#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:28:15 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127433.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_4127433
loop_
_publ_author_name
'Alhilaly, Mohammad J.'
'Huang, Ren-Wu'
'Naphade, Rounak'
'Alamer, Badriah'
'Hedhili, Mohamed Nejib'
'Emwas, Abdul-Hamid'
'Maity, Partha'
'Yin, Jun'
'Shkurenko, Aleksander'
'Mohammed, Omar F.'
'Eddaoudi, Mohamed'
'Bakr, Osman M.'
_publ_section_title
;
 Assembly of Atomically Precise Silver Nanoclusters into Nanocluster-Based
 Frameworks.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9585
_journal_page_last               9592
_journal_paper_doi               10.1021/jacs.9b02486
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C69.33 H102 Ag15 Cl F17 N6.33 O14.33 S8, 4.3(C3 H7 N O), 1(H2 O)'
_chemical_formula_sum            'C82.24 H134.13 Ag15 Cl F17 N10.64 O19.64 S8'
_chemical_formula_weight         3819.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2018/3
_cell_angle_alpha                96.761(4)
_cell_angle_beta                 101.558(4)
_cell_angle_gamma                98.432(4)
_cell_formula_units_Z            2
_cell_length_a                   15.009(2)
_cell_length_b                   19.593(3)
_cell_length_c                   22.379(3)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      38.48
_cell_measurement_theta_min      2.83
_cell_volume                     6304.0(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            306927
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.906
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.0317
_exptl_absorpt_correction_T_min  0.0317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.3192.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       prism
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.236
_refine_diff_density_min         -3.008
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         26478
_refine_ls_number_restraints     842
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0616P)²+91.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24381
_reflns_number_total             26478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02486_si_002.cif
_cod_data_source_block           Ag15_1D
_cod_original_cell_volume        6304(2)
_cod_database_code               4127433
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.885
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.00898(11) 0.24508(9) 0.75749(8) 0.0263(3) Uani 1 1 d . . . . .
Ag1 Ag -0.05054(5) 0.14074(3) 0.64549(3) 0.04249(17) Uani 1 1 d . . . . .
Ag2 Ag 0.13889(4) 0.14958(3) 0.72352(3) 0.03650(14) Uani 1 1 d . . . . .
Ag3 Ag 0.15942(4) 0.32189(3) 0.71390(3) 0.03231(13) Uani 1 1 d . . . . .
Ag4 Ag -0.03522(4) 0.31010(3) 0.64409(3) 0.03787(15) Uani 1 1 d . . . . .
Ag5A Ag -0.07282(11) 0.12653(14) 0.83314(8) 0.0448(4) Uani 0.630(4) 1 d . . P A
1
Ag5B Ag -0.0742(2) 0.0961(2) 0.83481(17) 0.0448(4) Uani 0.370(4) 1 d . . P A 2
Ag6 Ag 0.08520(4) 0.26377(3) 0.88346(3) 0.03282(14) Uani 1 1 d . . . . .
Ag7 Ag -0.03609(4) 0.37267(3) 0.84300(3) 0.03968(16) Uani 1 1 d . . . . .
Ag8 Ag -0.17554(4) 0.24742(3) 0.76493(3) 0.03796(15) Uani 1 1 d . . . . .
Ag9 Ag -0.15380(5) 0.03431(4) 0.70413(4) 0.0524(2) Uani 1 1 d . . . . .
Ag10 Ag 0.09358(6) 0.03797(3) 0.80853(3) 0.0497(2) Uani 1 1 d . . . . .
Ag11 Ag 0.23472(4) 0.18550(3) 0.85782(3) 0.03618(14) Uani 1 1 d . . . . .
Ag12 Ag 0.26559(4) 0.34562(3) 0.85388(4) 0.04127(16) Uani 1 1 d . . . . .
Ag13 Ag 0.16535(5) 0.45632(3) 0.80031(3) 0.04154(16) Uani 1 1 d . . . . .
Ag14 Ag -0.09247(5) 0.44487(4) 0.69161(4) 0.0509(2) Uani 1 1 d . . . . .
Ag15 Ag -0.23434(4) 0.30133(3) 0.65029(3) 0.03336(14) Uani 1 1 d . . . . .
S1 S 0.01454(13) 0.04917(9) 0.69940(9) 0.0310(4) Uani 1 1 d . . . . .
C11T C 0.0353(5) -0.0189(4) 0.6398(4) 0.042(2) Uani 1 1 d D . . . .
C12T C -0.0171(9) -0.0094(6) 0.5764(4) 0.060(3) Uani 1 1 d D . . . .
H12A H 0.004776 0.037365 0.567971 0.090 Uiso 1 1 calc R U . . .
H12B H -0.083320 -0.014847 0.575691 0.090 Uiso 1 1 calc R U . . .
H12C H -0.006559 -0.044550 0.544901 0.090 Uiso 1 1 calc R U . . .
C13T C -0.0008(8) -0.0893(4) 0.6557(4) 0.050(2) Uani 1 1 d D . . . .
H13A H -0.068421 -0.096426 0.647970 0.075 Uiso 1 1 calc R U . . .
H13B H 0.024424 -0.090815 0.699396 0.075 Uiso 1 1 calc R U . . .
H13C H 0.018063 -0.126276 0.630150 0.075 Uiso 1 1 calc R U . . .
C14T C 0.1388(6) -0.0092(6) 0.6442(6) 0.062(3) Uani 1 1 d D . . . .
H14A H 0.161215 0.038170 0.637351 0.094 Uiso 1 1 calc R U . . .
H14B H 0.151986 -0.043188 0.612770 0.094 Uiso 1 1 calc R U . . .
H14C H 0.170094 -0.016346 0.685236 0.094 Uiso 1 1 calc R U . . .
S2 S 0.26028(12) 0.24840(10) 0.76947(10) 0.0312(4) Uani 1 1 d . . . . .
C21T C 0.3714(5) 0.2420(4) 0.7467(4) 0.045(2) Uani 1 1 d D . . . .
C22T C 0.3619(6) 0.1724(5) 0.7061(5) 0.054(3) Uani 1 1 d D . . . .
H22A H 0.314335 0.169926 0.668428 0.081 Uiso 1 1 calc R U . . .
H22B H 0.344144 0.134369 0.728456 0.081 Uiso 1 1 calc R U . . .
H22C H 0.421013 0.168007 0.695089 0.081 Uiso 1 1 calc R U . . .
C23T C 0.4453(6) 0.2479(6) 0.8054(5) 0.055(3) Uani 1 1 d D . . . .
H23A H 0.454460 0.294768 0.829011 0.083 Uiso 1 1 calc R U . . .
H23B H 0.503418 0.239653 0.794649 0.083 Uiso 1 1 calc R U . . .
H23C H 0.425803 0.213108 0.830393 0.083 Uiso 1 1 calc R U . . .
C24T C 0.3919(7) 0.3026(6) 0.7120(6) 0.058(3) Uani 1 1 d D . . . .
H24A H 0.399433 0.346813 0.739569 0.088 Uiso 1 1 calc R U . . .
H24B H 0.340605 0.300287 0.676566 0.088 Uiso 1 1 calc R U . . .
H24C H 0.448882 0.299805 0.697516 0.088 Uiso 1 1 calc R U . . .
S3 S 0.06945(14) 0.41853(10) 0.69173(10) 0.0353(4) Uani 1 1 d . . . . .
C31T C 0.1161(6) 0.4645(4) 0.6331(4) 0.046(2) Uani 1 1 d D . . . .
C32T C 0.2186(6) 0.4619(7) 0.6450(6) 0.065(3) Uani 1 1 d D . . . .
H32A H 0.247908 0.482811 0.687694 0.098 Uiso 1 1 calc R U . . .
H32B H 0.246703 0.488052 0.616721 0.098 Uiso 1 1 calc R U . . .
H32C H 0.227371 0.413266 0.638254 0.098 Uiso 1 1 calc R U . . .
C33T C 0.0973(12) 0.5385(5) 0.6433(6) 0.079(4) Uani 1 1 d D . . . .
H33A H 0.128792 0.560948 0.685207 0.119 Uiso 1 1 calc R U . . .
H33B H 0.030674 0.537381 0.637975 0.119 Uiso 1 1 calc R U . . .
H33C H 0.120332 0.564915 0.613317 0.119 Uiso 1 1 calc R U . . .
C34T C 0.0645(8) 0.4292(6) 0.5695(4) 0.061(3) Uani 1 1 d D . . . .
H34A H 0.072842 0.380380 0.563852 0.091 Uiso 1 1 calc R U . . .
H34B H 0.088520 0.453192 0.538417 0.091 Uiso 1 1 calc R U . . .
H34C H -0.001378 0.431175 0.564736 0.091 Uiso 1 1 calc R U . . .
S4 S -0.15412(13) 0.21131(10) 0.59794(9) 0.0319(4) Uani 1 1 d . . . . .
C41T C -0.1679(6) 0.2081(4) 0.5124(4) 0.044(2) Uani 1 1 d D . . . .
C42T C -0.1950(12) 0.2765(6) 0.4960(6) 0.082(4) Uani 1 1 d D . . . .
H42A H -0.142971 0.314771 0.513381 0.123 Uiso 1 1 calc R U . . .
H42B H -0.248266 0.285083 0.513077 0.123 Uiso 1 1 calc R U . . .
H42C H -0.211127 0.273789 0.451040 0.123 Uiso 1 1 calc R U . . .
C43T C -0.2402(10) 0.1455(8) 0.4821(6) 0.091(5) Uani 1 1 d D . . . .
H43A H -0.223625 0.104025 0.499083 0.136 Uiso 1 1 calc R U . . .
H43B H -0.243882 0.138569 0.437515 0.136 Uiso 1 1 calc R U . . .
H43C H -0.300225 0.153025 0.489935 0.136 Uiso 1 1 calc R U . . .
C44T C -0.0770(8) 0.1986(8) 0.4950(6) 0.077(4) Uani 1 1 d D . . . .
H44A H -0.026882 0.233991 0.520909 0.115 Uiso 1 1 calc R U . . .
H44B H -0.081118 0.203661 0.451528 0.115 Uiso 1 1 calc R U . . .
H44C H -0.064405 0.151976 0.501373 0.115 Uiso 1 1 calc R U . . .
S5 S -0.21362(15) 0.12548(11) 0.76529(11) 0.0389(5) Uani 1 1 d . . . . .
C51T C -0.3137(6) 0.1009(5) 0.8011(5) 0.054(3) Uani 1 1 d D . . . .
C52T C -0.3993(8) 0.1079(10) 0.7548(8) 0.076(5) Uani 0.801(19) 1 d D . P B 1
H52A H -0.393950 0.155881 0.745712 0.114 Uiso 0.801(19) 1 calc R U P B 1
H52B H -0.453852 0.096901 0.772098 0.114 Uiso 0.801(19) 1 calc R U P B 1
H52C H -0.405543 0.075562 0.716758 0.114 Uiso 0.801(19) 1 calc R U P B 1
C53T C -0.3135(12) 0.0268(7) 0.8144(11) 0.084(6) Uani 0.801(19) 1 d D . P B 1
H53A H -0.254120 0.024129 0.841021 0.126 Uiso 0.801(19) 1 calc R U P B 1
H53B H -0.322793 -0.004909 0.775519 0.126 Uiso 0.801(19) 1 calc R U P B 1
H53C H -0.363471 0.013247 0.835190 0.126 Uiso 0.801(19) 1 calc R U P B 1
C54T C -0.3021(12) 0.1544(9) 0.8587(7) 0.077(5) Uani 0.801(19) 1 d D . P B 1
H54A H -0.246178 0.150887 0.888642 0.115 Uiso 0.801(19) 1 calc R U P B 1
H54B H -0.355933 0.145194 0.876987 0.115 Uiso 0.801(19) 1 calc R U P B 1
H54C H -0.296714 0.201414 0.847424 0.115 Uiso 0.801(19) 1 calc R U P B 1
C55T C -0.279(3) 0.079(3) 0.8634(13) 0.051(13) Uani 0.199(19) 1 d D U P B 2
H55A H -0.247603 0.039144 0.857822 0.077 Uiso 0.199(19) 1 calc R U P B 2
H55B H -0.331336 0.066121 0.882293 0.077 Uiso 0.199(19) 1 calc R U P B 2
H55C H -0.235573 0.118175 0.890386 0.077 Uiso 0.199(19) 1 calc R U P B 2
C56T C -0.373(4) 0.157(3) 0.805(3) 0.073(18) Uani 0.199(19) 1 d D U P B 2
H56A H -0.406864 0.159830 0.762919 0.110 Uiso 0.199(19) 1 calc R U P B 2
H56B H -0.334133 0.201719 0.822973 0.110 Uiso 0.199(19) 1 calc R U P B 2
H56C H -0.417614 0.144489 0.830028 0.110 Uiso 0.199(19) 1 calc R U P B 2
C57T C -0.357(4) 0.0315(17) 0.760(2) 0.059(15) Uani 0.199(19) 1 d D U P B 2
H57A H -0.420361 0.033585 0.739040 0.070 Uiso 0.199(19) 1 d R U P B 2
H57B H -0.320621 0.021945 0.729240 0.070 Uiso 0.199(19) 1 d R U P B 2
H57C H -0.358241 -0.005785 0.785600 0.070 Uiso 0.199(19) 1 d R U P B 2
S6 S 0.08737(12) 0.13821(9) 0.88724(8) 0.0270(3) Uani 1 1 d . . . . .
C61T C 0.1053(5) 0.1201(4) 0.9689(4) 0.0390(19) Uani 1 1 d D . . . .
C62T C 0.0115(7) 0.1016(6) 0.9839(5) 0.056(3) Uani 1 1 d D . . . .
H62A H -0.019980 0.142008 0.982500 0.084 Uiso 1 1 calc R U . . .
H62B H 0.019315 0.088378 1.025284 0.084 Uiso 1 1 calc R U . . .
H62C H -0.025610 0.062386 0.953600 0.084 Uiso 1 1 calc R U . . .
C63T C 0.1567(8) 0.0593(5) 0.9739(5) 0.055(3) Uani 1 1 d D . . . .
H63A H 0.216966 0.071672 0.963646 0.082 Uiso 1 1 calc R U . . .
H63B H 0.120785 0.018417 0.945124 0.082 Uiso 1 1 calc R U . . .
H63C H 0.165739 0.048529 1.016126 0.082 Uiso 1 1 calc R U . . .
C64T C 0.1622(10) 0.1862(5) 1.0089(5) 0.071(4) Uani 1 1 d D . . . .
H64A H 0.222203 0.195889 0.997704 0.107 Uiso 1 1 calc R U . . .
H64B H 0.171757 0.180011 1.052412 0.107 Uiso 1 1 calc R U . . .
H64C H 0.129534 0.225431 1.002417 0.107 Uiso 1 1 calc R U . . .
S7 S 0.13192(13) 0.39042(9) 0.88465(9) 0.0301(4) Uani 1 1 d . . . . .
C71T C 0.1674(5) 0.4444(4) 0.9625(4) 0.041(2) Uani 1 1 d D . . . .
