#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312699.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_4312699
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I)
 Halide Complexes as Mercurate(II) Anion Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8202
_journal_paper_doi               10.1021/ic034822j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C286 H244 Ag4 Cl20 Hg2 O33.5 P8'
_chemical_formula_weight         6006.23
_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                99.5200(10)
_cell_angle_beta                 90.6500(10)
_cell_angle_gamma                106.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   23.17000(10)
_cell_length_b                   23.99680(10)
_cell_length_c                   26.2223(2)
_cell_measurement_temperature    200(2)
_cell_volume                     13751.09(16)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.067
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            232110
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.4838
_exptl_absorpt_correction_T_min  0.3912
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2690
_refine_ls_number_reflns         56002
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+31.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                37411
_reflns_number_total             56002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_1.cif
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        13751.08(13)
_cod_original_formula_sum        'C286 H244 Ag4 Cl20 Hg2 O33.50 P8'
_cod_database_code               4312699
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
P1 P -0.37290(7) 1.70599(7) 0.62840(6) 0.0311(3) Uani 1 1 d . . .
P2 P -0.43934(6) 1.64325(6) 0.41394(5) 0.0258(3) Uani 1 1 d . . .
P3 P -0.35337(6) 1.81895(6) 0.39143(6) 0.0280(3) Uani 1 1 d . . .
P4 P -0.27753(6) 1.88260(7) 0.59910(6) 0.0285(3) Uani 1 1 d . . .
Ag1 Ag -0.35672(2) 1.79003(2) 0.585339(19) 0.03636(11) Uani 1 1 d . . .
Ag2 Ag -0.41976(2) 1.74980(2) 0.438918(18) 0.03469(11) Uani 1 1 d . . .
Hg1 Hg -0.562527(13) 1.795398(13) 0.498242(12) 0.05068(8) Uani 1 1 d . . .
Cl1 Cl -0.44701(7) 1.78927(7) 0.53056(6) 0.0407(3) Uani 1 1 d . . .
Cl2 Cl -0.53280(7) 1.75500(9) 0.41013(7) 0.0495(4) Uani 1 1 d . . .
Cl3 Cl -0.62402(9) 1.71843(9) 0.53627(8) 0.0605(5) Uani 1 1 d . . .
Cl4 Cl -0.54734(10) 1.89819(9) 0.50379(8) 0.0617(5) Uani 1 1 d . . .
P5 P -0.20573(6) 1.11696(6) 0.89371(5) 0.0260(3) Uani 1 1 d . . .
P6 P -0.14744(6) 1.17829(6) 1.10222(5) 0.0256(3) Uani 1 1 d . . .
P7 P -0.06106(6) 1.35716(6) 1.07909(5) 0.0245(3) Uani 1 1 d . . .
P8 P -0.11054(6) 1.29110(6) 0.86875(5) 0.0267(3) Uani 1 1 d . . .
Ag3 Ag -0.125127(19) 1.208730(19) 0.913927(17) 0.03131(10) Uani 1 1 d . . .
Ag4 Ag -0.077865(19) 1.250587(19) 1.059243(17) 0.03195(10) Uani 1 1 d . . .
Hg2 Hg 0.073351(12) 1.212329(13) 1.018479(11) 0.04704(8) Uani 1 1 d . . .
Cl5 Cl -0.04060(6) 1.20687(7) 0.97316(6) 0.0370(3) Uani 1 1 d . . .
Cl6 Cl 0.03608(7) 1.25681(8) 1.10064(6) 0.0424(4) Uani 1 1 d . . .
Cl7 Cl 0.05983(9) 1.10964(9) 1.01100(8) 0.0594(5) Uani 1 1 d . . .
Cl8 Cl 0.13737(8) 1.28895(8) 0.98076(7) 0.0551(4) Uani 1 1 d . . .
O1Q O -0.38289(16) 1.61492(17) 0.41841(13) 0.0272(8) Uani 1 1 d . . .
O2Q O -0.34044(18) 1.65613(18) 0.60475(14) 0.0338(9) Uani 1 1 d . . .
O1R O -0.31284(18) 1.54094(17) 0.29602(15) 0.0342(9) Uani 1 1 d . . .
O2R O -0.2840(2) 1.5239(2) 0.21375(17) 0.0480(12) Uani 1 1 d . . .
O3R O -0.36179(19) 1.46235(19) 0.24542(17) 0.0466(12) Uani 1 1 d . . .
O4R O -0.20670(19) 1.73379(17) 0.25962(15) 0.0360(9) Uani 1 1 d . . .
O5R O -0.1337(3) 1.6935(3) 0.2322(3) 0.080(2) Uani 1 1 d . . .
O6R O -0.1576(3) 1.7622(2) 0.19591(19) 0.0680(16) Uani 1 1 d . . .
O1S O -0.28034(16) 1.82638(17) 0.39078(14) 0.0299(8) Uani 1 1 d . . .
O2S O -0.21429(16) 1.88198(17) 0.57222(14) 0.0301(9) Uani 1 1 d . . .
O1T O -0.06163(17) 1.86336(17) 0.65974(15) 0.0346(9) Uani 1 1 d . . .
O2T O 0.0135(2) 1.8202(2) 0.6595(2) 0.0509(12) Uani 1 1 d . . .
O3T O 0.02894(19) 1.91797(19) 0.68471(18) 0.0452(11) Uani 1 1 d . . .
O4T O -0.17554(18) 1.67531(18) 0.69667(15) 0.0368(9) Uani 1 1 d . . .
O5T O -0.0800(2) 1.6728(3) 0.7116(3) 0.0804(19) Uani 1 1 d . . .
O1U O -0.21991(16) 1.17314(18) 1.09952(14) 0.0295(8) Uani 1 1 d . . .
O2U O -0.27204(16) 1.11481(17) 0.91509(14) 0.0288(8) Uani 1 1 d . . .
O1V O -0.28970(19) 1.25187(18) 1.22296(14) 0.0368(10) Uani 1 1 d . . .
O2V O -0.3448(3) 1.3035(2) 1.2704(2) 0.0661(16) Uani 1 1 d . . .
O3V O -0.3287(2) 1.2203(2) 1.28998(18) 0.0594(14) Uani 1 1 d . . .
O4V O -0.18946(18) 1.44720(17) 1.18701(14) 0.0357(10) Uani 1 1 d . . .
O5V O -0.2118(2) 1.4633(2) 1.27138(16) 0.0467(12) Uani 1 1 d . . .
O6V O -0.14554(19) 1.53021(18) 1.23332(15) 0.0397(10) Uani 1 1 d . . .
O1W O -0.11565(16) 1.38556(17) 1.06760(13) 0.0273(8) Uani 1 1 d . . .
O2W O -0.16054(16) 1.32741(17) 0.88157(14) 0.0288(8) Uani 1 1 d . . .
O1X O -0.30483(17) 1.29911(18) 0.78344(14) 0.0324(9) Uani 1 1 d . . .
O2X O -0.3941(2) 1.2848(3) 0.7394(2) 0.0696(16) Uani 1 1 d . . .
O3X O -0.3052(2) 1.3378(2) 0.71654(17) 0.0525(13) Uani 1 1 d D . .
O4X O -0.41796(17) 1.10840(17) 0.81820(15) 0.0330(9) Uani 1 1 d . . .
O5X O -0.4886(2) 1.1363(2) 0.7778(3) 0.085(2) Uani 1 1 d . . .
O6X O -0.49113(19) 1.04222(19) 0.77230(18) 0.0485(12) Uani 1 1 d . . .
C1Q C -0.3472(2) 1.6216(2) 0.46277(19) 0.0241(11) Uani 1 1 d . . .
C2Q C -0.2955(2) 1.6032(2) 0.4547(2) 0.0252(11) Uani 1 1 d . . .
C3Q C -0.2574(2) 1.6093(2) 0.4983(2) 0.0287(12) Uani 1 1 d . . .
H3QA H -0.2208 1.5993 0.4935 0.034 Uiso 1 1 calc R . .
C4Q C -0.2705(2) 1.6294(2) 0.5483(2) 0.0254(11) Uani 1 1 d . . .
C5Q C -0.3244(2) 1.6438(2) 0.5539(2) 0.0248(11) Uani 1 1 d . . .
C6Q C -0.3623(2) 1.6418(2) 0.5120(2) 0.0266(11) Uani 1 1 d . . .
H6QA H -0.3977 1.6540 0.5168 0.032 Uiso 1 1 calc R . .
C7Q C -0.2850(2) 1.5749(2) 0.4006(2) 0.0267(11) Uani 1 1 d . . .
H7QA H -0.3252 1.5481 0.3857 0.032 Uiso 1 1 calc R . .
C8Q C -0.2425(3) 1.5352(3) 0.3994(2) 0.0320(13) Uani 1 1 d . . .
H8QA H -0.2353 1.5222 0.3628 0.038 Uiso 1 1 calc R . .
H8QB H -0.2032 1.5594 0.4170 0.038 Uiso 1 1 calc R . .
C9Q C -0.2657(3) 1.4805(3) 0.4247(2) 0.0393(14) Uani 1 1 d . . .
H9QA H -0.2652 1.4929 0.4627 0.047 Uiso 1 1 calc R . .
H9QB H -0.3080 1.4595 0.4118 0.047 Uiso 1 1 calc R . .
C1Q1 C -0.2275(2) 1.4391(2) 0.4130(2) 0.0496(17) Uani 1 1 d G . .
C1Q2 C -0.1729(2) 1.4508(2) 0.4411(2) 0.085(3) Uani 1 1 d G . .
H1QA H -0.1607 1.4836 0.4686 0.102 Uiso 1 1 calc R . .
C1Q3 C -0.1360(2) 1.4145(3) 0.4288(3) 0.111(4) Uani 1 1 d G . .
H1QB H -0.0987 1.4225 0.4480 0.133 Uiso 1 1 calc R . .
C1Q4 C -0.1538(3) 1.3664(3) 0.3885(3) 0.104(4) Uani 1 1 d G . .
H1QC H -0.1287 1.3416 0.3801 0.125 Uiso 1 1 calc R . .
C1Q5 C -0.2085(3) 1.3547(2) 0.3604(2) 0.091(3) Uani 1 1 d G . .
H1QD H -0.2207 1.3219 0.3328 0.109 Uiso 1 1 calc R . .
C1Q6 C -0.2453(2) 1.3911(2) 0.3726(2) 0.071(2) Uani 1 1 d G . .
H1QE H -0.2827 1.3831 0.3534 0.085 Uiso 1 1 calc R . .
C2Q1 C -0.49952(15) 1.59323(15) 0.44203(15) 0.0302(12) Uani 1 1 d G . .
C2Q2 C -0.53842(18) 1.61579(13) 0.47342(18) 0.0441(16) Uani 1 1 d G . .
H2QA H -0.5335 1.6571 0.4798 0.053 Uiso 1 1 calc R . .
C2Q3 C -0.58456(18) 1.57795(18) 0.49542(18) 0.0538(19) Uani 1 1 d G . .
H2QB H -0.6112 1.5934 0.5169 0.065 Uiso 1 1 calc R . .
C2Q4 C -0.59180(18) 1.51754(17) 0.4860(2) 0.058(2) Uani 1 1 d G . .
H2QC H -0.6233 1.4917 0.5011 0.069 Uiso 1 1 calc R . .
C2Q5 C -0.5529(2) 1.49498(12) 0.4546(2) 0.060(2) Uani 1 1 d G . .
H2QD H -0.5578 1.4537 0.4482 0.072 Uiso 1 1 calc R . .
C2Q6 C -0.50675(17) 1.53282(16) 0.43264(17) 0.0450(16) Uani 1 1 d G . .
H2QE H -0.4802 1.5174 0.4112 0.054 Uiso 1 1 calc R . .
C3Q1 C -0.4567(2) 1.61972(19) 0.34498(12) 0.0324(13) Uani 1 1 d G . .
C3Q2 C -0.4365(2) 1.5756(2) 0.31641(15) 0.0502(17) Uani 1 1 d G . .
H3QB H -0.4113 1.5579 0.3328 0.060 Uiso 1 1 calc R . .
C3Q3 C -0.4532(2) 1.5573(2) 0.26386(15) 0.069(2) Uani 1 1 d G . .
H3QC H -0.4394 1.5271 0.2443 0.082 Uiso 1 1 calc R . .
C3Q4 C -0.4901(3) 1.5831(2) 0.23988(12) 0.068(2) Uani 1 1 d G . .
H3QD H -0.5015 1.5706 0.2040 0.081 Uiso 1 1 calc R . .
C3Q5 C -0.5103(3) 1.6273(2) 0.26845(16) 0.076(3) Uani 1 1 d G . .
H3QE H -0.5355 1.6450 0.2521 0.092 Uiso 1 1 calc R . .
C3Q6 C -0.4936(2) 1.6456(2) 0.32100(16) 0.066(2) Uani 1 1 d G . .
H3QF H -0.5074 1.6758 0.3405 0.079 Uiso 1 1 calc R . .
C4Q1 C -0.44869(14) 1.66347(17) 0.63800(16) 0.0327(13) Uani 1 1 d G . .
C4Q2 C -0.49734(18) 1.67852(19) 0.61890(18) 0.0550(19) Uani 1 1 d G . .
H4QA H -0.4906 1.7097 0.5995 0.066 Uiso 1 1 calc R . .
C4Q3 C -0.55586(15) 1.6479(2) 0.6281(2) 0.067(2) Uani 1 1 d G . .
H4QB H -0.5891 1.6582 0.6151 0.080 Uiso 1 1 calc R . .
C4Q4 C -0.56573(14) 1.6023(2) 0.65643(19) 0.056(2) Uani 1 1 d G . .
H4QC H -0.6057 1.5814 0.6627 0.067 Uiso 1 1 calc R . .
C4Q5 C -0.5171(2) 1.58726(17) 0.67554(17) 0.0523(18) Uani 1 1 d G . .
H4QD H -0.5238 1.5561 0.6949 0.063 Uiso 1 1 calc R . .
C4Q6 C -0.45856(16) 1.61784(19) 0.66632(17) 0.0482(17) Uani 1 1 d G . .
H4QE H -0.4253 1.6076 0.6794 0.058 Uiso 1 1 calc R . .
C5Q1 C -0.3367(2) 1.7271(2) 0.69302(13) 0.0398(15) Uani 1 1 d G . .
C5Q2 C -0.3371(2) 1.78141(18) 0.72119(18) 0.061(2) Uani 1 1 d G . .
H5QA H -0.3560 1.8058 0.7064 0.074 Uiso 1 1 calc R . .
C5Q3 C -0.3101(3) 1.79996(19) 0.77108(18) 0.081(3) Uani 1 1 d G . .
H5QB H -0.3104 1.8371 0.7903 0.097 Uiso 1 1 calc R . .
C5Q4 C -0.2825(2) 1.7642(3) 0.79280(13) 0.091(4) Uani 1 1 d G . .
H5QC H -0.2640 1.7769 0.8269 0.109 Uiso 1 1 calc R . .
C5Q5 C -0.2821(2) 1.7100(3) 0.76462(18) 0.103(4) Uani 1 1 d G . .
H5QD H -0.2633 1.6855 0.7795 0.123 Uiso 1 1 calc R . .
C5Q6 C -0.3092(2) 1.6914(2) 0.71473(17) 0.068(2) Uani 1 1 d G . .
H5QE H -0.3089 1.6543 0.6955 0.081 Uiso 1 1 calc R . .
C1R C -0.2758(2) 1.5992(3) 0.3107(2) 0.0304(12) Uani 1 1 d . . .
C2R C -0.2642(2) 1.6182(2) 0.3639(2) 0.0260(11) Uani 1 1 d . . .
C3R C -0.2326(2) 1.6778(2) 0.3813(2) 0.0257(11) Uani 1 1 d . . .
H3RA H -0.2254 1.6918 0.4175 0.031 Uiso 1 1 calc R . .
