#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504847.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_4504847
loop_
_publ_author_name
'Eisler, Dana J.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Self-Assembly of Coordination Polymers from Tetraphosphinitoresorcinarene
 Complexes of Silver(I)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              57
_journal_paper_doi               10.1021/cg034203l
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C152 H140 Ag4 Cl4 F12 O31 P4 S4'
_chemical_formula_weight         3516.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.25960(10)
_cell_length_b                   23.89320(10)
_cell_length_c                   26.6121(2)
_cell_measurement_temperature    200(2)
_cell_volume                     15412.31(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            229701
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.528
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1696
_refine_ls_number_reflns         27187
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+56.9592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                20171
_reflns_number_total             27187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034203lsi20031030_052323.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4504847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.66233(2) 1.462510(19) -0.043541(18) 0.04903(12) Uani 1 1 d . . .
Ag2 Ag 0.80270(2) 1.463515(19) -0.014165(18) 0.05269(13) Uani 1 1 d . . .
Ag3 Ag 0.65504(2) 0.90545(2) -0.24097(2) 0.06438(15) Uani 1 1 d . . .
Ag4 Ag 0.82756(3) 0.90574(4) -0.23159(3) 0.0597(2) Uani 0.75 1 d P A 1
Ag5 Ag 0.84309(9) 0.87870(10) -0.23492(7) 0.0548(6) Uani 0.25 1 d P A 2
P1 P 0.61376(6) 1.41194(5) 0.01543(5) 0.0352(3) Uani 1 1 d . . .
P2 P 0.83614(6) 1.40872(5) 0.05391(5) 0.0359(3) Uani 1 1 d . . .
P3 P 0.62971(6) 0.87830(5) -0.15972(5) 0.0345(3) Uani 1 1 d . . .
P4 P 0.86179(6) 0.89340(5) -0.14828(5) 0.0358(3) Uani 1 1 d . . .
O1 O 0.62479(14) 1.34424(13) 0.01441(14) 0.0365(8) Uani 1 1 d . . .
O2 O 0.82221(14) 1.34253(14) 0.04863(13) 0.0349(8) Uani 1 1 d . . .
O3 O 0.82477(15) 1.19707(15) 0.08082(13) 0.0379(8) Uani 1 1 d . . .
O4 O 0.91654(17) 1.21148(18) 0.09069(17) 0.0565(11) Uani 1 1 d . . .
O5 O 0.85458(19) 1.24276(18) 0.14560(15) 0.0550(11) Uani 1 1 d . . .
O6 O 0.83148(15) 1.01298(14) 0.00947(15) 0.0420(9) Uani 1 1 d . . .
O7 O 0.74290(17) 1.01552(17) 0.03394(17) 0.0515(10) Uani 1 1 d . . .
O8 O 0.78600(18) 0.93576(15) 0.01309(16) 0.0515(10) Uani 1 1 d . . .
O10 O 0.64100(14) 0.92483(14) -0.11550(14) 0.0373(8) Uani 1 1 d . . .
O9 O 0.83971(16) 0.93955(16) -0.10911(16) 0.0500(10) Uani 1 1 d . A .
O11 O 0.62213(15) 1.01217(13) 0.00231(13) 0.0369(8) Uani 1 1 d . . .
O12 O 0.5588(4) 1.0119(4) 0.0605(4) 0.073(3) Uiso 0.50 1 d PD B 1
O12A O 0.5329(5) 1.0168(6) 0.0226(5) 0.098(4) Uiso 0.50 1 d PD C 2
O13 O 0.5857(2) 0.93447(16) 0.02049(19) 0.0656(14) Uani 1 1 d D . .
O14 O 0.61872(14) 1.20562(14) 0.05474(12) 0.0342(8) Uani 1 1 d . . .
O15 O 0.70123(17) 1.18287(17) 0.09194(16) 0.0514(10) Uani 1 1 d . . .
O16 O 0.65097(17) 1.25803(15) 0.11419(14) 0.0449(9) Uani 1 1 d . . .
C1A C 0.6770(2) 1.32165(19) 0.00809(18) 0.0302(10) Uani 1 1 d . . .
C2A C 0.67973(19) 1.27321(19) -0.02008(18) 0.0284(10) Uani 1 1 d . . .
C3A C 0.73229(19) 1.25106(19) -0.02640(17) 0.0296(10) Uani 1 1 d . . .
H3AA H 0.7354 1.2179 -0.0458 0.036 Uiso 1 1 calc R . .
C4A C 0.78024(19) 1.27500(19) -0.00581(18) 0.0295(10) Uani 1 1 d . . .
C5A C 0.7742(2) 1.3222(2) 0.02382(17) 0.0304(10) Uani 1 1 d . . .
C6A C 0.7234(2) 1.3464(2) 0.03082(18) 0.0328(11) Uani 1 1 d . . .
H6AA H 0.7203 1.3791 0.0507 0.039 Uiso 1 1 calc R . .
C7A C 0.83686(19) 1.24996(19) -0.01473(18) 0.0303(10) Uani 1 1 d . . .
H7AA H 0.8627 1.2647 0.0124 0.036 Uiso 1 1 calc R . .
C8A C 0.8592(2) 1.2693(2) -0.0650(2) 0.0372(11) Uani 1 1 d . . .
H8AA H 0.8933 1.2483 -0.0717 0.045 Uiso 1 1 calc R . .
H8AB H 0.8317 1.2609 -0.0925 0.045 Uiso 1 1 calc R . .
C9A C 0.8716(2) 1.3314(2) -0.0648(2) 0.0436(13) Uani 1 1 d . . .
H9AA H 0.8983 1.3393 -0.0366 0.052 Uiso 1 1 calc R . .
H9AB H 0.8372 1.3518 -0.0579 0.052 Uiso 1 1 calc R . .
C1Q C 0.8949(2) 1.35547(17) -0.11323(14) 0.0552(16) Uani 1 1 d G . .
C2Q C 0.9024(2) 1.41312(16) -0.11420(18) 0.081(2) Uani 1 1 d G . .
H2QA H 0.8924 1.4353 -0.0864 0.098 Uiso 1 1 calc R . .
C3Q C 0.9246(3) 1.43833(16) -0.1559(2) 0.104(3) Uani 1 1 d G . .
H3QA H 0.9298 1.4777 -0.1565 0.124 Uiso 1 1 calc R . .
C4Q C 0.9393(2) 1.4059(2) -0.19657(18) 0.094(3) Uani 1 1 d G . .
H4QA H 0.9545 1.4231 -0.2251 0.113 Uiso 1 1 calc R . .
C5Q C 0.9317(2) 1.3482(2) -0.19560(14) 0.085(3) Uani 1 1 d G . .
H5QA H 0.9418 1.3261 -0.2234 0.103 Uiso 1 1 calc R . .
C6Q C 0.9095(2) 1.32303(16) -0.15393(17) 0.069(2) Uani 1 1 d G . .
H6QA H 0.9044 1.2836 -0.1533 0.082 Uiso 1 1 calc R . .
C1E C 0.62120(17) 1.42919(15) 0.08122(11) 0.0415(12) Uani 1 1 d G . .
C2E C 0.5994(2) 1.39474(14) 0.11750(16) 0.0648(19) Uani 1 1 d G . .
H2EA H 0.5815 1.3608 0.1078 0.078 Uiso 1 1 calc R . .
C3E C 0.6037(2) 1.40996(19) 0.16792(14) 0.084(3) Uani 1 1 d G . .
H3EA H 0.5888 1.3864 0.1927 0.101 Uiso 1 1 calc R . .
C4E C 0.6298(2) 1.4596(2) 0.18207(11) 0.083(3) Uani 1 1 d G . .
H4EA H 0.6328 1.4700 0.2165 0.100 Uiso 1 1 calc R . .
C5E C 0.6516(2) 1.49407(17) 0.14579(16) 0.071(2) Uani 1 1 d G . .
H5EA H 0.6695 1.5280 0.1555 0.085 Uiso 1 1 calc R . .
C6E C 0.64733(18) 1.47885(14) 0.09537(14) 0.0540(15) Uani 1 1 d G . .
H6EA H 0.6623 1.5024 0.0706 0.065 Uiso 1 1 calc R . .
C1F C 0.54089(12) 1.41186(17) -0.00036(16) 0.0448(13) Uani 1 1 d G . .
C2F C 0.52525(18) 1.3985(2) -0.04975(15) 0.077(2) Uani 1 1 d G . .
H2FA H 0.5524 1.3888 -0.0729 0.092 Uiso 1 1 calc R . .
