(19) -1.07416(18) 0.0940(2) 0.0445(16) Uani 1 1 d G . .
H2FA H -0.9362 -1.0893 0.1102 0.053 Uiso 1 1 calc R . .
C3F C -1.0448(2) -1.12367(14) 0.0536(2) 0.0493(18) Uani 1 1 d G . .
H3FA H -1.0621 -1.1727 0.0422 0.059 Uiso 1 1 calc R . .
C4F C -1.09419(16) -1.10152(19) 0.0298(2) 0.0466(17) Uani 1 1 d G . .
H4FA H -1.1453 -1.1354 0.0022 0.056 Uiso 1 1 calc R . .
C5F C -1.06882(19) -1.0299(2) 0.0464(2) 0.056(2) Uani 1 1 d G . .
H5FA H -1.1026 -1.0147 0.0301 0.067 Uiso 1 1 calc R . .
C6F C -0.9940(2) -0.98034(15) 0.0868(2) 0.0404(15) Uani 1 1 d G . .
H6FA H -0.9767 -0.9314 0.0981 0.048 Uiso 1 1 calc R . .
C1G C -1.1058(2) -1.00700(16) 0.22395(17) 0.0304(12) Uani 1 1 d G . .
C2G C -1.1051(2) -1.0656(2) 0.22994(18) 0.0400(15) Uani 1 1 d G . .
H2GA H -1.0702 -1.0587 0.2683 0.048 Uiso 1 1 calc R . .
C3G C -1.1556(3) -1.13419(17) 0.1798(2) 0.0518(18) Uani 1 1 d G . .
H3GA H -1.1551 -1.1742 0.1838 0.062 Uiso 1 1 calc R . .
C4G C -1.2067(2) -1.14422(19) 0.12358(19) 0.055(2) Uani 1 1 d G . .
H4GA H -1.2412 -1.1911 0.0893 0.066 Uiso 1 1 calc R . .
C5G C -1.2074(2) -1.0856(3) 0.11760(18) 0.065(2) Uani 1 1 d G . .
H5GA H -1.2423 -1.0925 0.0792 0.078 Uiso 1 1 calc R . .
C6G C -1.1569(3) -1.0170(2) 0.1678(2) 0.0517(18) Uani 1 1 d G . .
H6GA H -1.1573 -0.9770 0.1637 0.062 Uiso 1 1 calc R . .
C1H C -1.10658(18) -0.90590(19) 0.33990(18) 0.0288(12) Uani 1 1 d G . .
C2H C -1.08202(17) -0.83730(16) 0.3889(2) 0.0398(15) Uani 1 1 d G . .
H2HA H -1.0364 -0.7990 0.3960 0.048 Uiso 1 1 calc R . .
C3H C -1.1242(2) -0.82469(16) 0.42769(19) 0.0458(16) Uani 1 1 d G . .
H3HA H -1.1074 -0.7778 0.4612 0.055 Uiso 1 1 calc R . .
C4H C -1.1909(2) -0.8807(2) 0.41740(19) 0.0402(15) Uani 1 1 d G . .
H4HA H -1.2197 -0.8721 0.4439 0.048 Uiso 1 1 calc R . .
C5H C -1.21547(17) -0.94928(17) 0.3684(2) 0.0327(13) Uani 1 1 d G . .
H5HA H -1.2611 -0.9875 0.3613 0.039 Uiso 1 1 calc R . .
C6H C -1.17331(19) -0.96189(15) 0.32961(17) 0.0310(12) Uani 1 1 d G . .
H6HA H -1.1901 -1.0088 0.2961 0.037 Uiso 1 1 calc R . .
C1B C -0.8335(3) -0.9206(3) 0.5206(3) 0.0232(11) Uani 1 1 d . . .
C2B C -0.8181(3) -0.8565(3) 0.5195(2) 0.0213(10) Uani 1 1 d . . .
C3B C -0.7524(3) -0.7964(3) 0.5684(3) 0.0207(10) Uani 1 1 d . . .
H3BA H -0.7399 -0.7523 0.5674 0.025 Uiso 1 1 calc R . .
C4B C -0.7044(3) -0.7976(3) 0.6185(2) 0.0220(10) Uani 1 1 d . . .
C5B C -0.7248(3) -0.8636(3) 0.6176(3) 0.0228(10) Uani 1 1 d . . .
C6B C -0.7880(3) -0.9255(3) 0.5693(3) 0.0253(11) Uani 1 1 d . . .
H6BA H -0.7998 -0.9699 0.5695 0.030 Uiso 1 1 calc R . .
C7B C -0.6333(3) -0.7322(3) 0.6733(3) 0.0209(10) Uani 1 1 d . . .
H7BA H -0.6381 -0.7293 0.7162 0.025 Uiso 1 1 calc R . .
C8B C -0.6219(3) -0.6606(3) 0.6752(3) 0.0265(11) Uani 1 1 d . . .
H8BA H -0.5694 -0.6235 0.7047 0.032 Uiso 1 1 calc R . .
H8BB H -0.6290 -0.6651 0.6301 0.032 Uiso 1 1 calc R . .
C9B C -0.6766(3) -0.6373(3) 0.7000(3) 0.0307(12) Uani 1 1 d . . .
H9BA H -0.7290 -0.6752 0.6713 0.037 Uiso 1 1 calc R . .
H9BB H -0.6684 -0.6316 0.7455 0.037 Uiso 1 1 calc R . .
C1R C -0.6675(2) -0.56748(16) 0.70028(19) 0.0301(12) Uani 1 1 d G . .
C2R C -0.6224(2) -0.5033(2) 0.75801(16) 0.0372(14) Uani 1 1 d G . .
H2RA H -0.5962 -0.5029 0.7969 0.045 Uiso 1 1 calc R . .
C3R C -0.6155(2) -0.43985(16) 0.75884(19) 0.0477(17) Uani 1 1 d G . .
H3RA H -0.5847 -0.3960 0.7983 0.057 Uiso 1 1 calc R . .
C4R C -0.6538(3) -0.44049(19) 0.7019(2) 0.0541(19) Uani 1 1 d G . .
H4RA H -0.6492 -0.3971 0.7025 0.065 Uiso 1 1 calc R . .
C5R C -0.6990(3) -0.5046(2) 0.6442(2) 0.065(2) Uani 1 1 d G . .
H5RA H -0.7252 -0.5051 0.6053 0.078 Uiso 1 1 calc R . .
C6R C -0.7058(3) -0.56811(19) 0.64338(17) 0.0473(17) Uani 1 1 d G . .
H6RA H -0.7367 -0.6119 0.6039 0.057 Uiso 1 1 calc R . .
C1I C -0.9040(3) -1.0427(3) 0.4367(3) 0.0299(12) Uani 1 1 d . . .
C2I C -0.9814(3) -1.0974(3) 0.3921(3) 0.0276(11) Uani 1 1 d . . .
C3I C -1.0027(3) -1.1665(3) 0.3470(3) 0.0348(14) Uani 1 1 d . . .
H3IA H -0.9690 -1.1857 0.3409 0.042 Uiso 1 1 calc R . .
C4I C -1.0826(3) -1.2050(3) 0.3109(3) 0.0379(14) Uani 1 1 d . . .
H4IA H -1.1081 -1.2531 0.2771 0.045 Uiso 1 1 calc R . .
C5I C -1.1176(3) -1.1661(3) 0.3299(3) 0.0368(14) Uani 1 1 d . . .
H5IA H -1.1706 -1.1837 0.3111 0.044 Uiso 1 1 calc R . .
S1 S -1.05709(8) -1.08166(8) 0.39123(8) 0.0357(3) Uani 1 1 d . . .
C1J C -0.6818(3) -0.8491(3) 0.7261(3) 0.0341(13) Uani 1 1 d D . .