C4R C -0.2113(2) 1.7174(2) 0.3475(2) 0.0296(12) Uani 1 1 d . . .
C5R C -0.2236(3) 1.6947(3) 0.2953(2) 0.0298(12) Uani 1 1 d . . .
C6R C -0.2559(3) 1.6373(3) 0.2760(2) 0.0317(13) Uani 1 1 d . . .
H6RA H -0.2643 1.6240 0.2397 0.038 Uiso 1 1 calc R . .
C7R C -0.1813(2) 1.7834(2) 0.3661(2) 0.0262(11) Uani 1 1 d . . .
H7RA H -0.2003 1.8045 0.3441 0.031 Uiso 1 1 calc R . .
C8R C -0.1130(2) 1.8025(3) 0.3574(2) 0.0312(12) Uani 1 1 d . . .
H8RA H -0.0910 1.7873 0.3818 0.037 Uiso 1 1 calc R . .
H8RB H -0.1060 1.7859 0.3216 0.037 Uiso 1 1 calc R . .
C9R C -0.0897(3) 1.8697(3) 0.3660(3) 0.0466(17) Uani 1 1 d . . .
H9RA H -0.1126 1.8832 0.3410 0.056 Uiso 1 1 calc R . .
H9RB H -0.1001 1.8848 0.4010 0.056 Uiso 1 1 calc R . .
C1R1 C -0.02321(14) 1.89959(18) 0.36155(19) 0.0379(14) Uani 1 1 d G . .
C1R2 C 0.02169(19) 1.87560(18) 0.3747(2) 0.063(2) Uani 1 1 d G . .
H1RA H 0.0111 1.8383 0.3854 0.075 Uiso 1 1 calc R . .
C1R3 C 0.08205(17) 1.9062(2) 0.3720(2) 0.073(3) Uani 1 1 d G . .
H1RB H 0.1127 1.8898 0.3809 0.088 Uiso 1 1 calc R . .
C1R4 C 0.09751(14) 1.9609(2) 0.3562(2) 0.069(2) Uani 1 1 d G . .
H1RC H 0.1388 1.9818 0.3544 0.083 Uiso 1 1 calc R . .
C1R5 C 0.0526(2) 1.98486(18) 0.3431(2) 0.071(3) Uani 1 1 d G . .
H1RD H 0.0632 2.0222 0.3323 0.085 Uiso 1 1 calc R . .
C1R6 C -0.00775(18) 1.95422(19) 0.3458(2) 0.059(2) Uani 1 1 d G . .
H1RE H -0.0384 1.9706 0.3368 0.071 Uiso 1 1 calc R . .
C10R C -0.3161(3) 1.5103(3) 0.2475(2) 0.0326(13) Uani 1 1 d . . .
C11R C -0.3736(3) 1.4221(4) 0.1950(3) 0.064(2) Uani 1 1 d . . .
H11A H -0.3480 1.3952 0.1928 0.077 Uiso 1 1 calc R . .
H11B H -0.3646 1.4449 0.1664 0.077 Uiso 1 1 calc R . .
C2R1 C -0.43820(19) 1.3881(2) 0.1913(2) 0.0526(19) Uani 1 1 d G . .
C2R2 C -0.4553(3) 1.3327(2) 0.2058(2) 0.081(3) Uani 1 1 d G . .
H2RA H -0.4256 1.3164 0.2170 0.097 Uiso 1 1 calc R . .
C2R3 C -0.5161(3) 1.3012(2) 0.2039(3) 0.126(5) Uani 1 1 d G . .
H2RB H -0.5278 1.2634 0.2137 0.151 Uiso 1 1 calc R . .
C2R4 C -0.5597(2) 1.3250(3) 0.1875(3) 0.133(6) Uani 1 1 d G . .
H2RC H -0.6012 1.3035 0.1862 0.159 Uiso 1 1 calc R . .
C2R5 C -0.5425(2) 1.3803(3) 0.1731(3) 0.107(4) Uani 1 1 d G . .
H2RD H -0.5723 1.3966 0.1619 0.128 Uiso 1 1 calc R . .
C2R6 C -0.4818(3) 1.4119(2) 0.1750(2) 0.077(3) Uani 1 1 d G . .
H2RE H -0.4701 1.4497 0.1651 0.092 Uiso 1 1 calc R . .
C12R C -0.1620(3) 1.7263(3) 0.2289(2) 0.0459(17) Uani 1 1 d . . .
C13R C -0.1122(5) 1.7601(4) 0.1574(4) 0.095(4) Uani 1 1 d . . .
H13A H -0.1315 1.7521 0.1220 0.114 Uiso 1 1 calc R . .
H13B H -0.0944 1.7279 0.1608 0.114 Uiso 1 1 calc R . .
C3R1 C -0.0641(3) 1.8175(2) 0.1657(2) 0.065(2) Uani 1 1 d G . .
C3R2 C -0.0563(2) 1.8539(2) 0.12866(17) 0.0573(19) Uani 1 1 d G . .
H3RB H -0.0817 1.8420 0.0977 0.069 Uiso 1 1 calc R . .
C3R3 C -0.0115(3) 1.9078(2) 0.1369(3) 0.082(3) Uani 1 1 d G . .
H3RC H -0.0062 1.9327 0.1116 0.099 Uiso 1 1 calc R . .
C3R4 C 0.0256(2) 1.9253(3) 0.1823(3) 0.121(5) Uani 1 1 d G . .
H3RD H 0.0563 1.9621 0.1879 0.145 Uiso 1 1 calc R . .
C3R5 C 0.0179(3) 1.8889(4) 0.2193(2) 0.131(6) Uani 1 1 d G . .
H3RE H 0.0432 1.9009 0.2503 0.158 Uiso 1 1 calc R . .
C3R6 C -0.0270(3) 1.8350(3) 0.2110(2) 0.105(4) Uani 1 1 d G . .
H3RF H -0.0323 1.8102 0.2363 0.126 Uiso 1 1 calc R . .
C1S C -0.2439(2) 1.8255(2) 0.4323(2) 0.0245(11) Uani 1 1 d . . .
C2S C -0.1937(2) 1.8044(2) 0.4219(2) 0.0262(11) Uani 1 1 d . . .
C3S C -0.1549(2) 1.8074(2) 0.4638(2) 0.0254(11) Uani 1 1 d . . .
H3SA H -0.1219 1.7917 0.4573 0.030 Uiso 1 1 calc R . .
C4S C -0.1609(2) 1.8314(2) 0.5139(2) 0.0254(11) Uani 1 1 d . . .
C5S C -0.2109(2) 1.8528(2) 0.5222(2) 0.0243(11) Uani 1 1 d . . .
C6S C -0.2527(2) 1.8503(2) 0.4828(2) 0.0277(12) Uani 1 1 d . . .
H6SA H -0.2862 1.8650 0.4900 0.033 Uiso 1 1 calc R . .
C7S C -0.1139(2) 1.8395(2) 0.5577(2) 0.0275(12) Uani 1 1 d . . .
H7SA H -0.1114 1.8783 0.5801 0.033 Uiso 1 1 calc R . .
C8S C -0.0498(2) 1.8445(3) 0.5392(2) 0.0298(12) Uani 1 1 d . . .
H8SA H -0.0236 1.8421 0.5684 0.036 Uiso 1 1 calc R . .
H8SB H -0.0518 1.8106 0.5113 0.036 Uiso 1 1 calc R . .
C9S C -0.0216(3) 1.9013(3) 0.5192(3) 0.0462(16) Uani 1 1 d . . .
H9SA H -0.0386 1.9322 0.5371 0.055 Uiso 1 1 calc R . .
H9SB H -0.0335 1.8949 0.4818 0.055 Uiso 1 1 calc R . .
C1S1 C 0.04695(14) 1.92409(19) 0.5263(2) 0.0424(15) Uani 1 1 d G . .
C1S2 C 0.0824(2) 1.88591(15) 0.5239(2) 0.070(3) Uani 1 1 d G . .
H1SA H 0.0639 1.8444 0.5184 0.084 Uiso 1 1 calc R . .
C1S3 C 0.14492(19) 1.9084(2) 0.5297(3) 0.088(3) Uani 1 1 d G . .
H1SB H 0.1692 1.8823 0.5281 0.105 Uiso 1 1 calc R . .
C1S4 C 0.17195(14) 1.9691(2) 0.5378(2) 0.071(3) Uani 1 1 d G . .
H1SC H 0.2147 1.9845 0.5417 0.085 Uiso 1 1 calc R . .
C1S5 C 0.1365(2) 2.00733(16) 0.5402(2) 0.068(2) Uani 1 1 d G . .
H1SD H 0.1549 2.0488 0.5457 0.082 Uiso 1 1 calc R . .
C1S6 C 0.07398(19) 1.98480(17) 0.5344(2) 0.0565(19) Uani 1 1 d G . .
H1SE H 0.0497 2.0109 0.5360 0.068 Uiso 1 1 calc R . .
C2S1 C -0.35967(19) 1.89332(15) 0.39934(18) 0.0323(13) Uani 1 1 d G . .
C2S2 C -0.3222(2) 1.9357(2) 0.3746(2) 0.065(2) Uani 1 1 d G . .
H2SA H -0.2905 1.9269 0.3554 0.078 Uiso 1 1 calc R . .
C2S3 C -0.3313(2) 1.99097(18) 0.3780(2) 0.073(3) Uani 1 1 d G . .
H2SB H -0.3057 2.0199 0.3611 0.088 Uiso 1 1 calc R . .
C2S4 C -0.3778(3) 2.00388(16) 0.4061(2) 0.062(2) Uani 1 1 d G . .
H2SC H -0.3839 2.0417 0.4084 0.074 Uiso 1 1 calc R . .
C2S5 C -0.4152(2) 1.9615(2) 0.4308(2) 0.075(3) Uani 1 1 d G . .
H2SD H -0.4470 1.9703 0.4500 0.090 Uiso 1 1 calc R . .
C2S6 C -0.4062(2) 1.90623(19) 0.4274(2) 0.060(2) Uani 1 1 d G . .
H2SE H -0.4317 1.8773 0.4443 0.073 Uiso 1 1 calc R . .
C3S1 C -0.3719(2) 1.7917(2) 0.32323(13) 0.0368(14) Uani 1 1 d G . .
C3S2 C -0.4192(2) 1.8034(3) 0.29813(18) 0.080(3) Uani 1 1 d G . .
H3SB H -0.4404 1.8282 0.3164 0.096 Uiso 1 1 calc R . .
C3S3 C -0.4356(3) 1.7786(3) 0.24636(19) 0.096(4) Uani 1 1 d G . .
H3SC H -0.4679 1.7866 0.2292 0.116 Uiso 1 1 calc R . .
C3S4 C -0.4046(3) 1.7423(3) 0.21968(15) 0.095(4) Uani 1 1 d G . .
H3SD H -0.4158 1.7254 0.1843 0.114 Uiso 1 1 calc R . .
C3S5 C -0.3573(3) 1.7306(3) 0.2448(2) 0.150(7) Uani 1 1 d G . .
H3SE H -0.3362 1.7058 0.2266 0.180 Uiso 1 1 calc R . .
C3S6 C -0.3410(2) 1.7554(3) 0.2966(2) 0.109(5) Uani 1 1 d G . .
H3SF H -0.3086 1.7474 0.3137 0.131 Uiso 1 1 calc R . .
C4S1 C -0.29650(17) 1.94524(15) 0.58186(17) 0.0320(13) Uani 1 1 d G . .
C4S2 C -0.35722(15) 1.94100(16) 0.5745(2) 0.0493(17) Uani 1 1 d G . .
H4SA H -0.3873 1.9057 0.5783 0.059 Uiso 1 1 calc R . .
C4S3 C -0.37399(16) 1.9884(2) 0.5617(2) 0.074(3) Uani 1 1 d G . .
H4SB H -0.4155 1.9855 0.5567 0.089 Uiso 1 1 calc R . .
C4S4 C -0.3300(2) 2.03997(18) 0.5562(2) 0.060(2) Uani 1 1 d G . .
H4SC H -0.3415 2.0723 0.5474 0.072 Uiso 1 1 calc R . .
C4S5 C -0.2693(2) 2.04421(16) 0.5635(2) 0.060(2) Uani 1 1 d G . .
H4SD H -0.2393 2.0795 0.5598 0.072 Uiso 1 1 calc R . .
C4S6 C -0.25255(14) 1.99685(18) 0.57637(19) 0.0490(17) Uani 1 1 d G . .
H4SE H -0.2110 1.9997 0.5814 0.059 Uiso 1 1 calc R . .
C5S1 C -0.24632(19) 1.90662(19) 0.66563(11) 0.0334(13) Uani 1 1 d G . .
C5S2 C -0.27040(18) 1.9416(2) 0.70176(15) 0.0466(16) Uani 1 1 d G . .
H5SA H -0.3028 1.9551 0.6915 0.056 Uiso 1 1 calc R . .
C5S3 C -0.2471(2) 1.9570(2) 0.75289(13) 0.0545(19) Uani 1 1 d G . .
H5SB H -0.2635 1.9810 0.7776 0.065 Uiso 1 1 calc R . .
C5S4 C -0.1996(2) 1.9374(2) 0.76790(12) 0.0546(19) Uani 1 1 d G . .
H5SC H -0.1837 1.9479 0.8028 0.065 Uiso 1 1 calc R . .
C5S5 C -0.1756(2) 1.9023(3) 0.73177(16) 0.077(3) Uani 1 1 d G . .
H5SD H -0.1432 1.8889 0.7420 0.093 Uiso 1 1 calc R . .
C5S6 C -0.1989(2) 1.8870(2) 0.68064(15) 0.071(3) Uani 1 1 d G . .
H5SE H -0.1824 1.8630 0.6559 0.085 Uiso 1 1 calc R . .
C1T C -0.1033(2) 1.8069(3) 0.6431(2) 0.0313(12) Uani 1 1 d . . .
C2T C -0.1306(2) 1.7936(2) 0.5924(2) 0.0283(12) Uani 1 1 d . . .
C3T C -0.1723(2) 1.7376(2) 0.5785(2) 0.0272(11) Uani 1 1 d . . .
H3TA H -0.1921 1.7273 0.5448 0.033 Uiso 1 1 calc R . .
C4T C -0.1862(2) 1.6961(2) 0.6112(2) 0.0288(12) Uani 1 1 d . . .
C5T C -0.1579(3) 1.7138(3) 0.6613(2) 0.0310(12) Uani 1 1 d . . .
C6T C -0.1170(3) 1.7684(3) 0.6777(2) 0.0332(13) Uani 1 1 d . . .
H6TA H -0.0988 1.7792 0.7119 0.040 Uiso 1 1 calc R . .
C7T C -0.2302(2) 1.6339(2) 0.5958(2) 0.0286(12) Uani 1 1 d . B .
H7TA H -0.2573 1.6274 0.6250 0.034 Uiso 1 1 calc R . .
C8T C -0.1977(3) 1.5863(2) 0.5909(2) 0.0390(14) Uani 1 1 d D . .