C3F C 0.4698(2) 1.3994(3) -0.06524(18) 0.114(4) Uani 1 1 d G . .
H3FA H 0.4591 1.3903 -0.0990 0.137 Uiso 1 1 calc R . .
C4F C 0.43005(14) 1.4136(2) -0.0313(3) 0.105(4) Uani 1 1 d G . .
H4FA H 0.3922 1.4142 -0.0419 0.126 Uiso 1 1 calc R . .
C5F C 0.44569(16) 1.4269(2) 0.0181(3) 0.114(4) Uani 1 1 d G . .
H5FA H 0.4185 1.4366 0.0412 0.136 Uiso 1 1 calc R . .
C6F C 0.50111(19) 1.4261(2) 0.03354(17) 0.081(3) Uani 1 1 d G . .
H6FA H 0.5118 1.4352 0.0673 0.097 Uiso 1 1 calc R . .
C1G C 0.91069(12) 1.40544(16) 0.06094(17) 0.0429(13) Uani 1 1 d G . .
C2G C 0.93815(17) 1.35702(14) 0.07656(19) 0.0635(18) Uani 1 1 d G . .
H2GA H 0.9178 1.3241 0.0834 0.076 Uiso 1 1 calc R . .
C3G C 0.99537(17) 1.35676(19) 0.0822(2) 0.080(2) Uani 1 1 d G . .
H3GA H 1.0141 1.3237 0.0928 0.096 Uiso 1 1 calc R . .
C4G C 1.02513(12) 1.4049(3) 0.0722(2) 0.087(3) Uani 1 1 d G . .
H4GA H 1.0642 1.4047 0.0760 0.105 Uiso 1 1 calc R . .
C5G C 0.99768(18) 1.4533(2) 0.0566(2) 0.096(3) Uani 1 1 d G . .
H5GA H 1.0180 1.4863 0.0497 0.115 Uiso 1 1 calc R . .
C6G C 0.94046(18) 1.45360(15) 0.0509(2) 0.074(2) Uani 1 1 d G . .
H6GA H 0.9217 1.4867 0.0403 0.088 Uiso 1 1 calc R . .
C1H C 0.81368(17) 1.42479(14) 0.11648(11) 0.0420(12) Uani 1 1 d G . .
C2H C 0.79845(18) 1.38248(12) 0.14896(14) 0.0509(14) Uani 1 1 d G . .
H2HA H 0.8001 1.3445 0.1386 0.061 Uiso 1 1 calc R . .
C3H C 0.78083(19) 1.39577(17) 0.19655(13) 0.0630(18) Uani 1 1 d G . .
H3HA H 0.7704 1.3669 0.2187 0.076 Uiso 1 1 calc R . .
C4H C 0.7785(2) 1.4514(2) 0.21166(12) 0.071(2) Uani 1 1 d G . .
H4HA H 0.7664 1.4605 0.2442 0.085 Uiso 1 1 calc R . .
C5H C 0.7937(2) 1.49369(14) 0.17918(16) 0.072(2) Uani 1 1 d G . .
H5HA H 0.7921 1.5317 0.1895 0.087 Uiso 1 1 calc R . .
C6H C 0.8113(2) 1.48039(13) 0.13158(14) 0.0610(17) Uani 1 1 d G . .
H6HA H 0.8217 1.5093 0.1094 0.073 Uiso 1 1 calc R . .
S1 S 0.89623(8) 0.98304(8) -0.32670(6) 0.0611(4) Uani 1 1 d . A .
O17 O 0.8876(3) 0.9574(3) -0.27888(19) 0.094(2) Uani 1 1 d . . .
O18 O 0.8866(2) 0.9470(2) -0.36881(18) 0.0713(13) Uani 1 1 d . . .
O19 O 0.8749(3) 1.0382(2) -0.3330(2) 0.0897(18) Uani 1 1 d . . .
C1 C 0.9706(4) 0.9926(3) -0.3235(3) 0.075(2) Uani 1 1 d . . .
F1 F 0.9963(2) 0.9447(2) -0.3170(3) 0.1108(18) Uani 1 1 d . A .
F2 F 0.9869(3) 1.0158(3) -0.3642(2) 0.134(3) Uani 1 1 d . A .
F3 F 0.9865(2) 1.0244(2) -0.28446(19) 0.0924(15) Uani 1 1 d . A .
S2 S 0.74912(12) 1.60134(9) 0.01718(9) 0.0580(6) Uani 0.75 1 d PD D 1
O21 O 0.7964(5) 1.6184(5) -0.0061(4) 0.114(3) Uiso 0.75 1 d P D 1
O22 O 0.6977(4) 1.6240(4) -0.0045(4) 0.102(3) Uiso 0.75 1 d P D 1
C2 C 0.7480(5) 1.6344(5) 0.0795(4) 0.094(4) Uiso 0.75 1 d PD D 1
F4 F 0.7047(4) 1.6241(4) 0.1006(4) 0.150(3) Uiso 0.75 1 d PD D 1
F5 F 0.7921(4) 1.6175(4) 0.1055(4) 0.146(3) Uiso 0.75 1 d PD D 1
F6 F 0.7528(4) 1.6892(4) 0.0727(3) 0.123(3) Uiso 0.75 1 d PD D 1
S3 S 0.7817(4) 1.5878(3) 0.0168(3) 0.071(2) Uani 0.25 1 d PD D 2
O23 O 0.8339(10) 1.5884(10) 0.0313(9) 0.083(6) Uiso 0.25 1 d P D 2
O24 O 0.7712(7) 1.6163(7) -0.0312(7) 0.049(4) Uiso 0.25 1 d P D 2
C3 C 0.7545(8) 1.6375(7) 0.0618(7) 0.057(8) Uiso 0.25 1 d PD D 2
F7 F 0.7501(8) 1.6205(7) 0.1105(6) 0.074(5) Uiso 0.25 1 d PD D 2
F8 F 0.7020(7) 1.6488(9) 0.0460(8) 0.107(7) Uiso 0.25 1 d PD D 2
F9 F 0.7812(6) 1.6867(6) 0.0606(6) 0.068(4) Uiso 0.25 1 d PD D 2
O20 O 0.7465(2) 1.54265(17) 0.02712(19) 0.0655(13) Uani 1 1 d . . .
O32 O 0.8383(3) 1.5325(3) -0.0657(3) 0.0942(19) Uani 1 1 d D . .
H32A H 0.832(4) 1.521(4) -0.0953(17) 0.141 Uiso 1 1 d D . .
H32B H 0.811(3) 1.554(4) -0.064(4) 0.141 Uiso 1 1 d D . .
O33 O 0.6849(2) 1.54496(19) -0.07893(18) 0.0650(13) Uani 1 1 d D . .
H33A H 0.704(3) 1.574(2) -0.077(3) 0.097 Uiso 1 1 d D . .
H33B H 0.672(3) 1.551(3) -0.1083(14) 0.097 Uiso 1 1 d D . .
O34 O 0.74615(18) 1.43458(17) -0.08482(15) 0.0466(9) Uani 1 1 d D . .
H34A H 0.746(3) 1.453(3) -0.1112(16) 0.070 Uiso 1 1 d D . .
H34B H 0.738(3) 1.4025(14) -0.095(3) 0.070 Uiso 1 1 d D . .
S4 S 0.72202(10) 1.00763(9) -0.28665(9) 0.0536(5) Uani 0.75 1 d P A 1
O27 O 0.7646(4) 0.9797(4) -0.2561(3) 0.098(2) Uiso 0.75 1 d P A 1
C4 C 0.7311(4) 1.0798(3) -0.2695(3) 0.074(2) Uiso 0.75 1 d P A 1
F10 F 0.6921(4) 1.1109(4) -0.2908(4) 0.126(3) Uiso 0.75 1 d P A 1
F11 F 0.7226(4) 1.0885(4) -0.2201(4) 0.120(3) Uiso 0.75 1 d P A 1
F12 F 0.7793(4) 1.0992(3) -0.2770(3) 0.111(3) Uiso 0.75 1 d P A 1
S5 S 0.6943(3) 1.0248(2) -0.3073(2) 0.0485(14) Uani 0.25 1 d P A 2
O28 O 0.6613(10) 1.0534(10) -0.3427(9) 0.081(6) Uiso 0.25 1 d P A 2
C5 C 0.7311(4) 1.0798(3) -0.2695(3) 0.074(2) Uiso 0.25 1 d P A 2
F13 F 0.7676(11) 1.0579(11) -0.2338(10) 0.121(8) Uiso 0.25 1 d P A 2
F14 F 0.6978(8) 1.1117(8) -0.2495(8) 0.078(5) Uiso 0.25 1 d P A 2
F15 F 0.7625(7) 1.1065(7) -0.3034(7) 0.065(4) Uiso 0.25 1 d P A 2
O25 O 0.6675(2) 0.9960(2) -0.2694(2) 0.0804(16) Uani 1 1 d . . .