C72T C 0.1743(13) 0.3948(6) 1.0092(5) 0.089(5) Uani 1 1 d D . . . .
H72A H 0.214664 0.361952 0.999618 0.134 Uiso 1 1 calc R U . . .
H72B H 0.112700 0.368895 1.007782 0.134 Uiso 1 1 calc R U . . .
H72C H 0.200096 0.421276 1.050563 0.134 Uiso 1 1 calc R U . . .
C73T C 0.2602(7) 0.4897(6) 0.9669(6) 0.074(4) Uani 1 1 d D . . . .
H73A H 0.251833 0.527123 0.941956 0.112 Uiso 1 1 calc R U . . .
H73B H 0.301607 0.461110 0.951501 0.112 Uiso 1 1 calc R U . . .
H73C H 0.287119 0.510047 1.010016 0.112 Uiso 1 1 calc R U . . .
C74T C 0.0955(8) 0.4900(7) 0.9670(6) 0.078(4) Uani 1 1 d D . . . .
H74A H 0.088611 0.516174 0.932161 0.116 Uiso 1 1 calc R U . . .
H74B H 0.114894 0.522737 1.005776 0.116 Uiso 1 1 calc R U . . .
H74C H 0.036257 0.460733 0.966179 0.116 Uiso 1 1 calc R U . . .
S8 S -0.16928(13) 0.37099(10) 0.75792(9) 0.0335(4) Uani 1 1 d . . . . .
C81T C -0.2641(6) 0.4066(5) 0.7871(4) 0.051(3) Uani 1 1 d D . . . .
C82T C -0.3296(8) 0.4237(7) 0.7325(5) 0.080(5) Uani 1 1 d D . . . .
H82A H -0.356492 0.380994 0.703125 0.120 Uiso 1 1 calc R U . . .
H82B H -0.295826 0.457304 0.712174 0.120 Uiso 1 1 calc R U . . .
H82C H -0.379059 0.444050 0.746640 0.120 Uiso 1 1 calc R U . . .
C83T C -0.3147(8) 0.3507(7) 0.8162(7) 0.086(5) Uani 1 1 d D . . . .
H83A H -0.274758 0.344602 0.854894 0.129 Uiso 1 1 calc R U . . .
H83B H -0.330294 0.306455 0.787772 0.129 Uiso 1 1 calc R U . . .
H83C H -0.371384 0.364946 0.824588 0.129 Uiso 1 1 calc R U . . .
C84T C -0.2196(8) 0.4694(6) 0.8354(6) 0.073(4) Uani 1 1 d D U . . .
H84A H -0.173219 0.455945 0.867172 0.109 Uiso 1 1 calc R U . . .
H84B H -0.266880 0.487057 0.854300 0.109 Uiso 1 1 calc R U . . .
H84C H -0.189775 0.506028 0.815947 0.109 Uiso 1 1 calc R U . . .
N1A N -0.2563(5) -0.0331(4) 0.6214(4) 0.049(2) Uani 1 1 d . . . . .
C1A C -0.2963(7) -0.0056(6) 0.5738(6) 0.060(3) Uani 1 1 d . . . . .
H1A H -0.278731 0.042886 0.573226 0.071 Uiso 1 1 calc R U . . .
C2A C -0.3624(7) -0.0447(5) 0.5250(5) 0.052(2) Uani 1 1 d . . . . .
H2A H -0.387732 -0.023485 0.490924 0.062 Uiso 1 1 calc R U . . .
C3A C -0.3915(6) -0.1143(5) 0.5258(4) 0.040(2) Uani 1 1 d . . . . .
C4A C -0.3489(6) -0.1432(5) 0.5747(5) 0.044(2) Uani 1 1 d . . . C 1
H4A H -0.365331 -0.191532 0.576494 0.053 Uiso 1 1 calc R U . C 1
C5A C -0.2819(7) -0.1010(6) 0.6211(5) 0.053(3) Uani 1 1 d . . . . .
H5A H -0.252821 -0.121555 0.654517 0.064 Uiso 1 1 calc R U . C 1
C6A C -0.5562(6) -0.2682(5) 0.4256(5) 0.050(2) Uani 1 1 d . . . . .
H6A H -0.565093 -0.317720 0.421325 0.060 Uiso 1 1 calc R U . . .
C7A C -0.4814(6) -0.2303(5) 0.4697(5) 0.050(2) Uani 1 1 d . . . . .
H7A H -0.440388 -0.253458 0.494657 0.060 Uiso 1 1 calc R U . . .
C8A C -0.4675(5) -0.1574(5) 0.4767(4) 0.041(2) Uani 1 1 d . . . . .
C9A C -0.5282(6) -0.1272(5) 0.4362(5) 0.047(2) Uani 1 1 d . . . . .
H9A H -0.519642 -0.077993 0.437485 0.057 Uiso 1 1 calc R U . . .
C10A C -0.6009(7) -0.1703(5) 0.3942(5) 0.049(2) Uani 1 1 d . . . . .
H10A H -0.642537 -0.149159 0.367501 0.059 Uiso 1 1 calc R U . . .
N2A N -0.6158(5) -0.2395(4) 0.3892(4) 0.0420(17) Uani 1 1 d . . . . .
N1B N 0.1600(6) 0.5751(4) 0.8185(4) 0.0430(17) Uani 1 1 d . . . . .
C1B C 0.2344(7) 0.6241(5) 0.8267(5) 0.045(2) Uani 1 1 d . . . . .
H1B H 0.292734 0.609682 0.830636 0.053 Uiso 1 1 calc R U . . .
C2B C 0.2323(7) 0.6943(5) 0.8298(4) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.287722 0.727423 0.837078 0.050 Uiso 1 1 calc R U . . .
C3B C 0.1464(7) 0.7157(4) 0.8220(4) 0.0391(19) Uani 1 1 d . . . . .
C4B C 0.0695(7) 0.6652(4) 0.8133(5) 0.044(2) Uani 1 1 d . . . . .
H4B H 0.009917 0.677634 0.808138 0.053 Uiso 1 1 calc R U . . .
C5B C 0.0794(7) 0.5956(5) 0.8120(5) 0.048(2) Uani 1 1 d . . . . .
H5B H 0.025460 0.561193 0.806078 0.057 Uiso 1 1 calc R U . . .
C6B C 0.0669(6) 0.8886(4) 0.8468(4) 0.0389(18) Uani 1 1 d . . . . .
H6B H 0.020672 0.907201 0.863641 0.047 Uiso 1 1 calc R U . . .
C7B C 0.0716(6) 0.8188(4) 0.8477(4) 0.0370(18) Uani 1 1 d . . . . .
H7B H 0.028990 0.790297 0.864521 0.044 Uiso 1 1 calc R U . . .
C8B C 0.1399(6) 0.7907(4) 0.8236(4) 0.0359(17) Uani 1 1 d . . . . .
C9B C 0.1997(7) 0.8358(4) 0.8010(5) 0.044(2) Uani 1 1 d . . . . .
H9B H 0.247534 0.819336 0.784449 0.052 Uiso 1 1 calc R U . . .
C10B C 0.1899(7) 0.9049(5) 0.8023(5) 0.047(2) Uani 1 1 d . . . . .
H10B H 0.232763 0.935225 0.787146 0.056 Uiso 1 1 calc R U . . .
N2B N 0.1239(6) 0.9310(3) 0.8235(3) 0.0391(16) Uani 1 1 d . . . . .
O1F1 O 0.1100(5) 0.1638(4) 0.6073(4) 0.0591(19) Uani 1 1 d D . . . .
O2F1 O 0.1570(9) 0.2770(4) 0.6066(4) 0.089(3) Uani 1 1 d D . . . .
C1F1 C 0.1478(8) 0.2140(4) 0.5882(5) 0.056(3) Uani 1 1 d D . . . .
C2F1 C 0.1897(6) 0.1962(4) 0.5331(4) 0.055(2) Uani 1 1 d D . . . .
F1F1 F 0.2254(15) 0.1376(8) 0.5369(9) 0.094(5) Uani 0.69(4) 1 d D U P D 1
F2F1 F 0.2578(10) 0.2451(7) 0.5275(7) 0.076(4) Uani 0.69(4) 1 d D U P D 1
F3F1 F 0.1316(7) 0.1848(10) 0.4791(4) 0.078(5) Uani 0.69(4) 1 d D U P D 1
F4F1 F 0.182(2) 0.1289(6) 0.5129(14) 0.060(8) Uani 0.31(4) 1 d D U P D 2
F5F1 F 0.2777(10) 0.2243(16) 0.5428(14) 0.065(8) Uani 0.31(4) 1 d D U P D 2
F6F1 F 0.145(2) 0.222(2) 0.4860(13) 0.101(12) Uani 0.31(4) 1 d D U P D 2
O1F2 O 0.3008(5) 0.0570(4) 0.8141(3) 0.0559(18) Uani 1 1 d D . . . .
O2F2 O 0.3478(5) 0.1288(3) 0.9035(3) 0.0539(18) Uani 1 1 d D . . . .
C1F2 C 0.3475(6) 0.0766(4) 0.8665(4) 0.045(2) Uani 1 1 d D . . . .
C2F2 C 0.4177(7) 0.0311(5) 0.8912(5) 0.069(3) Uani 1 1 d D . . . .
F1F2 F 0.4379(12) -0.0124(8) 0.8483(5) 0.121(6) Uani 0.82(2) 1 d D U P E 1
F2F2 F 0.3874(9) -0.0050(7) 0.9315(6) 0.099(5) Uani 0.82(2) 1 d D U P E 1
F3F2 F 0.4990(6) 0.0693(6) 0.9211(7) 0.106(5) Uani 0.82(2) 1 d D U P E 1
F4F2 F 0.384(3) -0.0354(9) 0.867(2) 0.073(14) Uani 0.18(2) 1 d D U P E 2
F5F2 F 0.437(4) 0.033(3) 0.9519(6) 0.096(18) Uani 0.18(2) 1 d D U P E 2
F6F2 F 0.498(2) 0.045(3) 0.875(3) 0.11(2) Uani 0.18(2) 1 d D U P E 2
O1F3 O 0.4007(13) 0.4269(8) 0.8719(9) 0.039(3) Uani 0.50(3) 1 d D U P F 3
O2F3 O 0.3298(4) 0.4924(4) 0.8046(4) 0.0539(16) Uani 1 1 d D . . . .
O3F3 O 0.4041(15) 0.4194(8) 0.8506(10) 0.042(4) Uani 0.50(3) 1 d D U P F 1
C1F3 C 0.3943(8) 0.4751(6) 0.8411(5) 0.037(2) Uani 0.50(3) 1 d D U P F 3
C2F3 C 0.4898(9) 0.5228(7) 0.8520(10) 0.045(5) Uani 0.50(3) 1 d D . P F 3
F1F3 F 0.5226(15) 0.5228(12) 0.8010(12) 0.117(10) Uani 0.50(3) 1 d D U P F 3
F2F3 F 0.5584(12) 0.5106(11) 0.8948(13) 0.105(8) Uani 0.50(3) 1 d D U P F 3
F3F3 F 0.4844(16) 0.5890(8) 0.8686(14) 0.103(8) Uani 0.50(3) 1 d D U P F 3
C3F3 C 0.3992(8) 0.4710(7) 0.8257(6) 0.037(2) Uani 0.50(3) 1 d D U P F 1
C4F3 C 0.4829(10) 0.5199(8) 0.8159(11) 0.061(7) Uani 0.50(3) 1 d D . P F 1
F4F3 F 0.4918(15) 0.5105(12) 0.7579(12) 0.106(8) Uani 0.50(3) 1 d D . P F 1
F5F3 F 0.5582(9) 0.5060(8) 0.8507(12) 0.074(7) Uani 0.50(3) 1 d D . P F 1
F6F3 F 0.4826(13) 0.5868(7) 0.8308(12) 0.074(6) Uani 0.50(3) 1 d D . P F 1
O1F4 O -0.1597(6) 0.4675(6) 0.5956(6) 0.103(4) Uani 1 1 d . . . . .
O2F4 O -0.2830(5) 0.3875(4) 0.5882(4) 0.0582(19) Uani 1 1 d . . . . .
C1F4 C -0.2357(8) 0.4333(6) 0.5721(5) 0.057(3) Uani 1 1 d D . . . .
C2F4 C -0.2783(13) 0.4509(9) 0.5090(7) 0.096(5) Uani 1 1 d D . . . .
F1F4 F -0.2702(9) 0.5205(5) 0.5087(5) 0.121(4) Uani 1 1 d . . . . .
F2F4 F -0.2290(12) 0.4262(7) 0.4670(6) 0.158(6) Uani 1 1 d . . . . .
F3F4 F -0.3630(9) 0.4242(8) 0.4860(6) 0.153(6) Uani 1 1 d . . . . .
O1F5 O -0.1481(9) -0.0679(7) 0.7509(5) 0.057(3) Uani 0.6667 1 d D . P A 1
O2F5 O -0.1063(9) -0.0217(8) 0.8515(7) 0.054(3) Uani 0.6667 1 d D U P A 1
C1F5 C -0.1489(14) -0.0645(8) 0.8059(5) 0.045(3) Uani 0.6667 1 d D . P A 1
C2F5 C -0.2068(9) -0.1305(6) 0.8182(5) 0.068(5) Uani 0.6667 1 d D . P A 1
F1F5 F -0.2698(11) -0.1636(9) 0.7696(5) 0.154(8) Uani 0.6667 1 d D U P A 1
F2F5 F -0.2512(10) -0.1156(7) 0.8623(6) 0.101(4) Uani 0.6667 1 d D . P A 1
F3F5 F -0.1554(10) -0.1761(7) 0.8375(7) 0.110(5) Uani 0.6667 1 d D . P A 1
O1F6 O -0.0597(17) 0.2552(9) 0.9232(11) 0.073(6) Uani 0.747(18) 1 d D . P A 1
O2F6 O -0.1106(5) 0.3547(4) 0.9266(4) 0.0601(19) Uani 1 1 d D . . . .
O3F6 O -0.046(6) 0.258(4) 0.944(3) 0.071(17) Uani 0.253(18) 1 d D . P A 2
C1F6 C -0.0962(8) 0.3005(6) 0.9461(5) 0.0458(19) Uani 0.747(18) 1 d D . P A 1
C2F6 C -0.1272(8) 0.2898(7) 1.0063(5) 0.055(4) Uani 0.747(18) 1 d D . P A 1
F1F6 F -0.0550(9) 0.3094(9) 1.0536(5) 0.133(7) Uani 0.747(18) 1 d D U P A 1
F2F6 F -0.1631(12) 0.2246(7) 1.0095(10) 0.100(6) Uani 0.747(18) 1 d D U P A 1
F3F6 F -0.1898(10) 0.3283(9) 1.0178(8) 0.096(5) Uani 0.747(18) 1 d D U P A 1
C3F6 C -0.097(2) 0.3020(19) 0.9476(15) 0.0458(19) Uani 0.253(18) 1 d D . P A 2
C4F6 C -0.1602(17) 0.2850(16) 0.9920(13) 0.049(10) Uani 0.253(18) 1 d D . P A 2
F4F6 F -0.2493(16) 0.2644(18) 0.9667(15) 0.094(12) Uani 0.253(18) 1 d D U P A 2
F5F6 F -0.154(3) 0.3390(18) 1.0353(18) 0.072(11) Uani 0.253(18) 1 d D U P A 2
F6F6 F -0.131(3) 0.235(2) 1.022(2) 0.064(11) Uani 0.253(18) 1 d D U P A 2
O1D1 O 0.3477(5) 0.2986(5) 0.9473(4) 0.071(2) Uani 1 1 d D U . . .