C1C C -0.5057(3) -0.7179(3) 0.7300(3) 0.0216(10) Uani 1 1 d . . .
C2C C -0.5634(3) -0.7420(3) 0.6716(3) 0.0207(10) Uani 1 1 d . . .
C3C C -0.5554(3) -0.7773(3) 0.6125(3) 0.0218(10) Uani 1 1 d . . .
H3CA H -0.5941 -0.7940 0.5717 0.026 Uiso 1 1 calc R . .
C4C C -0.4938(3) -0.7893(2) 0.6102(2) 0.0201(10) Uani 1 1 d . . .
C5C C -0.4376(3) -0.7634(3) 0.6713(3) 0.0207(10) Uani 1 1 d . . .
C6C C -0.4427(3) -0.7282(3) 0.7310(3) 0.0227(11) Uani 1 1 d . . .
H6CA H -0.4040 -0.7114 0.7718 0.027 Uiso 1 1 calc R . .
C7C C -0.4846(3) -0.8269(3) 0.5456(2) 0.0214(10) Uani 1 1 d . . .
H7CA H -0.4603 -0.8560 0.5527 0.026 Uiso 1 1 calc R . .
C8C C -0.4319(3) -0.7733(3) 0.5290(3) 0.0237(11) Uani 1 1 d . . .
H8CA H -0.3848 -0.7392 0.5684 0.028 Uiso 1 1 calc R . .
H8CB H -0.4562 -0.7460 0.5183 0.028 Uiso 1 1 calc R . .
C9C C -0.4123(3) -0.8092(3) 0.4705(3) 0.0305(12) Uani 1 1 d . . .
H9CA H -0.4596 -0.8497 0.4343 0.037 Uiso 1 1 calc R . .
H9CB H -0.3802 -0.8290 0.4846 0.037 Uiso 1 1 calc R . .
C1S C -0.3715(2) -0.7608(2) 0.4428(2) 0.0314(13) Uani 1 1 d G . .
C2S C -0.3052(2) -0.7581(2) 0.4344(2) 0.0452(16) Uani 1 1 d G . .
H2SA H -0.2849 -0.7854 0.4468 0.054 Uiso 1 1 calc R . .
C3S C -0.2686(2) -0.7157(3) 0.4080(3) 0.059(2) Uani 1 1 d G . .
H3SA H -0.2233 -0.7138 0.4023 0.071 Uiso 1 1 calc R . .
C4S C -0.2983(3) -0.6759(3) 0.3899(3) 0.065(2) Uani 1 1 d G . .
H4SA H -0.2733 -0.6468 0.3719 0.078 Uiso 1 1 calc R . .
C5S C -0.3646(3) -0.6785(3) 0.3983(3) 0.061(2) Uani 1 1 d G . .
H5SA H -0.3849 -0.6513 0.3859 0.073 Uiso 1 1 calc R . .
C6S C -0.4012(2) -0.7210(2) 0.4247(2) 0.0448(16) Uani 1 1 d G . .
H6SA H -0.4465 -0.7228 0.4304 0.054 Uiso 1 1 calc R . .
C1K C -0.51958(19) -0.57939(19) 0.87854(19) 0.0277(11) Uani 1 1 d G . .
C2K C -0.5858(2) -0.62899(16) 0.8766(2) 0.0396(15) Uani 1 1 d G . .
H2KA H -0.5990 -0.6782 0.8567 0.048 Uiso 1 1 calc R . .
C3K C -0.63258(19) -0.6066(2) 0.9036(2) 0.055(2) Uani 1 1 d G . .
H3KA H -0.6778 -0.6405 0.9022 0.067 Uiso 1 1 calc R . .
C4K C -0.6132(2) -0.5346(2) 0.9326(2) 0.0513(19) Uani 1 1 d G . .
H4KA H -0.6452 -0.5193 0.9510 0.062 Uiso 1 1 calc R . .
C5K C -0.5470(2) -0.48502(17) 0.9346(2) 0.0457(17) Uani 1 1 d G . .
H5KA H -0.5338 -0.4358 0.9544 0.055 Uiso 1 1 calc R . .
C6K C -0.50020(19) -0.50740(17) 0.9075(2) 0.0350(13) Uani 1 1 d G . .
H6KA H -0.4550 -0.4735 0.9089 0.042 Uiso 1 1 calc R . .
C1L C -0.39754(18) -0.6112(2) 0.90802(18) 0.0279(12) Uani 1 1 d G . .
C2L C -0.31998(19) -0.5673(2) 0.9328(2) 0.0398(15) Uani 1 1 d G . .
H2LA H -0.2992 -0.5361 0.9151 0.048 Uiso 1 1 calc R . .
C3L C -0.27289(16) -0.5692(3) 0.9833(2) 0.055(2) Uani 1 1 d G . .
H3LA H -0.2199 -0.5393 1.0002 0.066 Uiso 1 1 calc R . .
C4L C -0.3034(2) -0.6149(3) 1.0091(2) 0.063(2) Uani 1 1 d G . .
H4LA H -0.2712 -0.6162 1.0437 0.076 Uiso 1 1 calc R . .
C5L C -0.3809(3) -0.6587(3) 0.9844(3) 0.070(3) Uani 1 1 d G . .
H5LA H -0.4017 -0.6900 1.0020 0.083 Uiso 1 1 calc R . .
C6L C -0.42801(17) -0.6568(3) 0.9338(2) 0.053(2) Uani 1 1 d G . .
H6LA H -0.4810 -0.6868 0.9169 0.064 Uiso 1 1 calc R . .
C1M C -0.2685(2) -0.7205(2) 0.78923(16) 0.0316(13) Uani 1 1 d G . .
C2M C -0.2081(2) -0.66272(18) 0.8452(2) 0.0451(16) Uani 1 1 d G . .
H2MA H -0.1793 -0.6204 0.8432 0.054 Uiso 1 1 calc R . .
C3M C -0.1898(2) -0.6668(2) 0.90417(16) 0.061(2) Uani 1 1 d G . .
H3MA H -0.1485 -0.6273 0.9424 0.074 Uiso 1 1 calc R . .
C4M C -0.2319(3) -0.7288(3) 0.90712(18) 0.063(2) Uani 1 1 d G . .
H4MA H -0.2194 -0.7316 0.9474 0.076 Uiso 1 1 calc R . .
C5M C -0.2924(3) -0.7866(2) 0.8511(2) 0.059(2) Uani 1 1 d G . .
H5MA H -0.3212 -0.8289 0.8531 0.071 Uiso 1 1 calc R . .
C6M C -0.3106(2) -0.78249(19) 0.79217(19) 0.0428(16) Uani 1 1 d G . .
H6MA H -0.3520 -0.8220 0.7539 0.051 Uiso 1 1 calc R . .
C1N C -0.2382(2) -0.74504(19) 0.66871(18) 0.0260(11) Uani 1 1 d G . .
C2N C -0.2167(2) -0.7180(2) 0.6263(2) 0.0402(15) Uani 1 1 d G . .
H2NA H -0.2280 -0.6821 0.6228 0.048 Uiso 1 1 calc R . .
C3N C -0.1786(2) -0.7435(2) 0.5889(2) 0.0485(18) Uani 1 1 d G . .
H3NA H -0.1639 -0.7250 0.5599 0.058 Uiso 1 1 calc R . .
C4N C -0.1620(2) -0.7960(2) 0.59394(19) 0.0410(15) Uani 1 1 d G . .
H4NA H -0.1359 -0.8135 0.5684 0.049 Uiso 1 1 calc R . .
C5N C -0.1835(2) -0.82308(18) 0.6364(2) 0.0325(13) Uani 1 1 d G . .
H5NA H -0.1721 -0.8590 0.6398 0.039 Uiso 1 1 calc R . .
C6N C -0.2216(2) -0.79757(19) 0.67375(18) 0.0307(12) Uani 1 1 d G . .