O26 O 0.7309(3) 1.0032(3) -0.3356(2) 0.122(3) Uani 1 1 d . . .
S6 S 0.75642(6) 0.82612(6) -0.31450(5) 0.0450(3) Uani 1 1 d . A .
O29 O 0.7169(2) 0.8510(2) -0.2836(2) 0.0905(19) Uani 1 1 d . . .
O30 O 0.8124(2) 0.8384(2) -0.29863(19) 0.0713(13) Uani 1 1 d . . .
O31 O 0.7462(2) 0.82995(19) -0.36759(16) 0.0657(13) Uani 1 1 d . . .
C6 C 0.7488(3) 0.7518(3) -0.3014(2) 0.0567(16) Uani 1 1 d . . .
F16 F 0.6964(2) 0.7365(2) -0.3055(2) 0.0993(16) Uani 1 1 d . A .
F17 F 0.7651(3) 0.7392(2) -0.2553(2) 0.1089(18) Uani 1 1 d . A .
F18 F 0.7751(3) 0.7205(2) -0.3319(2) 0.125(2) Uani 1 1 d . A .
C1B C 0.83159(19) 1.1630(2) 0.03842(18) 0.0309(10) Uani 1 1 d . . .
C2B C 0.83523(18) 1.18680(19) -0.00865(18) 0.0286(10) Uani 1 1 d . . .
C3B C 0.83689(19) 1.1502(2) -0.04948(18) 0.0319(10) Uani 1 1 d . . .
H3BA H 0.8390 1.1658 -0.0822 0.038 Uiso 1 1 calc R . .
C4B C 0.83558(19) 1.0926(2) -0.04481(19) 0.0324(11) Uani 1 1 d . . .
C5B C 0.8318(2) 1.0718(2) 0.0036(2) 0.0332(11) Uani 1 1 d . . .
C6B C 0.8300(2) 1.1056(2) 0.04522(19) 0.0349(11) Uani 1 1 d . . .
H6BA H 0.8278 1.0900 0.0779 0.042 Uiso 1 1 calc R . .
C7B C 0.8385(2) 1.0528(2) -0.0894(2) 0.0355(11) Uani 1 1 d . . .
H7BA H 0.8681 1.0251 -0.0803 0.043 Uiso 1 1 calc R . .
C8B C 0.8549(2) 1.0803(2) -0.1385(2) 0.0413(12) Uani 1 1 d . . .
H8BA H 0.8496 1.0531 -0.1664 0.050 Uiso 1 1 calc R . .
H8BB H 0.8303 1.1126 -0.1459 0.050 Uiso 1 1 calc R . .
C9B C 0.9145(2) 1.1003(3) -0.1366(2) 0.0479(14) Uani 1 1 d . . .
H9BA H 0.9207 1.1237 -0.1062 0.057 Uiso 1 1 calc R . .
H9BB H 0.9389 1.0672 -0.1329 0.057 Uiso 1 1 calc R . .
C1R C 0.9311(2) 1.1336(2) -0.18196(17) 0.0599(18) Uani 1 1 d G . .
C2R C 0.9679(3) 1.1776(3) -0.1736(2) 0.124(4) Uani 1 1 d G . .
H2RA H 0.9805 1.1866 -0.1403 0.148 Uiso 1 1 calc R . .
C3R C 0.9863(3) 1.2083(3) -0.2140(3) 0.159(6) Uani 1 1 d G . .
H3RA H 1.0115 1.2383 -0.2083 0.191 Uiso 1 1 calc R . .
C4R C 0.9679(3) 1.1950(3) -0.2627(2) 0.127(5) Uani 1 1 d G . .
H4RA H 0.9805 1.2160 -0.2903 0.153 Uiso 1 1 calc R . .
C5R C 0.9311(3) 1.1511(3) -0.27105(17) 0.113(4) Uani 1 1 d G . .
H5RA H 0.9186 1.1421 -0.3044 0.136 Uiso 1 1 calc R . .
C6R C 0.9127(3) 1.1204(2) -0.23068(19) 0.090(3) Uani 1 1 d G . .
H6RA H 0.8876 1.0904 -0.2364 0.108 Uiso 1 1 calc R . .
C8I C 0.8707(2) 1.2164(2) 0.10450(19) 0.0402(12) Uani 1 1 d . . .
C7I C 0.8990(4) 1.2581(3) 0.1827(3) 0.070(2) Uani 1 1 d . . .
H7IA H 0.8954 1.2979 0.1923 0.084 Uiso 1 1 calc R . .
H7IB H 0.9354 1.2528 0.1679 0.084 Uiso 1 1 calc R . .
C1I C 0.8945(3) 1.2217(2) 0.22781(16) 0.069(2) Uani 1 1 d G . .
C2I C 0.8951(3) 1.2460(3) 0.2753(2) 0.142(6) Uani 1 1 d G . .
H2IA H 0.8973 1.2856 0.2787 0.171 Uiso 1 1 calc R . .
C3I C 0.8926(4) 1.2125(4) 0.31780(15) 0.195(10) Uani 1 1 d G . .
H3IA H 0.8930 1.2291 0.3503 0.234 Uiso 1 1 calc R . .
C4I C 0.8893(3) 1.1547(4) 0.3128(2) 0.162(8) Uani 1 1 d G . .
H4IA H 0.8876 1.1317 0.3419 0.195 Uiso 1 1 calc R . .
C5I C 0.8887(3) 1.1304(3) 0.2654(3) 0.139(5) Uani 1 1 d G . .
H5IA H 0.8865 1.0908 0.2620 0.167 Uiso 1 1 calc R . .
C6I C 0.8913(3) 1.1639(2) 0.2228(2) 0.096(3) Uani 1 1 d G . .
H6IA H 0.8908 1.1473 0.1904 0.115 Uiso 1 1 calc R . .
C8J C 0.7815(2) 0.9901(2) 0.0200(2) 0.0402(12) Uani 1 1 d . . .
C7J C 0.7343(3) 0.9040(3) 0.0166(3) 0.0585(17) Uani 1 1 d . . .
H7JA H 0.7338 0.8730 -0.0081 0.070 Uiso 1 1 calc R . .
H7JB H 0.7026 0.9288 0.0081 0.070 Uiso 1 1 calc R . .
C1J C 0.7284(2) 0.88066(18) 0.06813(14) 0.0616(18) Uani 1 1 d G . .
C2J C 0.7044(2) 0.91221(17) 0.10531(19) 0.077(2) Uani 1 1 d G . .
H2JA H 0.6923 0.9493 0.0982 0.092 Uiso 1 1 calc R . .
C3J C 0.6982(3) 0.8895(2) 0.15283(17) 0.105(4) Uani 1 1 d G . .
H3JA H 0.6819 0.9111 0.1782 0.126 Uiso 1 1 calc R . .
C4J C 0.7160(3) 0.8353(3) 0.16319(15) 0.130(5) Uani 1 1 d G . .
H4JA H 0.7118 0.8198 0.1957 0.155 Uiso 1 1 calc R . .
C5J C 0.7400(3) 0.80371(19) 0.1260(2) 0.127(5) Uani 1 1 d G . .
H5JA H 0.7521 0.7666 0.1331 0.153 Uiso 1 1 calc R . .
C6J C 0.7462(3) 0.82641(18) 0.07849(18) 0.093(3) Uani 1 1 d G . .
H6JA H 0.7625 0.8048 0.0531 0.111 Uiso 1 1 calc R . .
C1C C 0.6896(2) 0.9563(2) -0.11196(18) 0.0336(11) Uani 1 1 d . . .
C2C C 0.6846(2) 1.01242(19) -0.10042(17) 0.0294(10) Uani 1 1 d . . .
C3C C 0.7333(2) 1.0428(2) -0.09318(19) 0.0330(11) Uani 1 1 d . . .
H3CA H 0.7308 1.0814 -0.0849 0.040 Uiso 1 1 calc R . .
C4C C 0.7853(2) 1.0193(2) -0.09745(18) 0.0316(10) Uani 1 1 d . A .
C5C C 0.7876(2) 0.9626(2) -0.1092(2) 0.0360(11) Uani 1 1 d . . .