N1D1 N 0.5023(6) 0.3270(6) 0.9830(7) 0.096(4) Uani 1 1 d D U . . .
C1D1 C 0.4249(6) 0.2834(7) 0.9584(9) 0.080(5) Uani 0.764(17) 1 d D U P G 1
H1D1 H 0.429280 0.235675 0.948322 0.097 Uiso 0.764(17) 1 calc R U P G 1
C2D1 C 0.4994(15) 0.4007(7) 0.9991(14) 0.125(9) Uani 0.764(17) 1 d D U P G 1
H2DA H 0.550322 0.421306 1.034273 0.188 Uiso 0.764(17) 1 calc R U P G 1
H2DB H 0.440439 0.405618 1.010182 0.188 Uiso 0.764(17) 1 calc R U P G 1
H2DC H 0.505413 0.424759 0.963765 0.188 Uiso 0.764(17) 1 calc R U P G 1
C3D1 C 0.5927(8) 0.3099(13) 0.9890(14) 0.124(8) Uani 0.764(17) 1 d D U P G 1
H3DA H 0.628126 0.326199 1.031393 0.186 Uiso 0.764(17) 1 calc R U P G 1
H3DB H 0.624074 0.332684 0.960316 0.186 Uiso 0.764(17) 1 calc R U P G 1
H3DC H 0.587898 0.259235 0.979539 0.186 Uiso 0.764(17) 1 calc R U P G 1
C4D1 C 0.4196(9) 0.3416(10) 0.964(3) 0.085(9) Uani 0.236(17) 1 d D U P G 2
H4D1 H 0.414971 0.389332 0.963738 0.102 Uiso 0.236(17) 1 calc R U P G 2
C5D1 C 0.519(3) 0.2565(12) 0.985(4) 0.117(14) Uani 0.236(17) 1 d D U P G 2
H5DA H 0.576757 0.251734 0.972686 0.176 Uiso 0.236(17) 1 calc R U P G 2
H5DB H 0.467724 0.223920 0.956811 0.176 Uiso 0.236(17) 1 calc R U P G 2
H5DC H 0.522657 0.245987 1.027172 0.176 Uiso 0.236(17) 1 calc R U P G 2
C6D1 C 0.5879(16) 0.375(2) 0.994(4) 0.111(13) Uani 0.236(17) 1 d D U P G 2
H6DA H 0.627219 0.369702 1.033253 0.167 Uiso 0.236(17) 1 calc R U P G 2
H6DB H 0.575616 0.422768 0.995899 0.167 Uiso 0.236(17) 1 calc R U P G 2
H6DC H 0.619408 0.364932 0.960455 0.167 Uiso 0.236(17) 1 calc R U P G 2
O1D2 O -0.1189(9) 0.5626(6) 0.7357(8) 0.086(4) Uani 0.75 1 d . . P H 1
C1D2 C -0.1928(13) 0.5808(9) 0.7244(9) 0.070(4) Uani 0.75 1 d . . P H 1
H1D2 H -0.229358 0.562345 0.684406 0.085 Uiso 0.75 1 calc R U P H 1
N1D2 N -0.2332(13) 0.6238(9) 0.7597(8) 0.083(4) Uani 0.75 1 d . . P H 1
C2D2 C -0.187(2) 0.6501(9) 0.8234(11) 0.100(7) Uani 0.75 1 d . . P H 1
H2DD H -0.233569 0.653399 0.848342 0.151 Uiso 0.75 1 calc R U P H 1
H2DE H -0.150467 0.696399 0.825876 0.151 Uiso 0.75 1 calc R U P H 1
H2DF H -0.146690 0.618178 0.838902 0.151 Uiso 0.75 1 calc R U P H 1
C3D2 C -0.3217(17) 0.6398(13) 0.7354(14) 0.097(7) Uani 0.75 1 d . . P H 1
H3DD H -0.316376 0.690390 0.736188 0.117 Uiso 0.75 1 d R U P H 1
H3DE H -0.344196 0.616190 0.692708 0.117 Uiso 0.75 1 d R U P H 1
H3DF H -0.365246 0.624070 0.760278 0.117 Uiso 0.75 1 d R U P H 1
O1D3 O -0.099(3) 0.569(2) 0.696(2) 0.086(4) Uani 0.25 1 d D . P H 2
C1D3 C -0.153(3) 0.5912(18) 0.658(2) 0.078(11) Uani 0.25 1 d D . P H 2
H1D3 H -0.214780 0.567172 0.643580 0.094 Uiso 0.25 1 calc R U P H 2
N1D3 N -0.126(3) 0.6481(15) 0.6355(17) 0.082(11) Uani 0.25 1 d D . P H 2
C2D3 C -0.032(3) 0.684(3) 0.651(3) 0.083(15) Uani 0.25 1 d D . P H 2
H2DG H -0.011031 0.691148 0.613267 0.124 Uiso 0.25 1 calc R U P H 2
H2DH H 0.006975 0.656606 0.674955 0.124 Uiso 0.25 1 calc R U P H 2
H2DI H -0.028530 0.729774 0.675877 0.124 Uiso 0.25 1 calc R U P H 2
C3D3 C -0.198(4) 0.672(4) 0.594(3) 0.12(3) Uani 0.25 1 d D . P H 2
H3DG H -0.171289 0.714607 0.580481 0.139 Uiso 0.125 1 calc R U P H 2
H3DH H -0.224463 0.635864 0.558656 0.139 Uiso 0.125 1 calc R U P H 2
H3DI H -0.245968 0.682292 0.616096 0.139 Uiso 0.125 1 calc R U P H 2
H3DJ H -0.256524 0.640568 0.589674 0.139 Uiso 0.125 1 calc R U P H 2
H3DK H -0.203350 0.719311 0.611499 0.139 Uiso 0.125 1 calc R U P H 2
H3DL H -0.181846 0.672884 0.554060 0.139 Uiso 0.125 1 calc R U P H 2
O1D4 O -0.312(4) 0.751(3) 0.691(2) 0.14(2) Uani 0.25 1 d D U P I 2
C1D4 C -0.253(3) 0.749(2) 0.738(2) 0.095(14) Uani 0.25 1 d D U P I 2
H1D4 H -0.199615 0.784775 0.748325 0.114 Uiso 0.25 1 calc R U P I 2
N1D4 N -0.259(2) 0.7003(16) 0.7732(14) 0.075(10) Uani 0.25 1 d D U P I 2
C2D4 C -0.189(3) 0.701(3) 0.828(2) 0.083(14) Uani 0.25 1 d D U P I 2
H2DJ H -0.217964 0.686080 0.860578 0.124 Uiso 0.25 1 calc R U P I 2
H2DK H -0.153637 0.748523 0.841264 0.124 Uiso 0.25 1 calc R U P I 2
H2DL H -0.147248 0.669247 0.818319 0.124 Uiso 0.25 1 calc R U P I 2
C3D4 C -0.337(4) 0.644(3) 0.760(3) 0.11(2) Uani 0.25 1 d D U P I 2
H3DM H -0.352843 0.631185 0.797987 0.159 Uiso 0.25 1 d R U P I 2
H3DN H -0.318093 0.603685 0.737927 0.159 Uiso 0.25 1 d R U P I 2
H3DO H -0.390023 0.656625 0.733637 0.159 Uiso 0.25 1 d R U P I 2
O1D5 O -0.2261(14) 0.7400(11) 0.6493(13) 0.103(7) Uani 0.5 1 d D . P J 1
C1D5 C -0.1414(15) 0.7472(12) 0.6649(12) 0.071(6) Uani 0.5 1 d D . P J 1
H1D5 H -0.111306 0.784090 0.697389 0.085 Uiso 0.5 1 calc R U P J 1
N1D5 N -0.0885(12) 0.7088(10) 0.6409(9) 0.067(5) Uani 0.5 1 d D . P J 1
C2D5 C -0.126(2) 0.6570(13) 0.5875(11) 0.079(7) Uani 0.5 1 d D . P J 1
H2DM H -0.076797 0.633860 0.576358 0.119 Uiso 0.5 1 calc R U P J 1
H2DN H -0.173693 0.622370 0.596551 0.119 Uiso 0.5 1 calc R U P J 1
H2DO H -0.153496 0.679338 0.553036 0.119 Uiso 0.5 1 calc R U P J 1
C3D5 C 0.0111(13) 0.7214(15) 0.6582(13) 0.071(6) Uani 0.5 1 d D . P J 1
H3DP H 0.035744 0.701900 0.623845 0.107 Uiso 0.5 1 calc R U P J 1
H3DQ H 0.031161 0.699084 0.694362 0.107 Uiso 0.5 1 calc R U P J 1
H3DR H 0.034079 0.771778 0.668217 0.107 Uiso 0.5 1 calc R U P J 1
O1D6 O -0.4128(14) 0.5327(10) 0.5984(10) 0.148(7) Uani 0.75 1 d D U P . .
C1D6 C -0.4709(16) 0.4810(13) 0.5736(10) 0.134(8) Uani 0.75 1 d D U P . .
H1D6 H -0.469972 0.461047 0.532963 0.160 Uiso 0.75 1 calc R U P . .
N1D6 N -0.5346(11) 0.4514(8) 0.6001(7) 0.093(5) Uani 0.75 1 d D U P . .
C2D6 C -0.5388(19) 0.4791(17) 0.6619(9) 0.149(11) Uani 0.75 1 d D U P . .
H2DP H -0.602982 0.481627 0.663478 0.223 Uiso 0.75 1 calc R U P . .
H2DQ H -0.501256 0.525896 0.673647 0.223 Uiso 0.75 1 calc R U P . .
H2DR H -0.514877 0.448476 0.690552 0.223 Uiso 0.75 1 calc R U P . .
C3D6 C -0.6011(13) 0.3905(9) 0.5699(10) 0.097(6) Uani 0.75 1 d D U P . .
H3DS H -0.663583 0.400578 0.567692 0.146 Uiso 0.75 1 calc R U P . .
H3DT H -0.592572 0.351790 0.593297 0.146 Uiso 0.75 1 calc R U P . .
H3DU H -0.592332 0.377549 0.528063 0.146 Uiso 0.75 1 calc R U P . .
O1D7 O 0.4535(8) 0.9687(6) 0.5901(5) 0.095(3) Uani 1 1 d D . . . .
C1D7 C 0.4803(10) 0.9392(9) 0.6332(6) 0.093(5) Uani 1 1 d D . . . .
H1D7 H 0.536898 0.922673 0.634192 0.111 Uiso 1 1 calc R U . . .
N1D7 N 0.4395(8) 0.9276(7) 0.6787(6) 0.087(4) Uani 1 1 d D . . . .
C2D7 C 0.3588(10) 0.9527(12) 0.6881(10) 0.124(8) Uani 1 1 d D . . . .
H2DS H 0.370686 0.978938 0.729765 0.186 Uiso 1 1 calc R U . . .
H2DT H 0.308270 0.913237 0.683163 0.186 Uiso 1 1 calc R U . . .
H2DU H 0.341623 0.983382 0.657701 0.186 Uiso 1 1 calc R U . . .
C3D7 C 0.4800(17) 0.8934(13) 0.7290(9) 0.141(9) Uani 1 1 d D . . . .
H3DV H 0.432892 0.857216 0.736580 0.212 Uiso 1 1 calc R U . . .
H3DW H 0.503770 0.927902 0.766412 0.212 Uiso 1 1 calc R U . . .
H3DX H 0.530772 0.872007 0.718066 0.212 Uiso 1 1 calc R U . . .
O1D8 O 0.2624(13) 0.7710(10) 0.6660(6) 0.147(6) Uani 1 1 d D . . . .
C1D8 C 0.2988(12) 0.7207(11) 0.6798(8) 0.112(6) Uani 1 1 d D . . . .
H1D8 H 0.272984 0.692989 0.706230 0.135 Uiso 1 1 calc R U . . .
N1D8 N 0.3712(11) 0.7025(9) 0.6604(7) 0.119(5) Uani 1 1 d D . . . .
C2D8 C 0.4178(18) 0.7390(15) 0.6196(12) 0.160(10) Uani 1 1 d D . . . .
H2DV H 0.484706 0.742265 0.633459 0.239 Uiso 1 1 calc R U . . .
H2DW H 0.402741 0.786051 0.620125 0.239 Uiso 1 1 calc R U . . .
H2DX H 0.397499 0.713378 0.577494 0.239 Uiso 1 1 calc R U . . .
C3D8 C 0.419(2) 0.6487(11) 0.6821(12) 0.175(11) Uani 1 1 d D . . . .
H3DY H 0.470002 0.644823 0.661151 0.263 Uiso 1 1 calc R U . . .
H H 0.443862 0.660603 0.726703 0.263 Uiso 1 1 calc R U . . .
HA H 0.376240 0.604138 0.673161 0.263 Uiso 1 1 calc R U . . .
O1D9 O 0.4260(9) 0.7747(10) 0.8147(7) 0.131(7) Uani 0.804(17) 1 d D U P . .
C1D9 C 0.4683(12) 0.8195(11) 0.8573(8) 0.102(6) Uani 0.804(17) 1 d D U P . .
H1D9 H 0.440113 0.858466 0.867095 0.123 Uiso 0.804(17) 1 calc R U P . .
N1D9 N 0.5492(10) 0.8175(9) 0.8905(7) 0.100(5) Uani 0.804(17) 1 d D U P . .
C2D9 C 0.598(2) 0.7601(15) 0.8832(18) 0.173(14) Uani 0.804(17) 1 d D U P . .
H2DY H 0.657204 0.769840 0.913713 0.260 Uiso 0.804(17) 1 calc R U P . .
HB H 0.610401 0.754342 0.841551 0.260 Uiso 0.804(17) 1 calc R U P . .
HC H 0.561057 0.717157 0.889260 0.260 Uiso 0.804(17) 1 calc R U P . .
C3D9 C 0.5907(16) 0.8785(11) 0.9358(9) 0.111(8) Uani 0.804(17) 1 d D U P . .
H3DZ H 0.616563 0.863932 0.975073 0.166 Uiso 0.804(17) 1 calc R U P . .
HD H 0.543651 0.906929 0.941521 0.166 Uiso 0.804(17) 1 calc R U P . .
HE H 0.640054 0.906029 0.921465 0.166 Uiso 0.804(17) 1 calc R U P . .
O1W O -0.6049(15) 0.3278(10) 0.4221(10) 0.146(10) Uani 0.80(4) 1 d . U . . .