H8TA H -0.1662 1.5957 0.6194 0.047 Uiso 1 1 calc R A 1
H8TB H -0.1785 1.5834 0.5575 0.047 Uiso 1 1 calc R A 1
C9T C -0.2473(7) 1.5266(6) 0.5941(6) 0.045(5) Uiso 0.50 1 d PD B 1
H9TA H -0.2764 1.5185 0.5639 0.054 Uiso 0.50 1 calc PR B 1
H9TB H -0.2270 1.4951 0.5889 0.054 Uiso 0.50 1 calc PR B 1
C1T1 C -0.2831(4) 1.5187(4) 0.6401(3) 0.039(3) Uiso 0.50 1 d PGD B 1
C1T2 C -0.2530(4) 1.5257(5) 0.6880(4) 0.068(4) Uiso 0.50 1 d PG B 1
H1TA H -0.2104 1.5331 0.6903 0.081 Uiso 0.50 1 calc PR B 1
C1T3 C -0.2851(6) 1.5220(6) 0.7323(3) 0.083(6) Uiso 0.50 1 d PG B 1
H1TB H -0.2645 1.5268 0.7650 0.100 Uiso 0.50 1 calc PR B 1
C1T4 C -0.3474(5) 1.5112(6) 0.7289(4) 0.080(5) Uiso 0.50 1 d PG B 1
H1TC H -0.3693 1.5086 0.7592 0.096 Uiso 0.50 1 calc PR B 1
C1T5 C -0.3775(4) 1.5042(6) 0.6810(5) 0.195(16) Uiso 0.50 1 d PG B 1
H1TD H -0.4200 1.4968 0.6786 0.234 Uiso 0.50 1 calc PR B 1
C1T6 C -0.3454(4) 1.5079(5) 0.6366(4) 0.054(4) Uiso 0.50 1 d PG B 1
H1TE H -0.3659 1.5031 0.6039 0.065 Uiso 0.50 1 calc PR B 1
C9TA C -0.2372(7) 1.5228(5) 0.5860(7) 0.042(5) Uiso 0.50 1 d PD B 2
H9TC H -0.2566 1.5186 0.6191 0.051 Uiso 0.50 1 calc PR B 2
H9TD H -0.2698 1.5164 0.5590 0.051 Uiso 0.50 1 calc PR B 2
C1TA C -0.2089(6) 1.4738(5) 0.5732(5) 0.067(4) Uiso 0.50 1 d PGD B 2
C1TB C -0.2487(4) 1.4175(6) 0.5580(6) 0.117(8) Uiso 0.50 1 d PG B 2
H1TF H -0.2910 1.4119 0.5571 0.141 Uiso 0.50 1 calc PR B 2
C1TC C -0.2266(7) 1.3694(5) 0.5440(6) 0.079(5) Uiso 0.50 1 d PG B 2
H1TG H -0.2537 1.3310 0.5336 0.095 Uiso 0.50 1 calc PR B 2
C1TD C -0.1647(7) 1.3776(6) 0.5453(6) 0.135(10) Uiso 0.50 1 d PG B 2
H1TH H -0.1495 1.3448 0.5358 0.162 Uiso 0.50 1 calc PR B 2
C1TE C -0.1249(5) 1.4339(7) 0.5605(6) 0.111(8) Uiso 0.50 1 d PG B 2
H1TI H -0.0826 1.4395 0.5614 0.133 Uiso 0.50 1 calc PR B 2
C1TF C -0.1471(5) 1.4820(5) 0.5745(5) 0.080(5) Uiso 0.50 1 d PG B 2
H1TJ H -0.1199 1.5204 0.5849 0.096 Uiso 0.50 1 calc PR B 2
C10T C -0.0040(3) 1.8624(3) 0.6674(2) 0.0364(14) Uani 1 1 d . . .
C11T C 0.0932(3) 1.9233(3) 0.6944(4) 0.068(3) Uani 1 1 d . . .
H11C H 0.1106 1.9110 0.6617 0.081 Uiso 1 1 calc R . .
H11D H 0.0976 1.8974 0.7190 0.081 Uiso 1 1 calc R . .
C2T1 C 0.12525(19) 1.98637(15) 0.71659(17) 0.0431(16) Uani 1 1 d G . .
C2T2 C 0.1646(2) 2.0213(2) 0.68688(14) 0.057(2) Uani 1 1 d G . .
H2TA H 0.1710 2.0050 0.6526 0.069 Uiso 1 1 calc R . .
C2T3 C 0.1944(2) 2.0799(2) 0.7073(2) 0.063(2) Uani 1 1 d G . .
H2TB H 0.2212 2.1038 0.6870 0.075 Uiso 1 1 calc R . .
C2T4 C 0.1849(2) 2.10373(16) 0.7574(2) 0.069(2) Uani 1 1 d G . .
H2TC H 0.2052 2.1438 0.7714 0.082 Uiso 1 1 calc R . .
C2T5 C 0.1456(3) 2.0689(2) 0.78713(16) 0.085(3) Uani 1 1 d G . .
H2TD H 0.1391 2.0851 0.8214 0.102 Uiso 1 1 calc R . .
C2T6 C 0.1158(2) 2.0102(2) 0.76671(17) 0.065(2) Uani 1 1 d G . .
H2TE H 0.0889 1.9863 0.7870 0.078 Uiso 1 1 calc R . .
C12T C -0.1308(3) 1.6633(3) 0.7233(3) 0.0458(16) Uani 1 1 d . C .
O6T O -0.1559(3) 1.6366(2) 0.7604(2) 0.0683(16) Uani 1 1 d D . .
C13T C -0.1073(5) 1.6184(5) 0.7895(5) 0.039(3) Uiso 0.50 1 d PD C 1
H13C H -0.0694 1.6270 0.7714 0.046 Uiso 0.50 1 calc PR C 1
H13D H -0.0989 1.6417 0.8251 0.046 Uiso 0.50 1 calc PR C 1
C3T1 C -0.1287(4) 1.5550(3) 0.7918(3) 0.050(4) Uiso 0.50 1 d PGD C 1
C3T2 C -0.1509(4) 1.5342(4) 0.8363(3) 0.051(4) Uiso 0.50 1 d PG C 1
H3TB H -0.1517 1.5614 0.8669 0.061 Uiso 0.50 1 calc PR C 1
C3T3 C -0.1721(5) 1.4738(4) 0.8360(3) 0.063(4) Uiso 0.50 1 d PG C 1
H3TC H -0.1873 1.4596 0.8664 0.076 Uiso 0.50 1 calc PR C 1
C3T4 C -0.1710(5) 1.4341(3) 0.7912(4) 0.052(4) Uiso 0.50 1 d PG C 1
H3TD H -0.1854 1.3928 0.7910 0.062 Uiso 0.50 1 calc PR C 1
C3T5 C -0.1487(5) 1.4548(3) 0.7467(4) 0.077(5) Uiso 0.50 1 d PG C 1
H3TE H -0.1479 1.4277 0.7161 0.093 Uiso 0.50 1 calc PR C 1
C3T6 C -0.1276(5) 1.5153(4) 0.7470(3) 0.061(4) Uiso 0.50 1 d PG C 1
H3TF H -0.1124 1.5294 0.7166 0.073 Uiso 0.50 1 calc PR C 1
C13Y C -0.1336(7) 1.6191(3) 0.8000(5) 0.092(7) Uiso 0.50 1 d PRD C 2
H13E H -0.1552 1.6264 0.8316 0.110 Uiso 0.50 1 calc PR C 2
H13F H -0.0901 1.6399 0.8074 0.110 Uiso 0.50 1 calc PR C 2
C3TA C -0.1452(6) 1.5477(3) 0.7797(5) 0.075(6) Uiso 0.50 1 d PGD C 2
C3TB C -0.1455(5) 1.5175(5) 0.8206(4) 0.067(5) Uiso 0.50 1 d PG C 2
H3TG H -0.1384 1.5385 0.8552 0.080 Uiso 0.50 1 calc PR C 2
C3TC C -0.1563(5) 1.4566(5) 0.8109(4) 0.060(4) Uiso 0.50 1 d PG C 2
H3TH H -0.1566 1.4359 0.8389 0.071 Uiso 0.50 1 calc PR C 2
C3TD C -0.1667(6) 1.4259(3) 0.7603(5) 0.079(5) Uiso 0.50 1 d PG C 2
H3TI H -0.1741 1.3842 0.7536 0.094 Uiso 0.50 1 calc PR C 2
C3TE C -0.1663(6) 1.4561(5) 0.7193(4) 0.086(6) Uiso 0.50 1 d PG C 2
H3TJ H -0.1734 1.4351 0.6847 0.103 Uiso 0.50 1 calc PR C 2
C3TF C -0.1556(6) 1.5170(5) 0.7291(4) 0.084(6) Uiso 0.50 1 d PG C 2
H3TK H -0.1553 1.5377 0.7011 0.100 Uiso 0.50 1 calc PR C 2
C1U C -0.2561(2) 1.1674(2) 1.0558(2) 0.0237(11) Uani 1 1 d . . .
C2U C -0.3096(2) 1.1821(2) 1.0638(2) 0.0232(11) Uani 1 1 d . . .
C3U C -0.3480(2) 1.1739(2) 1.0206(2) 0.0248(11) Uani 1 1 d . . .
H3UA H -0.3842 1.1847 1.0254 0.030 Uiso 1 1 calc R . .
C4U C -0.3369(2) 1.1505(2) 0.9700(2) 0.0227(10) Uani 1 1 d . . .
C5U C -0.2825(2) 1.1378(2) 0.9647(2) 0.0254(11) Uani 1 1 d . . .
C6U C -0.2415(2) 1.1456(2) 1.0065(2) 0.0250(11) Uani 1 1 d . . .
H6UA H -0.2045 1.1363 1.0015 0.030 Uiso 1 1 calc R . .
C7U C -0.3233(2) 1.2055(2) 1.1183(2) 0.0275(12) Uani 1 1 d . . .
H7UA H -0.3081 1.1831 1.1417 0.033 Uiso 1 1 calc R . .
C8U C -0.3903(2) 1.1957(2) 1.1277(2) 0.0304(12) Uani 1 1 d . . .
H8UA H -0.4090 1.2115 1.1014 0.037 Uiso 1 1 calc R . .
H8UB H -0.3943 1.2178 1.1622 0.037 Uiso 1 1 calc R . .
C9U C -0.4239(3) 1.1301(3) 1.1249(3) 0.0417(15) Uani 1 1 d . . .
H9UA H -0.4235 1.1093 1.0890 0.050 Uiso 1 1 calc R . .
H9UB H -0.4015 1.1135 1.1479 0.050 Uiso 1 1 calc R . .
C1U1 C -0.48883(14) 1.11725(19) 1.13999(18) 0.0414(15) Uani 1 1 d G . .
C1U2 C -0.52414(19) 1.15361(18) 1.1324(2) 0.0552(19) Uani 1 1 d G . .
H1UA H -0.5072 1.1887 1.1188 0.066 Uiso 1 1 calc R . .
C1U3 C -0.58420(18) 1.1387(2) 1.1447(2) 0.069(2) Uani 1 1 d G . .
H1UB H -0.6083 1.1635 1.1395 0.083 Uiso 1 1 calc R . .
C1U4 C -0.60896(15) 1.0874(2) 1.1646(2) 0.074(3) Uani 1 1 d G . .
H1UC H -0.6500 1.0771 1.1730 0.088 Uiso 1 1 calc R . .
C1U5 C -0.5737(2) 1.05100(19) 1.1722(2) 0.070(2) Uani 1 1 d G . .
H1UD H -0.5906 1.0159 1.1858 0.083 Uiso 1 1 calc R . .
C1U6 C -0.51360(19) 1.06595(18) 1.15988(19) 0.0530(18) Uani 1 1 d G . .
H1UE H -0.4895 1.0411 1.1651 0.064 Uiso 1 1 calc R . .
C2U1 C -0.19422(16) 1.04962(14) 0.90701(16) 0.0281(12) Uani 1 1 d G . .
C2U2 C -0.13605(14) 1.04882(16) 0.91956(18) 0.0453(16) Uani 1 1 d G . .
H2UA H -0.1032 1.0837 0.9217 0.054 Uiso 1 1 calc R . .
C2U3 C -0.12593(16) 0.9970(2) 0.9289(2) 0.0555(19) Uani 1 1 d G . .
H2UB H -0.0862 0.9964 0.9375 0.067 Uiso 1 1 calc R . .
C2U4 C -0.1740(2) 0.94587(16) 0.9258(2) 0.059(2) Uani 1 1 d G . .
H2UC H -0.1671 0.9104 0.9322 0.071 Uiso 1 1 calc R . .
C2U5 C -0.23215(18) 0.94667(14) 0.9132(2) 0.0561(19) Uani 1 1 d G . .
H2UD H -0.2650 0.9118 0.9111 0.067 Uiso 1 1 calc R . .
C2U6 C -0.24227(13) 0.99854(17) 0.90385(18) 0.0440(16) Uani 1 1 d G . .
H2UE H -0.2820 0.9991 0.8953 0.053 Uiso 1 1 calc R . .
C3U1 C -0.22670(18) 1.1027(2) 0.82517(11) 0.0337(13) Uani 1 1 d G . .
C3U2 C -0.28631(16) 1.0875(2) 0.80585(15) 0.0491(18) Uani 1 1 d G . .
H3UB H -0.3180 1.0822 0.8289 0.059 Uiso 1 1 calc R . .
C3U3 C -0.29950(19) 1.0800(2) 0.75287(16) 0.068(2) Uani 1 1 d G . .
H3UC H -0.3402 1.0696 0.7397 0.081 Uiso 1 1 calc R . .
C3U4 C -0.2531(3) 1.0877(2) 0.71921(11) 0.076(3) Uani 1 1 d G . .
H3UD H -0.2621 1.0826 0.6830 0.091 Uiso 1 1 calc R . .
C3U5 C -0.1935(2) 1.1030(2) 0.73853(15) 0.072(3) Uani 1 1 d G . .
H3UE H -0.1617 1.1082 0.7155 0.087 Uiso 1 1 calc R . .
C3U6 C -0.18027(15) 1.1105(2) 0.79151(16) 0.0531(18) Uani 1 1 d G . .
H3UF H -0.1395 1.1209 0.8047 0.064 Uiso 1 1 calc R . .
C4U1 C -0.14453(16) 1.10267(13) 1.08891(16) 0.0295(12) Uani 1 1 d G . .
C4U2 C -0.18906(15) 1.05744(17) 1.10472(18) 0.0453(16) Uani 1 1 d G . .
H4UA H -0.2238 1.0652 1.1196 0.054 Uiso 1 1 calc R . .
C4U3 C -0.18281(19) 1.00086(15) 1.0988(2) 0.062(2) Uani 1 1 d G . .
H4UB H -0.2132 0.9699 1.1096 0.075 Uiso 1 1 calc R . .
C4U4 C -0.1320(2) 0.98950(14) 1.0770(2) 0.0555(19) Uani 1 1 d G . .
H4UC H -0.1278 0.9508 1.0729 0.067 Uiso 1 1 calc R . .
C4U5 C -0.08750(17) 1.03473(18) 1.06116(19) 0.0522(18) Uani 1 1 d G . .
H4UD H -0.0528 1.0270 1.0463 0.063 Uiso 1 1 calc R . .
C4U6 C -0.09375(15) 1.09132(15) 1.06713(17) 0.0399(14) Uani 1 1 d G . .
H4UE H -0.0633 1.1222 1.0563 0.048 Uiso 1 1 calc R . .
C5U1 C -0.13531(15) 1.19583(19) 1.17260(10) 0.0297(12) Uani 1 1 d G . .
C5U2 C -0.18251(12) 1.19229(19) 1.20533(13) 0.0363(14) Uani 1 1 d G . .
H5UA H -0.2230 1.1809 1.1912 0.044 Uiso 1 1 calc R . .
C5U3 C -0.17051(15) 1.2055(2) 1.25873(12) 0.0455(16) Uani 1 1 d G . .
H5UB H -0.2028 1.2031 1.2811 0.055 Uiso 1 1 calc R . .
C5U4 C -0.11132(17) 1.2222(2) 1.27939(10) 0.0432(15) Uani 1 1 d G . .
H5UC H -0.1031 1.2312 1.3159 0.052 Uiso 1 1 calc R . .
C5U5 C -0.06412(13) 1.2257(2) 1.24666(14) 0.0508(18) Uani 1 1 d G . .
H5UD H -0.0237 1.2372 1.2608 0.061 Uiso 1 1 calc R . .
C5U6 C -0.07612(13) 1.2126(2) 1.19327(13) 0.0423(15) Uani 1 1 d G . .
H5UE H -0.0439 1.2150 1.1709 0.051 Uiso 1 1 calc R . .