C6C C 0.7409(2) 0.9306(2) -0.1160(2) 0.0373(12) Uani 1 1 d . A .
H6CA H 0.7434 0.8918 -0.1234 0.045 Uiso 1 1 calc R . .
C7C C 0.6275(2) 1.03843(19) -0.09707(18) 0.0306(10) Uani 1 1 d . . .
H7CA H 0.6029 1.0081 -0.0851 0.037 Uiso 1 1 calc R . .
C8C C 0.6046(2) 1.0553(2) -0.14973(19) 0.0343(11) Uani 1 1 d . . .
H8CA H 0.6246 1.0888 -0.1611 0.041 Uiso 1 1 calc R . .
H8CB H 0.6114 1.0245 -0.1736 0.041 Uiso 1 1 calc R . .
C9C C 0.5429(2) 1.0678(2) -0.15032(19) 0.0385(12) Uani 1 1 d . . .
H9CA H 0.5250 1.0394 -0.1294 0.046 Uiso 1 1 calc R . .
H9CB H 0.5377 1.1047 -0.1342 0.046 Uiso 1 1 calc R . .
C1S C 0.51332(16) 1.06874(19) -0.20161(12) 0.0436(13) Uani 1 1 d G . .
C2S C 0.54177(15) 1.0697(2) -0.24588(15) 0.0612(18) Uani 1 1 d G . .
H2SA H 0.5810 1.0695 -0.2446 0.073 Uiso 1 1 calc R . .
C3S C 0.5129(2) 1.0707(2) -0.29207(12) 0.083(3) Uani 1 1 d G . .
H3SA H 0.5323 1.0714 -0.3223 0.100 Uiso 1 1 calc R . .
C4S C 0.4555(2) 1.0709(3) -0.29399(16) 0.096(3) Uani 1 1 d G . .
H4SA H 0.4358 1.0717 -0.3256 0.115 Uiso 1 1 calc R . .
C5S C 0.42708(15) 1.0700(3) -0.2497(2) 0.130(5) Uani 1 1 d G . .
H5SA H 0.3879 1.0701 -0.2510 0.155 Uiso 1 1 calc R . .
C6S C 0.45598(16) 1.0689(3) -0.20353(16) 0.089(3) Uani 1 1 d G . .
H6SA H 0.4365 1.0683 -0.1733 0.107 Uiso 1 1 calc R . .
C1K C 0.65640(18) 0.81394(13) -0.13486(15) 0.0440(13) Uani 1 1 d G . .
C2K C 0.6597(2) 0.80229(17) -0.08365(14) 0.0639(18) Uani 1 1 d G . .
H2KA H 0.6481 0.8294 -0.0602 0.077 Uiso 1 1 calc R . .
C3K C 0.6802(2) 0.7510(2) -0.06672(17) 0.090(3) Uani 1 1 d G . .
H3KA H 0.6825 0.7431 -0.0317 0.108 Uiso 1 1 calc R . .
C4K C 0.6973(3) 0.71139(17) -0.1010(2) 0.105(4) Uani 1 1 d G . .
H4KA H 0.7113 0.6763 -0.0894 0.126 Uiso 1 1 calc R . .
C5K C 0.6940(3) 0.72303(16) -0.1522(2) 0.118(4) Uani 1 1 d G . .
H5KA H 0.7057 0.6959 -0.1756 0.141 Uiso 1 1 calc R . .
C6K C 0.6735(2) 0.77431(18) -0.16914(14) 0.079(2) Uani 1 1 d G . .
H6KA H 0.6712 0.7823 -0.2041 0.094 Uiso 1 1 calc R . .
C1L C 0.55557(11) 0.87109(15) -0.15697(16) 0.0374(11) Uani 1 1 d G . .
C2L C 0.52283(16) 0.91680(13) -0.1706(2) 0.085(3) Uani 1 1 d G . .
H2LA H 0.5395 0.9518 -0.1776 0.102 Uiso 1 1 calc R . .
C3L C 0.46576(15) 0.91129(16) -0.1741(2) 0.096(3) Uani 1 1 d G . .
H3LA H 0.4434 0.9425 -0.1835 0.115 Uiso 1 1 calc R . .
C4L C 0.44143(11) 0.86007(19) -0.1640(2) 0.0639(18) Uani 1 1 d G . .
H4LA H 0.4024 0.8563 -0.1664 0.077 Uiso 1 1 calc R . .
C5L C 0.47418(15) 0.81437(15) -0.1503(2) 0.075(2) Uani 1 1 d G . .
H5LA H 0.4575 0.7794 -0.1434 0.090 Uiso 1 1 calc R . .
C6L C 0.53124(15) 0.81987(13) -0.14681(19) 0.0617(18) Uani 1 1 d G . .
H6LA H 0.5536 0.7886 -0.1375 0.074 Uiso 1 1 calc R . .
C1M C 0.8526(2) 0.82866(15) -0.11616(18) 0.0567(17) Uani 1 1 d G A .
C2M C 0.8512(3) 0.8258(3) -0.06407(18) 0.100(3) Uani 1 1 d G . .
H2MA H 0.8533 0.8591 -0.0446 0.120 Uiso 1 1 calc R A .
C3M C 0.8467(3) 0.7742(3) -0.0405(2) 0.167(8) Uani 1 1 d G A .
H3MA H 0.8457 0.7722 -0.0049 0.200 Uiso 1 1 calc R . .
C4M C 0.8436(3) 0.7255(2) -0.0690(4) 0.207(12) Uani 1 1 d G . .
H4MA H 0.8405 0.6902 -0.0528 0.249 Uiso 1 1 calc R A .
C5M C 0.8450(3) 0.72833(16) -0.1211(4) 0.169(8) Uani 1 1 d G A .
H5MA H 0.8429 0.6950 -0.1405 0.203 Uiso 1 1 calc R . .
C6M C 0.8495(2) 0.7799(2) -0.1447(2) 0.097(3) Uani 1 1 d G . .
H6MA H 0.8505 0.7819 -0.1803 0.116 Uiso 1 1 calc R A .
C1N C 0.93464(12) 0.91007(15) -0.14086(14) 0.0418(13) Uani 1 1 d G A .
C2N C 0.96983(17) 0.88463(15) -0.10521(15) 0.0589(17) Uani 1 1 d G . .
H2NA H 0.9567 0.8551 -0.0850 0.071 Uiso 1 1 calc R A .
C3N C 1.02425(16) 0.90241(19) -0.09910(18) 0.078(2) Uani 1 1 d G A .
H3NA H 1.0483 0.8850 -0.0747 0.094 Uiso 1 1 calc R . .
C4N C 1.04348(12) 0.9456(2) -0.1286(2) 0.077(2) Uani 1 1 d G . .
H4NA H 1.0807 0.9578 -0.1245 0.092 Uiso 1 1 calc R A .
C5N C 1.00828(16) 0.97106(17) -0.16430(17) 0.0644(18) Uani 1 1 d G A .
H5NA H 1.0214 1.0006 -0.1845 0.077 Uiso 1 1 calc R . .
C6N C 0.95386(15) 0.95329(16) -0.17041(13) 0.0523(15) Uani 1 1 d G . .
H6NA H 0.9298 0.9707 -0.1948 0.063 Uiso 1 1 calc R A .
C1D C 0.62298(19) 1.06928(19) -0.00754(18) 0.0295(10) Uani 1 1 d . . .
C2D C 0.62687(18) 1.08444(19) -0.05775(17) 0.0273(10) Uani 1 1 d . . .
C3D C 0.62919(18) 1.14126(19) -0.06863(17) 0.0275(10) Uani 1 1 d . . .
H3DA H 0.6321 1.1524 -0.1027 0.033 Uiso 1 1 calc R . .
C4D C 0.62739(18) 1.18282(19) -0.03170(18) 0.0277(10) Uani 1 1 d . . .
C5D C 0.6242(2) 1.1641(2) 0.01757(18) 0.0307(10) Uani 1 1 d . . .
C6D C 0.6218(2) 1.1087(2) 0.03088(18) 0.0326(11) Uani 1 1 d . . .
H6DA H 0.6195 1.0976 0.0650 0.039 Uiso 1 1 calc R B .
C7D C 0.62766(19) 1.24556(19) -0.04225(18) 0.0285(10) Uani 1 1 d . . .
H7DA H 0.5962 1.2617 -0.0240 0.034 Uiso 1 1 calc R . .
C8D C 0.6180(2) 1.2618(2) -0.09786(19) 0.0340(11) Uani 1 1 d . . .