O2W O 0.655(5) 0.156(4) 1.037(3) 0.14(2) Uani 0.2 1 d . U P . .
N1N N -0.138(3) -0.0708(15) 0.8209(12) 0.045(3) Uani 0.3333 1 d D . P A 2
O1N O -0.1835(19) -0.0742(14) 0.7677(10) 0.057(3) Uani 0.3333 1 d D . P A 2
O2N O -0.081(2) -0.0171(14) 0.8453(14) 0.054(3) Uani 0.3333 1 d D . P A 2
O3N O -0.156(2) -0.1166(12) 0.8527(11) 0.069(7) Uani 0.3333 1 d D . P A 2
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Ag6 Cl1 Ag8 97.61(6) . .
Ag6 Cl1 Ag3 100.62(5) . .
Ag8 Cl1 Ag3 140.98(7) . .
Ag6 Cl1 Ag1 143.71(7) . .
Ag8 Cl1 Ag1 91.17(5) . .
Ag3 Cl1 Ag1 94.05(5) . .
Ag6 Cl1 Ag4 147.63(6) . .
Ag8 Cl1 Ag4 85.90(5) . .
Ag3 Cl1 Ag4 60.85(4) . .
Ag1 Cl1 Ag4 67.82(4) . .
Ag6 Cl1 Ag2 94.50(5) . .
Ag8 Cl1 Ag2 143.12(6) . .
Ag3 Cl1 Ag2 69.12(4) . .
Ag1 Cl1 Ag2 60.14(4) . .
Ag4 Cl1 Ag2 101.83(5) . .
Ag6 Cl1 Ag7 61.97(4) . .
Ag8 Cl1 Ag7 61.13(4) . .
Ag3 Cl1 Ag7 98.35(5) . .
Ag1 Cl1 Ag7 148.03(6) . .
Ag4 Cl1 Ag7 92.91(5) . .
Ag2 Cl1 Ag7 151.69(6) . .
Ag6 Cl1 Ag5B 66.60(7) . .
Ag8 Cl1 Ag5B 70.71(7) . .
Ag3 Cl1 Ag5B 148.31(8) . .
Ag1 Cl1 Ag5B 83.61(7) . .
Ag4 Cl1 Ag5B 142.71(8) . .
Ag2 Cl1 Ag5B 82.65(7) . .
Ag7 Cl1 Ag5B 100.12(7) . .
S4 Ag1 S1 163.47(8) . .
S4 Ag1 O1F1 109.30(17) . .
S1 Ag1 O1F1 86.43(17) . .
S4 Ag1 Cl1 91.02(6) . .
S1 Ag1 Cl1 92.33(6) . .
O1F1 Ag1 Cl1 96.02(18) . .
S4 Ag1 Ag2 142.27(6) . .
S1 Ag1 Ag2 51.70(5) . .
O1F1 Ag1 Ag2 54.11(17) . .
Cl1 Ag1 Ag2 61.56(4) . .
S4 Ag1 Ag9 109.70(6) . .
S1 Ag1 Ag9 53.88(5) . .
O1F1 Ag1 Ag9 139.12(16) . .
Cl1 Ag1 Ag9 95.07(4) . .
Ag2 Ag1 Ag9 98.79(3) . .
S4 Ag1 Ag4 46.69(5) . .
S1 Ag1 Ag4 144.95(5) . .
O1F1 Ag1 Ag4 81.74(16) . .
Cl1 Ag1 Ag4 56.62(4) . .
Ag2 Ag1 Ag4 95.58(2) . .
Ag9 Ag1 Ag4 135.79(3) . .
S2 Ag2 S1 168.10(8) . .
S2 Ag2 O1F1 101.69(18) . .
S1 Ag2 O1F1 89.89(18) . .
S2 Ag2 Ag1 131.60(5) . .
S1 Ag2 Ag1 53.34(5) . .
O1F1 Ag2 Ag1 57.37(17) . .
S2 Ag2 Ag11 53.77(5) . .
S1 Ag2 Ag11 114.73(6) . .
O1F1 Ag2 Ag11 155.38(18) . .
Ag1 Ag2 Ag11 138.10(3) . .
S2 Ag2 Cl1 85.08(6) . .
S1 Ag2 Cl1 91.05(6) . .
O1F1 Ag2 Cl1 95.90(17) . .
Ag1 Ag2 Cl1 58.29(4) . .
Ag11 Ag2 Cl1 84.77(4) . .
S2 Ag2 Ag10 116.98(6) . .
S1 Ag2 Ag10 52.26(5) . .
O1F1 Ag2 Ag10 140.09(18) . .
Ag1 Ag2 Ag10 99.18(3) . .
Ag11 Ag2 Ag10 63.66(2) . .
Cl1 Ag2 Ag10 96.82(4) . .
S2 Ag2 Ag3 47.42(5) . .
S1 Ag2 Ag3 136.56(5) . .
O1F1 Ag2 Ag3 71.79(17) . .
Ag1 Ag2 Ag3 84.30(2) . .
Ag11 Ag2 Ag3 89.28(2) . .
Cl1 Ag2 Ag3 53.88(4) . .
Ag10 Ag2 Ag3 143.16(3) . .
O2F1 Ag3 S2 100.7(2) . .
O2F1 Ag3 S3 97.0(2) . .
S2 Ag3 S3 161.64(8) . .
O2F1 Ag3 Cl1 111.6(3) . .
S2 Ag3 Cl1 86.29(6) . .
S3 Ag3 Cl1 91.73(6) . .
O2F1 Ag3 Ag4 73.8(3) . .
S2 Ag3 Ag4 139.10(5) . .
S3 Ag3 Ag4 51.67(5) . .
Cl1 Ag3 Ag4 60.40(4) . .
O2F1 Ag3 Ag13 142.42(18) . .
S2 Ag3 Ag13 109.03(5) . .
S3 Ag3 Ag13 52.81(5) . .
Cl1 Ag3 Ag13 93.14(4) . .
Ag4 Ag3 Ag13 96.68(2) . .
O2F1 Ag3 Ag12 147.5(3) . .
S2 Ag3 Ag12 50.78(5) . .
S3 Ag3 Ag12 110.87(6) . .
Cl1 Ag3 Ag12 84.60(4) . .
Ag4 Ag3 Ag12 136.93(3) . .
Ag13 Ag3 Ag12 58.51(2) . .
O2F1 Ag3 Ag2 80.79(18) . .
S2 Ag3 Ag2 45.70(5) . .
S3 Ag3 Ag2 143.85(5) . .
Cl1 Ag3 Ag2 56.99(4) . .
Ag4 Ag3 Ag2 93.97(2) . .
Ag13 Ag3 Ag2 136.70(3) . .
Ag12 Ag3 Ag2 85.81(2) . .
S4 Ag4 S3 172.72(7) . .
S4 Ag4 Cl1 90.13(6) . .
S3 Ag4 Cl1 92.27(6) . .
S4 Ag4 Ag3 132.38(5) . .
S3 Ag4 Ag3 54.28(5) . .
Cl1 Ag4 Ag3 58.76(4) . .
S4 Ag4 Ag15 55.62(5) . .
S3 Ag4 Ag15 117.37(6) . .
Cl1 Ag4 Ag15 92.44(4) . .
Ag3 Ag4 Ag15 146.80(3) . .
S4 Ag4 Ag14 118.35(5) . .
S3 Ag4 Ag14 54.40(5) . .
Cl1 Ag4 Ag14 102.72(4) . .
Ag3 Ag4 Ag14 104.10(3) . .
Ag15 Ag4 Ag14 63.69(2) . .
S4 Ag4 Ag1 46.69(5) . .
S3 Ag4 Ag1 139.35(5) . .
Cl1 Ag4 Ag1 55.56(4) . .
Ag3 Ag4 Ag1 85.90(2) . .
Ag15 Ag4 Ag1 90.68(2) . .
Ag14 Ag4 Ag1 147.09(3) . .
S5 Ag5A S6 168.03(12) . .
S5 Ag5A Ag9 52.02(7) . .
S6 Ag5A Ag9 122.91(9) . .
S5 Ag5A Ag6 124.23(11) . .
S6 Ag5A Ag6 49.36(6) . .
Ag9 Ag5A Ag6 134.39(7) . .
S5 Ag5A Ag10 127.21(9) . .
S6 Ag5A Ag10 48.37(6) . .
Ag9 Ag5A Ag10 75.34(5) . .
Ag6 Ag5A Ag10 88.10(5) . .
S5 Ag5A Ag8 44.96(7) . .
S6 Ag5A Ag8 127.60(10) . .
Ag9 Ag5A Ag8 83.28(5) . .
Ag6 Ag5A Ag8 79.30(6) . .
Ag10 Ag5A Ag8 135.07(7) . .
O2N Ag5B S6 98.4(8) . .
O2N Ag5B S5 115.6(7) . .
S6 Ag5B S5 144.90(19) . .
O2N Ag5B Ag9 81.5(8) . .
S6 Ag5B Ag9 129.36(15) . .
S5 Ag5B Ag9 53.47(8) . .
O2N Ag5B Ag10 66.9(9) . .
S6 Ag5B Ag10 52.94(8) . .
S5 Ag5B Ag10 132.55(15) . .
Ag9 Ag5B Ag10 82.37(9) . .
O2N Ag5B Cl1 148.5(9) . .
S6 Ag5B Cl1 74.01(10) . .
S5 Ag5B Cl1 72.42(11) . .
Ag9 Ag5B Cl1 80.46(9) . .
Ag10 Ag5B Cl1 85.19(9) . .
S7 Ag6 S6 163.35(7) . .
S7 Ag6 O1F6 103.8(4) . .
S6 Ag6 O1F6 90.7(4) . .
S7 Ag6 Cl1 90.88(6) . .
S6 Ag6 Cl1 94.67(6) . .
O1F6 Ag6 Cl1 99.5(6) . .
S7 Ag6 Ag11 111.01(5) . .
S6 Ag6 Ag11 53.48(5) . .
O1F6 Ag6 Ag11 143.8(4) . .
Cl1 Ag6 Ag11 89.47(4) . .
S7 Ag6 Ag7 50.96(5) . .
S6 Ag6 Ag7 145.09(5) . .
O1F6 Ag6 Ag7 66.3(5) . .
Cl1 Ag6 Ag7 65.71(4) . .
Ag11 Ag6 Ag7 146.46(3) . .
S7 Ag6 Ag12 50.56(5) . .
S6 Ag6 Ag12 114.02(5) . .
O1F6 Ag6 Ag12 154.0(4) . .
Cl1 Ag6 Ag12 86.89(4) . .
Ag11 Ag6 Ag12 60.60(2) . .
Ag7 Ag6 Ag12 94.32(3) . .
S7 Ag6 Ag5A 147.08(6) . .
S6 Ag6 Ag5A 48.13(6) . .
O1F6 Ag6 Ag5A 61.3(5) . .
Cl1 Ag6 Ag5A 65.33(5) . .
Ag11 Ag6 Ag5A 92.07(4) . .
Ag7 Ag6 Ag5A 96.99(5) . .
Ag12 Ag6 Ag5A 141.87(4) . .
O2F6 Ag7 S8 101.46(19) . .
O2F6 Ag7 S7 107.57(19) . .
S8 Ag7 S7 150.79(8) . .
O2F6 Ag7 Ag8 87.8(2) . .
S8 Ag7 Ag8 50.64(5) . .
S7 Ag7 Ag8 132.57(5) . .
O2F6 Ag7 Ag6 88.58(17) . .
S8 Ag7 Ag6 134.23(5) . .
S7 Ag7 Ag6 51.21(5) . .
Ag8 Ag7 Ag6 85.89(3) . .
O2F6 Ag7 Cl1 121.74(19) . .
S8 Ag7 Cl1 85.87(5) . .
S7 Ag7 Cl1 81.73(5) . .
Ag8 Ag7 Cl1 53.20(3) . .
Ag6 Ag7 Cl1 52.31(3) . .
O2F6 Ag7 Ag13 145.4(2) . .
S8 Ag7 Ag13 107.50(6) . .
S7 Ag7 Ag13 44.24(5) . .
Ag8 Ag7 Ag13 125.33(3) . .
Ag6 Ag7 Ag13 84.65(2) . .
Cl1 Ag7 Ag13 79.45(4) . .
O2F6 Ag7 Ag14 136.20(17) . .
S8 Ag7 Ag14 40.56(6) . .
S7 Ag7 Ag14 111.40(6) . .
Ag8 Ag7 Ag14 80.47(2) . .
Ag6 Ag7 Ag14 131.82(3) . .
Cl1 Ag7 Ag14 83.51(4) . .
Ag13 Ag7 Ag14 67.25(2) . .
S5 Ag8 S8 168.68(7) . .
S5 Ag8 Cl1 94.96(6) . .
S8 Ag8 Cl1 95.62(6) . .
S5 Ag8 Ag15 118.27(6) . .
S8 Ag8 Ag15 56.16(5) . .
Cl1 Ag8 Ag15 97.70(4) . .
S5 Ag8 Ag7 137.86(6) . .
S8 Ag8 Ag7 51.46(5) . .
Cl1 Ag8 Ag7 65.67(4) . .
Ag15 Ag8 Ag7 101.81(3) . .
S5 Ag8 Ag5A 44.07(7) . .
S8 Ag8 Ag5A 146.26(6) . .
Cl1 Ag8 Ag5A 63.21(5) . .
Ag15 Ag8 Ag5A 146.55(4) . .
Ag7 Ag8 Ag5A 94.88(4) . .
N1A Ag9 O1F5 87.7(4) . .
N1A Ag9 S5 117.0(2) . .
O1F5 Ag9 S5 112.2(3) . .
N1A Ag9 S1 116.4(2) . .
O1F5 Ag9 S1 93.1(3) . .
S5 Ag9 S1 120.99(7) . .
N1A Ag9 Ag5B 158.0(2) . .
S5 Ag9 Ag5B 54.28(9) . .
S1 Ag9 Ag5B 82.16(8) . .
N1A Ag9 Ag1 102.8(2) . .
O1F5 Ag9 Ag1 145.5(3) . .
S5 Ag9 Ag1 92.41(6) . .
S1 Ag9 Ag1 52.66(5) . .
Ag5B Ag9 Ag1 97.92(8) . .
N1A Ag9 Ag5A 161.2(2) . .
O1F5 Ag9 Ag5A 90.0(3) . .
S5 Ag9 Ag5A 47.45(7) . .
S1 Ag9 Ag5A 82.31(5) . .
Ag1 Ag9 Ag5A 89.54(5) . .
N1A Ag9 Ag10 139.9(2) . .
O1F5 Ag9 Ag10 68.5(3) . .
S5 Ag9 Ag10 102.08(6) . .
S1 Ag9 Ag10 38.81(5) . .
Ag5B Ag9 Ag10 49.68(7) . .
Ag1 Ag9 Ag10 83.34(2) . .
Ag5A Ag9 Ag10 54.72(4) . .
N2B Ag10 S6 128.56(19) 1_545 .
N2B Ag10 S1 115.91(19) 1_545 .