C1V C -0.2748(3) 1.2931(3) 1.1890(2) 0.0323(13) Uani 1 1 d . . .
C2V C -0.2889(2) 1.2706(2) 1.1364(2) 0.0272(12) Uani 1 1 d . . .
C3V C -0.2703(2) 1.3109(2) 1.1027(2) 0.0254(11) Uani 1 1 d . . .
H3VA H -0.2797 1.2974 1.0666 0.030 Uiso 1 1 calc R . .
C4V C -0.2386(2) 1.3701(2) 1.1200(2) 0.0267(11) Uani 1 1 d . . .
C5V C -0.2256(2) 1.3892(3) 1.1732(2) 0.0304(12) Uani 1 1 d . . .
C6V C -0.2434(3) 1.3509(3) 1.2079(2) 0.0325(13) Uani 1 1 d . . .
H6VA H -0.2341 1.3642 1.2440 0.039 Uiso 1 1 calc R . .
C7V C -0.2198(2) 1.4140(2) 1.0834(2) 0.0259(11) Uani 1 1 d . E .
H7VA H -0.1801 1.4419 1.0985 0.031 Uiso 1 1 calc R . .
C8V C -0.2633(3) 1.4521(3) 1.0837(2) 0.0365(14) Uani 1 1 d . . .
H8VA H -0.2695 1.4672 1.1201 0.044 Uiso 1 1 calc R D 1
H8VB H -0.3028 1.4268 1.0672 0.044 Uiso 1 1 calc R D 1
C9V1 C -0.2403(3) 1.5049(3) 1.0551(3) 0.0505(18) Uani 0.75 1 d PD E 1
H9VA H -0.1968 1.5230 1.0650 0.061 Uiso 0.75 1 calc PR E 1
H9VB H -0.2441 1.4891 1.0175 0.061 Uiso 0.75 1 calc PR E 1
C1V1 C -0.2699(3) 1.5524(3) 1.0637(3) 0.048(2) Uiso 0.75 1 d PGD E 1
C1V2 C -0.2536(3) 1.5959(4) 1.1077(3) 0.069(3) Uiso 0.75 1 d PG E 1
H1VA H -0.2228 1.5957 1.1318 0.083 Uiso 0.75 1 calc PR E 1
C1V3 C -0.2825(4) 1.6397(3) 1.1166(3) 0.104(6) Uiso 0.75 1 d PG E 1
H1VB H -0.2714 1.6694 1.1467 0.125 Uiso 0.75 1 calc PR E 1
C1V4 C -0.3277(4) 1.6400(4) 1.0813(4) 0.113(5) Uiso 0.75 1 d PG E 1
H1VC H -0.3474 1.6699 1.0874 0.135 Uiso 0.75 1 calc PR E 1
C1V5 C -0.3439(4) 1.5965(4) 1.0373(4) 0.125(6) Uiso 0.75 1 d PG E 1
H1VD H -0.3748 1.5967 1.0132 0.150 Uiso 0.75 1 calc PR E 1
C1V6 C -0.3150(4) 1.5527(4) 1.0284(3) 0.086(4) Uiso 0.75 1 d PG E 1
H1VE H -0.3261 1.5230 0.9983 0.103 Uiso 0.75 1 calc PR E 1
C9VA C -0.2403(3) 1.5049(3) 1.0551(3) 0.0505(18) Uani 0.25 1 d PD E 2
H9VC H -0.2526 1.4941 1.0177 0.061 Uiso 0.25 1 calc PR E 2
H9VD H -0.1960 1.5223 1.0601 0.061 Uiso 0.25 1 calc PR E 2
C1VA C -0.2755(9) 1.5473(8) 1.0852(8) 0.079(12) Uiso 0.25 1 d PGD E 2
C1VB C -0.2436(8) 1.6066(9) 1.0886(7) 0.070(10) Uiso 0.25 1 d PG E 2
H1VF H -0.2031 1.6174 1.0788 0.084 Uiso 0.25 1 calc PR E 2
C1VC C -0.2709(9) 1.6501(8) 1.1063(7) 0.073(12) Uiso 0.25 1 d PG E 2
H1VG H -0.2491 1.6906 1.1086 0.088 Uiso 0.25 1 calc PR E 2
C1VD C -0.3302(9) 1.6343(9) 1.1206(8) 0.100(14) Uiso 0.25 1 d PG E 2
H1VH H -0.3489 1.6641 1.1327 0.120 Uiso 0.25 1 calc PR E 2
C1VE C -0.3621(9) 1.5751(9) 1.1173(8) 0.17(3) Uiso 0.25 1 d PG E 2
H1VI H -0.4027 1.5643 1.1270 0.199 Uiso 0.25 1 calc PR E 2
C1VF C -0.3348(9) 1.5316(8) 1.0996(8) 0.116(16) Uiso 0.25 1 d PG E 2
H1VJ H -0.3566 1.4911 1.0973 0.139 Uiso 0.25 1 calc PR E 2
C10V C -0.3239(3) 1.2631(3) 1.2625(2) 0.0444(16) Uani 1 1 d . . .
C11V C -0.3605(4) 1.2255(4) 1.3381(3) 0.076(3) Uani 1 1 d . . .
H11E H -0.3622 1.2666 1.3482 0.091 Uiso 1 1 calc R . .
H11F H -0.3380 1.2163 1.3663 0.091 Uiso 1 1 calc R . .
C2V1 C -0.42266(19) 1.1845(2) 1.33093(18) 0.0536(19) Uani 1 1 d G . .
C2V2 C -0.4397(2) 1.1415(2) 1.36193(17) 0.0551(19) Uani 1 1 d G . .
H2VA H -0.4113 1.1379 1.3867 0.066 Uiso 1 1 calc R . .
C2V3 C -0.4982(2) 1.1038(2) 1.3567(2) 0.079(3) Uani 1 1 d G . .
H2VB H -0.5099 1.0744 1.3779 0.094 Uiso 1 1 calc R . .
C2V4 C -0.53979(18) 1.1090(3) 1.3205(2) 0.096(4) Uani 1 1 d G . .
H2VC H -0.5798 1.0832 1.3169 0.116 Uiso 1 1 calc R . .
C2V5 C -0.5228(2) 1.1520(3) 1.2895(2) 0.099(4) Uani 1 1 d G . .
H2VD H -0.5512 1.1556 1.2647 0.119 Uiso 1 1 calc R . .
C2V6 C -0.4642(3) 1.1897(2) 1.29471(19) 0.074(3) Uani 1 1 d G . .
H2VE H -0.4526 1.2191 1.2735 0.089 Uiso 1 1 calc R . .
C12V C -0.1848(3) 1.4788(3) 1.2354(2) 0.0328(13) Uani 1 1 d . . .
C13V C -0.1316(3) 1.5729(3) 1.2812(2) 0.0400(15) Uani 1 1 d . . .
H13E H -0.1653 1.5639 1.3043 0.048 Uiso 1 1 calc R . .
H13F H -0.1264 1.6131 1.2737 0.048 Uiso 1 1 calc R . .
C3V1 C -0.07435(17) 1.5703(2) 1.30753(17) 0.0453(17) Uani 1 1 d G . .
C3V2 C -0.0194(2) 1.6070(2) 1.2965(2) 0.068(2) Uani 1 1 d G . .
H3VB H -0.0184 1.6343 1.2738 0.082 Uiso 1 1 calc R . .
C3V3 C 0.03411(17) 1.6039(3) 1.3187(3) 0.094(4) Uani 1 1 d G . .
H3VC H 0.0717 1.6290 1.3111 0.113 Uiso 1 1 calc R . .
C3V4 C 0.0326(2) 1.5640(3) 1.3519(3) 0.112(5) Uani 1 1 d G . .
H3VD H 0.0692 1.5619 1.3671 0.135 Uiso 1 1 calc R . .
C3V5 C -0.0223(3) 1.5273(2) 1.3629(2) 0.083(3) Uani 1 1 d G . .
H3VE H -0.0233 1.5001 1.3857 0.100 Uiso 1 1 calc R . .
C3V6 C -0.0758(2) 1.5305(2) 1.34076(19) 0.0543(19) Uani 1 1 d G . .
H3VF H -0.1134 1.5054 1.3483 0.065 Uiso 1 1 calc R . .
C1W C -0.1529(2) 1.3722(2) 1.02306(19) 0.0238(11) Uani 1 1 d . E .
C2W C -0.2075(2) 1.3856(2) 1.03003(19) 0.0237(11) Uani 1 1 d . . .
C3W C -0.2468(2) 1.3746(2) 0.98652(19) 0.0223(10) Uani 1 1 d . E .
H3WA H -0.2850 1.3814 0.9910 0.027 Uiso 1 1 calc R . .
C4W C -0.2327(2) 1.3543(2) 0.93697(19) 0.0227(11) Uani 1 1 d . . .
C5W C -0.1767(2) 1.3432(2) 0.93182(19) 0.0230(11) Uani 1 1 d . E .
C6W C -0.1369(2) 1.3516(2) 0.9748(2) 0.0230(11) Uani 1 1 d . . .
H6WA H -0.0994 1.3432 0.9708 0.028 Uiso 1 1 calc R E .
C7W C -0.2748(2) 1.3464(2) 0.8899(2) 0.0266(11) Uani 1 1 d . E .
H7WA H -0.2498 1.3614 0.8615 0.032 Uiso 1 1 calc R . .
C8W C -0.3206(3) 1.3821(3) 0.9007(2) 0.0354(13) Uani 1 1 d . . .
H8WA H -0.3465 1.3662 0.9278 0.042 Uiso 1 1 calc R E .
H8WB H -0.2977 1.4234 0.9154 0.042 Uiso 1 1 calc R . .
C9W C -0.3615(4) 1.3835(4) 0.8558(3) 0.066(2) Uani 1 1 d . E .
H9WA H -0.3374 1.4067 0.8314 0.079 Uiso 1 1 calc R . .
H9WB H -0.3803 1.3428 0.8370 0.079 Uiso 1 1 calc R . .
C1W1 C -0.4102(3) 1.4109(3) 0.8749(3) 0.079(3) Uiso 1 1 d G . .
C1W2 C -0.4662(4) 1.3754(3) 0.8851(3) 0.108(4) Uiso 1 1 d G E .
H1WA H -0.4748 1.3336 0.8781 0.130 Uiso 1 1 calc R . .
C1W3 C -0.5096(3) 1.4009(4) 0.9056(4) 0.163(6) Uiso 1 1 d G E .
H1WB H -0.5478 1.3766 0.9126 0.195 Uiso 1 1 calc R . .
C1W4 C -0.4970(4) 1.4621(4) 0.9159(4) 0.147(5) Uiso 1 1 d G E .
H1WC H -0.5266 1.4796 0.9300 0.176 Uiso 1 1 calc R . .
C1W5 C -0.4410(4) 1.4976(3) 0.9057(3) 0.123(4) Uiso 1 1 d G E .
H1WD H -0.4323 1.5394 0.9128 0.148 Uiso 1 1 calc R . .
C1W6 C -0.3976(3) 1.4720(3) 0.8852(3) 0.101(3) Uiso 1 1 d G E .
H1WE H -0.3593 1.4963 0.8783 0.121 Uiso 1 1 calc R . .
C2W1 C -0.05736(17) 1.37878(17) 1.14928(10) 0.0281(12) Uani 1 1 d G . .
C2W2 C -0.10102(16) 1.34288(15) 1.17506(13) 0.0422(15) Uani 1 1 d G . .
H2WA H -0.1301 1.3092 1.1561 0.051 Uiso 1 1 calc R . .
C2W3 C -0.10210(18) 1.35622(17) 1.22862(14) 0.0451(16) Uani 1 1 d G . .
H2WB H -0.1319 1.3317 1.2462 0.054 Uiso 1 1 calc R . .
C2W4 C -0.0595(2) 1.40546(19) 1.25640(10) 0.0483(17) Uani 1 1 d G . .
H2WC H -0.0602 1.4146 1.2930 0.058 Uiso 1 1 calc R . .
C2W5 C -0.0158(2) 1.44136(18) 1.23062(14) 0.067(2) Uani 1 1 d G . .
H2WD H 0.0133 1.4750 1.2496 0.081 Uiso 1 1 calc R . .
C2W6 C -0.01477(17) 1.42802(17) 1.17706(14) 0.0479(17) Uani 1 1 d G . .
H2WE H 0.0151 1.4526 1.1594 0.058 Uiso 1 1 calc R . .
C3W1 C 0.00382(13) 1.40845(14) 1.05828(15) 0.0272(11) Uani 1 1 d G . .
C3W2 C 0.05289(16) 1.38953(12) 1.04154(16) 0.0354(13) Uani 1 1 d G . .
H3WB H 0.0514 1.3492 1.0394 0.042 Uiso 1 1 calc R . .
C3W3 C 0.10418(14) 1.42959(17) 1.02797(17) 0.0458(16) Uani 1 1 d G . .
H3WC H 0.1377 1.4167 1.0165 0.055 Uiso 1 1 calc R . .
C3W4 C 0.10641(15) 1.48857(15) 1.03114(17) 0.0445(16) Uani 1 1 d G . .
H3WD H 0.1415 1.5160 1.0219 0.053 Uiso 1 1 calc R . .
C3W5 C 0.05734(18) 1.50749(12) 1.04787(18) 0.0446(16) Uani 1 1 d G . .
H3WE H 0.0589 1.5478 1.0500 0.053 Uiso 1 1 calc R . .
C3W6 C 0.00604(15) 1.46743(15) 1.06144(16) 0.0388(14) Uani 1 1 d G . .
H3WF H -0.0275 1.4804 1.0729 0.047 Uiso 1 1 calc R . .
C4W1 C -0.03751(12) 1.34560(15) 0.87285(14) 0.0279(12) Uani 1 1 d G . .
C4W2 C -0.02740(14) 1.39070(17) 0.84393(14) 0.0364(13) Uani 1 1 d G . .
H4WA H -0.0603 1.3967 0.8259 0.044 Uiso 1 1 calc R . .
C4W3 C 0.03082(17) 1.42705(15) 0.84144(15) 0.0420(15) Uani 1 1 d G . .
H4WB H 0.0377 1.4579 0.8217 0.050 Uiso 1 1 calc R . .
C4W4 C 0.07893(13) 1.41830(17) 0.86788(16) 0.0440(16) Uani 1 1 d G . .
H4WC H 0.1187 1.4431 0.8662 0.053 Uiso 1 1 calc R . .
C4W5 C 0.06882(13) 1.37320(18) 0.89681(15) 0.0430(15) Uani 1 1 d G . .
H4WD H 0.1017 1.3672 0.9149 0.052 Uiso 1 1 calc R . .
C4W6 C 0.01060(16) 1.33684(15) 0.89929(14) 0.0368(14) Uani 1 1 d G . .
H4WE H 0.0037 1.3060 0.9191 0.044 Uiso 1 1 calc R . .
C5W1 C -0.12554(18) 1.2693(2) 0.79932(11) 0.0336(13) Uani 1 1 d G . .
C5W2 C -0.18218(16) 1.2619(2) 0.77632(15) 0.0520(18) Uani 1 1 d G . .
H5WA H -0.2138 1.2684 0.7971 0.062 Uiso 1 1 calc R . .
C5W3 C -0.19261(19) 1.2452(2) 0.72291(16) 0.070(2) Uani 1 1 d G . .
H5WB H -0.2313 1.2402 0.7072 0.084 Uiso 1 1 calc R . .
C5W4 C -0.1464(3) 1.2358(3) 0.69249(11) 0.070(2) Uani 1 1 d G . .
H5WC H -0.1535 1.2243 0.6560 0.084 Uiso 1 1 calc R . .
C5W5 C -0.0898(2) 1.2431(3) 0.71549(16) 0.075(3) Uani 1 1 d G . .
H5WD H -0.0582 1.2366 0.6947 0.090 Uiso 1 1 calc R . .