H8DA H 0.6442 1.2408 -0.1183 0.041 Uiso 1 1 calc R B .
H8DB H 0.6259 1.3021 -0.1018 0.041 Uiso 1 1 calc R . .
C9D C 0.5589(2) 1.2500(2) -0.1183(2) 0.0392(12) Uani 1 1 d . . .
H9DA H 0.5494 1.2105 -0.1115 0.047 Uiso 1 1 calc R . .
H9DB H 0.5328 1.2740 -0.1005 0.047 Uiso 1 1 calc R . .
C1T C 0.55242(18) 1.26080(15) -0.17444(11) 0.0410(12) Uani 1 1 d G . .
C2T C 0.5543(3) 1.21661(12) -0.20830(15) 0.082(3) Uani 1 1 d G B .
H2TA H 0.5594 1.1794 -0.1963 0.099 Uiso 1 1 calc R . .
C3T C 0.5487(3) 1.22680(17) -0.25968(14) 0.105(4) Uani 1 1 d G B .
H3TA H 0.5500 1.1966 -0.2828 0.126 Uiso 1 1 calc R . .
C4T C 0.5412(2) 1.2812(2) -0.27720(11) 0.074(2) Uani 1 1 d G B .
H4TA H 0.5374 1.2882 -0.3123 0.089 Uiso 1 1 calc R . .
C5T C 0.5394(2) 1.32538(14) -0.24335(15) 0.0611(18) Uani 1 1 d G B .
H5TA H 0.5342 1.3626 -0.2553 0.073 Uiso 1 1 calc R . .
C6T C 0.54495(19) 1.31519(13) -0.19197(13) 0.0530(15) Uani 1 1 d G B .
H6TA H 0.5437 1.3454 -0.1688 0.064 Uiso 1 1 calc R . .
C8O C 0.5869(4) 0.9879(4) 0.0301(4) 0.063(2) Uiso 0.75 1 d PD B 1
C7O C 0.5507(5) 0.9004(5) 0.0523(5) 0.086(3) Uiso 0.75 1 d PD B 1
H7OA H 0.5125 0.9150 0.0512 0.103 Uiso 0.75 1 calc PR B 1
H7OB H 0.5652 0.9009 0.0876 0.103 Uiso 0.75 1 calc PR B 1
C1O C 0.5518(3) 0.84206(19) 0.0316(3) 0.0465(19) Uiso 0.75 1 d PGD B 1
C2O C 0.5166(3) 0.8233(3) -0.0074(3) 0.068(3) Uiso 0.75 1 d PG B 1
H2OA H 0.4915 0.8485 -0.0238 0.081 Uiso 0.75 1 calc PR B 1
C3O C 0.5182(3) 0.7676(4) -0.0224(2) 0.076(3) Uiso 0.75 1 d PG B 1
H3OA H 0.4941 0.7548 -0.0490 0.092 Uiso 0.75 1 calc PR B 1
C4O C 0.5549(3) 0.7307(2) 0.0016(3) 0.067(3) Uiso 0.75 1 d PG B 1
H4OA H 0.5560 0.6926 -0.0086 0.081 Uiso 0.75 1 calc PR B 1
C5O C 0.5901(3) 0.7495(3) 0.0406(3) 0.084(4) Uiso 0.75 1 d PG B 1
H5OA H 0.6152 0.7243 0.0569 0.101 Uiso 0.75 1 calc PR B 1
C6O C 0.5885(3) 0.8052(3) 0.0555(3) 0.079(3) Uiso 0.75 1 d PG B 1
H6OA H 0.6126 0.8180 0.0822 0.094 Uiso 0.75 1 calc PR B 1
C8OA C 0.5705(6) 0.9903(6) 0.0102(6) 0.010(3) Uiso 0.25 1 d PD C 2
C7OA C 0.5281(8) 0.9042(8) 0.0160(8) 0.038(5) Uiso 0.25 1 d PD B 2
H7OC H 0.5065 0.9138 0.0456 0.046 Uiso 0.25 1 calc PR B 2
H7OD H 0.5074 0.9177 -0.0145 0.046 Uiso 0.25 1 calc PR B 2
C1OA C 0.5345(7) 0.8420(5) 0.0130(7) 0.024(4) Uiso 0.25 1 d PGD B 2
C2OA C 0.5146(6) 0.7964(7) -0.0146(6) 0.052(6) Uiso 0.25 1 d PG B 2
H2OB H 0.4866 0.8016 -0.0402 0.062 Uiso 0.25 1 calc PR B 2
C3OA C 0.5357(8) 0.7433(5) -0.0048(7) 0.041(5) Uiso 0.25 1 d PG B 2
H3OB H 0.5220 0.7121 -0.0237 0.050 Uiso 0.25 1 calc PR B 2
C4OA C 0.5766(9) 0.7357(6) 0.0326(9) 0.079(10) Uiso 0.25 1 d PG B 2
H4OB H 0.5910 0.6993 0.0393 0.095 Uiso 0.25 1 calc PR B 2
C5OA C 0.5966(9) 0.7813(10) 0.0603(8) 0.130(18) Uiso 0.25 1 d PG B 2
H5OB H 0.6246 0.7761 0.0859 0.156 Uiso 0.25 1 calc PR B 2
C6OA C 0.5755(9) 0.8345(8) 0.0504(7) 0.062(7) Uiso 0.25 1 d PG B 2
H6OB H 0.5891 0.8656 0.0693 0.075 Uiso 0.25 1 calc PR B 2
C8P C 0.6617(2) 1.2124(2) 0.08769(19) 0.0377(12) Uani 1 1 d . . .
C7P C 0.6950(3) 1.2747(3) 0.1499(2) 0.0545(16) Uani 1 1 d . . .
H7PA H 0.6933 1.3157 0.1550 0.065 Uiso 1 1 calc R . .
H7PB H 0.7310 1.2657 0.1357 0.065 Uiso 1 1 calc R . .
C1P C 0.6911(2) 1.2462(2) 0.19918(14) 0.0563(16) Uani 1 1 d G . .
C2P C 0.73399(19) 1.2125(3) 0.2176(2) 0.089(3) Uani 1 1 d G . .
H2PA H 0.7663 1.2081 0.1990 0.107 Uiso 1 1 calc R . .
C3P C 0.7297(3) 1.1851(3) 0.2634(2) 0.123(4) Uani 1 1 d G . .
H3PA H 0.7590 1.1620 0.2760 0.148 Uiso 1 1 calc R . .
C4P C 0.6824(3) 1.1915(3) 0.29069(18) 0.125(4) Uani 1 1 d G . .
H4PA H 0.6795 1.1727 0.3220 0.150 Uiso 1 1 calc R . .
C5P C 0.6395(2) 1.2252(3) 0.2722(2) 0.123(4) Uani 1 1 d G . .
H5PA H 0.6073 1.2295 0.2909 0.147 Uiso 1 1 calc R . .
C6P C 0.64387(19) 1.2526(3) 0.22648(19) 0.084(2) Uani 1 1 d G . .
H6PA H 0.6145 1.2756 0.2139 0.101 Uiso 1 1 calc R . .
C100 C 0.7641(3) 1.5712(4) 0.3512(3) 0.085(2) Uani 1 1 d D . .
H10A H 0.7680 1.5633 0.3877 0.103 Uiso 1 1 calc R . .
H10B H 0.7610 1.6123 0.3468 0.103 Uiso 1 1 calc R . .
Cl10 Cl 0.70537(12) 1.54000(19) 0.32703(14) 0.1558(17) Uani 1 1 d D . .
Cl11 Cl 0.82293(11) 1.54742(13) 0.32183(12) 0.1177(10) Uani 1 1 d D . .
C200 C 1.0796(7) 1.4130(6) -0.1576(6) 0.162(6) Uiso 1 1 d D . .
H20A H 1.0734 1.4533 -0.1618 0.243 Uiso 1 1 calc R . .
H20B H 1.0566 1.3925 -0.1826 0.243 Uiso 1 1 calc R . .
H20C H 1.1185 1.4044 -0.1624 0.243 Uiso 1 1 calc R . .
C201 C 1.0641(11) 1.3951(8) -0.1042(8) 0.260(11) Uiso 1 1 d D . .
H20D H 1.0900 1.4119 -0.0788 0.312 Uiso 1 1 calc R . .
H20E H 1.0263 1.4079 -0.0974 0.312 Uiso 1 1 calc R . .
C202 C 1.0672(12) 1.3316(8) -0.1019(9) 0.307(14) Uiso 1 1 d D . .