S6 Ag10 S1 113.35(6) . .
N2B Ag10 Ag5B 125.3(2) 1_545 .
S6 Ag10 Ag5B 51.20(8) . .
S1 Ag10 Ag5B 80.32(8) . .
N2B Ag10 O1F2 78.3(2) 1_545 .
S6 Ag10 O1F2 100.78(14) . .
S1 Ag10 O1F2 107.18(15) . .
Ag5B Ag10 O1F2 150.18(15) . .
N2B Ag10 Ag2 137.9(2) 1_545 .
S6 Ag10 Ag2 86.91(5) . .
S1 Ag10 Ag2 49.17(5) . .
Ag5B Ag10 Ag2 93.47(8) . .
O1F2 Ag10 Ag2 72.58(14) . .
N2B Ag10 Ag11 126.3(2) 1_545 .
S6 Ag10 Ag11 49.68(5) . .
S1 Ag10 Ag11 104.27(5) . .
Ag5B Ag10 Ag11 94.17(7) . .
O1F2 Ag10 Ag11 56.09(13) . .
Ag2 Ag10 Ag11 56.09(2) . .
N2B Ag10 Ag5A 134.5(2) 1_545 .
S6 Ag10 Ag5A 46.49(5) . .
S1 Ag10 Ag5A 77.93(6) . .
O1F2 Ag10 Ag5A 142.03(14) . .
Ag2 Ag10 Ag5A 85.11(5) . .
Ag11 Ag10 Ag5A 86.00(4) . .
N2B Ag10 O2F5 82.9(4) 1_545 .
S6 Ag10 O2F5 79.1(2) . .
S1 Ag10 O2F5 95.0(3) . .
O1F2 Ag10 O2F5 155.5(3) . .
Ag2 Ag10 O2F5 131.5(3) . .
Ag11 Ag10 O2F5 128.8(2) . .
Ag5A Ag10 O2F5 52.0(3) . .
N2B Ag10 Ag9 113.6(2) 1_545 .
S6 Ag10 Ag9 95.91(5) . .
S1 Ag10 Ag9 38.52(5) . .
Ag5B Ag10 Ag9 47.95(7) . .
O1F2 Ag10 Ag9 145.68(14) . .
Ag2 Ag10 Ag9 78.67(2) . .
Ag11 Ag10 Ag9 120.02(2) . .
Ag5A Ag10 Ag9 49.94(4) . .
O2F5 Ag10 Ag9 57.3(3) . .
O2F2 Ag11 S6 107.7(2) . .
O2F2 Ag11 S2 119.0(2) . .
S6 Ag11 S2 130.25(6) . .
O2F2 Ag11 O1D1 80.0(2) . .
S6 Ag11 O1D1 112.99(19) . .
S2 Ag11 O1D1 92.1(2) . .
O2F2 Ag11 Ag6 143.0(2) . .
S6 Ag11 Ag6 52.40(4) . .
S2 Ag11 Ag6 93.38(5) . .
O1D1 Ag11 Ag6 81.45(16) . .
O2F2 Ag11 Ag2 123.11(18) . .
S6 Ag11 Ag2 89.88(5) . .
S2 Ag11 Ag2 51.06(5) . .
O1D1 Ag11 Ag2 141.93(18) . .
Ag6 Ag11 Ag2 90.51(2) . .
O2F2 Ag11 Ag12 123.44(18) . .
S6 Ag11 Ag12 114.62(5) . .
S2 Ag11 Ag12 51.36(5) . .
O1D1 Ag11 Ag12 50.08(17) . .
Ag6 Ag11 Ag12 62.27(2) . .
Ag2 Ag11 Ag12 93.32(3) . .
O2F2 Ag11 Ag10 90.95(17) . .
S6 Ag11 Ag10 49.49(4) . .
S2 Ag11 Ag10 110.90(5) . .
O1D1 Ag11 Ag10 156.80(19) . .
Ag6 Ag11 Ag10 93.78(3) . .
Ag2 Ag11 Ag10 60.25(2) . .
Ag12 Ag11 Ag10 145.33(3) . .
O1F3 Ag12 S7 115.4(5) . .
O3F3 Ag12 S7 123.1(4) . .
O1F3 Ag12 S2 111.8(5) . .
O3F3 Ag12 S2 100.6(5) . .
S7 Ag12 S2 127.18(6) . .
O1F3 Ag12 O1D1 84.5(4) . .
O3F3 Ag12 O1D1 91.1(5) . .
S7 Ag12 O1D1 105.9(2) . .
S2 Ag12 O1D1 100.8(2) . .
O1F3 Ag12 Ag13 87.1(4) . .
O3F3 Ag12 Ag13 86.4(4) . .
S7 Ag12 Ag13 52.57(5) . .
S2 Ag12 Ag13 109.32(5) . .
O1D1 Ag12 Ag13 149.7(2) . .
O1F3 Ag12 Ag11 130.8(4) . .
O3F3 Ag12 Ag11 127.9(4) . .
S7 Ag12 Ag11 107.10(5) . .
S2 Ag12 Ag11 51.73(5) . .
O1D1 Ag12 Ag11 60.1(2) . .
Ag13 Ag12 Ag11 140.41(3) . .
O1F3 Ag12 Ag3 111.7(4) . .
O3F3 Ag12 Ag3 101.3(5) . .
S7 Ag12 Ag3 89.84(5) . .
S2 Ag12 Ag3 50.59(5) . .
O1D1 Ag12 Ag3 150.3(2) . .
Ag13 Ag12 Ag3 59.00(2) . .
Ag11 Ag12 Ag3 91.50(2) . .
O1F3 Ag12 Ag6 157.0(5) . .
O3F3 Ag12 Ag6 169.1(5) . .
S7 Ag12 Ag6 50.11(5) . .
S2 Ag12 Ag6 89.84(5) . .
O1D1 Ag12 Ag6 83.69(19) . .
Ag13 Ag12 Ag6 93.19(3) . .
Ag11 Ag12 Ag6 57.13(2) . .
Ag3 Ag12 Ag6 87.80(2) . .
N1B Ag13 O2F3 86.1(3) . .
N1B Ag13 S7 114.6(2) . .
O2F3 Ag13 S7 114.33(18) . .
N1B Ag13 S3 103.1(2) . .
O2F3 Ag13 S3 113.38(19) . .
S7 Ag13 S3 119.82(7) . .
N1B Ag13 Ag12 141.5(2) . .
O2F3 Ag13 Ag12 72.58(16) . .
S7 Ag13 Ag12 52.29(5) . .
S3 Ag13 Ag12 114.64(5) . .
N1B Ag13 Ag3 151.7(2) . .
O2F3 Ag13 Ag3 91.20(17) . .
S7 Ag13 Ag3 92.14(5) . .
S3 Ag13 Ag3 52.64(5) . .
Ag12 Ag13 Ag3 62.49(2) . .
N1B Ag13 Ag7 104.5(2) . .
O2F3 Ag13 Ag7 157.71(17) . .
S7 Ag13 Ag7 43.47(4) . .
S3 Ag13 Ag7 83.73(5) . .
Ag12 Ag13 Ag7 87.55(2) . .
Ag3 Ag13 Ag7 88.33(2) . .
N1B Ag13 Ag14 83.6(2) . .
O2F3 Ag13 Ag14 142.79(18) . .
S7 Ag13 Ag14 102.47(5) . .
S3 Ag13 Ag14 36.55(5) . .
Ag12 Ag13 Ag14 132.13(2) . .
Ag3 Ag13 Ag14 81.77(2) . .
Ag7 Ag13 Ag14 59.08(2) . .
O1F4 Ag14 O1D3 70.0(11) . .
O1F4 Ag14 S8 126.4(2) . .
O1D3 Ag14 S8 121.7(13) . .
O1F4 Ag14 O1D2 87.7(5) . .
S8 Ag14 O1D2 99.1(4) . .
O1F4 Ag14 S3 109.9(3) . .
O1D3 Ag14 S3 112.8(10) . .
S8 Ag14 S3 110.51(7) . .
O1D2 Ag14 S3 122.1(3) . .
O1F4 Ag14 Ag4 95.4(4) . .
O1D3 Ag14 Ag4 154.1(13) . .
S8 Ag14 Ag4 84.22(5) . .
O1D2 Ag14 Ag4 172.9(3) . .
S3 Ag14 Ag4 50.78(5) . .
O1F4 Ag14 Ag15 83.4(3) . .
O1D3 Ag14 Ag15 136.9(9) . .
S8 Ag14 Ag15 51.57(4) . .
O1D2 Ag14 Ag15 129.2(3) . .
S3 Ag14 Ag15 107.79(5) . .
Ag4 Ag14 Ag15 57.62(2) . .
O1F4 Ag14 Ag7 165.5(2) . .
O1D3 Ag14 Ag7 118.4(12) . .
S8 Ag14 Ag7 39.52(4) . .
O1D2 Ag14 Ag7 97.7(4) . .
S3 Ag14 Ag7 78.64(5) . .
Ag4 Ag14 Ag7 80.86(2) . .
Ag15 Ag14 Ag7 82.80(2) . .
O1F4 Ag14 Ag13 139.3(2) . .
O1D3 Ag14 Ag13 99.9(9) . .
S8 Ag14 Ag13 92.95(5) . .
O1D2 Ag14 Ag13 96.5(3) . .
S3 Ag14 Ag13 36.06(5) . .
Ag4 Ag14 Ag13 76.96(2) . .
Ag15 Ag14 Ag13 121.77(2) . .
Ag7 Ag14 Ag13 53.676(18) . .
N2A Ag15 O2F4 85.2(3) 2_456 .
N2A Ag15 S8 127.3(2) 2_456 .
O2F4 Ag15 S8 103.9(2) . .
N2A Ag15 S4 95.41(19) 2_456 .
O2F4 Ag15 S4 114.8(2) . .
S8 Ag15 S4 124.32(6) . .
N2A Ag15 Ag8 103.6(2) 2_456 .
O2F4 Ag15 Ag8 155.3(2) . .
S8 Ag15 Ag8 52.40(5) . .
S4 Ag15 Ag8 87.64(5) . .
N2A Ag15 Ag4 145.17(19) 2_456 .
O2F4 Ag15 Ag4 102.39(18) . .
S8 Ag15 Ag4 84.35(5) . .
S4 Ag15 Ag4 50.36(5) . .
Ag8 Ag15 Ag4 83.70(2) . .
N2A Ag15 Ag14 150.7(2) 2_456 .
O2F4 Ag15 Ag14 69.52(19) . .
S8 Ag15 Ag14 50.56(6) . .
S4 Ag15 Ag14 108.26(5) . .
Ag8 Ag15 Ag14 94.61(3) . .
Ag4 Ag15 Ag14 58.69(2) . .
C11T S1 Ag2 110.9(3) . .
C11T S1 Ag1 108.2(3) . .
Ag2 S1 Ag1 74.96(6) . .
C11T S1 Ag9 111.4(3) . .
Ag2 S1 Ag9 133.08(8) . .
Ag1 S1 Ag9 73.46(6) . .
C11T S1 Ag10 112.6(2) . .
Ag2 S1 Ag10 78.57(6) . .
Ag1 S1 Ag10 137.04(8) . .
Ag9 S1 Ag10 102.67(8) . .
C13T C11T C14T 111.2(8) . .
C13T C11T C12T 110.7(8) . .
C14T C11T C12T 111.8(9) . .
C13T C11T S1 106.9(6) . .
C14T C11T S1 107.4(6) . .
C12T C11T S1 108.7(5) . .
C11T C12T H12A 109.5 . .
C11T C12T H12B 109.5 . .
H12A C12T H12B 109.5 . .
C11T C12T H12C 109.5 . .
H12A C12T H12C 109.5 . .
H12B C12T H12C 109.5 . .
C11T C13T H13A 109.5 . .
C11T C13T H13B 109.5 . .
H13A C13T H13B 109.5 . .
C11T C13T H13C 109.5 . .
H13A C13T H13C 109.5 . .
H13B C13T H13C 109.5 . .
C11T C14T H14A 109.5 . .
C11T C14T H14B 109.5 . .
H14A C14T H14B 109.5 . .
C11T C14T H14C 109.5 . .
H14A C14T H14C 109.5 . .
H14B C14T H14C 109.5 . .
C21T S2 Ag2 113.7(3) . .
C21T S2 Ag3 117.3(3) . .
Ag2 S2 Ag3 86.88(6) . .
C21T S2 Ag12 115.7(3) . .
Ag2 S2 Ag12 129.79(8) . .
Ag3 S2 Ag12 78.62(6) . .
C21T S2 Ag11 114.6(3) . .
Ag2 S2 Ag11 75.17(6) . .
Ag3 S2 Ag11 127.99(8) . .
Ag12 S2 Ag11 76.91(7) . .
C22T C21T C23T 110.9(8) . .
C22T C21T C24T 111.1(9) . .
C23T C21T C24T 110.8(8) . .
C22T C21T S2 109.1(6) . .
C23T C21T S2 107.8(6) . .
C24T C21T S2 107.0(6) . .
C21T C22T H22A 109.5 . .
C21T C22T H22B 109.5 . .
H22A C22T H22B 109.5 . .
C21T C22T H22C 109.5 . .
H22A C22T H22C 109.5 . .
H22B C22T H22C 109.5 . .
C21T C23T H23A 109.5 . .
C21T C23T H23B 109.5 . .
H23A C23T H23B 109.5 . .
C21T C23T H23C 109.5 . .
H23A C23T H23C 109.5 . .
H23B C23T H23C 109.5 . .
C21T C24T H24A 109.5 . .
C21T C24T H24B 109.5 . .
H24A C24T H24B 109.5 . .
C21T C24T H24C 109.5 . .
H24A C24T H24C 109.5 . .
H24B C24T H24C 109.5 . .
C31T S3 Ag4 111.5(3) . .
C31T S3 Ag3 108.0(3) . .
Ag4 S3 Ag3 74.05(6) . .
C31T S3 Ag13 113.5(3) . .
Ag4 S3 Ag13 130.92(9) . .
Ag3 S3 Ag13 74.54(6) . .
C31T S3 Ag14 108.6(3) . .
Ag4 S3 Ag14 74.83(6) . .
Ag3 S3 Ag14 138.46(9) . .
Ag13 S3 Ag14 107.39(9) . .
C34T C31T C33T 109.3(9) . .
C34T C31T C32T 112.9(9) . .
C33T C31T C32T 112.4(10) . .
C34T C31T S3 109.0(6) . .
C33T C31T S3 106.3(7) . .
C32T C31T S3 106.8(6) . .
C31T C32T H32A 109.5 . .
C31T C32T H32B 109.5 . .
H32A C32T H32B 109.5 . .
C31T C32T H32C 109.5 . .
H32A C32T H32C 109.5 . .
H32B C32T H32C 109.5 . .
C31T C33T H33A 109.5 . .
C31T C33T H33B 109.5 . .
H33A C33T H33B 109.5 . .
C31T C33T H33C 109.5 . .
H33A C33T H33C 109.5 . .