C5W6 C -0.07933(15) 1.2598(2) 0.76890(16) 0.057(2) Uani 1 1 d G . .
H5WE H -0.0406 1.2648 0.7846 0.068 Uiso 1 1 calc R . .
C1X C -0.3287(2) 1.2606(2) 0.8186(2) 0.0275(12) Uani 1 1 d . E .
C2X C -0.3096(2) 1.2811(2) 0.8702(2) 0.0265(11) Uani 1 1 d . . .
C3X C -0.3267(2) 1.2406(2) 0.9037(2) 0.0245(11) Uani 1 1 d . E .
H3XA H -0.3130 1.2530 0.9391 0.029 Uiso 1 1 calc R . .
C4X C -0.3632(2) 1.1824(2) 0.8875(2) 0.0270(11) Uani 1 1 d . . .
C5X C -0.3829(2) 1.1673(2) 0.8356(2) 0.0276(12) Uani 1 1 d . E .
C6X C -0.3646(2) 1.2043(3) 0.8004(2) 0.0309(12) Uani 1 1 d . . .
H6XA H -0.3765 1.1914 0.7645 0.037 Uiso 1 1 calc R E .
C7X C -0.3811(2) 1.1376(2) 0.9236(2) 0.0261(11) Uani 1 1 d . E .
H7XA H -0.3787 1.0995 0.9030 0.031 Uiso 1 1 calc R . .
C8X C -0.4476(2) 1.1269(2) 0.9360(2) 0.0292(12) Uani 1 1 d . . .
H8XA H -0.4515 1.1597 0.9629 0.035 Uiso 1 1 calc R E .
H8XB H -0.4718 1.1264 0.9045 0.035 Uiso 1 1 calc R . .
C9X C -0.4725(3) 1.0684(3) 0.9553(3) 0.0427(15) Uani 1 1 d . E .
H9XA H -0.4620 1.0368 0.9313 0.051 Uiso 1 1 calc R . .
H9XB H -0.4526 1.0716 0.9897 0.051 Uiso 1 1 calc R . .
C1X1 C -0.54005(14) 1.0507(2) 0.95975(17) 0.0423(15) Uani 1 1 d G . .
C1X2 C -0.56269(19) 1.0532(3) 1.00867(14) 0.063(2) Uani 1 1 d G E .
H1XA H -0.5358 1.0667 1.0387 0.076 Uiso 1 1 calc R . .
C1X3 C -0.6247(2) 1.0362(3) 1.01364(16) 0.080(3) Uani 1 1 d G E .
H1XB H -0.6401 1.0379 1.0471 0.096 Uiso 1 1 calc R . .
C1X4 C -0.66401(14) 1.0165(3) 0.9697(2) 0.080(3) Uani 1 1 d G E .
H1XC H -0.7064 1.0049 0.9731 0.096 Uiso 1 1 calc R . .
C1X5 C -0.64137(18) 1.0139(3) 0.92076(17) 0.084(3) Uani 1 1 d G E .
H1XD H -0.6683 1.0005 0.8907 0.101 Uiso 1 1 calc R . .
C1X6 C -0.57940(19) 1.0310(3) 0.91579(14) 0.067(2) Uani 1 1 d G E .
H1XE H -0.5639 1.0293 0.8824 0.081 Uiso 1 1 calc R . .
C10X C -0.3408(3) 1.3060(3) 0.7453(3) 0.0436(16) Uani 1 1 d . F .
C11X C -0.3275(6) 1.3470(6) 0.6684(4) 0.037(3) Uiso 0.50 1 d PD F 1
H11G H -0.3385 1.3843 0.6744 0.045 Uiso 0.50 1 calc PR F 1
H11H H -0.3646 1.3145 0.6560 0.045 Uiso 0.50 1 calc PR F 1
C2X1 C -0.2841(4) 1.3497(4) 0.6274(3) 0.049(3) Uiso 0.50 1 d PGD F 1
C2X2 C -0.2286(5) 1.3402(5) 0.6361(4) 0.061(4) Uiso 0.50 1 d PG F 1
H2XA H -0.2192 1.3299 0.6680 0.073 Uiso 0.50 1 calc PR F 1
C2X3 C -0.1869(4) 1.3459(6) 0.5982(5) 0.116(8) Uiso 0.50 1 d PG F 1
H2XB H -0.1490 1.3394 0.6042 0.139 Uiso 0.50 1 calc PR F 1
C2X4 C -0.2006(5) 1.3610(5) 0.5516(4) 0.067(4) Uiso 0.50 1 d PG F 1
H2XC H -0.1721 1.3648 0.5256 0.081 Uiso 0.50 1 calc PR F 1
C2X5 C -0.2561(5) 1.3704(5) 0.5428(3) 0.069(5) Uiso 0.50 1 d PG F 1
H2XD H -0.2655 1.3807 0.5109 0.083 Uiso 0.50 1 calc PR F 1
C2X6 C -0.2978(4) 1.3647(5) 0.5807(4) 0.056(4) Uiso 0.50 1 d PG F 1
H2XE H -0.3357 1.3712 0.5747 0.068 Uiso 0.50 1 calc PR F 1
C11Y C -0.3387(9) 1.3593(7) 0.6805(7) 0.063(5) Uiso 0.50 1 d PD F 2
H11I H -0.3807 1.3330 0.6752 0.075 Uiso 0.50 1 calc PR F 2
H11J H -0.3203 1.3571 0.6467 0.075 Uiso 0.50 1 calc PR F 2
C2XA C -0.3398(5) 1.4222(4) 0.6992(5) 0.061(4) Uiso 0.50 1 d PGD F 2
C2XB C -0.3722(5) 1.4452(4) 0.6675(3) 0.094(6) Uiso 0.50 1 d PG F 2
H2XF H -0.3902 1.4224 0.6351 0.113 Uiso 0.50 1 calc PR F 2
C2XC C -0.3782(4) 1.5014(4) 0.6832(4) 0.036(3) Uiso 0.50 1 d PG F 2
H2XG H -0.4003 1.5170 0.6615 0.043 Uiso 0.50 1 calc PR F 2
C2XD C -0.3518(6) 1.5346(4) 0.7306(4) 0.115(8) Uiso 0.50 1 d PG F 2
H2XH H -0.3559 1.5730 0.7413 0.138 Uiso 0.50 1 calc PR F 2
C2XE C -0.3194(6) 1.5117(5) 0.7623(4) 0.094(6) Uiso 0.50 1 d PG F 2
H2XI H -0.3014 1.5344 0.7947 0.113 Uiso 0.50 1 calc PR F 2
C2XF C -0.3134(5) 1.4555(5) 0.7467(4) 0.082(5) Uiso 0.50 1 d PG F 2
H2XJ H -0.2913 1.4398 0.7683 0.099 Uiso 0.50 1 calc PR F 2
C12X C -0.4690(3) 1.0992(3) 0.7879(2) 0.0379(14) Uani 1 1 d . . .
C13X C -0.5400(3) 1.0225(4) 0.7316(3) 0.061(2) Uani 1 1 d . . .
H13G H -0.5341 0.9889 0.7070 0.073 Uiso 1 1 calc R . .
H13H H -0.5381 1.0550 0.7123 0.073 Uiso 1 1 calc R . .
C3X1 C -0.60058(19) 1.0041(2) 0.7524(2) 0.0502(18) Uani 1 1 d G . .
C3X2 C -0.6348(3) 1.0428(2) 0.7654(2) 0.081(3) Uani 1 1 d G . .
H3XB H -0.6176 1.0839 0.7655 0.097 Uiso 1 1 calc R . .
C3X3 C -0.6942(3) 1.0215(3) 0.7782(2) 0.107(4) Uani 1 1 d G . .
H3XC H -0.7176 1.0480 0.7870 0.128 Uiso 1 1 calc R . .
C3X4 C -0.7194(2) 0.9615(4) 0.7780(2) 0.107(4) Uani 1 1 d G . .
H3XD H -0.7600 0.9469 0.7867 0.128 Uiso 1 1 calc R . .
C3X5 C -0.6851(3) 0.9228(2) 0.7650(3) 0.109(4) Uani 1 1 d G . .
H3XE H -0.7023 0.8817 0.7648 0.131 Uiso 1 1 calc R . .
C3X6 C -0.6257(2) 0.9441(2) 0.7522(2) 0.073(3) Uani 1 1 d G . .
H3XF H -0.6023 0.9176 0.7433 0.087 Uiso 1 1 calc R . .
C100 C -0.9418(4) 0.1357(4) 1.1504(3) 0.080(3) Uani 1 1 d D . .
H10A H -0.9673 0.1598 1.1412 0.096 Uiso 1 1 calc R . .
H10B H -0.9398 0.1071 1.1191 0.096 Uiso 1 1 calc R . .
Cl10 Cl -0.97422(14) 0.09794(17) 1.19803(13) 0.1243(13) Uani 1 1 d D . .
Cl11 Cl -0.87030(12) 0.18097(15) 1.17019(12) 0.1077(10) Uani 1 1 d D . .
C200 C -0.4144(4) 0.1485(4) 0.6388(4) 0.085(3) Uani 1 1 d D . .
H20A H -0.4345 0.1381 0.6036 0.102 Uiso 1 1 calc R . .
H20B H -0.4356 0.1729 0.6610 0.102 Uiso 1 1 calc R . .
Cl20 Cl -0.34039(13) 0.18947(14) 0.63593(15) 0.1158(11) Uani 1 1 d D . .
Cl21 Cl -0.42044(13) 0.08395(15) 0.66333(10) 0.0970(9) Uani 1 1 d D . .
C300 C -0.9860(5) 0.3122(4) 1.3994(5) 0.109(4) Uani 1 1 d D . .
H30A H -0.9933 0.2953 1.3620 0.131 Uiso 1 1 calc R . .
H30B H -0.9495 0.3040 1.4122 0.131 Uiso 1 1 calc R . .
Cl30 Cl -0.9740(2) 0.38762(18) 1.4077(3) 0.218(3) Uani 1 1 d D . .
Cl31 Cl -1.04656(14) 0.27935(15) 1.43182(11) 0.1009(9) Uani 1 1 d D . .
C400 C -0.9748(4) 0.3324(4) 1.5634(4) 0.086(3) Uani 1 1 d D . .
H40A H -0.9957 0.3485 1.5388 0.104 Uiso 1 1 calc R . .
H40B H -0.9666 0.3605 1.5967 0.104 Uiso 1 1 calc R . .
Cl40 Cl -1.02187(18) 0.26438(14) 1.57308(13) 0.1244(12) Uani 1 1 d D . .
Cl41 Cl -0.90655(14) 0.32668(15) 1.53906(19) 0.1405(16) Uani 1 1 d D . .
C500 C -0.4686(7) 0.3388(5) 1.0402(7) 0.190(9) Uani 1 1 d D . .
H50A H -0.4820 0.3365 1.0757 0.228 Uiso 1 1 calc R . .
H50B H -0.5043 0.3217 1.0154 0.228 Uiso 1 1 calc R . .
Cl50 Cl -0.4329(3) 0.4128(3) 1.0344(2) 0.207(2) Uani 1 1 d D . .
Cl51 Cl -0.41554(19) 0.30120(19) 1.0267(2) 0.1676(19) Uani 1 1 d D . .
C600 C -0.2414(10) 1.2237(7) 0.4538(6) 0.100(7) Uiso 0.25 1 d PD G 1
H60A H -0.2042 1.2574 0.4617 0.120 Uiso 0.25 1 calc PR G 1
H60B H -0.2743 1.2409 0.4474 0.120 Uiso 0.25 1 calc PR G 1
Cl60 Cl -0.2554(6) 1.1988(6) 0.5078(5) 0.105(4) Uiso 0.25 1 d PD G 1
C601 C -0.2414(10) 1.2237(7) 0.4538(6) 0.100(7) Uiso 0.25 1 d PD G 2
H60C H -0.2614 1.2544 0.4505 0.120 Uiso 0.25 1 calc PR G 2
H60D H -0.2033 1.2412 0.4756 0.120 Uiso 0.25 1 calc PR G 2
Cl62 Cl -0.2907(5) 1.1601(5) 0.4755(4) 0.085(3) Uiso 0.25 1 d PD G 2
Cl61 Cl -0.2322(4) 1.1849(4) 0.3957(3) 0.146(3) Uiso 0.50 1 d PD . .
C700 C -0.7831(12) 1.1762(15) 0.9355(9) 0.159(12) Uiso 0.50 1 d PD . .
H70A H -0.7931 1.2135 0.9473 0.191 Uiso 0.50 1 calc PR . .
H70B H -0.8214 1.1458 0.9221 0.191 Uiso 0.50 1 calc PR . .
Cl70 Cl -0.7584(7) 1.1566(7) 0.9867(6) 0.252(6) Uiso 0.50 1 d PD . .
Cl71 Cl -0.7395(5) 1.1861(5) 0.8857(5) 0.194(4) Uiso 0.50 1 d PD . .
O100 O -0.5654(6) 1.2238(6) 0.9247(5) 0.077(3) Uiso 0.50 1 d P H 1
O101 O -0.5426(5) 1.2154(5) 0.8996(4) 0.063(3) Uiso 0.50 1 d P I 2
O110 O -0.5985(7) 1.2261(7) 1.0338(6) 0.113(5) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 '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
O2Q P1 C4Q1 103.9(2) . . ?
O2Q P1 C5Q1 99.2(2) . . ?
C4Q1 P1 C5Q1 103.6(2) . . ?
O2Q P1 Ag1 116.26(16) . . ?
C4Q1 P1 Ag1 120.00(15) . . ?
C5Q1 P1 Ag1 111.26(17) . . ?
O1Q P2 C3Q1 97.43(19) . . ?
O1Q P2 C2Q1 102.50(19) . . ?
C3Q1 P2 C2Q1 103.6(2) . . ?
O1Q P2 Ag2 118.57(15) . . ?
C3Q1 P2 Ag2 111.35(15) . . ?
C2Q1 P2 Ag2 120.12(14) . . ?
O1S P3 C3S1 97.5(2) . . ?
O1S P3 C2S1 105.4(2) . . ?
C3S1 P3 C2S1 103.0(2) . . ?
O1S P3 Ag2 121.53(15) . . ?
C3S1 P3 Ag2 107.98(19) . . ?
C2S1 P3 Ag2 117.95(15) . . ?
O2S P4 C4S1 105.8(2) . . ?
O2S P4 C5S1 97.1(2) . . ?
C4S1 P4 C5S1 105.2(2) . . ?
O2S P4 Ag1 116.26(15) . . ?
C4S1 P4 Ag1 116.58(14) . . ?
C5S1 P4 Ag1 113.69(16) . . ?
P1 Ag1 P4 130.53(5) . . ?
P1 Ag1 Cl1 113.95(6) . . ?
P4 Ag1 Cl1 114.21(6) . . ?
P3 Ag2 P2 121.74(5) . . ?
P3 Ag2 Cl1 118.67(5) . . ?
P2 Ag2 Cl1 117.58(5) . . ?
P3 Ag2 Cl2 102.75(5) . . ?
P2 Ag2 Cl2 97.39(5) . . ?
Cl1 Ag2 Cl2 83.37(5) . . ?
Cl3 Hg1 Cl4 136.92(7) . . ?
Cl3 Hg1 Cl2 110.72(7) . . ?
Cl4 Hg1 Cl2 108.43(7) . . ?
Cl3 Hg1 Cl1 99.21(6) . . ?
Cl4 Hg1 Cl1 103.03(6) . . ?
Cl2 Hg1 Cl1 82.50(5) . . ?
Ag1 Cl1 Ag2 101.56(5) . . ?
Ag1 Cl1 Hg1 162.86(7) . . ?
Ag2 Cl1 Hg1 95.34(5) . . ?
Hg1 Cl2 Ag2 98.77(5) . . ?
O2U P5 C2U1 103.4(2) . . ?
O2U P5 C3U1 98.06(19) . . ?
C2U1 P5 C3U1 105.3(2) . . ?