H20F H 1.1057 1.3186 -0.1045 0.369 Uiso 1 1 calc R . .
H20G H 1.0442 1.3145 -0.1294 0.369 Uiso 1 1 calc R . .
C203 C 1.0446(12) 1.3165(8) -0.0497(8) 0.305(14) Uiso 1 1 d D . .
H20H H 1.0744 1.3203 -0.0234 0.366 Uiso 1 1 calc R . .
H20I H 1.0146 1.3426 -0.0416 0.366 Uiso 1 1 calc R . .
C204 C 1.0244(10) 1.2608(8) -0.0505(8) 0.258(11) Uiso 1 1 d D . .
H20J H 1.0543 1.2381 -0.0643 0.309 Uiso 1 1 calc R . .
H20K H 0.9940 1.2606 -0.0765 0.309 Uiso 1 1 calc R . .
C205 C 1.0040(6) 1.2279(5) -0.0091(5) 0.138(4) Uiso 1 1 d D . .
H20L H 0.9848 1.1947 -0.0225 0.206 Uiso 1 1 calc R . .
H20M H 0.9784 1.2505 0.0099 0.206 Uiso 1 1 calc R . .
H20N H 1.0351 1.2162 0.0132 0.206 Uiso 1 1 calc R . .
C300 C 0.6309(16) 1.4043(11) 0.3726(8) 0.182(13) Uiso 0.50 1 d PD E 1
H30A H 0.6097 1.4331 0.3903 0.219 Uiso 0.50 1 calc PR E 1
H30B H 0.6707 1.4113 0.3797 0.219 Uiso 0.50 1 calc PR E 1
Cl31 Cl 0.6164(4) 1.4080(4) 0.3095(3) 0.160(3) Uiso 0.50 1 d PD E 1
Cl30 Cl 0.6133(6) 1.3372(7) 0.3942(6) 0.265(6) Uiso 0.50 1 d PD E 1
Cl40 Cl 0.4608(6) 1.5147(6) 0.4999(5) 0.121(4) Uiso 0.25 1 d PD F -2
C400 C 0.5308(7) 1.5042(7) 0.5117(7) 0.031(4) Uiso 0.25 1 d PD F -2
H40A H 0.5403 1.4969 0.5476 0.037 Uiso 0.25 1 calc PR F -2
H40B H 0.5535 1.5352 0.4992 0.037 Uiso 0.25 1 calc PR F -2
Cl41 Cl 0.5340(8) 1.4394(7) 0.4716(7) 0.155(6) Uiso 0.25 1 d PD F -2
Cl51 Cl 0.5918(7) 1.4063(7) 0.4090(6) 0.158(5) Uiso 0.25 1 d PD G -3
C500 C 0.5459(11) 1.4212(14) 0.4590(11) 0.071(8) Uiso 0.25 1 d PD G -3
H50A H 0.5353 1.3830 0.4693 0.085 Uiso 0.25 1 calc PR G -3
H50B H 0.5721 1.4341 0.4860 0.085 Uiso 0.25 1 calc PR G -3
Cl50 Cl 0.4856(6) 1.4601(6) 0.4726(5) 0.125(4) Uiso 0.25 1 d PD 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'
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'
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_3
O33 Ag1 P1 150.18(15) .
O33 Ag1 O34 80.24(18) .
P1 Ag1 O34 127.77(10) .
O33 Ag1 O18 81.94(17) 2_654
P1 Ag1 O18 107.74(13) 2_654
O34 Ag1 O18 85.14(16) 2_654
O32 Ag2 P2 136.20(19) .
O32 Ag2 O34 87.5(2) .
P2 Ag2 O34 127.96(11) .
O25 Ag3 O29 105.60(19) .
O25 Ag3 P3 126.71(15) .
O29 Ag3 P3 119.46(16) .
O17 Ag4 P4 111.90(14) .
O17 Ag4 O27 82.4(3) .
P4 Ag4 O27 122.8(2) .
O17 Ag4 O30 91.9(2) .
P4 Ag4 O30 130.43(14) .
O27 Ag4 O30 102.3(3) .
O30 Ag5 P4 157.24(18) .
O30 Ag5 O17 96.6(2) .
P4 Ag5 O17 106.15(15) .
O1 P1 C1F 98.89(19) .
O1 P1 C1E 103.42(19) .
C1F P1 C1E 106.6(2) .
O1 P1 Ag1 114.31(14) .
C1F P1 Ag1 111.17(16) .
C1E P1 Ag1 120.10(14) .
O2 P2 C1G 99.81(19) .
O2 P2 C1H 102.50(18) .
C1G P2 C1H 104.5(2) .
O2 P2 Ag2 114.33(14) .
C1G P2 Ag2 114.49(15) .
C1H P2 Ag2 118.81(14) .
O10 P3 C1K 105.8(2) .
O10 P3 C1L 99.96(19) .
C1K P3 C1L 104.40(19) .
O10 P3 Ag3 115.48(14) .
C1K P3 Ag3 118.13(14) .
C1L P3 Ag3 111.05(15) .
O9 P4 C1M 103.3(2) .
O9 P4 C1N 97.28(19) .
C1M P4 C1N 106.1(2) .
O9 P4 Ag4 114.01(16) .
C1M P4 Ag4 120.89(18) .
C1N P4 Ag4 112.28(14) .
O9 P4 Ag5 132.37(18) .
C1M P4 Ag5 108.44(18) .
C1N P4 Ag5 106.63(15) .
C1A O1 P1 122.3(3) .
C5A O2 P2 123.0(3) .
C8I O3 C1B 117.0(4) .
C8I O5 C7I 115.8(5) .
C8J O6 C5B 115.3(4) .
C8J O8 C7J 115.1(5) .
C1C O10 P3 122.0(3) .
C5C O9 P4 126.6(3) .
C8O O11 C1D 124.4(5) .
C8OA O11 C1D 114.9(6) .
C8O O13 C7O 116.0(7) .
C8OA O13 C7O 119.0(8) .
C8O O13 C7OA 118.5(9) .
C8OA O13 C7OA 101.3(10) .
C8P O14 C5D 116.6(4) .
C8P O16 C7P 114.5(5) .
C2A C1A C6A 122.4(4) .
C2A C1A O1 117.0(4) .
C6A C1A O1 120.5(4) .
C1A C2A C3A 116.6(4) .
C1A C2A C7D 121.0(4) .
C3A C2A C7D 122.4(4) .
C4A C3A C2A 123.4(4) .
C5A C4A C3A 116.9(4) .
C5A C4A C7A 121.6(4) .
C3A C4A C7A 121.5(4) .
C6A C5A C4A 122.2(5) .
C6A C5A O2 121.3(4) .
C4A C5A O2 116.4(4) .
C5A C6A C1A 118.4(4) .
C2B C7A C4A 110.2(4) .
C2B C7A C8A 113.8(4) .
C4A C7A C8A 111.7(4) .
C9A C8A C7A 111.6(4) .
C8A C9A C1Q 116.2(4) .
C2Q C1Q C6Q 120.0 .
C2Q C1Q C9A 116.0(3) .
C6Q C1Q C9A 124.0(3) .
C1Q C2Q C3Q 120.0 .
C2Q C3Q C4Q 120.0 .
C5Q C4Q C3Q 120.0 .
C6Q C5Q C4Q 120.0 .
C5Q C6Q C1Q 120.0 .
C2E C1E C6E 120.0 .
C2E C1E P1 120.9(2) .
C6E C1E P1 119.0(2) .
C1E C2E C3E 120.0 .
C4E C3E C2E 120.0 .
C3E C4E C5E 120.0 .
C6E C5E C4E 120.0 .
C5E C6E C1E 120.0 .
C2F C1F C6F 120.0 .
C2F C1F P1 116.6(3) .
C6F C1F P1 123.3(3) .
C3F C2F C1F 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 122.1(2) .
C6G C1G P2 117.9(2) .
C1G C2G C3G 120.0 .
C2G C3G C4G 120.0 .
C5G C4G C3G 120.0 .
C6G C5G C4G 120.0 .
C5G C6G C1G 120.0 .
C2H C1H C6H 120.0 .
C2H C1H P2 121.0(2) .
C6H C1H P2 119.0(2) .
C3H C2H C1H 120.0 .
C4H C3H C2H 120.0 .
C3H C4H C5H 120.0 .
C6H C5H C4H 120.0 .
C5H C6H C1H 120.0 .
O19 S1 O18 114.8(3) .
O19 S1 O17 115.7(4) .
O18 S1 O17 114.4(4) .
O19 S1 C1 104.2(4) .