H6NA H -0.2363 -0.8160 0.7028 0.037 Uiso 1 1 calc R . .
C1D C -0.6043(3) -0.9459(3) 0.4835(3) 0.0240(11) Uani 1 1 d . . .
C2D C -0.5618(3) -0.8785(3) 0.4902(2) 0.0212(10) Uani 1 1 d . . .
C3D C -0.5937(3) -0.8610(3) 0.4439(3) 0.0226(10) Uani 1 1 d . . .
H3DA H -0.5668 -0.8146 0.4483 0.027 Uiso 1 1 calc R . .
C4D C -0.6632(3) -0.9084(3) 0.3913(3) 0.0217(10) Uani 1 1 d . . .
C5D C -0.7008(3) -0.9750(3) 0.3873(3) 0.0246(11) Uani 1 1 d . . .
C6D C -0.6733(3) -0.9946(3) 0.4327(3) 0.0262(11) Uani 1 1 d . . .
H6DA H -0.7011 -1.0404 0.4291 0.031 Uiso 1 1 calc R . .
C7D C -0.6963(3) -0.8889(3) 0.3407(3) 0.0238(11) Uani 1 1 d . . .
H7DA H -0.7033 -0.9236 0.2960 0.029 Uiso 1 1 calc R . .
C8D C -0.6426(3) -0.8143(3) 0.3532(3) 0.0305(12) Uani 1 1 d . . .
H8DA H -0.5923 -0.8110 0.3570 0.037 Uiso 1 1 calc R . .
H8DB H -0.6373 -0.7791 0.3963 0.037 Uiso 1 1 calc R . .
C9D C -0.6676(3) -0.7941(3) 0.2995(3) 0.0353(14) Uani 1 1 d . . .
H9DA H -0.6776 -0.8318 0.2558 0.042 Uiso 1 1 calc R . .
H9DB H -0.7157 -0.7930 0.2986 0.042 Uiso 1 1 calc R . .
C1T C -0.6104(2) -0.72243(16) 0.30903(19) 0.0350(13) Uani 1 1 d G . .
C2T C -0.5649(2) -0.6658(2) 0.37208(16) 0.0417(15) Uani 1 1 d G . .
H2TA H -0.5671 -0.6722 0.4102 0.050 Uiso 1 1 calc R . .
C3T C -0.5161(2) -0.59990(17) 0.37938(16) 0.0449(16) Uani 1 1 d G . .
H3TA H -0.4849 -0.5612 0.4225 0.054 Uiso 1 1 calc R . .
C4T C -0.5128(2) -0.59062(17) 0.3236(2) 0.0435(16) Uani 1 1 d G . .
H4TA H -0.4794 -0.5456 0.3286 0.052 Uiso 1 1 calc R . .
C5T C -0.5583(2) -0.6472(2) 0.26060(18) 0.0433(16) Uani 1 1 d G . .
H5TA H -0.5390 -0.6474 0.2241 0.052 Uiso 1 1 calc R . .
C6T C -0.6071(2) -0.71314(19) 0.25329(15) 0.0387(14) Uani 1 1 d G . .
H6TA H -0.6241 -0.7564 0.2105 0.046 Uiso 1 1 calc R . .
C1O C -0.6112(3) -0.9953(3) 0.5600(3) 0.0294(12) Uani 1 1 d . . .
C2O C -0.5634(3) -1.0038(3) 0.6087(3) 0.0258(11) Uani 1 1 d . . .
C3O C -0.5886(3) -1.0370(3) 0.6457(3) 0.0308(12) Uani 1 1 d . . .
H3OA H -0.6396 -1.0582 0.6425 0.037 Uiso 1 1 calc R . .
C4O C -0.5272(4) -1.0350(4) 0.6896(3) 0.0410(15) Uani 1 1 d . . .
H4OA H -0.5326 -1.0549 0.7193 0.049 Uiso 1 1 calc R . .
C5O C -0.4603(4) -1.0015(4) 0.6840(4) 0.0449(16) Uani 1 1 d . . .
H5OA H -0.4138 -0.9952 0.7098 0.054 Uiso 1 1 calc R . .
S3 S -0.46825(8) -0.97212(9) 0.62655(9) 0.0398(4) Uani 1 1 d . . .
C1P C -0.7736(3) -1.0664(3) 0.2778(3) 0.0335(13) Uani 1 1 d D . .
S5 S -0.97175(9) -0.76619(9) 0.14961(8) 0.0397(4) Uani 1 1 d . . .
O13 O -1.0008(4) -0.7811(4) 0.1958(4) 0.091(2) Uani 1 1 d . . .
O14 O -0.9224(3) -0.7958(3) 0.1334(3) 0.0714(17) Uani 1 1 d . . .
O15 O -0.9447(3) -0.6938(3) 0.1608(3) 0.0633(15) Uani 1 1 d . . .
C5 C -1.0555(4) -0.8167(4) 0.0739(5) 0.061(2) Uani 1 1 d . . .
F1 F -1.0808(4) -0.8841(3) 0.0534(4) 0.129(3) Uani 1 1 d . . .
F2 F -1.1075(3) -0.7975(3) 0.0828(3) 0.0836(16) Uani 1 1 d . . .
F3 F -1.0409(3) -0.8023(3) 0.0253(3) 0.0898(18) Uani 1 1 d . . .
S6 S -0.80386(8) -0.68610(8) 0.33691(8) 0.0335(3) Uani 1 1 d . . .
O16 O -0.7701(3) -0.7093(2) 0.2892(2) 0.0385(10) Uani 1 1 d . . .
O17 O -0.8643(3) -0.7437(3) 0.3370(3) 0.0506(13) Uani 1 1 d . . .
O18 O -0.8177(3) -0.6282(2) 0.3384(2) 0.0409(10) Uani 1 1 d . . .
C6 C -0.7298(4) -0.6477(3) 0.4173(3) 0.0401(15) Uani 1 1 d . . .
F4 F -0.7127(2) -0.6961(2) 0.4248(2) 0.0563(11) Uani 1 1 d . . .
F5 F -0.7524(3) -0.6217(3) 0.4660(2) 0.0603(12) Uani 1 1 d . . .
F6 F -0.6676(2) -0.5947(2) 0.4254(2) 0.0531(11) Uani 1 1 d . . .
S7 S -0.83606(8) -0.64156(8) 0.04071(7) 0.0341(3) Uani 1 1 d . . .
O19 O -0.9145(3) -0.6864(3) 0.0005(3) 0.0617(15) Uani 1 1 d . . .
O20 O -0.8035(2) -0.6667(2) 0.0817(2) 0.0411(11) Uani 1 1 d . . .
O21 O -0.8141(2) -0.5666(2) 0.0753(2) 0.0375(10) Uani 1 1 d . . .
C7 C -0.7873(5) -0.6456(4) -0.0165(4) 0.057(2) Uani 1 1 d . . .
F7 F -0.8048(4) -0.7124(3) -0.0552(3) 0.0942(19) Uani 1 1 d . . .
F8 F -0.8052(3) -0.6178(3) -0.0558(2) 0.0811(16) Uani 1 1 d . . .
F9 F -0.7130(3) -0.6088(3) 0.0151(3) 0.0712(14) Uani 1 1 d . . .
S8 S -0.40436(8) -0.55238(7) 0.64744(7) 0.0288(3) Uani 1 1 d . . .
O22 O -0.3721(3) -0.5998(2) 0.6421(2) 0.0424(11) Uani 1 1 d . . .
O23 O -0.4457(2) -0.5485(2) 0.6913(2) 0.0386(10) Uani 1 1 d . . .
O24 O -0.3547(2) -0.4842(2) 0.6544(2) 0.0402(10) Uani 1 1 d . . .