O2U P5 Ag3 118.64(15) . . ?
C2U1 P5 Ag3 119.97(14) . . ?
C3U1 P5 Ag3 108.66(15) . . ?
O1U P6 C4U1 104.9(2) . . ?
O1U P6 C5U1 96.96(18) . . ?
C4U1 P6 C5U1 101.8(2) . . ?
O1U P6 Ag4 119.37(15) . . ?
C4U1 P6 Ag4 117.95(13) . . ?
C5U1 P6 Ag4 112.60(14) . . ?
O1W P7 C3W1 102.17(19) . . ?
O1W P7 C2W1 95.61(19) . . ?
C3W1 P7 C2W1 104.97(18) . . ?
O1W P7 Ag4 120.23(15) . . ?
C3W1 P7 Ag4 121.98(13) . . ?
C2W1 P7 Ag4 107.90(14) . . ?
O2W P8 C4W1 106.9(2) . . ?
O2W P8 C5W1 99.36(19) . . ?
C4W1 P8 C5W1 101.4(2) . . ?
O2W P8 Ag3 112.95(15) . . ?
C4W1 P8 Ag3 120.12(13) . . ?
C5W1 P8 Ag3 113.55(16) . . ?
P8 Ag3 P5 125.21(5) . . ?
P8 Ag3 Cl5 118.34(5) . . ?
P5 Ag3 Cl5 115.09(5) . . ?
P7 Ag4 P6 125.13(5) . . ?
P7 Ag4 Cl5 118.18(5) . . ?
P6 Ag4 Cl5 115.00(5) . . ?
P7 Ag4 Cl6 93.92(5) . . ?
P6 Ag4 Cl6 103.91(5) . . ?
Cl5 Ag4 Cl6 84.23(5) . . ?
Cl7 Hg2 Cl8 134.44(7) . . ?
Cl7 Hg2 Cl6 113.51(6) . . ?
Cl8 Hg2 Cl6 109.30(6) . . ?
Cl7 Hg2 Cl5 98.45(6) . . ?
Cl8 Hg2 Cl5 100.30(6) . . ?
Cl6 Hg2 Cl5 84.68(5) . . ?
Ag3 Cl5 Ag4 97.81(5) . . ?
Ag3 Cl5 Hg2 165.22(7) . . ?
Ag4 Cl5 Hg2 94.13(4) . . ?
Hg2 Cl6 Ag4 96.94(5) . . ?
C1Q O1Q P2 125.5(3) . . ?
C5Q O2Q P1 127.0(4) . . ?
C10R O1R C1R 122.5(4) . . ?
C10R O3R C11R 114.8(5) . . ?
C12R O4R C5R 116.1(5) . . ?
C12R O6R C13R 115.6(7) . . ?
C1S O1S P3 125.6(3) . . ?
C5S O2S P4 124.2(3) . . ?
C10T O1T C1T 114.0(4) . . ?
C10T O3T C11T 112.4(5) . . ?
C12T O4T C5T 117.2(5) . . ?
C1U O1U P6 126.9(3) . . ?
C5U O2U P5 125.2(3) . . ?
C10V O1V C1V 117.2(5) . . ?
C10V O3V C11V 116.0(6) . . ?
C12V O4V C5V 123.3(4) . . ?
C12V O6V C13V 116.4(5) . . ?
C1W O1W P7 127.2(3) . . ?
C5W O2W P8 122.5(3) . . ?
C10X O1X C1X 120.8(5) . . ?
C10X O3X C11X 120.8(7) . . ?
C10X O3X C11Y 111.7(9) . . ?
C11X O3X C11Y 20.7(8) . . ?
C12X O4X C5X 117.6(4) . . ?
C12X O6X C13X 116.9(6) . . ?
O1Q C1Q C6Q 123.4(5) . . ?
O1Q C1Q C2Q 114.5(4) . . ?
C6Q C1Q C2Q 122.0(5) . . ?
C1Q C2Q C3Q 116.9(5) . . ?
C1Q C2Q C7Q 119.6(5) . . ?
C3Q C2Q C7Q 123.4(5) . . ?
C4Q C3Q C2Q 123.1(5) . . ?
C3Q C4Q C5Q 116.8(5) . . ?
C3Q C4Q C7T 123.0(5) . . ?
C5Q C4Q C7T 120.1(5) . . ?
C6Q C5Q C4Q 122.7(5) . . ?
C6Q C5Q O2Q 121.6(5) . . ?
C4Q C5Q O2Q 115.6(5) . . ?
C5Q C6Q C1Q 118.2(5) . . ?
C2R C7Q C2Q 114.1(4) . . ?
C2R C7Q C8Q 109.5(4) . . ?
C2Q C7Q C8Q 114.5(4) . . ?
C9Q C8Q C7Q 115.2(5) . . ?
C1Q1 C9Q C8Q 111.2(5) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q 119.6(4) . . ?
C1Q6 C1Q1 C9Q 120.3(4) . . ?
C1Q3 C1Q2 C1Q1 120.0 . . ?
C1Q2 C1Q3 C1Q4 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P2 119.4(2) . . ?
C2Q6 C2Q1 P2 120.6(2) . . ?
C2Q1 C2Q2 C2Q3 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q6 C2Q5 C2Q4 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P2 122.2(2) . . ?
C3Q6 C3Q1 P2 117.8(2) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q4 C3Q3 C3Q2 120.0 . . ?
C3Q3 C3Q4 C3Q5 120.0 . . ?
C3Q6 C3Q5 C3Q4 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P1 119.4(2) . . ?
C4Q6 C4Q1 P1 120.5(2) . . ?
C4Q3 C4Q2 C4Q1 120.0 . . ?
C4Q4 C4Q3 C4Q2 120.0 . . ?
C4Q3 C4Q4 C4Q5 120.0 . . ?
C4Q6 C4Q5 C4Q4 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P1 117.5(3) . . ?
C5Q6 C5Q1 P1 122.5(3) . . ?
C5Q3 C5Q2 C5Q1 120.0 . . ?
C5Q4 C5Q3 C5Q2 120.0 . . ?
C5Q3 C5Q4 C5Q5 120.0 . . ?
C5Q4 C5Q5 C5Q6 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
C6R C1R C2R 121.4(5) . . ?
C6R C1R O1R 123.6(5) . . ?
C2R C1R O1R 114.8(5) . . ?
C1R C2R C3R 117.5(5) . . ?
C1R C2R C7Q 120.0(5) . . ?
C3R C2R C7Q 122.5(5) . . ?
C4R C3R C2R 122.6(5) . . ?
C5R C4R C3R 116.1(5) . . ?
C5R C4R C7R 120.7(5) . . ?
C3R C4R C7R 122.9(5) . . ?
C6R C5R C4R 123.9(5) . . ?
C6R C5R O4R 117.5(5) . . ?
C4R C5R O4R 118.3(5) . . ?
C5R C6R C1R 118.3(5) . . ?
C2S C7R C4R 112.9(4) . . ?
C2S C7R C8R 111.6(4) . . ?
C4R C7R C8R 112.9(4) . . ?
C9R C8R C7R 109.4(5) . . ?
C1R1 C9R C8R 119.6(5) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 122.5(4) . . ?
C1R6 C1R1 C9R 117.4(4) . . ?
C1R3 C1R2 C1R1 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R3 C1R4 C1R5 120.0 . . ?
C1R6 C1R5 C1R4 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O3R 127.3(5) . . ?
O2R C10R O1R 126.9(5) . . ?
O3R C10R O1R 105.9(5) . . ?
O3R C11R C2R1 106.8(5) . . ?
C2R2 C2R1 C2R6 120.0 . . ?
C2R2 C2R1 C11R 119.7(6) . . ?
C2R6 C2R1 C11R 120.3(6) . . ?
C2R3 C2R2 C2R1 120.0 . . ?
C2R2 C2R3 C2R4 120.0 . . ?
C2R3 C2R4 C2R5 120.0 . . ?
C2R6 C2R5 C2R4 120.0 . . ?
C2R5 C2R6 C2R1 120.0 . . ?
O5R C12R O6R 128.2(7) . . ?
O5R C12R O4R 125.5(6) . . ?
O6R C12R O4R 106.4(6) . . ?
O6R C13R C3R1 109.4(6) . . ?
C3R2 C3R1 C3R6 120.0 . . ?
C3R2 C3R1 C13R 120.4(6) . . ?
C3R6 C3R1 C13R 119.6(6) . . ?
C3R1 C3R2 C3R3 120.0 . . ?
C3R4 C3R3 C3R2 120.0 . . ?
C3R5 C3R4 C3R3 120.0 . . ?
C3R4 C3R5 C3R6 120.0 . . ?
C3R5 C3R6 C3R1 120.0 . . ?
O1S C1S C6S 121.2(5) . . ?
O1S C1S C2S 117.9(5) . . ?
C6S C1S C2S 120.6(5) . . ?
C3S C2S C1S 117.4(5) . . ?
C3S C2S C7R 122.6(5) . . ?
C1S C2S C7R 119.9(5) . . ?
C4S C3S C2S 124.6(5) . . ?
C3S C4S C5S 116.0(5) . . ?
C3S C4S C7S 122.8(5) . . ?
C5S C4S C7S 121.1(5) . . ?
C6S C5S O2S 120.4(5) . . ?
C6S C5S C4S 123.2(5) . . ?
O2S C5S C4S 116.2(5) . . ?
C5S C6S C1S 118.1(5) . . ?
C2T C7S C4S 114.3(4) . . ?
C2T C7S C8S 109.7(4) . . ?
C4S C7S C8S 113.7(4) . . ?
C9S C8S C7S 113.1(5) . . ?
C8S C9S C1S1 115.1(5) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S 121.7(4) . . ?
C1S6 C1S1 C9S 118.3(4) . . ?
C1S1 C1S2 C1S3 120.0 . . ?
C1S2 C1S3 C1S4 120.0 . . ?
C1S5 C1S4 C1S3 120.0 . . ?
C1S6 C1S5 C1S4 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 121.3(2) . . ?
C2S6 C2S1 P3 118.5(2) . . ?
C2S3 C2S2 C2S1 120.0 . . ?
C2S2 C2S3 C2S4 120.0 . . ?
C2S3 C2S4 C2S5 120.0 . . ?
C2S6 C2S5 C2S4 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 120.8(3) . . ?
C3S6 C3S1 P3 119.1(3) . . ?
C3S1 C3S2 C3S3 120.0 . . ?
C3S4 C3S3 C3S2 120.0 . . ?
C3S5 C3S4 C3S3 120.0 . . ?
C3S4 C3S5 C3S6 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 118.0(2) . . ?
C4S6 C4S1 P4 122.0(2) . . ?
C4S1 C4S2 C4S3 120.0 . . ?
C4S4 C4S3 C4S2 120.0 . . ?
C4S3 C4S4 C4S5 120.0 . . ?
C4S6 C4S5 C4S4 120.0 . . ?
C4S5 C4S6 C4S1 120.0 . . ?
C5S2 C5S1 C5S6 120.0 . . ?
C5S2 C5S1 P4 121.6(2) . . ?
C5S6 C5S1 P4 118.4(2) . . ?
C5S3 C5S2 C5S1 120.0 . . ?
C5S4 C5S3 C5S2 120.0 . . ?
C5S3 C5S4 C5S5 120.0 . . ?
C5S6 C5S5 C5S4 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C6T C1T C2T 123.0(5) . . ?
C6T C1T O1T 118.5(5) . . ?
C2T C1T O1T 118.5(5) . . ?
C3T C2T C1T 116.0(5) . . ?
C3T C2T C7S 124.9(5) . . ?
C1T C2T C7S 119.2(5) . . ?
C4T C3T C2T 123.5(5) . . ?
C3T C4T C5T 116.5(5) . . ?
C3T C4T C7T 124.0(5) . . ?
C5T C4T C7T 119.4(5) . . ?
C6T C5T O4T 119.2(5) . . ?
C6T C5T C4T 122.9(5) . . ?
O4T C5T C4T 117.8(5) . . ?
C5T C6T C1T 118.1(5) . . ?
C4Q C7T C8T 113.7(5) . . ?
C4Q C7T C4T 111.4(5) . . ?
C8T C7T C4T 111.9(4) . . ?
C9TA C8T C7T 116.7(8) . . ?
C9TA C8T C9T 12.4(9) . . ?
C7T C8T C9T 106.4(8) . . ?
C1T1 C9T C8T 121.7(12) . . ?
C1T2 C1T1 C1T6 120.0 . . ?
C1T2 C1T1 C9T 118.8(10) . . ?
C1T6 C1T1 C9T 121.1(10) . . ?
C1T3 C1T2 C1T1 120.0 . . ?
C1T2 C1T3 C1T4 120.0 . . ?
C1T5 C1T4 C1T3 120.0 . . ?
C1T4 C1T5 C1T6 120.0 . . ?
C1T5 C1T6 C1T1 120.0 . . ?
C1TA C9TA C8T 119.0(12) . . ?
C1TB C1TA C1TF 120.0 . . ?
C1TB C1TA C9TA 115.9(10) . . ?
C1TF C1TA C9TA 124.1(10) . . ?
C1TA C1TB C1TC 120.0 . . ?
C1TD C1TC C1TB 120.0 . . ?
C1TE C1TD C1TC 120.0 . . ?
C1TD C1TE C1TF 120.0 . . ?
C1TE C1TF C1TA 120.0 . . ?
O2T C10T O3T 127.0(6) . . ?
O2T C10T O1T 126.2(5) . . ?
O3T C10T O1T 106.8(5) . . ?
O3T C11T C2T1 108.2(5) . . ?
C2T2 C2T1 C2T6 120.0 . . ?
C2T2 C2T1 C11T 119.8(5) . . ?
C2T6 C2T1 C11T 120.2(5) . . ?
C2T3 C2T2 C2T1 120.0 . . ?
C2T4 C2T3 C2T2 120.0 . . ?
C2T3 C2T4 C2T5 120.0 . . ?
C2T6 C2T5 C2T4 120.0 . . ?
C2T5 C2T6 C2T1 120.0 . . ?
O5T C12T O6T 128.3(7) . . ?
O5T C12T O4T 124.7(6) . . ?
O6T C12T O4T 106.9(6) . . ?
C12T O6T C13Y 132.9(9) . . ?
C12T O6T C13T 108.6(7) . . ?
C13Y O6T C13T 25.6(7) . . ?
C3T1 C13T O6T 110.0(8) . . ?
C3T2 C3T1 C3T6 120.0 . . ?
C3T2 C3T1 C13T 122.3(7) . . ?
C3T6 C3T1 C13T 117.7(8) . . ?
C3T3 C3T2 C3T1 120.0 . . ?
C3T2 C3T3 C3T4 120.0 . . ?
C3T5 C3T4 C3T3 120.0 . . ?
C3T6 C3T5 C3T4 120.0 . . ?
C3T5 C3T6 C3T1 120.0 . . ?
O6T C13Y C3TA 103.4(10) . . ?
C3TB C3TA C3TF 120.0 . . ?
C3TB C3TA C13Y 112.0(9) . . ?
C3TF C3TA C13Y 128.0(9) . . ?
C3TC C3TB C3TA 120.0 . . ?
C3TB C3TC C3TD 120.0 . . ?
C3TC C3TD C3TE 120.0 . . ?
C3TF C3TE C3TD 120.0 . . ?
C3TE C3TF C3TA 120.0 . . ?
O1U C1U C2U 116.2(4) . . ?
O1U C1U C6U 122.1(5) . . ?
C2U C1U C6U 121.6(5) . . ?
C3U C2U C1U 117.1(5) . . ?
C3U C2U C7U 123.4(5) . . ?
C1U C2U C7U 119.5(5) . . ?
C2U C3U C4U 124.2(5) . . ?
C5U C4U C3U 115.7(5) . . ?
C5U C4U C7X 120.4(5) . . ?
C3U C4U C7X 123.9(5) . . ?