H33B C33T H33C 109.5 . .
C31T C34T H34A 109.5 . .
C31T C34T H34B 109.5 . .
H34A C34T H34B 109.5 . .
C31T C34T H34C 109.5 . .
H34A C34T H34C 109.5 . .
H34B C34T H34C 109.5 . .
C41T S4 Ag1 115.8(3) . .
C41T S4 Ag4 105.7(3) . .
Ag1 S4 Ag4 86.61(7) . .
C41T S4 Ag15 115.3(3) . .
Ag1 S4 Ag15 128.44(8) . .
Ag4 S4 Ag15 74.02(6) . .
C43T C41T C42T 113.1(11) . .
C43T C41T C44T 108.9(10) . .
C42T C41T C44T 110.7(10) . .
C43T C41T S4 107.0(8) . .
C42T C41T S4 107.7(6) . .
C44T C41T S4 109.3(7) . .
C41T C42T H42A 109.5 . .
C41T C42T H42B 109.5 . .
H42A C42T H42B 109.5 . .
C41T C42T H42C 109.5 . .
H42A C42T H42C 109.5 . .
H42B C42T H42C 109.5 . .
C41T C43T H43A 109.5 . .
C41T C43T H43B 109.5 . .
H43A C43T H43B 109.5 . .
C41T C43T H43C 109.5 . .
H43A C43T H43C 109.5 . .
H43B C43T H43C 109.5 . .
C41T C44T H44A 109.5 . .
C41T C44T H44B 109.5 . .
H44A C44T H44B 109.5 . .
C41T C44T H44C 109.5 . .
H44A C44T H44C 109.5 . .
H44B C44T H44C 109.5 . .
C51T S5 Ag5A 111.6(3) . .
C51T S5 Ag8 113.5(3) . .
Ag5A S5 Ag8 90.98(10) . .
C51T S5 Ag9 120.6(3) . .
Ag5A S5 Ag9 80.53(9) . .
Ag8 S5 Ag9 124.52(10) . .
C51T S5 Ag5B 106.3(3) . .
Ag8 S5 Ag5B 104.35(12) . .
Ag9 S5 Ag5B 72.25(10) . .
C52T C51T C53T 112.8(12) . .
C56T C51T C55T 113(3) . .
C56T C51T C57T 118(4) . .
C55T C51T C57T 103(3) . .
C52T C51T C54T 108.8(12) . .
C53T C51T C54T 113.7(13) . .
C52T C51T S5 106.3(8) . .
C56T C51T S5 113(3) . .
C53T C51T S5 107.6(7) . .
C55T C51T S5 109(2) . .
C57T C51T S5 99(2) . .
C54T C51T S5 107.2(8) . .
C51T C52T H52A 109.5 . .
C51T C52T H52B 109.5 . .
H52A C52T H52B 109.5 . .
C51T C52T H52C 109.5 . .
H52A C52T H52C 109.5 . .
H52B C52T H52C 109.5 . .
C51T C53T H53A 109.5 . .
C51T C53T H53B 109.5 . .
H53A C53T H53B 109.5 . .
C51T C53T H53C 109.5 . .
H53A C53T H53C 109.5 . .
H53B C53T H53C 109.5 . .
C51T C54T H54A 109.5 . .
C51T C54T H54B 109.5 . .
H54A C54T H54B 109.5 . .
C51T C54T H54C 109.5 . .
H54A C54T H54C 109.5 . .
H54B C54T H54C 109.5 . .
C51T C55T H55A 109.5 . .
C51T C55T H55B 109.5 . .
H55A C55T H55B 109.5 . .
C51T C55T H55C 109.5 . .
H55A C55T H55C 109.5 . .
H55B C55T H55C 109.5 . .
C51T C56T H56A 109.5 . .
C51T C56T H56B 109.5 . .
H56A C56T H56B 109.5 . .
C51T C56T H56C 109.5 . .
H56A C56T H56C 109.5 . .
H56B C56T H56C 109.5 . .
C51T C57T H57A 109.6 . .
C51T C57T H57B 109.7 . .
H57A C57T H57B 109.5 . .
C51T C57T H57C 109.1 . .
H57A C57T H57C 109.5 . .
H57B C57T H57C 109.5 . .
C61T S6 Ag5A 115.3(3) . .
C61T S6 Ag5B 109.3(3) . .
C61T S6 Ag6 110.8(2) . .
Ag5A S6 Ag6 82.52(9) . .
Ag5B S6 Ag6 96.60(12) . .
C61T S6 Ag10 115.3(2) . .
Ag5A S6 Ag10 85.14(8) . .
Ag5B S6 Ag10 75.86(10) . .
Ag6 S6 Ag10 133.23(8) . .
C61T S6 Ag11 113.2(3) . .
Ag5A S6 Ag11 130.91(9) . .
Ag5B S6 Ag11 137.00(12) . .
Ag6 S6 Ag11 74.11(5) . .
Ag10 S6 Ag11 80.82(6) . .
C62T C61T C63T 110.2(8) . .
C62T C61T C64T 112.5(9) . .
C63T C61T C64T 111.1(8) . .
C62T C61T S6 108.3(6) . .
C63T C61T S6 108.3(6) . .
C64T C61T S6 106.3(6) . .
C61T C62T H62A 109.5 . .
C61T C62T H62B 109.5 . .
H62A C62T H62B 109.5 . .
C61T C62T H62C 109.5 . .
H62A C62T H62C 109.5 . .
H62B C62T H62C 109.5 . .
C61T C63T H63A 109.5 . .
C61T C63T H63B 109.5 . .
H63A C63T H63B 109.5 . .
C61T C63T H63C 109.5 . .
H63A C63T H63C 109.5 . .
H63B C63T H63C 109.5 . .
C61T C64T H64A 109.5 . .
C61T C64T H64B 109.5 . .
H64A C64T H64B 109.5 . .
C61T C64T H64C 109.5 . .
H64A C64T H64C 109.5 . .
H64B C64T H64C 109.5 . .
C71T S7 Ag7 112.4(3) . .
C71T S7 Ag6 115.5(3) . .
Ag7 S7 Ag6 77.83(6) . .
C71T S7 Ag12 111.0(3) . .
Ag7 S7 Ag12 136.25(8) . .
Ag6 S7 Ag12 79.33(6) . .
C71T S7 Ag13 113.3(3) . .
Ag7 S7 Ag13 92.30(7) . .
Ag6 S7 Ag13 130.33(8) . .
Ag12 S7 Ag13 75.14(6) . .
C72T C71T C74T 113.7(11) . .
C72T C71T C73T 111.0(10) . .
C74T C71T C73T 109.7(9) . .
C72T C71T S7 107.2(6) . .
C74T C71T S7 106.9(6) . .
C73T C71T S7 108.1(6) . .
C71T C72T H72A 109.5 . .
C71T C72T H72B 109.5 . .
H72A C72T H72B 109.5 . .
C71T C72T H72C 109.5 . .
H72A C72T H72C 109.5 . .
H72B C72T H72C 109.5 . .
C71T C73T H73A 109.5 . .
C71T C73T H73B 109.5 . .
H73A C73T H73B 109.5 . .
C71T C73T H73C 109.5 . .
H73A C73T H73C 109.5 . .
H73B C73T H73C 109.5 . .
C71T C74T H74A 109.5 . .
C71T C74T H74B 109.5 . .
H74A C74T H74B 109.5 . .
C71T C74T H74C 109.5 . .
H74A C74T H74C 109.5 . .
H74B C74T H74C 109.5 . .
C81T S8 Ag8 112.2(3) . .
C81T S8 Ag7 111.1(3) . .
Ag8 S8 Ag7 77.90(6) . .
C81T S8 Ag14 114.9(3) . .
Ag8 S8 Ag14 129.94(8) . .
Ag7 S8 Ag14 99.92(7) . .
C81T S8 Ag15 109.3(2) . .
Ag8 S8 Ag15 71.44(5) . .
Ag7 S8 Ag15 136.08(8) . .
Ag14 S8 Ag15 77.87(7) . .
C82T C81T C84T 113.5(9) . .
C82T C81T C83T 109.8(10) . .
C84T C81T C83T 109.9(10) . .
C82T C81T S8 107.7(7) . .
C84T C81T S8 107.2(6) . .
C83T C81T S8 108.5(6) . .
C81T C82T H82A 109.5 . .
C81T C82T H82B 109.5 . .
H82A C82T H82B 109.5 . .
C81T C82T H82C 109.5 . .
H82A C82T H82C 109.5 . .
H82B C82T H82C 109.5 . .
C81T C83T H83A 109.5 . .
C81T C83T H83B 109.5 . .
H83A C83T H83B 109.5 . .
C81T C83T H83C 109.5 . .
H83A C83T H83C 109.5 . .
H83B C83T H83C 109.5 . .
C81T C84T H84A 109.5 . .
C81T C84T H84B 109.5 . .
H84A C84T H84B 109.5 . .
C81T C84T H84C 109.5 . .
H84A C84T H84C 109.5 . .
H84B C84T H84C 109.5 . .
C1A N1A C5A 117.6(8) . .
C1A N1A Ag9 121.6(6) . .
C5A N1A Ag9 120.7(7) . .
N1A C1A C2A 122.6(10) . .
N1A C1A H1A 118.7 . .
C2A C1A H1A 118.7 . .
C3A C2A C1A 119.9(10) . .
C3A C2A H2A 120.1 . .
C1A C2A H2A 120.1 . .
C2A C3A C4A 117.5(8) . .
C2A C3A C8A 121.9(9) . .
C4A C3A C8A 120.6(8) . .
C3A C4A C5A 119.1(9) . .
C3A C4A H4A 120.4 . .
C5A C4A H4A 120.4 . .
N1A C5A C4A 123.2(11) . .
N1A C5A H5A 118.4 . .
C4A C5A H5A 118.4 . .
N2A C6A C7A 123.7(9) . .
N2A C6A H6A 118.1 . .
C7A C6A H6A 118.1 . .
C6A C7A C8A 118.9(9) . .
C6A C7A H7A 120.5 . .
C8A C7A H7A 120.5 . .
C7A C8A C9A 117.2(8) . .
C7A C8A C3A 120.9(9) . .
C9A C8A C3A 121.9(8) . .
C10A C9A C8A 118.8(9) . .
C10A C9A H9A 120.6 . .
C8A C9A H9A 120.6 . .
N2A C10A C9A 123.6(9) . .
N2A C10A H10A 118.2 . .
C9A C10A H10A 118.2 . .
C6A N2A C10A 117.6(8) . .
C6A N2A Ag15 118.9(6) . 2_456
C10A N2A Ag15 119.1(6) . 2_456
C5B N1B C1B 117.4(7) . .
C5B N1B Ag13 119.4(6) . .
C1B N1B Ag13 122.5(6) . .
N1B C1B C2B 124.2(9) . .
N1B C1B H1B 117.9 . .
C2B C1B H1B 117.9 . .
C1B C2B C3B 118.2(9) . .
C1B C2B H2B 120.9 . .
C3B C2B H2B 120.9 . .
C4B C3B C2B 117.7(8) . .
C4B C3B C8B 121.8(8) . .
C2B C3B C8B 120.6(8) . .
C3B C4B C5B 119.5(9) . .
C3B C4B H4B 120.2 . .
C5B C4B H4B 120.2 . .
N1B C5B C4B 123.0(9) . .
N1B C5B H5B 118.5 . .
C4B C5B H5B 118.5 . .
N2B C6B C7B 123.2(8) . .
N2B C6B H6B 118.4 . .
C7B C6B H6B 118.4 . .
C6B C7B C8B 119.2(8) . .
C6B C7B H7B 120.4 . .
C8B C7B H7B 120.4 . .
C9B C8B C7B 116.8(7) . .
C9B C8B C3B 121.9(8) . .
C7B C8B C3B 121.4(8) . .
C8B C9B C10B 120.0(9) . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
N2B C10B C9B 123.2(9) . .
N2B C10B H10B 118.4 . .
C9B C10B H10B 118.4 . .
C10B N2B C6B 117.7(7) . .
C10B N2B Ag10 121.9(6) . 1_565
C6B N2B Ag10 119.8(6) . 1_565
C1F1 O1F1 Ag2 123.2(7) . .
C1F1 O1F1 Ag1 131.9(7) . .
Ag2 O1F1 Ag1 68.51(17) . .
C1F1 O2F1 Ag3 121.8(7) . .
O1F1 C1F1 O2F1 130.1(10) . .
O1F1 C1F1 C2F1 115.3(7) . .
O2F1 C1F1 C2F1 114.6(8) . .
F5F1 C2F1 F4F1 107.4(12) . .
F5F1 C2F1 F6F1 107.1(14) . .
F4F1 C2F1 F6F1 105.3(13) . .
F3F1 C2F1 F2F1 104.5(9) . .
F3F1 C2F1 F1F1 105.1(10) . .
F2F1 C2F1 F1F1 106.2(10) . .
F3F1 C2F1 C1F1 115.2(9) . .
F5F1 C2F1 C1F1 112.8(14) . .
F4F1 C2F1 C1F1 116.0(11) . .
F6F1 C2F1 C1F1 107.7(16) . .
F2F1 C2F1 C1F1 114.2(9) . .
F1F1 C2F1 C1F1 110.8(9) . .
C1F2 O1F2 Ag10 112.8(6) . .
C1F2 O2F2 Ag11 107.0(6) . .
O1F2 C1F2 O2F2 129.7(8) . .
O1F2 C1F2 C2F2 116.8(7) . .
O2F2 C1F2 C2F2 113.5(8) . .
F2F2 C2F2 F1F2 108.8(10) . .
F6F2 C2F2 F5F2 106.7(16) . .
F6F2 C2F2 F4F2 105.5(15) . .
F5F2 C2F2 F4F2 105.8(15) . .
F2F2 C2F2 F3F2 106.1(10) . .
F1F2 C2F2 F3F2 104.6(10) . .
F2F2 C2F2 C1F2 110.1(8) . .
F1F2 C2F2 C1F2 114.5(9) . .
F6F2 C2F2 C1F2 114(2) . .
F5F2 C2F2 C1F2 116(2) . .
F4F2 C2F2 C1F2 108.9(17) . .
F3F2 C2F2 C1F2 112.3(8) . .
C1F3 O1F3 Ag12 113.5(13) . .
C3F3 O2F3 Ag13 134.6(9) . .
C1F3 O2F3 Ag13 125.2(8) . .
C3F3 O3F3 Ag12 118.9(14) . .
O1F3 C1F3 O2F3 134.5(15) . .
O1F3 C1F3 C2F3 109.7(13) . .
O2F3 C1F3 C2F3 115.8(11) . .
F3F3 C2F3 F2F3 104.3(13) . .
F3F3 C2F3 F1F3 104.5(13) . .
F2F3 C2F3 F1F3 105.0(13) . .
F3F3 C2F3 C1F3 111.3(13) . .
F2F3 C2F3 C1F3 118.1(12) . .
F1F3 C2F3 C1F3 112.5(12) . .
O2F3 C3F3 O3F3 126.9(16) . .