C8 C -0.4770(4) -0.5967(3) 0.5649(3) 0.0383(14) Uani 1 1 d . . .
F10 F -0.5151(3) -0.5617(2) 0.5601(2) 0.0605(12) Uani 1 1 d . . .
F11 F -0.5263(2) -0.66197(19) 0.5493(2) 0.0535(11) Uani 1 1 d . . .
F12 F -0.4453(3) -0.6015(3) 0.5198(2) 0.0670(13) Uani 1 1 d . . .
S9 S -0.38199(10) -0.27526(10) 0.94744(9) 0.0501(4) Uani 1 1 d . . .
O25 O -0.3744(3) -0.2692(4) 1.0131(3) 0.0734(18) Uani 1 1 d . . .
O26 O -0.3162(3) -0.2310(3) 0.9396(3) 0.0664(16) Uani 1 1 d . . .
O27 O -0.4225(3) -0.3477(2) 0.8936(2) 0.0482(12) Uani 1 1 d . . .
C9 C -0.4474(6) -0.2415(5) 0.9307(5) 0.072(3) Uani 1 1 d . . .
F13 F -0.4586(4) -0.2431(4) 0.8723(3) 0.099(2) Uani 1 1 d . . .
F14 F -0.5116(3) -0.2778(3) 0.9345(4) 0.097(2) Uani 1 1 d . . .
F15 F -0.4178(4) -0.1728(3) 0.9793(4) 0.115(3) Uani 1 1 d . . .
O28 O -0.7651(2) -0.7461(2) 0.1408(2) 0.0363(10) Uani 1 1 d . . .
O29 O -0.2687(2) -0.49974(19) 0.79407(19) 0.0290(8) Uani 1 1 d . . .
O30 O -0.3471(2) -0.4093(2) 0.8330(2) 0.0334(9) Uani 1 1 d . . .
O31 O -0.7875(2) -0.6079(2) 0.2313(2) 0.0371(10) Uani 1 1 d . . .
C10 C -0.1884(5) -0.5145(4) 0.5495(4) 0.0570(19) Uani 1 1 d D . .
H10A H -0.1622 -0.4623 0.5784 0.068 Uiso 1 1 calc R . .
H10B H -0.2213 -0.5243 0.5063 0.068 Uiso 1 1 calc R . .
C11 C -0.2362(4) -0.5504(4) 0.5804(4) 0.0547(19) Uani 1 1 d D . .
H11A H -0.2613 -0.6027 0.5521 0.066 Uiso 1 1 calc R . .
H11B H -0.2761 -0.5357 0.5823 0.066 Uiso 1 1 calc R . .
Cl10 Cl -0.12050(13) -0.54319(13) 0.53723(13) 0.0775(7) Uani 1 1 d D . .
Cl11 Cl -0.18306(10) -0.52936(10) 0.66204(10) 0.0537(4) Uani 1 1 d D . .
C20 C 0.0523(9) -0.5965(9) 0.8780(6) 0.138(5) Uiso 1 1 d D . .
H20A H 0.0900 -0.5613 0.8699 0.166 Uiso 1 1 calc R . .
H20B H 0.0707 -0.6304 0.8812 0.166 Uiso 1 1 calc R . .
C21 C -0.0178(8) -0.6343(8) 0.8236(6) 0.131(5) Uiso 1 1 d D . .
H21A H -0.0371 -0.6009 0.8210 0.157 Uiso 1 1 calc R . .
H21B H -0.0551 -0.6708 0.8307 0.157 Uiso 1 1 calc R . .
Cl20 Cl 0.0445(2) -0.5502(2) 0.95635(16) 0.1058(10) Uani 1 1 d D . .
Cl21 Cl -0.00775(18) -0.67507(18) 0.75025(18) 0.1270(14) Uani 1 1 d D . .
C30 C -0.8108(9) -0.4986(8) 0.7575(8) 0.135(5) Uiso 1 1 d D . .
H30A H -0.8272 -0.4996 0.7140 0.162 Uiso 1 1 calc R . .
H30B H -0.7560 -0.4651 0.7802 0.162 Uiso 1 1 calc R . .
C31 C -0.8223(7) -0.5675(7) 0.7466(6) 0.106(4) Uiso 1 1 d D . .
H31A H -0.8014 -0.5850 0.7131 0.128 Uiso 1 1 calc R . .
H31B H -0.8773 -0.6001 0.7280 0.128 Uiso 1 1 calc R . .
Cl30 Cl -0.8580(3) -0.4662(3) 0.8043(3) 0.1571(17) Uani 1 1 d D . .
Cl31 Cl -0.78170(17) -0.5715(2) 0.81710(17) 0.1155(12) Uani 1 1 d D . .
C40 C -1.0113(6) -0.6210(7) 0.0788(7) 0.108(4) Uiso 1 1 d D . .
H40A H -0.9897 -0.6420 0.1029 0.130 Uiso 1 1 calc R . .
H40B H -1.0195 -0.6467 0.0314 0.130 Uiso 1 1 calc R . .
C41 C -0.9596(8) -0.5482(7) 0.1044(6) 0.119(4) Uiso 1 1 d D . .
H41A H -0.9849 -0.5264 0.0846 0.143 Uiso 1 1 calc R . .
H41B H -0.9168 -0.5453 0.0895 0.143 Uiso 1 1 calc R . .
Cl40 Cl -1.0969(2) -0.6324(3) 0.08628(19) 0.1457(16) Uani 1 1 d D . .
Cl41 Cl -0.92236(19) -0.4962(2) 0.19220(17) 0.1244(13) Uani 1 1 d D . .
C50 C -1.0521(11) -0.6083(13) 0.2955(13) 0.101(7) Uiso 0.50 1 d PD . .
H50A H -1.0672 -0.6150 0.2495 0.121 Uiso 0.50 1 calc PR . .
H50B H -1.0174 -0.5567 0.3243 0.121 Uiso 0.50 1 calc PR . .
C51 C -1.0077(10) -0.6435(9) 0.2992(9) 0.068(5) Uiso 0.50 1 d PD . .
H51A H -0.9544 -0.6064 0.3176 0.082 Uiso 0.50 1 calc PR . .
H51B H -1.0181 -0.6759 0.2529 0.082 Uiso 0.50 1 calc PR . .
Cl50 Cl -1.1300(3) -0.6254(3) 0.3138(4) 0.0933(18) Uani 0.50 1 d PD . .
Cl51 Cl -1.0124(2) -0.6920(2) 0.34123(18) 0.0542(9) Uani 0.50 1 d PD . .
C60 C -0.4700(10) -0.1590(11) 0.7848(12) 0.093(7) Uiso 0.50 1 d PD . .
H60A H -0.4689 -0.2030 0.7573 0.111 Uiso 0.50 1 calc PR A 1
H60B H -0.4459 -0.1463 0.8318 0.111 Uiso 0.50 1 calc PR A 1
C61A C -0.5487(10) -0.1759(9) 0.7722(11) 0.098(7) Uiso 0.25 1 d PD B 1
H61A H -0.5719 -0.1915 0.7243 0.118 Uiso 0.25 1 calc PR B 1
H61B H -0.5480 -0.1297 0.7958 0.118 Uiso 0.25 1 calc PR B 1
Cl6A Cl -0.6143(5) -0.2367(5) 0.7894(5) 0.071(2) Uiso 0.25 1 d PD B 1
C61B C -0.5487(10) -0.1759(9) 0.7722(11) 0.098(7) Uiso 0.25 1 d PD B 2
H61C H -0.5754 -0.2186 0.7776 0.118 Uiso 0.25 1 calc PR B 2
H61D H -0.5739 -0.1861 0.7263 0.118 Uiso 0.25 1 calc PR B 2
Cl6B Cl -0.5522(6) -0.1039(6) 0.8279(5) 0.080(3) Uiso 0.25 1 d PD B 2
Cl60 Cl -0.4172(2) -0.0944(2) 0.7706(2) 0.0528(9) Uani 0.50 1 d PD B .