O2U C5U C4U 115.3(5) . . ?
O2U C5U C6U 121.6(5) . . ?
C4U C5U C6U 123.1(5) . . ?
C5U C6U C1U 118.3(5) . . ?
C2U C7U C2V 112.5(4) . . ?
C2U C7U C8U 115.4(4) . . ?
C2V C7U C8U 109.4(4) . . ?
C7U C8U C9U 111.7(5) . . ?
C1U1 C9U C8U 114.9(5) . . ?
C1U2 C1U1 C1U6 120.0 . . ?
C1U2 C1U1 C9U 122.0(4) . . ?
C1U6 C1U1 C9U 117.9(4) . . ?
C1U1 C1U2 C1U3 120.0 . . ?
C1U4 C1U3 C1U2 120.0 . . ?
C1U3 C1U4 C1U5 120.0 . . ?
C1U6 C1U5 C1U4 120.0 . . ?
C1U5 C1U6 C1U1 120.0 . . ?
C2U2 C2U1 C2U6 120.0 . . ?
C2U2 C2U1 P5 119.0(2) . . ?
C2U6 C2U1 P5 121.0(2) . . ?
C2U1 C2U2 C2U3 120.0 . . ?
C2U4 C2U3 C2U2 120.0 . . ?
C2U3 C2U4 C2U5 120.0 . . ?
C2U6 C2U5 C2U4 120.0 . . ?
C2U5 C2U6 C2U1 120.0 . . ?
C3U2 C3U1 C3U6 120.0 . . ?
C3U2 C3U1 P5 122.6(2) . . ?
C3U6 C3U1 P5 117.3(2) . . ?
C3U1 C3U2 C3U3 120.0 . . ?
C3U4 C3U3 C3U2 120.0 . . ?
C3U5 C3U4 C3U3 120.0 . . ?
C3U6 C3U5 C3U4 120.0 . . ?
C3U5 C3U6 C3U1 120.0 . . ?
C4U2 C4U1 C4U6 120.0 . . ?
C4U2 C4U1 P6 121.0(2) . . ?
C4U6 C4U1 P6 118.7(2) . . ?
C4U1 C4U2 C4U3 120.0 . . ?
C4U2 C4U3 C4U4 120.0 . . ?
C4U5 C4U4 C4U3 120.0 . . ?
C4U6 C4U5 C4U4 120.0 . . ?
C4U5 C4U6 C4U1 120.0 . . ?
C5U2 C5U1 C5U6 120.0 . . ?
C5U2 C5U1 P6 122.6(2) . . ?
C5U6 C5U1 P6 117.4(2) . . ?
C5U1 C5U2 C5U3 120.0 . . ?
C5U4 C5U3 C5U2 120.0 . . ?
C5U3 C5U4 C5U5 120.0 . . ?
C5U6 C5U5 C5U4 120.0 . . ?
C5U5 C5U6 C5U1 120.0 . . ?
C6V C1V C2V 123.3(5) . . ?
C6V C1V O1V 120.0(5) . . ?
C2V C1V O1V 116.4(5) . . ?
C1V C2V C3V 116.2(5) . . ?
C1V C2V C7U 120.2(5) . . ?
C3V C2V C7U 123.6(5) . . ?
C4V C3V C2V 122.6(5) . . ?
C5V C4V C3V 117.9(5) . . ?
C5V C4V C7V 119.7(5) . . ?
C3V C4V C7V 122.4(5) . . ?
C6V C5V O4V 124.0(5) . . ?
C6V C5V C4V 121.3(5) . . ?
O4V C5V C4V 114.4(5) . . ?
C1V C6V C5V 118.7(5) . . ?
C4V C7V C2W 112.8(4) . . ?
C4V C7V C8V 111.0(4) . . ?
C2W C7V C8V 115.2(4) . . ?
C7V C8V C9V1 113.4(5) . . ?
C1V1 C9V1 C8V 118.1(6) . . ?
C1V2 C1V1 C1V6 120.0 . . ?
C1V2 C1V1 C9V1 119.9(6) . . ?
C1V6 C1V1 C9V1 120.1(6) . . ?
C1V1 C1V2 C1V3 120.0 . . ?
C1V4 C1V3 C1V2 120.0 . . ?
C1V3 C1V4 C1V5 120.0 . . ?
C1V6 C1V5 C1V4 120.0 . . ?
C1V5 C1V6 C1V1 120.0 . . ?
C1VB C1VA C1VF 120.0 . . ?
C1VA C1VB C1VC 120.0 . . ?
C1VD C1VC C1VB 120.0 . . ?
C1VE C1VD C1VC 120.0 . . ?
C1VD C1VE C1VF 120.0 . . ?
C1VE C1VF C1VA 120.0 . . ?
O2V C10V O3V 128.1(6) . . ?
O2V C10V O1V 126.2(6) . . ?
O3V C10V O1V 105.7(6) . . ?
O3V C11V C2V1 110.7(6) . . ?
C2V2 C2V1 C2V6 120.0 . . ?
C2V2 C2V1 C11V 119.2(5) . . ?
C2V6 C2V1 C11V 120.7(5) . . ?
C2V3 C2V2 C2V1 120.0 . . ?
C2V4 C2V3 C2V2 120.0 . . ?
C2V5 C2V4 C2V3 120.0 . . ?
C2V4 C2V5 C2V6 120.0 . . ?
C2V5 C2V6 C2V1 120.0 . . ?
O5V C12V O6V 128.1(5) . . ?
O5V C12V O4V 126.8(5) . . ?
O6V C12V O4V 105.2(4) . . ?
O6V C13V C3V1 109.2(5) . . ?
C3V2 C3V1 C3V6 120.0 . . ?
C3V2 C3V1 C13V 118.9(4) . . ?
C3V6 C3V1 C13V 121.0(4) . . ?
C3V3 C3V2 C3V1 120.0 . . ?
C3V2 C3V3 C3V4 120.0 . . ?
C3V5 C3V4 C3V3 120.0 . . ?
C3V4 C3V5 C3V6 120.0 . . ?
C3V5 C3V6 C3V1 120.0 . . ?
C6W C1W O1W 123.9(5) . . ?
C6W C1W C2W 121.6(5) . . ?
O1W C1W C2W 114.3(4) . . ?
C3W C2W C1W 117.5(5) . . ?
C3W C2W C7V 123.3(5) . . ?
C1W C2W C7V 119.1(4) . . ?
C4W C3W C2W 123.1(5) . . ?
C3W C4W C5W 117.1(5) . . ?
C3W C4W C7W 121.8(5) . . ?
C5W C4W C7W 121.0(4) . . ?
O2W C5W C6W 121.4(4) . . ?
O2W C5W C4W 116.9(4) . . ?
C6W C5W C4W 121.5(5) . . ?
C1W C6W C5W 119.1(5) . . ?
C4W C7W C2X 112.3(4) . . ?
C4W C7W C8W 112.0(4) . . ?
C2X C7W C8W 108.9(4) . . ?
C9W C8W C7W 118.0(5) . . ?
C1W1 C9W C8W 110.7(6) . . ?
C1W2 C1W1 C1W6 120.0 . . ?
C1W2 C1W1 C9W 120.2(6) . . ?
C1W6 C1W1 C9W 119.7(6) . . ?
C1W1 C1W2 C1W3 120.0 . . ?
C1W4 C1W3 C1W2 120.0 . . ?
C1W3 C1W4 C1W5 120.0 . . ?
C1W6 C1W5 C1W4 120.0 . . ?
C1W5 C1W6 C1W1 120.0 . . ?
C2W2 C2W1 C2W6 120.0 . . ?
C2W2 C2W1 P7 115.9(2) . . ?
C2W6 C2W1 P7 124.1(2) . . ?
C2W1 C2W2 C2W3 120.0 . . ?
C2W4 C2W3 C2W2 120.0 . . ?
C2W5 C2W4 C2W3 120.0 . . ?
C2W6 C2W5 C2W4 120.0 . . ?
C2W5 C2W6 C2W1 120.0 . . ?
C3W2 C3W1 C3W6 120.0 . . ?
C3W2 C3W1 P7 119.8(2) . . ?
C3W6 C3W1 P7 120.1(2) . . ?
C3W3 C3W2 C3W1 120.0 . . ?
C3W4 C3W3 C3W2 120.0 . . ?
C3W3 C3W4 C3W5 120.0 . . ?
C3W6 C3W5 C3W4 120.0 . . ?
C3W5 C3W6 C3W1 120.0 . . ?
C4W2 C4W1 C4W6 120.0 . . ?
C4W2 C4W1 P8 120.6(2) . . ?
C4W6 C4W1 P8 118.8(2) . . ?
C4W1 C4W2 C4W3 120.0 . . ?
C4W2 C4W3 C4W4 120.0 . . ?
C4W5 C4W4 C4W3 120.0 . . ?
C4W4 C4W5 C4W6 120.0 . . ?
C4W5 C4W6 C4W1 120.0 . . ?
C5W2 C5W1 C5W6 120.0 . . ?
C5W2 C5W1 P8 121.0(2) . . ?
C5W6 C5W1 P8 119.0(2) . . ?
C5W3 C5W2 C5W1 120.0 . . ?
C5W4 C5W3 C5W2 120.0 . . ?
C5W3 C5W4 C5W5 120.0 . . ?
C5W4 C5W5 C5W6 120.0 . . ?
C5W5 C5W6 C5W1 120.0 . . ?
C6X C1X C2X 123.1(5) . . ?
C6X C1X O1X 120.0(5) . . ?
C2X C1X O1X 116.6(5) . . ?
C1X C2X C3X 116.6(5) . . ?
C1X C2X C7W 121.3(5) . . ?
C3X C2X C7W 122.0(5) . . ?
C2X C3X C4X 123.1(5) . . ?
C5X C4X C3X 115.8(5) . . ?
C5X C4X C7X 120.7(5) . . ?
C3X C4X C7X 123.5(5) . . ?
C6X C5X C4X 123.4(5) . . ?
C6X C5X O4X 119.5(5) . . ?
C4X C5X O4X 116.7(5) . . ?
C1X C6X C5X 117.8(5) . . ?
C4U C7X C4X 113.3(4) . . ?
C4U C7X C8X 115.4(4) . . ?
C4X C7X C8X 111.0(4) . . ?
C9X C8X C7X 111.5(5) . . ?
C1X1 C9X C8X 113.8(5) . . ?
C1X2 C1X1 C1X6 120.0 . . ?
C1X2 C1X1 C9X 119.0(4) . . ?
C1X6 C1X1 C9X 121.0(4) . . ?
C1X3 C1X2 C1X1 120.0 . . ?
C1X2 C1X3 C1X4 120.0 . . ?
C1X3 C1X4 C1X5 120.0 . . ?
C1X6 C1X5 C1X4 120.0 . . ?
C1X5 C1X6 C1X1 120.0 . . ?
O2X C10X O3X 128.1(6) . . ?
O2X C10X O1X 125.8(6) . . ?
O3X C10X O1X 106.1(5) . . ?
O3X C11X C2X1 114.0(9) . . ?
C2X2 C2X1 C2X6 120.0 . . ?
C2X2 C2X1 C11X 120.5(8) . . ?
C2X6 C2X1 C11X 119.4(8) . . ?
C2X3 C2X2 C2X1 120.0 . . ?
C2X2 C2X3 C2X4 120.0 . . ?
C2X5 C2X4 C2X3 120.0 . . ?
C2X4 C2X5 C2X6 120.0 . . ?
C2X5 C2X6 C2X1 120.0 . . ?
O3X C11Y C2XA 113.2(12) . . ?
C2XB C2XA C2XF 120.0 . . ?
C2XB C2XA C11Y 116.4(10) . . ?
C2XF C2XA C11Y 123.5(10) . . ?
C2XA C2XB C2XC 120.0 . . ?
C2XD C2XC C2XB 120.0 . . ?
C2XE C2XD C2XC 120.0 . . ?
C2XD C2XE C2XF 120.0 . . ?
C2XE C2XF C2XA 120.0 . . ?
O5X C12X O6X 127.2(6) . . ?
O5X C12X O4X 125.4(6) . . ?
O6X C12X O4X 107.4(5) . . ?
O6X C13X C3X1 112.7(6) . . ?
C3X2 C3X1 C3X6 120.0 . . ?
C3X2 C3X1 C13X 122.7(5) . . ?
C3X6 C3X1 C13X 116.8(5) . . ?
C3X1 C3X2 C3X3 120.0 . . ?
C3X2 C3X3 C3X4 120.0 . . ?
C3X5 C3X4 C3X3 120.0 . . ?
C3X6 C3X5 C3X4 120.0 . . ?
C3X5 C3X6 C3X1 120.0 . . ?
Cl10 C100 Cl11 111.6(5) . . ?
Cl20 C200 Cl21 112.5(5) . . ?
Cl31 C300 Cl30 111.2(6) . . ?
Cl41 C400 Cl40 112.1(5) . . ?
Cl51 C500 Cl50 106.3(8) . . ?
Cl60 C600 Cl61 127.0(12) . . ?
Cl70 C700 Cl71 119.6(17) . . ?
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
P1 O2Q 1.632(4) . ?
P1 C4Q1 1.805(3) . ?
P1 C5Q1 1.809(4) . ?
P1 Ag1 2.4110(16) . ?
P2 O1Q 1.649(4) . ?
P2 C3Q1 1.807(3) . ?
P2 C2Q1 1.812(3) . ?
P2 Ag2 2.4388(15) . ?
P3 O1S 1.650(4) . ?
P3 C3S1 1.801(3) . ?
P3 C2S1 1.810(3) . ?
P3 Ag2 2.4366(15) . ?
P4 O2S 1.636(4) . ?
P4 C4S1 1.804(3) . ?
P4 C5S1 1.816(3) . ?
P4 Ag1 2.4120(15) . ?
Ag1 Cl1 2.5183(15) . ?
Ag2 Cl1 2.5872(16) . ?
Ag2 Cl2 2.7602(16) . ?
Hg1 Cl3 2.360(2) . ?
Hg1 Cl4 2.369(2) . ?
Hg1 Cl2 2.5358(17) . ?
Hg1 Cl1 2.8494(15) . ?
P5 O2U 1.631(4) . ?
P5 C2U1 1.799(3) . ?
P5 C3U1 1.807(3) . ?
P5 Ag3 2.4199(15) . ?
P6 O1U 1.648(4) . ?
P6 C4U1 1.811(3) . ?
P6 C5U1 1.824(3) . ?
P6 Ag4 2.4424(15) . ?
P7 O1W 1.646(4) . ?
P7 C3W1 1.804(3) . ?
P7 C2W1 1.822(3) . ?
P7 Ag4 2.4388(14) . ?
P8 O2W 1.645(4) . ?
P8 C4W1 1.808(3) . ?
P8 C5W1 1.810(3) . ?
P8 Ag3 2.4136(15) . ?
Ag3 Cl5 2.5008(15) . ?
Ag4 Cl5 2.5925(15) . ?
Ag4 Cl6 2.7975(16) . ?
Hg2 Cl7 2.3678(19) . ?
Hg2 Cl8 2.3735(19) . ?
Hg2 Cl6 2.5171(16) . ?
Hg2 Cl5 2.8425(14) . ?
O1Q C1Q 1.380(6) . ?
O2Q C5Q 1.396(6) . ?
O1R C10R 1.350(7) . ?
O1R C1R 1.402(7) . ?
O2R C10R 1.190(7) . ?
O3R C10R 1.314(7) . ?
O3R C11R 1.475(7) . ?
O4R C12R 1.354(8) . ?
O4R C5R 1.414(7) . ?
O5R C12R 1.172(9) . ?
O6R C12R 1.304(8) . ?
O6R C13R 1.473(9) . ?
O1S C1S 1.377(6) . ?
O2S C5S 1.395(6) . ?
O1T C10T 1.356(7) . ?
O1T C1T 1.415(7) . ?