O18 S1 C1 104.1(4) .
O17 S1 C1 101.1(4) .
S1 O17 Ag4 145.7(4) .
S1 O17 Ag5 145.4(4) .
S1 O18 Ag1 132.3(3) 2_644
F2 C1 F1 108.8(8) .
F2 C1 F3 108.7(7) .
F1 C1 F3 105.9(7) .
F2 C1 S1 110.6(6) .
F1 C1 S1 111.3(5) .
F3 C1 S1 111.4(6) .
O21 S2 O20 114.6(6) .
O21 S2 O22 115.1(7) .
O20 S2 O22 113.2(5) .
O21 S2 C2 108.6(7) .
O20 S2 C2 104.6(5) .
O22 S2 C2 98.8(6) .
F4 C2 F5 113.0(13) .
F4 C2 F6 109.7(11) .
F5 C2 F6 107.4(11) .
F4 C2 S2 111.6(10) .
F5 C2 S2 107.5(9) .
F6 C2 S2 107.2(10) .
O23 S3 O20 122.5(12) .
O23 S3 O24 112.6(15) .
O20 S3 O24 116.2(10) .
O23 S3 C3 99.9(13) .
O20 S3 C3 97.5(9) .
O24 S3 C3 102.5(10) .
F9 C3 F8 105.5(15) .
F9 C3 F7 109.8(14) .
F8 C3 F7 104.2(15) .
F9 C3 S3 111.4(14) .
F8 C3 S3 106.7(15) .
F7 C3 S3 118.2(14) .
Ag2 O34 Ag1 91.65(13) .
O26 S4 O25 118.8(5) .
O26 S4 O27 111.8(6) .
O25 S4 O27 112.0(5) .
O26 S4 C4 107.6(5) .
O25 S4 C4 102.0(4) .
O27 S4 C4 102.9(5) .
S4 O27 Ag4 156.7(6) .
F12 C4 F10 111.9(9) .
F12 C4 F11 105.8(8) .
F10 C4 F11 101.4(8) .
F12 C4 S4 114.2(7) .
F10 C4 S4 110.9(7) .
F11 C4 S4 111.9(7) .
O26 S5 O28 101.0(11) .
O26 S5 O25 124.9(7) .
O28 S5 O25 117.2(11) .
S5 O25 Ag3 139.8(4) .
S4 O25 Ag3 114.6(3) .
O29 S6 O31 117.0(4) .
O29 S6 O30 113.4(4) .
O31 S6 O30 113.7(3) .
O29 S6 C6 102.8(3) .
O31 S6 C6 103.7(3) .
O30 S6 C6 104.3(3) .
S6 O29 Ag3 170.2(4) .
S6 O30 Ag5 130.0(3) .
S6 O30 Ag4 117.8(3) .
F18 C6 F17 108.6(7) .
F18 C6 F16 106.6(7) .
F17 C6 F16 105.5(6) .
F18 C6 S6 112.8(4) .
F17 C6 S6 111.9(5) .
F16 C6 S6 111.1(5) .
C2B C1B C6B 122.0(4) .
C2B C1B O3 120.2(4) .
C6B C1B O3 117.6(4) .
C1B C2B C3B 116.9(4) .
C1B C2B C7A 120.6(4) .
C3B C2B C7A 122.5(4) .
C4B C3B C2B 123.5(5) .
C3B C4B C5B 116.3(4) .
C3B C4B C7B 123.3(5) .
C5B C4B C7B 120.4(4) .
C6B C5B C4B 122.9(5) .
C6B C5B O6 119.6(5) .
C4B C5B O6 117.4(4) .
C5B C6B C1B 118.4(5) .
C4B C7B C4C 111.8(4) .
C4B C7B C8B 114.8(4) .
C4C C7B C8B 110.7(4) .
C9B C8B C7B 112.7(5) .
C1R C9B C8B 114.9(5) .
C2R C1R C6R 120.0 .
C2R C1R C9B 117.4(4) .
C6R C1R C9B 122.6(4) .
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 C8I O5 127.5(5) .
O4 C8I O3 126.1(5) .
O5 C8I O3 106.4(5) .
O5 C7I C1I 108.6(6) .
C2I C1I C6I 120.0 .
C2I C1I C7I 119.4(5) .
C6I C1I C7I 120.6(5) .
C3I C2I C1I 120.0 .
C2I C3I C4I 120.0 .
C5I C4I C3I 120.0 .
C4I C5I C6I 120.0 .
C5I C6I C1I 120.0 .
O7 C8J O8 128.2(5) .
O7 C8J O6 125.2(5) .
O8 C8J O6 106.6(5) .
O8 C7J C1J 111.4(5) .
C2J C1J C6J 120.0 .
C2J C1J C7J 120.7(4) .
C6J C1J C7J 119.3(4) .
C3J C2J C1J 120.0 .
C2J C3J C4J 120.0 .
C3J C4J C5J 120.0 .
C6J C5J C4J 120.0 .
C5J C6J C1J 120.0 .
C2C C1C C6C 122.1(5) .
C2C C1C O10 117.0(4) .
C6C C1C O10 120.7(4) .
C1C C2C C3C 117.1(4) .
C1C C2C C7C 119.8(4) .
C3C C2C C7C 123.1(4) .
C4C C3C C2C 123.0(4) .
C3C C4C C5C 117.2(5) .
C3C C4C C7B 122.8(4) .
C5C C4C C7B 120.0(4) .
C6C C5C O9 122.0(4) .
C6C C5C C4C 122.0(5) .
O9 C5C C4C 115.7(4) .
C5C C6C C1C 118.7(5) .
C2D C7C C2C 111.8(4) .
C2D C7C C8C 115.1(4) .
C2C C7C C8C 110.4(4) .
C9C C8C C7C 112.2(4) .
C1S C9C C8C 116.1(4) .
C2S C1S C6S 120.0 .
C2S C1S C9C 122.0(3) .
C6S C1S C9C 118.0(3) .
C1S C2S C3S 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 122.8(2) .
C6K C1K P3 117.2(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 118.2(2) .
C6L C1L P3 121.5(2) .
C1L C2L C3L 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 121.9(3) .
C6M C1M P4 118.0(3) .
C1M C2M C3M 120.0 .
C4M C3M C2M 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 123.1(2) .
C6N C1N P4 116.7(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 .
O11 C1D C6D 121.7(4) .
O11 C1D C2D 116.0(4) .
C6D C1D C2D 122.3(4) .
C3D C2D C1D 117.4(4) .
C3D C2D C7C 124.2(4) .
C1D C2D C7C 118.5(4) .
C2D C3D C4D 123.0(4) .
C5D C4D C3D 116.0(4) .
C5D C4D C7D 119.4(4) .
C3D C4D C7D 124.6(4) .
C6D C5D C4D 124.0(4) .
C6D C5D O14 119.4(4) .
C4D C5D O14 116.4(4) .
C5D C6D C1D 117.4(4) .
C2A C7D C4D 111.4(4) .
C2A C7D C8D 110.8(4) .
C4D C7D C8D 115.0(4) .
C7D C8D C9D 113.4(4) .
C1T C9D C8D 111.9(4) .
C2T C1T C6T 120.0 .
C2T C1T C9D 120.2(3) .
C6T C1T C9D 119.8(3) .
C3T C2T C1T 120.0 .
C2T C3T C4T 120.0 .
C5T C4T C3T 120.0 .
C6T C5T C4T 120.0 .
C5T C6T C1T 120.0 .
O12 C8O O11 124.6(10) .
O12 C8O O13 125.6(10) .
O11 C8O O13 109.7(7) .
O13 C7O C1O 106.5(8) .
C2O C1O C6O 120.0 .
C2O C1O C7O 123.7(9) .
C6O C1O C7O 116.2(9) .
C3O C2O C1O 120.0 .
C2O C3O C4O 120.0 .
C5O C4O C3O 120.0 .
C4O C5O C6O 120.0 .
C5O C6O C1O 120.0 .
O12A C8OA O11 124.3(13) .
O12A C8OA O13 131.1(13) .
O11 C8OA O13 99.0(9) .
C1OA C7OA O13 111.4(15) .
C2OA C1OA C6OA 120.0 .
C2OA C1OA C7OA 140(2) .
C6OA C1OA C7OA 99(2) .
C3OA C2OA C1OA 120.0 .
C2OA C3OA C4OA 120.0 .
C5OA C4OA C3OA 120.0 .
C6OA C5OA C4OA 120.0 .
C5OA C6OA C1OA 120.0 .