C2J C -0.6255(5) -0.8499(5) 0.7764(4) 0.025(2) Uiso 0.65 1 d PD C 1
C3J C -0.6209(8) -0.8358(8) 0.8409(7) 0.034(7) Uiso 0.65 1 d PD C 1
H3JA H -0.6525 -0.8223 0.8614 0.041 Uiso 0.65 1 calc PR C 1
C4J C -0.5596(6) -0.8453(6) 0.8711(6) 0.048(3) Uiso 0.65 1 d PD C 1
H4JA H -0.5449 -0.8377 0.9157 0.058 Uiso 0.65 1 calc PR C 1
C5J C -0.5249(6) -0.8664(7) 0.8294(5) 0.048(3) Uiso 0.65 1 d PD C 1
H5JA H -0.4841 -0.8757 0.8417 0.057 Uiso 0.65 1 calc PR C 1
S2 S -0.56177(14) -0.87432(14) 0.75357(12) 0.0481(6) Uani 0.65 1 d PD C 1
S2A S -0.6211(5) -0.8408(5) 0.8455(4) 0.045(4) Uani 0.35 1 d PD C 2
C5JA C -0.5436(9) -0.8545(10) 0.8625(8) 0.034(4) Uiso 0.35 1 d PD C 2
H5JB H -0.5218 -0.8532 0.9034 0.040 Uiso 0.35 1 calc PR C 2
C4JA C -0.5158(9) -0.8675(9) 0.8126(7) 0.034(5) Uiso 0.35 1 d PD C 2
H4JB H -0.4707 -0.8714 0.8170 0.041 Uiso 0.35 1 calc PR C 2
C3JA C -0.56177(14) -0.87432(14) 0.75357(12) 0.0481(6) Uani 0.35 1 d PD C 2
H3JB H -0.5538 -0.8864 0.7128 0.058 Uiso 0.35 1 calc PR C 2
C2JA C -0.6203(8) -0.8605(8) 0.7649(6) 0.024(5) Uiso 0.35 1 d PD C 2
C2P C -0.8573(5) -1.1145(6) 0.2357(5) 0.024(3) Uiso 0.50 1 d PD D 1
C3P C -0.92458(16) -1.11764(16) 0.24123(16) 0.0541(8) Uani 0.50 1 d PD D 1
H3PA H -0.9271 -1.0845 0.2784 0.065 Uiso 0.50 1 calc PR D 1
C4P C -0.9877(7) -1.1740(6) 0.1871(6) 0.039(3) Uiso 0.50 1 d PD D 1
H4PA H -1.0383 -1.1854 0.1837 0.047 Uiso 0.50 1 calc PR D 1
C5P C -0.9680(6) -1.2106(7) 0.1400(6) 0.037(3) Uiso 0.50 1 d PD D 1
H5PA H -1.0047 -1.2507 0.0994 0.044 Uiso 0.50 1 calc PR D 1
S4 S -0.8730(3) -1.1805(2) 0.1577(2) 0.047(2) Uani 0.50 1 d PD D 1
S4A S -0.92458(16) -1.11764(16) 0.24123(16) 0.0541(8) Uani 0.50 1 d PD D 2
C2PA C -0.8463(5) -1.1165(6) 0.2256(5) 0.024(3) Uiso 0.50 1 d PD D 2
C3PA C -0.8644(8) -1.1697(7) 0.1635(7) 0.035(8) Uiso 0.50 1 d PD D 2
H3PB H -0.8282 -1.1774 0.1462 0.042 Uiso 0.50 1 calc PR D 2
C4PA C -0.9442(7) -1.2116(7) 0.1284(7) 0.044(3) Uiso 0.50 1 d PD D 2
H4PB H -0.9675 -1.2502 0.0847 0.053 Uiso 0.50 1 calc PR D 2
C5PA C -0.9815(7) -1.1896(7) 0.1647(6) 0.041(3) Uiso 0.50 1 d PD D 2
H5PB H -1.0351 -1.2118 0.1495 0.049 Uiso 0.50 1 calc PR D 2
C70 C 0.242(3) -0.169(2) 0.761(2) 0.111(16) Uiso 0.25 1 d PD E 1
H70A H 0.2586 -0.2023 0.7678 0.133 Uiso 0.25 1 calc PR E 1
H70B H 0.1933 -0.1985 0.7227 0.133 Uiso 0.25 1 calc PR E 1
Cl70 Cl 0.2146(8) -0.1282(7) 0.8411(7) 0.100(4) Uiso 0.25 1 d PD E 1
Cl71 Cl 0.3352(5) -0.0453(4) 0.7804(4) 0.0568(18) Uiso 0.25 1 d PD E 1
C71 C 0.3013(11) -0.1261(11) 0.7343(10) 0.025(4) Uiso 0.25 1 d PD E 1
H71A H 0.3418 -0.1400 0.7352 0.030 Uiso 0.25 1 calc PR E 1
H71B H 0.2750 -0.1376 0.6881 0.030 Uiso 0.25 1 calc PR E 1
Cl72 Cl 0.3514(4) -0.0058(4) 0.8915(4) 0.115(2) Uiso 0.50 1 d PD F 2
Cl73 Cl 0.1856(3) -0.1476(3) 0.8024(3) 0.0880(15) Uiso 0.50 1 d PD F 2
C72 C 0.3106(9) -0.0349(8) 0.8025(7) 0.058(4) Uiso 0.50 1 d PD F 2
H72A H 0.2829 -0.0087 0.7955 0.070 Uiso 0.50 1 calc PR F 2
H72B H 0.3516 -0.0234 0.7851 0.070 Uiso 0.50 1 calc PR F 2
C73 C 0.2536(12) -0.1195(12) 0.7625(12) 0.103(7) Uiso 0.50 1 d PD F 2
H73A H 0.2833 -0.1458 0.7604 0.124 Uiso 0.50 1 calc PR F 2
H73B H 0.2253 -0.1322 0.7164 0.124 Uiso 0.50 1 calc PR F 2
Cl81 Cl -0.6663(7) -0.1857(6) 0.9991(6) 0.090(3) Uiso 0.25 1 d PD G 3
Cl80 Cl -0.6626(7) -0.2848(7) 0.8521(7) 0.101(4) Uiso 0.25 1 d PD G 3
C80 C -0.7355(18) -0.274(2) 0.875(2) 0.087(12) Uiso 0.25 1 d PD G 3
H80A H -0.7698 -0.2795 0.8344 0.104 Uiso 0.25 1 calc PR G 3
H80B H -0.7629 -0.3172 0.8792 0.104 Uiso 0.25 1 calc PR G 3
C81 C -0.735(2) -0.215(3) 0.9305(14) 0.116(17) Uiso 0.25 1 d PD G 3
H80C H -0.7834 -0.2327 0.9366 0.139 Uiso 0.25 1 calc PR G 3
H80D H -0.7287 -0.1757 0.9194 0.139 Uiso 0.25 1 calc PR G 3
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'
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
P1 Ag1 O28 127.74(12) . . ?
P1 Ag1 O16 133.74(11) . . ?
O28 Ag1 O16 85.90(15) . . ?
P1 Ag1 O14 121.64(16) . . ?
O28 Ag1 O14 75.29(19) . . ?
O16 Ag1 O14 94.70(19) . . ?
O13 Ag2 P2 147.4(2) . . ?
O13 Ag2 O17 97.6(2) . . ?
P2 Ag2 O17 112.99(12) . . ?
P3 Ag3 O30 133.59(11) . . ?
P3 Ag3 O23 124.74(11) . . ?
O30 Ag3 O23 85.37(15) . . ?
P3 Ag3 O29 128.71(10) . . ?