O2T C10T 1.183(7) . ?
O3T C10T 1.333(7) . ?
O3T C11T 1.473(8) . ?
O4T C12T 1.366(8) . ?
O4T C5T 1.399(7) . ?
O5T C12T 1.187(9) . ?
O1U C1U 1.376(6) . ?
O2U C5U 1.380(6) . ?
O1V C10V 1.350(7) . ?
O1V C1V 1.412(7) . ?
O2V C10V 1.191(8) . ?
O3V C10V 1.330(8) . ?
O3V C11V 1.474(8) . ?
O4V C12V 1.351(6) . ?
O4V C5V 1.389(7) . ?
O5V C12V 1.190(7) . ?
O6V C12V 1.317(7) . ?
O6V C13V 1.452(7) . ?
O1W C1W 1.381(6) . ?
O2W C5W 1.395(6) . ?
O1X C10X 1.354(7) . ?
O1X C1X 1.418(6) . ?
O2X C10X 1.191(8) . ?
O3X C10X 1.295(8) . ?
O3X C11X 1.433(12) . ?
O3X C11Y 1.461(18) . ?
O4X C12X 1.360(7) . ?
O4X C5X 1.409(6) . ?
O5X C12X 1.171(8) . ?
O6X C12X 1.308(7) . ?
O6X C13X 1.464(8) . ?
C1Q C6Q 1.387(7) . ?
C1Q C2Q 1.397(7) . ?
C2Q C3Q 1.400(8) . ?
C2Q C7Q 1.520(7) . ?
C3Q C4Q 1.388(8) . ?
C4Q C5Q 1.392(7) . ?
C4Q C7T 1.518(7) . ?
C5Q C6Q 1.383(7) . ?
C7Q C2R 1.515(7) . ?
C7Q C8Q 1.550(7) . ?
C8Q C9Q 1.533(8) . ?
C9Q C1Q1 1.507(7) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C2Q1 C2Q2 1.3900 . ?
C2Q1 C2Q6 1.3900 . ?
C2Q2 C2Q3 1.3900 . ?
C2Q3 C2Q4 1.3900 . ?
C2Q4 C2Q5 1.3900 . ?
C2Q5 C2Q6 1.3900 . ?
C3Q1 C3Q2 1.3900 . ?
C3Q1 C3Q6 1.3900 . ?
C3Q2 C3Q3 1.3900 . ?
C3Q3 C3Q4 1.3900 . ?
C3Q4 C3Q5 1.3900 . ?
C3Q5 C3Q6 1.3900 . ?
C4Q1 C4Q2 1.3900 . ?
C4Q1 C4Q6 1.3900 . ?
C4Q2 C4Q3 1.3900 . ?
C4Q3 C4Q4 1.3900 . ?
C4Q4 C4Q5 1.3900 . ?
C4Q5 C4Q6 1.3900 . ?
C5Q1 C5Q2 1.3900 . ?
C5Q1 C5Q6 1.3900 . ?
C5Q2 C5Q3 1.3900 . ?
C5Q3 C5Q4 1.3900 . ?
C5Q4 C5Q5 1.3900 . ?
C5Q5 C5Q6 1.3900 . ?
C1R C6R 1.386(8) . ?
C1R C2R 1.393(8) . ?
C2R C3R 1.402(8) . ?
C3R C4R 1.398(8) . ?
C4R C5R 1.380(8) . ?
C4R C7R 1.529(8) . ?
C5R C6R 1.373(8) . ?
C7R C2S 1.525(7) . ?
C7R C8R 1.549(7) . ?
C8R C9R 1.524(8) . ?
C9R C1R1 1.516(6) . ?
C1R1 C1R2 1.3900 . ?
C1R1 C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C11R C2R1 1.480(8) . ?
C2R1 C2R2 1.3900 . ?
C2R1 C2R6 1.3900 . ?
C2R2 C2R3 1.3900 . ?
C2R3 C2R4 1.3900 . ?
C2R4 C2R5 1.3900 . ?
C2R5 C2R6 1.3900 . ?
C13R C3R1 1.485(10) . ?
C3R1 C3R2 1.3900 . ?
C3R1 C3R6 1.3900 . ?
C3R2 C3R3 1.3900 . ?
C3R3 C3R4 1.3900 . ?
C3R4 C3R5 1.3900 . ?
C3R5 C3R6 1.3900 . ?
C1S C6S 1.404(7) . ?
C1S C2S 1.407(7) . ?
C2S C3S 1.392(7) . ?
C3S C4S 1.370(8) . ?
C4S C5S 1.400(7) . ?
C4S C7S 1.522(7) . ?
C5S C6S 1.390(8) . ?
C7S C2T 1.515(8) . ?
C7S C8S 1.546(7) . ?
C8S C9S 1.513(8) . ?
C9S C1S1 1.523(7) . ?
C1S1 C1S2 1.3900 . ?
C1S1 C1S6 1.3900 . ?
C1S2 C1S3 1.3900 . ?
C1S3 C1S4 1.3900 . ?
C1S4 C1S5 1.3900 . ?
C1S5 C1S6 1.3900 . ?
C2S1 C2S2 1.3900 . ?
C2S1 C2S6 1.3900 . ?
C2S2 C2S3 1.3900 . ?
C2S3 C2S4 1.3900 . ?
C2S4 C2S5 1.3900 . ?
C2S5 C2S6 1.3900 . ?
C3S1 C3S2 1.3900 . ?
C3S1 C3S6 1.3900 . ?
C3S2 C3S3 1.3900 . ?
C3S3 C3S4 1.3900 . ?
C3S4 C3S5 1.3900 . ?
C3S5 C3S6 1.3900 . ?
C4S1 C4S2 1.3900 . ?
C4S1 C4S6 1.3900 . ?
C4S2 C4S3 1.3900 . ?
C4S3 C4S4 1.3900 . ?
C4S4 C4S5 1.3900 . ?
C4S5 C4S6 1.3900 . ?
C5S1 C5S2 1.3900 . ?
C5S1 C5S6 1.3900 . ?
C5S2 C5S3 1.3900 . ?
C5S3 C5S4 1.3900 . ?
C5S4 C5S5 1.3900 . ?
C5S5 C5S6 1.3900 . ?
C1T C6T 1.377(8) . ?
C1T C2T 1.411(8) . ?
C2T C3T 1.400(8) . ?
C3T C4T 1.391(8) . ?
C4T C5T 1.405(8) . ?
C4T C7T 1.534(8) . ?
C5T C6T 1.375(8) . ?
C7T C8T 1.527(8) . ?
C8T C9TA 1.520(14) . ?
C8T C9T 1.574(14) . ?
C9T C1T1 1.480(14) . ?
C1T1 C1T2 1.3900 . ?
C1T1 C1T6 1.3900 . ?
C1T2 C1T3 1.3900 . ?
C1T3 C1T4 1.3900 . ?
C1T4 C1T5 1.3900 . ?
C1T5 C1T6 1.3900 . ?
C9TA C1TA 1.496(14) . ?
C1TA C1TB 1.3900 . ?
C1TA C1TF 1.3900 . ?
C1TB C1TC 1.3900 . ?
C1TC C1TD 1.3900 . ?
C1TD C1TE 1.3900 . ?
C1TE C1TF 1.3900 . ?
C11T C2T1 1.496(8) . ?
C2T1 C2T2 1.3900 . ?
C2T1 C2T6 1.3900 . ?
C2T2 C2T3 1.3900 . ?
C2T3 C2T4 1.3900 . ?
C2T4 C2T5 1.3900 . ?
C2T5 C2T6 1.3900 . ?
C12T O6T 1.304(8) . ?
O6T C13Y 1.333(14) . ?
O6T C13T 1.553(11) . ?
C13T C3T1 1.472(12) . ?
C3T1 C3T2 1.3900 . ?
C3T1 C3T6 1.3900 . ?
C3T2 C3T3 1.3900 . ?
C3T3 C3T4 1.3900 . ?
C3T4 C3T5 1.3900 . ?
C3T5 C3T6 1.3900 . ?
C13Y C3TA 1.651(11) . ?
C3TA C3TB 1.3900 . ?
C3TA C3TF 1.3900 . ?
C3TB C3TC 1.3900 . ?
C3TC C3TD 1.3900 . ?
C3TD C3TE 1.3900 . ?
C3TE C3TF 1.3900 . ?
C1U C2U 1.391(7) . ?
C1U C6U 1.397(7) . ?
C2U C3U 1.386(7) . ?
C2U C7U 1.519(7) . ?
C3U C4U 1.409(7) . ?
C4U C5U 1.381(7) . ?
C4U C7X 1.513(7) . ?
C5U C6U 1.394(7) . ?
C7U C2V 1.529(7) . ?
C7U C8U 1.532(7) . ?
C8U C9U 1.533(8) . ?
C9U C1U1 1.519(6) . ?
C1U1 C1U2 1.3900 . ?
C1U1 C1U6 1.3900 . ?
C1U2 C1U3 1.3900 . ?
C1U3 C1U4 1.3900 . ?
C1U4 C1U5 1.3900 . ?
C1U5 C1U6 1.3900 . ?
C2U1 C2U2 1.3900 . ?
C2U1 C2U6 1.3900 . ?
C2U2 C2U3 1.3900 . ?
C2U3 C2U4 1.3900 . ?
C2U4 C2U5 1.3900 . ?
C2U5 C2U6 1.3900 . ?
C3U1 C3U2 1.3900 . ?
C3U1 C3U6 1.3900 . ?
C3U2 C3U3 1.3900 . ?
C3U3 C3U4 1.3900 . ?
C3U4 C3U5 1.3900 . ?
C3U5 C3U6 1.3900 . ?
C4U1 C4U2 1.3900 . ?
C4U1 C4U6 1.3900 . ?
C4U2 C4U3 1.3900 . ?
C4U3 C4U4 1.3900 . ?
C4U4 C4U5 1.3900 . ?
C4U5 C4U6 1.3900 . ?
C5U1 C5U2 1.3900 . ?
C5U1 C5U6 1.3900 . ?
C5U2 C5U3 1.3900 . ?
C5U3 C5U4 1.3900 . ?
C5U4 C5U5 1.3900 . ?
C5U5 C5U6 1.3900 . ?
C1V C6V 1.373(8) . ?
C1V C2V 1.395(8) . ?
C2V C3V 1.397(8) . ?
C3V C4V 1.396(8) . ?
C4V C5V 1.396(8) . ?
C4V C7V 1.518(8) . ?
C5V C6V 1.382(8) . ?
C7V C2W 1.519(7) . ?
C7V C8V 1.540(7) . ?
C8V C9V1 1.545(10) . ?
C9V1 C1V1 1.478(8) . ?
C1V1 C1V2 1.3900 . ?
C1V1 C1V6 1.3900 . ?
C1V2 C1V3 1.3900 . ?
C1V3 C1V4 1.3900 . ?
C1V4 C1V5 1.3900 . ?
C1V5 C1V6 1.3900 . ?
C1VA C1VB 1.3900 . ?
C1VA C1VF 1.3900 . ?
C1VB C1VC 1.3900 . ?
C1VC C1VD 1.3900 . ?
C1VD C1VE 1.3900 . ?
C1VE C1VF 1.3900 . ?
C11V C2V1 1.483(9) . ?
C2V1 C2V2 1.3900 . ?
C2V1 C2V6 1.3900 . ?
C2V2 C2V3 1.3900 . ?
C2V3 C2V4 1.3900 . ?
C2V4 C2V5 1.3900 . ?
C2V5 C2V6 1.3900 . ?
C13V C3V1 1.511(7) . ?
C3V1 C3V2 1.3900 . ?
C3V1 C3V6 1.3900 . ?
C3V2 C3V3 1.3900 . ?
C3V3 C3V4 1.3900 . ?
C3V4 C3V5 1.3900 . ?
C3V5 C3V6 1.3900 . ?
C1W C6W 1.374(7) . ?
C1W C2W 1.399(7) . ?
C2W C3W 1.393(7) . ?
C3W C4W 1.387(7) . ?
C4W C5W 1.402(7) . ?
C4W C7W 1.517(7) . ?
C5W C6W 1.398(7) . ?
C7W C2X 1.540(7) . ?
C7W C8W 1.544(8) . ?
C8W C9W 1.514(9) . ?
C9W C1W1 1.512(10) . ?
C1W1 C1W2 1.3900 . ?
C1W1 C1W6 1.3900 . ?
C1W2 C1W3 1.3900 . ?
C1W3 C1W4 1.3900 . ?
C1W4 C1W5 1.3900 . ?
C1W5 C1W6 1.3900 . ?
C2W1 C2W2 1.3900 . ?
C2W1 C2W6 1.3900 . ?
C2W2 C2W3 1.3900 . ?
C2W3 C2W4 1.3900 . ?
C2W4 C2W5 1.3900 . ?
C2W5 C2W6 1.3900 . ?
C3W1 C3W2 1.3900 . ?
C3W1 C3W6 1.3900 . ?
C3W2 C3W3 1.3900 . ?
C3W3 C3W4 1.3900 . ?
C3W4 C3W5 1.3900 . ?
C3W5 C3W6 1.3900 . ?
C4W1 C4W2 1.3900 . ?
C4W1 C4W6 1.3900 . ?
C4W2 C4W3 1.3900 . ?
C4W3 C4W4 1.3900 . ?
C4W4 C4W5 1.3900 . ?
C4W5 C4W6 1.3900 . ?
C5W1 C5W2 1.3900 . ?
C5W1 C5W6 1.3900 . ?
C5W2 C5W3 1.3900 . ?
C5W3 C5W4 1.3900 . ?
C5W4 C5W5 1.3900 . ?
C5W5 C5W6 1.3900 . ?
C1X C6X 1.370(8) . ?
C1X C2X 1.383(7) . ?
C2X C3X 1.392(7) . ?
C3X C4X 1.401(7) . ?
C4X C5X 1.386(8) . ?
C4X C7X 1.522(8) . ?
C5X C6X 1.376(8) . ?
C7X C8X 1.537(7) . ?
C8X C9X 1.529(8) . ?
C9X C1X1 1.511(6) . ?
C1X1 C1X2 1.3900 . ?
C1X1 C1X6 1.3900 . ?
C1X2 C1X3 1.3900 . ?
C1X3 C1X4 1.3900 . ?
C1X4 C1X5 1.3900 . ?
C1X5 C1X6 1.3900 . ?
C11X C2X1 1.477(12) . ?
C2X1 C2X2 1.3900 . ?
C2X1 C2X6 1.3900 . ?
C2X2 C2X3 1.3900 . ?
C2X3 C2X4 1.3900 . ?
C2X4 C2X5 1.3900 . ?
C2X5 C2X6 1.3900 . ?
C11Y C2XA 1.517(14) . ?
C2XA C2XB 1.3900 . ?
C2XA C2XF 1.3900 . ?
C2XB C2XC 1.3900 . ?
C2XC C2XD 1.3900 . ?
C2XD C2XE 1.3900 . ?
C2XE C2XF 1.3900 . ?
C13X C3X1 1.485(8) . ?
C3X1 C3X2 1.3900 . ?
C3X1 C3X6 1.3900 . ?
C3X2 C3X3 1.3900 . ?
C3X3 C3X4 1.3900 . ?
C3X4 C3X5 1.3900 . ?
C3X5 C3X6 1.3900 . ?
C100 Cl10 1.717(8) . ?
C100 Cl11 1.720(8) . ?
C200 Cl20 1.724(8) . ?
C200 Cl21 1.744(8) . ?
C300 Cl31 1.712(9) . ?
C300 Cl30 1.725(9) . ?
C400 Cl41 1.745(9) . ?
C400 Cl40 1.745(8) . ?
C500 Cl51 1.729(12) . ?
C500 Cl50 1.765(11) . ?
C600 Cl60 1.627(15) . ?
C600 Cl61 1.699(15) . ?
C700 Cl70 1.641(17) . ?
C700 Cl71 1.668(17) . ?