O15 C8P O16 127.5(5) .
O15 C8P O14 126.2(5) .
O16 C8P O14 106.2(4) .
O16 C7P C1P 112.4(5) .
C2P C1P C6P 120.0 .
C2P C1P C7P 120.3(4) .
C6P C1P C7P 119.7(4) .
C1P C2P C3P 120.0 .
C4P C3P C2P 120.0 .
C5P C4P C3P 120.0 .
C4P C5P C6P 120.0 .
C5P C6P C1P 120.0 .
Cl10 C100 Cl11 111.9(5) .
C202 C201 C200 107.3(14) .
C201 C202 C203 104.4(14) .
C204 C203 C202 109.8(16) .
C203 C204 C205 128.6(18) .
Cl31 C300 Cl30 108.9(14) .
Cl40 C400 Cl41 94.6(11) .
Cl50 C500 Cl51 142.1(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O33 2.261(4) .
Ag1 P1 2.3375(14) .
Ag1 O34 2.444(4) .
Ag1 O18 2.600(5) 2_654
Ag2 O32 2.332(6) .
Ag2 P2 2.3522(14) .
Ag2 O34 2.384(4) .
Ag3 O25 2.316(5) .
Ag3 O29 2.317(5) .
Ag3 P3 2.3631(14) .
Ag4 O17 2.319(5) .
Ag4 P4 2.3538(17) .
Ag4 O27 2.407(9) .
Ag4 O30 2.419(5) .
Ag5 O30 2.062(5) .
Ag5 P4 2.358(3) .
Ag5 O17 2.484(6) .
P1 O1 1.640(3) .
P1 C1F 1.800(3) .
P1 C1E 1.800(3) .
P2 O2 1.622(3) .
P2 C1G 1.812(3) .
P2 C1H 1.814(3) .
P3 O10 1.634(4) .
P3 C1K 1.785(3) .
P3 C1L 1.811(3) .
P4 O9 1.623(4) .
P4 C1M 1.785(4) .
P4 C1N 1.814(3) .
O1 C1A 1.393(6) .
O2 C5A 1.401(6) .
O3 C8I 1.339(7) .
O3 C1B 1.407(6) .
O4 C8I 1.192(7) .
O5 C8I 1.334(7) .
O5 C7I 1.477(8) .
O6 C8J 1.369(6) .
O6 C5B 1.415(6) .
O7 C8J 1.188(7) .
O8 C8J 1.317(7) .
O8 C7J 1.473(8) .
O10 C1C 1.399(6) .
O9 C5C 1.378(6) .
O11 C8O 1.291(10) .
O11 C8OA 1.381(14) .
O11 C1D 1.390(6) .
O12 C8O 1.221(11) .
O12A C8OA 1.168(14) .
O13 C8O 1.302(10) .
O13 C8OA 1.408(14) .
O13 C7O 1.470(12) .
O13 C7OA 1.574(19) .
O14 C8P 1.345(6) .
O14 C5D 1.412(6) .
O15 C8P 1.191(7) .
O16 C8P 1.331(6) .
O16 C7P 1.454(7) .
C1A C2A 1.382(7) .
C1A C6A 1.389(7) .
C2A C3A 1.397(7) .
C2A C7D 1.523(7) .
C3A C4A 1.388(7) .
C4A C5A 1.387(7) .
C4A C7A 1.526(6) .
C5A C6A 1.380(7) .
C7A C2B 1.518(6) .
C7A C8A 1.536(7) .
C8A C9A 1.515(7) .
C9A C1Q 1.540(6) .
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 .
S1 O19 1.423(6) .
S1 O18 1.425(5) .
S1 O17 1.436(5) .
S1 C1 1.817(9) .
O18 Ag1 2.600(5) 2_644
C1 F2 1.295(8) .
C1 F1 1.311(10) .
C1 F3 1.331(9) .
S2 O21 1.388(11) .
S2 O20 1.429(5) .
S2 O22 1.458(10) .
S2 C2 1.839(13) .
C2 F4 1.235(13) .
C2 F5 1.312(13) .
C2 F6 1.327(12) .
S3 O23 1.31(3) .
S3 O20 1.411(11) .
S3 O24 1.46(2) .
S3 C3 1.828(16) .
C3 F9 1.344(17) .
C3 F8 1.350(17) .
C3 F7 1.367(17) .
S4 O26 1.332(6) .
S4 O25 1.446(5) .
S4 O27 1.452(10) .
S4 C4 1.794(9) .
C4 F12 1.282(11) .
C4 F10 1.313(12) .
C4 F11 1.354(12) .
S5 O26 1.296(9) .
S5 O28 1.39(3) .
S5 O25 1.402(8) .
S6 O29 1.420(5) .
S6 O31 1.427(5) .
S6 O30 1.436(5) .
S6 C6 1.822(7) .
C6 F18 1.290(8) .
C6 F17 1.308(8) .
C6 F16 1.321(8) .
C1B C2B 1.382(7) .
C1B C6B 1.383(7) .
C2B C3B 1.396(7) .
C3B C4B 1.383(7) .
C4B C5B 1.387(7) .
C4B C7B 1.524(7) .
C5B C6B 1.374(7) .
C7B C4C 1.526(7) .
C7B C8B 1.532(8) .
C8B C9B 1.521(8) .
C9B C1R 1.515(7) .
C1R C2R 1.3900 .
C1R C6R 1.3900 .
C2R C3R 1.3900 .
C3R C4R 1.3900 .
C4R C5R 1.3900 .
C5R C6R 1.3900 .
C7I C1I 1.489(9) .
C1I C2I 1.3900 .
C1I C6I 1.3900 .
C2I C3I 1.3900 .
C3I C4I 1.3900 .
C4I C5I 1.3900 .
C5I C6I 1.3900 .
C7J C1J 1.493(7) .
C1J C2J 1.3900 .
C1J C6J 1.3900 .
C2J C3J 1.3900 .
C3J C4J 1.3900 .
C4J C5J 1.3900 .
C5J C6J 1.3900 .
C1C C2C 1.383(7) .
C1C C6C 1.394(7) .
C2C C3C 1.393(7) .
C2C C7C 1.523(7) .
C3C C4C 1.390(7) .
C4C C5C 1.393(7) .
C5C C6C 1.374(7) .
C7C C2D 1.518(6) .
C7C C8C 1.539(7) .
C8C C9C 1.526(7) .
C9C C1S 1.516(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 1.391(7) .
C1D C2D 1.391(7) .
C2D C3D 1.390(7) .
C3D C4D 1.399(6) .
C4D C5D 1.391(7) .
C4D C7D 1.525(6) .
C5D C6D 1.372(7) .
C7D C8D 1.538(7) .
C8D C9D 1.539(7) .
C9D C1T 1.517(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 .
C7O C1O 1.499(12) .
C1O C2O 1.3900 .
C1O C6O 1.3900 .
C2O C3O 1.3900 .
C3O C4O 1.3900 .
C4O C5O 1.3900 .
C5O C6O 1.3900 .
C7OA C1OA 1.50(2) .
C1OA C2OA 1.3900 .
C1OA C6OA 1.3900 .
C2OA C3OA 1.3900 .
C3OA C4OA 1.3900 .
C4OA C5OA 1.3900 .
C5OA C6OA 1.3900 .
C7P C1P 1.484(7) .
C1P C2P 1.3900 .
C1P C6P 1.3900 .
C2P C3P 1.3900 .
C3P C4P 1.3900 .
C4P C5P 1.3900 .
C5P C6P 1.3900 .
C100 Cl10 1.710(8) .
C100 Cl11 1.750(8) .
C200 C201 1.546(15) .
C201 C202 1.520(17) .
C202 C203 1.557(17) .
C203 C204 1.419(16) .
C204 C205 1.456(14) .
C300 Cl31 1.704(18) .
C300 Cl30 1.761(18) .
Cl40 C400 1.730(15) .
C400 Cl41 1.883(17) .
Cl51 C500 1.804(17) .
C500 Cl50 1.783(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O32 H32A O26 0.84(2) 2.38(6) 3.139(12) 150(10) 2_654
O32 H32B O21 0.84(2) 2.22(8) 2.811(13) 127(9) .
O33 H33A O22 0.84(2) 2.28(8) 2.746(11) 115(7) .
O33 H33B O19 0.84(2) 1.92(3) 2.710(7) 157(8) 2_654
O34 H34A O26 0.83(2) 1.96(3) 2.754(7) 161(8) 2_654
O34 H34B O31 0.83(2) 2.04(4) 2.812(6) 153(7) 2_654