O30 Ag3 O29 78.30(14) . . ?
O23 Ag3 O29 90.42(14) . . ?
O29 Ag4 P4 143.31(11) . . ?
O29 Ag4 O22 85.57(15) . . ?
P4 Ag4 O22 121.21(12) . . ?
O24 Ag5 C5T 113.05(15) 2_446 . ?
O24 Ag5 O30 99.85(14) 2_446 2_446 ?
C5T Ag5 O30 88.43(12) . 2_446 ?
O24 Ag5 O31 70.58(15) 2_446 . ?
C5T Ag5 O31 169.78(12) . . ?
O30 Ag5 O31 81.47(14) 2_446 . ?
O24 Ag5 C6T 130.01(13) 2_446 . ?
O30 Ag5 C6T 107.69(13) 2_446 . ?
O31 Ag5 C6T 152.92(12) . . ?
O1 P1 C1F 105.23(19) . . ?
O1 P1 C1E 97.39(19) . . ?
C1F P1 C1E 105.4(2) . . ?
O1 P1 Ag1 119.03(15) . . ?
C1F P1 Ag1 112.95(13) . . ?
C1E P1 Ag1 114.93(13) . . ?
O2 P2 C1G 104.1(2) . . ?
O2 P2 C1H 99.0(2) . . ?
C1G P2 C1H 104.47(19) . . ?
O2 P2 Ag2 114.61(15) . . ?
C1G P2 Ag2 119.18(15) . . ?
C1H P2 Ag2 113.11(14) . . ?
O7 P3 C1K 99.94(19) . . ?
O7 P3 C1L 104.1(2) . . ?
C1K P3 C1L 105.4(2) . . ?
O7 P3 Ag3 115.08(14) . . ?
C1K P3 Ag3 113.35(14) . . ?
C1L P3 Ag3 117.06(13) . . ?
O8 P4 C1N 101.13(19) . . ?
O8 P4 C1M 103.3(2) . . ?
C1N P4 C1M 105.9(2) . . ?
O8 P4 Ag4 110.79(15) . . ?
C1N P4 Ag4 115.93(13) . . ?
C1M P4 Ag4 117.77(15) . . ?
C1A O1 P1 123.1(3) . . ?
C5A O2 P2 122.8(3) . . ?
C1I O3 C1B 120.5(4) . . ?
C1J O5 C5B 116.5(4) . . ?
C1C O7 P3 120.5(3) . . ?
C5C O8 P4 119.6(3) . . ?
C1O O9 C1D 120.4(4) . . ?
C1P O11 C5D 116.9(4) . . ?
C6A C1A O1 119.9(4) . . ?
C6A C1A C2A 122.3(5) . . ?
O1 C1A C2A 117.6(5) . . ?
C1A C2A C3A 116.8(5) . . ?
C1A C2A C7D 122.4(5) . . ?
C3A C2A C7D 120.8(4) . . ?
C4A C3A C2A 123.3(5) . . ?
C3A C4A C5A 117.2(5) . . ?
C3A C4A C7A 123.3(5) . . ?
C5A C4A C7A 119.5(5) . . ?
C6A C5A C4A 122.0(5) . . ?
C6A C5A O2 121.7(4) . . ?
C4A C5A O2 116.2(5) . . ?
C1A C6A C5A 118.4(5) . . ?
C4A C7A C8A 111.0(4) . . ?
C4A C7A C2B 111.2(4) . . ?
C8A C7A C2B 115.1(4) . . ?
C7A C8A C9A 112.5(5) . . ?
C8A C9A C1Q 116.4(5) . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C9A 117.9(3) . . ?
C6Q C1Q C9A 122.1(3) . . ?
C1Q C2Q C3Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P1 121.6(2) . . ?
C6E C1E P1 118.3(2) . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P1 122.0(2) . . ?
C6F C1F P1 118.0(2) . . ?
C1F C2F C3F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G P2 121.3(2) . . ?
C6G C1G P2 118.4(2) . . ?
C3G C2G C1G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P2 117.1(2) . . ?
C6H C1H P2 122.9(2) . . ?
C3H C2H C1H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C6B C1B C2B 122.3(5) . . ?
C6B C1B O3 120.8(4) . . ?
C2B C1B O3 116.5(4) . . ?
C1B C2B C3B 117.1(5) . . ?
C1B C2B C7A 119.2(4) . . ?
C3B C2B C7A 123.6(5) . . ?
C4B C3B C2B 123.4(5) . . ?
C3B C4B C5B 116.1(5) . . ?
C3B C4B C7B 124.2(5) . . ?
C5B C4B C7B 119.7(5) . . ?
C6B C5B C4B 123.2(5) . . ?
C6B C5B O5 117.0(4) . . ?
C4B C5B O5 119.6(4) . . ?
C5B C6B C1B 117.7(5) . . ?
C4B C7B C2C 110.7(4) . . ?
C4B C7B C8B 115.4(4) . . ?
C2C C7B C8B 110.9(4) . . ?
C9B C8B C7B 112.3(4) . . ?
C1R C9B C8B 112.9(4) . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C9B 119.9(3) . . ?
C6R C1R C9B 120.0(3) . . ?
C1R C2R C3R 120.0 . . ?
C4R C3R C2R 120.0 . . ?
C3R C4R C5R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
O4 C1I O3 123.9(5) . . ?
O4 C1I C2I 125.2(5) . . ?
O3 C1I C2I 110.9(5) . . ?
C3I C2I C1I 125.5(5) . . ?
C3I C2I S1 112.1(4) . . ?
C1I C2I S1 122.4(4) . . ?
C2I C3I C4I 110.7(5) . . ?
C5I C4I C3I 112.9(5) . . ?
C4I C5I S1 112.8(4) . . ?
C5I S1 C2I 91.5(3) . . ?
O6 C1J O5 124.7(5) . . ?
O6 C1J C2J 120.5(6) . . ?
O5 C1J C2J 114.8(6) . . ?
O6 C1J C2JA 133.2(7) . . ?
O5 C1J C2JA 102.2(6) . . ?
C2C C1C C6C 122.4(5) . . ?
C2C C1C O7 117.8(4) . . ?
C6C C1C O7 119.5(4) . . ?
C1C C2C C3C 116.8(5) . . ?
C1C C2C C7B 120.4(5) . . ?
C3C C2C C7B 122.8(4) . . ?
C4C C3C C2C 123.4(5) . . ?
C3C C4C C5C 116.6(5) . . ?
C3C C4C C7C 123.3(5) . . ?
C5C C4C C7C 120.1(4) . . ?
C6C C5C O8 121.0(4) . . ?
C6C C5C C4C 122.3(5) . . ?
O8 C5C C4C 116.7(4) . . ?
C5C C6C C1C 118.5(5) . . ?
C2D C7C C8C 113.7(4) . . ?
C2D C7C C4C 110.2(4) . . ?
C8C C7C C4C 111.3(4) . . ?
C7C C8C C9C 112.4(4) . . ?
C8C C9C C1S 115.5(4) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C9C 119.5(3) . . ?
C6S C1S C9C 120.5(3) . . ?
C3S C2S C1S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K P3 122.6(2) . . ?
C6K C1K P3 117.4(2) . . ?
C3K C2K C1K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L P3 118.1(2) . . ?
C6L C1L P3 121.9(2) . . ?
C3L C2L C1L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C6L C5L C4L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M P4 118.3(2) . . ?
C6M C1M P4 121.7(2) . . ?
C3M C2M C1M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N P4 118.2(2) . . ?
C6N C1N P4 121.8(2) . . ?
C3N C2N C1N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C5N C4N C3N 120.0 . . ?
C4N C5N C6N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C6D C1D C2D 122.5(5) . . ?
C6D C1D O9 121.6(5) . . ?
C2D C1D O9 115.9(4) . . ?