O2F3 C3F3 C4F3 108.8(11) . .
O3F3 C3F3 C4F3 124.3(14) . .
F6F3 C4F3 F5F3 106.9(12) . .
F6F3 C4F3 F4F3 106.9(13) . .
F5F3 C4F3 F4F3 107.4(13) . .
F6F3 C4F3 C3F3 114.9(13) . .
F5F3 C4F3 C3F3 108.3(12) . .
F4F3 C4F3 C3F3 112.1(13) . .
C1F4 O1F4 Ag14 115.8(7) . .
C1F4 O2F4 Ag15 128.2(7) . .
O2F4 C1F4 O1F4 132.4(10) . .
O2F4 C1F4 C2F4 113.6(11) . .
O1F4 C1F4 C2F4 114.0(11) . .
F3F4 C2F4 F1F4 107.1(15) . .
F3F4 C2F4 F2F4 105.9(16) . .
F1F4 C2F4 F2F4 106.3(13) . .
F3F4 C2F4 C1F4 116.9(13) . .
F1F4 C2F4 C1F4 112.2(13) . .
F2F4 C2F4 C1F4 107.9(14) . .
C1F5 O1F5 Ag9 119.1(11) . .
C1F5 O2F5 Ag10 102.4(12) . .
O1F5 C1F5 O2F5 131.8(14) . .
O1F5 C1F5 C2F5 110.8(11) . .
O2F5 C1F5 C2F5 117.1(12) . .
F3F5 C2F5 F1F5 106.8(12) . .
F3F5 C2F5 F2F5 105.7(10) . .
F1F5 C2F5 F2F5 106.7(12) . .
F3F5 C2F5 C1F5 112.2(13) . .
F1F5 C2F5 C1F5 113.9(11) . .
F2F5 C2F5 C1F5 111.1(13) . .
C1F6 O1F6 Ag6 130.9(12) . .
C3F6 O2F6 Ag7 112.8(15) . .
C1F6 O2F6 Ag7 111.0(7) . .
O1F6 C1F6 O2F6 127.2(15) . .
O1F6 C1F6 C2F6 117.5(12) . .
O2F6 C1F6 C2F6 115.3(11) . .
F2F6 C2F6 F1F6 106.9(12) . .
F2F6 C2F6 F3F6 105.7(11) . .
F1F6 C2F6 F3F6 105.8(11) . .
F2F6 C2F6 C1F6 115.2(13) . .
F1F6 C2F6 C1F6 109.2(10) . .
F3F6 C2F6 C1F6 113.3(12) . .
O2F6 C3F6 O3F6 138(4) . .
O2F6 C3F6 C4F6 111(3) . .
O3F6 C3F6 C4F6 111(4) . .
F4F6 C4F6 F6F6 107.8(16) . .
F4F6 C4F6 F5F6 106.2(16) . .
F6F6 C4F6 F5F6 105.4(16) . .
F4F6 C4F6 C3F6 116(2) . .
F6F6 C4F6 C3F6 109(3) . .
F5F6 C4F6 C3F6 112(3) . .
C1D1 O1D1 Ag12 129.6(12) . .
C4D1 O1D1 Ag12 102(2) . .
C1D1 O1D1 Ag11 105.7(8) . .
C4D1 O1D1 Ag11 149(3) . .
Ag12 O1D1 Ag11 69.83(19) . .
C1D1 N1D1 C3D1 125.1(12) . .
C4D1 N1D1 C6D1 126.0(19) . .
C4D1 N1D1 C5D1 122.6(17) . .
C6D1 N1D1 C5D1 111(3) . .
C1D1 N1D1 C2D1 119.2(11) . .
C3D1 N1D1 C2D1 115.3(14) . .
O1D1 C1D1 N1D1 125.9(11) . .
O1D1 C1D1 H1D1 117.1 . .
N1D1 C1D1 H1D1 117.1 . .
N1D1 C2D1 H2DA 109.5 . .
N1D1 C2D1 H2DB 109.5 . .
H2DA C2D1 H2DB 109.5 . .
N1D1 C2D1 H2DC 109.5 . .
H2DA C2D1 H2DC 109.5 . .
H2DB C2D1 H2DC 109.5 . .
N1D1 C3D1 H3DA 109.5 . .
N1D1 C3D1 H3DB 109.5 . .
H3DA C3D1 H3DB 109.5 . .
N1D1 C3D1 H3DC 109.5 . .
H3DA C3D1 H3DC 109.5 . .
H3DB C3D1 H3DC 109.5 . .
O1D1 C4D1 N1D1 125.5(15) . .
O1D1 C4D1 H4D1 117.2 . .
N1D1 C4D1 H4D1 117.2 . .
N1D1 C5D1 H5DA 109.5 . .
N1D1 C5D1 H5DB 109.5 . .
H5DA C5D1 H5DB 109.5 . .
N1D1 C5D1 H5DC 109.5 . .
H5DA C5D1 H5DC 109.5 . .
H5DB C5D1 H5DC 109.5 . .
N1D1 C6D1 H6DA 109.5 . .
N1D1 C6D1 H6DB 109.5 . .
H6DA C6D1 H6DB 109.5 . .
N1D1 C6D1 H6DC 109.5 . .
H6DA C6D1 H6DC 109.5 . .
H6DB C6D1 H6DC 109.5 . .
C1D2 O1D2 Ag14 122.7(12) . .
O1D2 C1D2 N1D2 131(2) . .
O1D2 C1D2 H1D2 114.6 . .
N1D2 C1D2 H1D2 114.6 . .
C1D2 N1D2 C3D2 121(2) . .
C1D2 N1D2 C2D2 119.4(18) . .
C3D2 N1D2 C2D2 120(2) . .
N1D2 C2D2 H2DD 109.5 . .
N1D2 C2D2 H2DE 109.5 . .
H2DD C2D2 H2DE 109.5 . .
N1D2 C2D2 H2DF 109.5 . .
H2DD C2D2 H2DF 109.5 . .
H2DE C2D2 H2DF 109.5 . .
N1D2 C3D2 H3DD 109.2 . .
N1D2 C3D2 H3DE 109.4 . .
H3DD C3D2 H3DE 109.5 . .
N1D2 C3D2 H3DF 109.8 . .
H3DD C3D2 H3DF 109.5 . .
H3DE C3D2 H3DF 109.5 . .
C1D3 O1D3 Ag14 123(3) . .
O1D3 C1D3 N1D3 121(4) . .
O1D3 C1D3 H1D3 119.5 . .
N1D3 C1D3 H1D3 119.5 . .
C1D3 N1D3 C2D3 123(4) . .
C1D3 N1D3 C3D3 115(4) . .
C2D3 N1D3 C3D3 122(4) . .
N1D3 C2D3 H2DG 109.5 . .
N1D3 C2D3 H2DH 109.5 . .
H2DG C2D3 H2DH 109.5 . .
N1D3 C2D3 H2DI 109.5 . .
H2DG C2D3 H2DI 109.5 . .
H2DH C2D3 H2DI 109.5 . .
N1D3 C3D3 H3DG 109.5 . .
N1D3 C3D3 H3DH 109.5 . .
H3DG C3D3 H3DH 109.5 . .
N1D3 C3D3 H3DI 109.5 . .
H3DG C3D3 H3DI 109.5 . .
H3DH C3D3 H3DI 109.5 . .
H3DJ C3D3 H3DK 109.5 . .
H3DJ C3D3 H3DL 109.5 . .
H3DK C3D3 H3DL 109.5 . .
O1D4 C1D4 N1D4 124(2) . .
O1D4 C1D4 H1D4 118.1 . .
N1D4 C1D4 H1D4 118.1 . .
C1D4 N1D4 C3D4 121.9(19) . .
C1D4 N1D4 C2D4 121.6(19) . .
C3D4 N1D4 C2D4 116(3) . .
N1D4 C2D4 H2DJ 109.5 . .
N1D4 C2D4 H2DK 109.5 . .
H2DJ C2D4 H2DK 109.5 . .
N1D4 C2D4 H2DL 109.5 . .
H2DJ C2D4 H2DL 109.5 . .
H2DK C2D4 H2DL 109.5 . .
N1D4 C3D4 H3DM 111.0 . .
N1D4 C3D4 H3DN 107.2 . .
H3DM C3D4 H3DN 109.5 . .
N1D4 C3D4 H3DO 110.2 . .
H3DM C3D4 H3DO 109.5 . .
H3DN C3D4 H3DO 109.5 . .
O1D5 C1D5 N1D5 126(3) . .
O1D5 C1D5 H1D5 116.9 . .
N1D5 C1D5 H1D5 116.9 . .
C1D5 N1D5 C2D5 121(2) . .
C1D5 N1D5 C3D5 125(2) . .
C2D5 N1D5 C3D5 114(2) . .
N1D5 C2D5 H2DM 109.5 . .
N1D5 C2D5 H2DN 109.5 . .
H2DM C2D5 H2DN 109.5 . .
N1D5 C2D5 H2DO 109.5 . .
H2DM C2D5 H2DO 109.5 . .
H2DN C2D5 H2DO 109.5 . .
N1D5 C3D5 H3DP 109.5 . .
N1D5 C3D5 H3DQ 109.5 . .
H3DP C3D5 H3DQ 109.5 . .
N1D5 C3D5 H3DR 109.5 . .
H3DP C3D5 H3DR 109.5 . .
H3DQ C3D5 H3DR 109.5 . .
O1D6 C1D6 N1D6 123.9(17) . .
O1D6 C1D6 H1D6 118.1 . .
N1D6 C1D6 H1D6 118.1 . .
C1D6 N1D6 C3D6 122.4(13) . .
C1D6 N1D6 C2D6 120.5(14) . .
C3D6 N1D6 C2D6 117.2(17) . .
N1D6 C2D6 H2DP 109.5 . .
N1D6 C2D6 H2DQ 109.5 . .
H2DP C2D6 H2DQ 109.5 . .
N1D6 C2D6 H2DR 109.5 . .
H2DP C2D6 H2DR 109.5 . .
H2DQ C2D6 H2DR 109.5 . .
N1D6 C3D6 H3DS 109.5 . .
N1D6 C3D6 H3DT 109.5 . .
H3DS C3D6 H3DT 109.5 . .
N1D6 C3D6 H3DU 109.5 . .
H3DS C3D6 H3DU 109.5 . .
H3DT C3D6 H3DU 109.5 . .
O1D7 C1D7 N1D7 127.1(14) . .
O1D7 C1D7 H1D7 116.5 . .
N1D7 C1D7 H1D7 116.5 . .
C1D7 N1D7 C2D7 124.9(14) . .
C1D7 N1D7 C3D7 122.0(15) . .
C2D7 N1D7 C3D7 112.8(16) . .
N1D7 C2D7 H2DS 109.5 . .
N1D7 C2D7 H2DT 109.5 . .
H2DS C2D7 H2DT 109.5 . .
N1D7 C2D7 H2DU 109.5 . .
H2DS C2D7 H2DU 109.5 . .
H2DT C2D7 H2DU 109.5 . .
N1D7 C3D7 H3DV 109.5 . .
N1D7 C3D7 H3DW 109.5 . .
H3DV C3D7 H3DW 109.5 . .
N1D7 C3D7 H3DX 109.5 . .
H3DV C3D7 H3DX 109.5 . .
H3DW C3D7 H3DX 109.5 . .
O1D8 C1D8 N1D8 125(2) . .
O1D8 C1D8 H1D8 117.5 . .
N1D8 C1D8 H1D8 117.5 . .
C1D8 N1D8 C3D8 124(2) . .
C1D8 N1D8 C2D8 124.2(19) . .
C3D8 N1D8 C2D8 111(2) . .
N1D8 C2D8 H2DV 109.5 . .
N1D8 C2D8 H2DW 109.5 . .
H2DV C2D8 H2DW 109.5 . .
N1D8 C2D8 H2DX 109.5 . .
H2DV C2D8 H2DX 109.5 . .
H2DW C2D8 H2DX 109.5 . .
N1D8 C3D8 H3DY 109.5 . .
N1D8 C3D8 H 109.5 . .
H3DY C3D8 H 109.5 . .
N1D8 C3D8 HA 109.5 . .
H3DY C3D8 HA 109.5 . .
H C3D8 HA 109.5 . .
O1D9 C1D9 N1D9 124.4(18) . .
O1D9 C1D9 H1D9 117.8 . .
N1D9 C1D9 H1D9 117.8 . .
C1D9 N1D9 C2D9 124.1(19) . .
C1D9 N1D9 C3D9 115.7(16) . .
C2D9 N1D9 C3D9 120.2(19) . .
N1D9 C2D9 H2DY 109.5 . .
N1D9 C2D9 HB 109.5 . .
H2DY C2D9 HB 109.5 . .
N1D9 C2D9 HC 109.5 . .
H2DY C2D9 HC 109.5 . .
HB C2D9 HC 109.5 . .
N1D9 C3D9 H3DZ 109.5 . .
N1D9 C3D9 HD 109.5 . .
H3DZ C3D9 HD 109.5 . .
N1D9 C3D9 HE 109.5 . .
H3DZ C3D9 HE 109.5 . .
HD C3D9 HE 109.5 . .
O1N N1N O3N 120.6(16) . .
O1N N1N O2N 119.6(16) . .
O3N N1N O2N 119.3(16) . .
N1N O2N Ag5B 133(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Ag6 2.7806(18) .
Cl1 Ag8 2.8143(18) .
Cl1 Ag3 2.9233(19) .
Cl1 Ag1 2.9360(18) .
Cl1 Ag4 2.9729(19) .
Cl1 Ag2 3.0346(17) .
Cl1 Ag7 3.2027(18) .
Cl1 Ag5B 3.749(4) .
Ag1 S4 2.403(2) .
Ag1 S1 2.486(2) .
Ag1 O1F1 2.709(7) .
Ag1 Ag2 2.9929(10) .
Ag1 Ag9 2.9973(12) .
Ag1 Ag4 3.2967(10) .
Ag2 S2 2.423(2) .
Ag2 S1 2.432(2) .
Ag2 O1F1 2.606(8) .
Ag2 Ag11 3.0116(10) .
Ag2 Ag10 3.1504(10) .
Ag2 Ag3 3.3811(10) .
Ag3 O2F1 2.450(8) .
Ag3 S2 2.4934(19) .
Ag3 S3 2.521(2) .
Ag3 Ag4 2.9860(9) .
Ag3 Ag13 3.0573(9) .
Ag3 Ag12 3.1635(10) .
Ag4 S4 2.403(2) .
Ag4 S3 2.436(2) .
Ag4 Ag15 3.0001(10) .
Ag4 Ag14 3.0351(10) .
Ag5A S5 2.338(3) .
Ag5A S6 2.430(2) .
Ag5A Ag9 3.130(2) .
Ag5A Ag6 3.236(2) .
Ag5A Ag10 3.339(2) .
Ag5A Ag8 3.361(3) .
Ag5B O2N 2.25(3) .
Ag5B S6 2.446(4) .
Ag5B S5 2.527(4) .
Ag5B Ag9 2.965(4) .