C1D C2D C3D 116.6(5) . . ?
C1D C2D C7C 121.1(5) . . ?
C3D C2D C7C 122.4(4) . . ?
C4D C3D C2D 123.3(5) . . ?
C5D C4D C3D 116.4(5) . . ?
C5D C4D C7D 121.1(5) . . ?
C3D C4D C7D 122.5(5) . . ?
C6D C5D C4D 123.0(5) . . ?
C6D C5D O11 117.4(5) . . ?
C4D C5D O11 119.5(5) . . ?
C1D C6D C5D 118.3(5) . . ?
C4D C7D C8D 111.4(4) . . ?
C4D C7D C2A 110.8(4) . . ?
C8D C7D C2A 111.6(4) . . ?
C7D C8D C9D 114.6(5) . . ?
C1T C9D C8D 114.3(4) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C9D 121.1(3) . . ?
C6T C1T C9D 118.8(3) . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T Ag5 82.10(17) . . ?
C4T C5T Ag5 95.81(19) . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T Ag5 66.93(16) . . ?
C1T C6T Ag5 103.07(17) . . ?
O10 C1O O9 124.2(5) . . ?
O10 C1O C2O 125.1(5) . . ?
O9 C1O C2O 110.7(4) . . ?
C3O C2O C1O 124.7(5) . . ?
C3O C2O S3 112.5(4) . . ?
C1O C2O S3 122.7(4) . . ?
C2O C3O C4O 110.5(5) . . ?
C5O C4O C3O 112.5(6) . . ?
C4O C5O S3 113.1(5) . . ?
C5O S3 C2O 91.3(3) . . ?
O12 C1P O11 124.1(5) . . ?
O12 C1P C2PA 118.5(7) . . ?
O11 C1P C2PA 117.4(7) . . ?
O12 C1P C2P 131.8(6) . . ?
O11 C1P C2P 104.1(6) . . ?
O13 S5 O15 115.2(5) . . ?
O13 S5 O14 114.5(4) . . ?
O15 S5 O14 114.1(4) . . ?
O13 S5 C5 102.6(4) . . ?
O15 S5 C5 104.0(4) . . ?
O14 S5 C5 104.3(4) . . ?
S5 O13 Ag2 146.5(5) . . ?
S5 O14 Ag1 139.8(4) . . ?
F1 C5 F2 111.4(7) . . ?
F1 C5 F3 108.0(9) . . ?
F2 C5 F3 104.0(7) . . ?
F1 C5 S5 110.8(6) . . ?
F2 C5 S5 110.8(7) . . ?
F3 C5 S5 111.6(5) . . ?
O18 S6 O17 115.6(3) . . ?
O18 S6 O16 114.3(3) . . ?
O17 S6 O16 113.8(3) . . ?
O18 S6 C6 104.1(3) . . ?
O17 S6 C6 103.1(3) . . ?
O16 S6 C6 103.9(3) . . ?
S6 O16 Ag1 128.9(3) . . ?
S6 O17 Ag2 135.5(3) . . ?
F6 C6 F4 108.2(6) . . ?
F6 C6 F5 107.2(5) . . ?
F4 C6 F5 107.6(5) . . ?
F6 C6 S6 112.0(4) . . ?
F4 C6 S6 111.5(5) . . ?
F5 C6 S6 110.2(5) . . ?
O19 S7 O21 114.6(3) . . ?
O19 S7 O20 115.6(3) . . ?
O21 S7 O20 113.4(3) . . ?
O19 S7 C7 105.6(4) . . ?
O21 S7 C7 103.2(3) . . ?
O20 S7 C7 102.4(3) . . ?
F7 C7 F9 108.3(7) . . ?
F7 C7 F8 107.8(6) . . ?
F9 C7 F8 106.7(7) . . ?
F7 C7 S7 110.9(6) . . ?
F9 C7 S7 111.5(5) . . ?
F8 C7 S7 111.5(6) . . ?
O22 S8 O24 114.5(3) . . ?
O22 S8 O23 115.6(3) . . ?
O24 S8 O23 114.1(3) . . ?
O22 S8 C8 102.4(3) . . ?
O24 S8 C8 104.2(3) . . ?
O23 S8 C8 104.0(3) . . ?
S8 O22 Ag4 132.4(3) . . ?
S8 O23 Ag3 121.9(2) . . ?
S8 O24 Ag5 122.5(3) . 2_446 ?
F10 C8 F11 107.1(5) . . ?
F10 C8 F12 108.5(6) . . ?
F11 C8 F12 107.5(6) . . ?
F10 C8 S8 111.7(4) . . ?
F11 C8 S8 112.1(4) . . ?
F12 C8 S8 109.8(4) . . ?
O26 S9 O25 117.6(4) . . ?
O26 S9 O27 112.4(3) . . ?
O25 S9 O27 115.1(4) . . ?
O26 S9 C9 103.3(4) . . ?
O25 S9 C9 104.4(4) . . ?
O27 S9 C9 101.2(4) . . ?
F14 C9 F13 110.6(9) . . ?
F14 C9 F15 106.1(8) . . ?
F13 C9 F15 110.1(8) . . ?
F14 C9 S9 110.8(7) . . ?
F13 C9 S9 110.6(7) . . ?
F15 C9 S9 108.4(8) . . ?
Ag4 O29 Ag3 102.97(15) . . ?
Ag3 O30 Ag5 117.13(17) . 2_446 ?
C11 C10 Cl10 112.6(6) . . ?
C10 C11 Cl11 112.6(6) . . ?
C21 C20 Cl20 112.2(10) . . ?
C20 C21 Cl21 111.0(10) . . ?
C31 C30 Cl30 114.6(11) . . ?
C30 C31 Cl31 114.3(11) . . ?
C41 C40 Cl40 111.7(10) . . ?
C40 C41 Cl41 116.3(10) . . ?
C51 C50 Cl50 124.7(16) . . ?
C50 C51 Cl51 124.1(15) . . ?
C61A C60 Cl60 117.9(14) . . ?
C60 C61A Cl6A 126.8(15) . . ?
C3J C2J C1J 126.9(10) . . ?
C3J C2J S2 114.8(9) . . ?
C1J C2J S2 118.2(6) . . ?
C2J C3J C4J 108.0(14) . . ?
C5J C4J C3J 113.3(12) . . ?
C4J C5J S2 113.2(9) . . ?
C5J S2 C2J 90.7(5) . . ?
C5JA S2A C2JA 87.8(8) . . ?
C4JA C5JA S2A 114.9(12) . . ?
C1J C2JA S2A 109.3(8) . . ?
C3P C2P C1P 136.4(9) . . ?
C3P C2P S4 111.4(6) . . ?
C1P C2P S4 112.1(7) . . ?
C4P C3P C2P 113.3(8) . . ?
C5P C4P C3P 111.2(10) . . ?
C4P C5P S4 116.1(9) . . ?
C5P S4 C2P 87.9(7) . . ?
C3PA C2PA C1P 129.6(12) . . ?
C2PA C3PA C4PA 112.0(15) . . ?
C5PA C4PA C3PA 111.2(13) . . ?
C71 C70 Cl70 129(3) . . ?
Cl71 C71 C70 108(2) . . ?
C73 C72 Cl72 111.0(13) . . ?
C72 C73 Cl73 111.8(14) . . ?
C81 C80 Cl80 131(3) . . ?
C80 C81 Cl81 111(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.3570(16) . ?
Ag1 O28 2.379(4) . ?
Ag1 O16 2.424(4) . ?
Ag1 O14 2.439(5) . ?
Ag2 O13 2.204(6) . ?
Ag2 P2 2.3354(16) . ?
Ag2 O17 2.397(5) . ?
Ag3 P3 2.3317(15) . ?
Ag3 O30 2.349(4) . ?
Ag3 O23 2.389(4) . ?
Ag3 O29 2.472(4) . ?
Ag4 O29 2.233(4) . ?
Ag4 P4 2.3300(15) . ?
Ag4 O22 2.421(4) . ?
Ag5 O24 2.467(5) 2_446 ?
Ag5 C5T 2.485(5) . ?
Ag5 O30 2.535(4) 2_446 ?
Ag5 O31 2.586(4) . ?
Ag5 C6T 2.675(4) . ?
P1 O1 1.632(4) . ?
P1 C1F 1.807(3) . ?
P1 C1E 1.816(3) . ?
P2 O2 1.633(4) . ?
P2 C1G 1.807(3) . ?
P2 C1H 1.814(3) . ?
P3 O7 1.633(4) . ?
P3 C1K 1.802(3) . ?
P3 C1L 1.805(3) . ?
P4 O8 1.634(4) . ?
P4 C1N 1.804(3) . ?
P4 C1M 1.810(3) . ?
O1 C1A 1.391(6) . ?
O2 C5A 1.399(6) . ?
O3 C1I 1.358(7) . ?
O3 C1B 1.404(6) . ?
O4 C1I 1.200(7) . ?
O5 C1J 1.359(7) . ?
O5 C5B 1.412(6) . ?
O6 C1J 1.192(8) . ?
O7 C1C 1.398(6) . ?
O8 C5C 1.399(6) . ?
O9 C1O 1.369(7) . ?
O9 C1D 1.408(6) . ?
O10 C1O 1.194(7) . ?
O11 C1P 1.351(7) . ?
O11 C5D 1.410(6) . ?
O12 C1P 1.189(7) . ?
C1A C6A 1.390(7) . ?
C1A C2A 1.395(7) . ?
C2A C3A 1.398(7) . ?
C2A C7D 1.529(7) . ?
C3A C4A 1.389(7) . ?
C4A C5A 1.396(7) . ?
C4A C7A 1.522(7) . ?
C5A C6A 1.390(7) . ?
C7A C8A 1.529(7) . ?
C7A C2B 1.533(7) . ?
C8A C9A 1.532(8) . ?
C9A C1Q 1.534(7) . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1B C6B 1.381(7) . ?
C1B C2B 1.383(7) . ?
C2B C3B 1.392(7) . ?
C3B C4B 1.384(7) . ?
C4B C5B 1.392(7) . ?
C4B C7B 1.521(7) . ?
C5B C6B 1.381(7) . ?
C7B C2C 1.532(7) . ?
C7B C8B 1.538(7) . ?
C8B C9B 1.528(8) . ?
C9B C1R 1.524(6) . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C2R C3R 1.3900 . ?
C3R C4R 1.3900 . ?
C4R C5R 1.3900 . ?
C5R C6R 1.3900 . ?
C1I C2I 1.466(7) . ?
C2I C3I 1.383(8) . ?
C2I S1 1.710(6) . ?
C3I C4I 1.432(8) . ?
C4I C5I 1.342(9) . ?
C5I S1 1.701(6) . ?
C1J C2J 1.481(9) . ?
C1J C2JA 1.558(12) . ?
C1C C2C 1.384(7) . ?
C1C C6C 1.390(7) . ?
C2C C3C 1.399(7) . ?
C3C C4C 1.391(7) . ?
C4C C5C 1.400(7) . ?
C4C C7C 1.527(7) . ?
C5C C6C 1.378(7) . ?
C7C C2D 1.524(7) . ?
C7C C8C 1.524(7) . ?
C8C C9C 1.526(7) . ?
C9C C1S 1.535(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3900 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C2N C3N 1.3900 . ?
C3N C4N 1.3900 . ?
C4N C5N 1.3900 . ?
C5N C6N 1.3900 . ?
C1D C6D 1.380(7) . ?
C1D C2D 1.390(7) . ?
C2D C3D 1.399(7) . ?
C3D C4D 1.398(7) . ?
C4D C5D 1.383(7) . ?
C4D C7D 1.519(7) . ?
C5D C6D 1.381(8) . ?
C7D C8D 1.527(7) . ?
C8D C9D 1.533(8) . ?
C9D C1T 1.525(6) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C1O C2O 1.460(8) . ?
C2O C3O 1.384(8) . ?
C2O S3 1.715(5) . ?
C3O C4O 1.431(8) . ?
C4O C5O 1.361(10) . ?
C5O S3 1.693(7) . ?
C1P C2PA 1.439(11) . ?
C1P C2P 1.522(11) . ?
S5 O13 1.402(7) . ?
S5 O15 1.433(5) . ?
S5 O14 1.443(6) . ?
S5 C5 1.821(8) . ?
C5 F1 1.285(9) . ?
C5 F2 1.313(10) . ?
C5 F3 1.335(11) . ?
S6 O18 1.433(5) . ?
S6 O17 1.436(5) . ?
S6 O16 1.459(5) . ?
S6 C6 1.823(7) . ?
C6 F6 1.317(7) . ?
C6 F4 1.327(8) . ?
C6 F5 1.330(8) . ?
S7 O19 1.429(5) . ?
S7 O21 1.444(4) . ?
S7 O20 1.445(5) . ?
S7 C7 1.804(9) . ?
C7 F7 1.325(9) . ?
C7 F9 1.325(10) . ?
C7 F8 1.345(9) . ?
S8 O22 1.438(5) . ?
S8 O24 1.439(4) . ?
S8 O23 1.443(5) . ?
S8 C8 1.826(6) . ?
O24 Ag5 2.467(5) 2_446 ?
C8 F10 1.317(8) . ?
C8 F11 1.318(7) . ?
C8 F12 1.324(8) . ?
S9 O26 1.446(5) . ?
S9 O25 1.451(6) . ?
S9 O27 1.451(5) . ?
S9 C9 1.815(11) . ?
C9 F14 1.311(10) . ?
C9 F13 1.312(11) . ?
C9 F15 1.370(11) . ?
O30 Ag5 2.535(4) 2_446 ?
C10 C11 1.495(10) . ?
C10 Cl10 1.766(8) . ?
C11 Cl11 1.783(7) . ?
C20 C21 1.424(14) . ?
C20 Cl20 1.821(13) . ?
C21 Cl21 1.718(13) . ?
C30 C31 1.413(14) . ?
C30 Cl30 1.736(13) . ?
C31 Cl31 1.733(11) . ?
C40 C41 1.412(13) . ?
C40 Cl40 1.728(11) . ?
C41 Cl41 1.780(12) . ?
C50 C51 1.423(16) . ?
C50 Cl50 1.673(15) . ?
C51 Cl51 1.697(13) . ?
C60 C61A 1.455(13) . ?
C60 Cl60 1.658(15) . ?
C61A Cl6A 1.762(16) . ?
C2J C3J 1.390(16) . ?
C2J S2 1.697(10) . ?
C3J C4J 1.440(16) . ?
C4J C5J 1.361(14) . ?
C5J S2 1.690(12) . ?
S2A C5JA 1.724(16) . ?
S2A C2JA 1.765(14) . ?
C5JA C4JA 1.373(17) . ?
C2P C3P 1.386(11) . ?
C2P S4 1.772(12) . ?
C3P C4P 1.384(12) . ?
C4P C5P 1.350(15) . ?
C5P S4 1.717(13) . ?
C2PA C3PA 1.380(17) . ?
C3PA C4PA 1.428(16) . ?
C4PA C5PA 1.332(15) . ?
C70 C71 1.63(3) . ?
C70 Cl70 2.04(4) . ?
Cl71 C71 1.55(2) . ?
Cl72 C72 1.833(14) . ?
Cl73 C73 1.861(16) . ?
C72 C73 1.61(2) . ?
Cl81 C81 1.625(19) . ?
Cl80 C80 1.742(19) . ?
C80 C81 1.49(2) . ?