Ag5B Ag10 3.044(4) .
Ag6 S7 2.4731(19) .
Ag6 S6 2.4762(18) .
Ag6 O1F6 2.501(18) .
Ag6 Ag11 3.0059(9) .
Ag6 Ag7 3.1016(9) .
Ag6 Ag12 3.1678(10) .
Ag7 O2F6 2.399(8) .
Ag7 S8 2.4622(19) .
Ag7 S7 2.464(2) .
Ag7 Ag8 3.0780(9) .
Ag7 Ag13 3.5794(11) .
Ag7 Ag14 3.8112(12) .
Ag8 S5 2.375(2) .
Ag8 S8 2.434(2) .
Ag8 Ag15 2.9122(10) .
Ag9 N1A 2.286(7) .
Ag9 O1F5 2.372(13) .
Ag9 S5 2.501(2) .
Ag9 S1 2.525(2) .
Ag9 Ag10 3.9567(12) .
Ag10 N2B 2.258(7) 1_545
Ag10 S6 2.5047(19) .
Ag10 S1 2.542(2) .
Ag10 O1F2 3.054(8) .
Ag10 Ag11 3.2521(11) .
Ag10 O2F5 3.418(14) .
Ag11 O2F2 2.299(6) .
Ag11 S6 2.512(2) .
Ag11 S2 2.513(2) .
Ag11 O1D1 2.879(8) .
Ag11 Ag12 3.1177(10) .
Ag12 O1F3 2.321(19) .
Ag12 O3F3 2.37(2) .
Ag12 S7 2.490(2) .
Ag12 S2 2.500(2) .
Ag12 O1D1 2.548(8) .
Ag12 Ag13 3.0417(9) .
Ag13 N1B 2.332(7) .
Ag13 O2F3 2.445(7) .
Ag13 S7 2.499(2) .
Ag13 S3 2.527(2) .
Ag13 Ag14 4.0970(11) .
Ag14 O1F4 2.306(10) .
Ag14 O1D3 2.43(4) .
Ag14 S8 2.516(3) .
Ag14 O1D2 2.519(12) .
Ag14 S3 2.557(2) .
Ag14 Ag15 3.1845(10) .
Ag15 N2A 2.337(7) 2_456
Ag15 O2F4 2.412(7) .
Ag15 S8 2.5517(19) .
Ag15 S4 2.5756(19) .
S1 C11T 1.877(8) .
C11T C13T 1.516(8) .
C11T C14T 1.519(8) .
C11T C12T 1.525(8) .
C12T H12A 0.9800 .
C12T H12B 0.9800 .
C12T H12C 0.9800 .
C13T H13A 0.9800 .
C13T H13B 0.9800 .
C13T H13C 0.9800 .
C14T H14A 0.9800 .
C14T H14B 0.9800 .
C14T H14C 0.9800 .
S2 C21T 1.855(8) .
C21T C22T 1.520(8) .
C21T C23T 1.521(8) .
C21T C24T 1.521(8) .
C22T H22A 0.9800 .
C22T H22B 0.9800 .
C22T H22C 0.9800 .
C23T H23A 0.9800 .
C23T H23B 0.9800 .
C23T H23C 0.9800 .
C24T H24A 0.9800 .
C24T H24B 0.9800 .
C24T H24C 0.9800 .
S3 C31T 1.866(9) .
C31T C34T 1.510(9) .
C31T C33T 1.516(8) .
C31T C32T 1.517(8) .
C32T H32A 0.9800 .
C32T H32B 0.9800 .
C32T H32C 0.9800 .
C33T H33A 0.9800 .
C33T H33B 0.9800 .
C33T H33C 0.9800 .
C34T H34A 0.9800 .
C34T H34B 0.9800 .
C34T H34C 0.9800 .
S4 C41T 1.877(9) .
C41T C43T 1.504(9) .
C41T C42T 1.520(9) .
C41T C44T 1.523(9) .
C42T H42A 0.9800 .
C42T H42B 0.9800 .
C42T H42C 0.9800 .
C43T H43A 0.9800 .
C43T H43B 0.9800 .
C43T H43C 0.9800 .
C44T H44A 0.9800 .
C44T H44B 0.9800 .
C44T H44C 0.9800 .
S5 C51T 1.868(10) .
C51T C52T 1.515(7) .
C51T C56T 1.516(10) .
C51T C53T 1.516(7) .
C51T C55T 1.521(10) .
C51T C57T 1.525(10) .
C51T C54T 1.526(7) .
C52T H52A 0.9800 .
C52T H52B 0.9800 .
C52T H52C 0.9800 .
C53T H53A 0.9800 .
C53T H53B 0.9800 .
C53T H53C 0.9800 .
C54T H54A 0.9800 .
C54T H54B 0.9800 .
C54T H54C 0.9800 .
C55T H55A 0.9800 .
C55T H55B 0.9800 .
C55T H55C 0.9800 .
C56T H56A 0.9800 .
C56T H56B 0.9800 .
C56T H56C 0.9800 .
C57T H57A 0.9803 .
C57T H57B 0.9798 .
C57T H57C 0.9798 .
S6 C61T 1.877(8) .
C61T C62T 1.514(8) .
C61T C63T 1.515(8) .
C61T C64T 1.518(8) .
C62T H62A 0.9800 .
C62T H62B 0.9800 .
C62T H62C 0.9800 .
C63T H63A 0.9800 .
C63T H63B 0.9800 .
C63T H63C 0.9800 .
C64T H64A 0.9800 .
C64T H64B 0.9800 .
C64T H64C 0.9800 .
S7 C71T 1.861(8) .
C71T C72T 1.508(9) .
C71T C74T 1.510(8) .
C71T C73T 1.516(8) .
C72T H72A 0.9800 .
C72T H72B 0.9800 .
C72T H72C 0.9800 .
C73T H73A 0.9800 .
C73T H73B 0.9800 .
C73T H73C 0.9800 .
C74T H74A 0.9800 .
C74T H74B 0.9800 .
C74T H74C 0.9800 .
S8 C81T 1.870(8) .
C81T C82T 1.512(9) .
C81T C84T 1.512(8) .
C81T C83T 1.524(9) .
C82T H82A 0.9800 .
C82T H82B 0.9800 .
C82T H82C 0.9800 .
C83T H83A 0.9800 .
C83T H83B 0.9800 .
C83T H83C 0.9800 .
C84T H84A 0.9800 .
C84T H84B 0.9800 .
C84T H84C 0.9800 .
N1A C1A 1.327(15) .
N1A C5A 1.328(14) .
C1A C2A 1.383(13) .
C1A H1A 0.9500 .
C2A C3A 1.373(14) .
C2A H2A 0.9500 .
C3A C4A 1.379(14) .
C3A C8A 1.489(11) .
C4A C5A 1.381(12) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C6A N2A 1.320(13) .
C6A C7A 1.387(12) .
C6A H6A 0.9500 .
C7A C8A 1.398(13) .
C7A H7A 0.9500 .
C8A C9A 1.398(14) .
C9A C10A 1.386(12) .
C9A H9A 0.9500 .
C10A N2A 1.329(13) .
C10A H10A 0.9500 .
N1B C5B 1.315(13) .
N1B C1B 1.327(13) .
C1B C2B 1.375(12) .
C1B H1B 0.9500 .
C2B C3B 1.397(13) .
C2B H2B 0.9500 .
C3B C4B 1.371(13) .
C3B C8B 1.483(11) .
C4B C5B 1.391(12) .
C4B H4B 0.9500 .
C5B H5B 0.9500 .
C6B N2B 1.329(12) .
C6B C7B 1.381(11) .
C6B H6B 0.9500 .
C7B C8B 1.402(12) .
C7B H7B 0.9500 .
C8B C9B 1.378(13) .
C9B C10B 1.381(12) .
C9B H9B 0.9500 .
C10B N2B 1.323(12) .
C10B H10B 0.9500 .
O1F1 C1F1 1.225(8) .
O2F1 C1F1 1.233(8) .
C1F1 C2F1 1.520(12) .
C2F1 F3F1 1.315(8) .
C2F1 F5F1 1.319(9) .
C2F1 F4F1 1.324(9) .
C2F1 F6F1 1.331(10) .
C2F1 F2F1 1.331(9) .
C2F1 F1F1 1.340(9) .
O1F2 C1F2 1.224(8) .
O2F2 C1F2 1.236(8) .
C1F2 C2F2 1.540(12) .
C2F2 F2F2 1.320(9) .
C2F2 F1F2 1.319(8) .
C2F2 F6F2 1.325(10) .
C2F2 F5F2 1.326(10) .
C2F2 F4F2 1.333(10) .
C2F2 F3F2 1.335(9) .
O1F3 C1F3 1.236(9) .
O2F3 C3F3 1.208(9) .
O2F3 C1F3 1.252(9) .
O3F3 C3F3 1.216(9) .
C1F3 C2F3 1.550(9) .
C2F3 F3F3 1.324(9) .
C2F3 F2F3 1.329(9) .
C2F3 F1F3 1.331(9) .
C3F3 C4F3 1.534(10) .
C4F3 F6F3 1.315(9) .
C4F3 F5F3 1.321(10) .
C4F3 F4F3 1.325(10) .
O1F4 C1F4 1.215(14) .
O2F4 C1F4 1.197(13) .
C1F4 C2F4 1.529(9) .
C2F4 F3F4 1.28(2) .
C2F4 F1F4 1.352(19) .
C2F4 F2F4 1.39(2) .
O1F5 C1F5 1.227(9) .
O2F5 C1F5 1.238(9) .
C1F5 C2F5 1.533(9) .
C2F5 F3F5 1.319(9) .
C2F5 F1F5 1.320(9) .
C2F5 F2F5 1.327(9) .
O1F6 C1F6 1.223(9) .
O2F6 C3F6 1.21(4) .
O2F6 C1F6 1.226(9) .
O3F6 C3F6 1.230(10) .
C1F6 C2F6 1.537(9) .
C2F6 F2F6 1.327(9) .
C2F6 F1F6 1.328(9) .
C2F6 F3F6 1.334(9) .
C3F6 C4F6 1.539(10) .
C4F6 F4F6 1.325(10) .
C4F6 F6F6 1.326(10) .
C4F6 F5F6 1.329(10) .
O1D1 C1D1 1.224(9) .
O1D1 C4D1 1.230(10) .
N1D1 C4D1 1.311(10) .
N1D1 C1D1 1.313(8) .
N1D1 C3D1 1.429(9) .
N1D1 C6D1 1.435(10) .
N1D1 C5D1 1.442(10) .
N1D1 C2D1 1.456(9) .
C1D1 H1D1 0.9500 .
C2D1 H2DA 0.9800 .
C2D1 H2DB 0.9800 .
C2D1 H2DC 0.9800 .
C3D1 H3DA 0.9800 .
C3D1 H3DB 0.9800 .
C3D1 H3DC 0.9800 .
C4D1 H4D1 0.9500 .
C5D1 H5DA 0.9800 .
C5D1 H5DB 0.9800 .
C5D1 H5DC 0.9800 .
C6D1 H6DA 0.9800 .
C6D1 H6DB 0.9800 .
C6D1 H6DC 0.9800 .
O1D2 C1D2 1.20(2) .
C1D2 N1D2 1.37(2) .
C1D2 H1D2 0.9500 .
N1D2 C3D2 1.43(3) .
N1D2 C2D2 1.45(3) .
C2D2 H2DD 0.9800 .
C2D2 H2DE 0.9800 .
C2D2 H2DF 0.9800 .
C3D2 H3DD 0.9799 .
C3D2 H3DE 0.9800 .
C3D2 H3DF 0.9800 .
O1D3 C1D3 1.224(10) .
C1D3 N1D3 1.314(10) .
C1D3 H1D3 0.9500 .
N1D3 C2D3 1.438(10) .
N1D3 C3D3 1.439(10) .
C2D3 H2DG 0.9800 .
C2D3 H2DH 0.9800 .
C2D3 H2DI 0.9800 .
C3D3 H3DG 0.9800 .
C3D3 H3DH 0.9800 .
C3D3 H3DI 0.9800 .
C3D3 H3DJ 0.9800 .
C3D3 H3DK 0.9800 .
C3D3 H3DL 0.9800 .
O1D4 C1D4 1.231(10) .
C1D4 N1D4 1.322(10) .
C1D4 H1D4 0.9500 .
N1D4 C3D4 1.440(10) .
N1D4 C2D4 1.440(10) .
C2D4 H2DJ 0.9800 .
C2D4 H2DK 0.9800 .
C2D4 H2DL 0.9800 .
C3D4 H3DM 0.9804 .
C3D4 H3DN 0.9801 .
C3D4 H3DO 0.9800 .
O1D5 C1D5 1.231(10) .
C1D5 N1D5 1.319(10) .
C1D5 H1D5 0.9500 .
N1D5 C2D5 1.433(10) .
N1D5 C3D5 1.443(10) .
C2D5 H2DM 0.9800 .
C2D5 H2DN 0.9800 .
C2D5 H2DO 0.9800 .
C3D5 H3DP 0.9800 .
C3D5 H3DQ 0.9800 .
C3D5 H3DR 0.9800 .
O1D6 C1D6 1.229(10) .
C1D6 N1D6 1.322(9) .
C1D6 H1D6 0.9500 .
N1D6 C3D6 1.438(9) .
N1D6 C2D6 1.441(10) .
C2D6 H2DP 0.9800 .
C2D6 H2DQ 0.9800 .
C2D6 H2DR 0.9800 .
C3D6 H3DS 0.9800 .
C3D6 H3DT 0.9800 .
C3D6 H3DU 0.9800 .
O1D7 C1D7 1.214(9) .
C1D7 N1D7 1.315(9) .
C1D7 H1D7 0.9500 .
N1D7 C2D7 1.416(9) .
N1D7 C3D7 1.452(9) .
C2D7 H2DS 0.9800 .
C2D7 H2DT 0.9800 .
C2D7 H2DU 0.9800 .
C3D7 H3DV 0.9800 .
C3D7 H3DW 0.9800 .
C3D7 H3DX 0.9800 .
O1D8 C1D8 1.236(10) .
C1D8 N1D8 1.326(10) .
C1D8 H1D8 0.9500 .
N1D8 C3D8 1.437(10) .
N1D8 C2D8 1.450(10) .
C2D8 H2DV 0.9800 .
C2D8 H2DW 0.9800 .
C2D8 H2DX 0.9800 .
C3D8 H3DY 0.9800 .
C3D8 H 0.9800 .
C3D8 HA 0.9800 .
O1D9 C1D9 1.217(10) .
C1D9 N1D9 1.299(10) .
C1D9 H1D9 0.9500 .
N1D9 C2D9 1.444(10) .
N1D9 C3D9 1.445(10) .
C2D9 H2DY 0.9800 .
C2D9 HB 0.9800 .
C2D9 HC 0.9800 .
C3D9 H3DZ 0.9800 .
C3D9 HD 0.9800 .
C3D9 HE 0.9800 .
N1N O1N 1.237(9) .
N1N O3N 1.242(9) .
N1N O2N 1.245(9) .
