#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:18:30 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266122 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/04/7060495.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_7060495
loop_
_publ_author_name
'Han, Chu-Xia'
'Shao, Zi-Mo'
'Li, Li'
'Zhou, Kun'
'Xue, Chun-Hui'
'Chen, Bao-Kuan'
'Ji, Jiu-Yu'
'Bi, Yan-Feng'
_publ_section_title
;
 Trinuclear cationic silver nanoclusters based-on bis-(phosphine) ligands
 and stabilized by CF3SO3− anions
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7555
_journal_page_last               7563
_journal_paper_doi               10.1039/D1NJ00873K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C85 H87 Ag3 Cl2 F3 N3 O6 P6 S'
_chemical_formula_weight         1915.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.853(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7589(14)
_cell_length_b                   23.1840(16)
_cell_length_c                   18.9443(15)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.9743
_cell_measurement_theta_min      2.3298
_cell_volume                     8647.1(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'DIAMOND, Vers. 3.2h (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75082
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         15350
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²+9.7158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12051
_reflns_number_total             15350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00873k2.cif
_cod_data_source_block           Ag3_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060493--7060495.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060495
_shelx_shelxl_version_number     2017/1
_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   0.873
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Ag1 Ag 0.90476(2) 0.50900(2) 0.20919(2) 0.04153(9) Uani 1 1 d . . . . .
Ag2 Ag 0.75756(2) 0.44369(2) 0.24388(2) 0.04143(8) Uani 1 1 d . . . . .
Ag3 Ag 0.89521(2) 0.37786(2) 0.30511(2) 0.04279(9) Uani 1 1 d . . . . .
P1 P 0.82701(5) 0.57528(4) 0.14105(5) 0.0343(2) Uani 1 1 d . . . . .
P2 P 0.69950(4) 0.49937(4) 0.14698(5) 0.0328(2) Uani 1 1 d . . . . .
P3 P 0.69623(4) 0.39592(4) 0.33362(5) 0.0332(2) Uani 1 1 d . . . . .
P4 P 0.81915(4) 0.31750(4) 0.36859(5) 0.0333(2) Uani 1 1 d . . . . .
P5 P 1.01722(4) 0.36838(4) 0.29209(5) 0.0335(2) Uani 1 1 d . . . . .
P6 P 1.02835(4) 0.49118(4) 0.22592(5) 0.0336(2) Uani 1 1 d . . . . .
Cl1 Cl 0.86164(5) 0.48663(4) 0.34007(5) 0.0424(2) Uani 1 1 d . . . . .
Cl2 Cl 0.85712(5) 0.40128(4) 0.16733(5) 0.0406(2) Uani 1 1 d . . . . .
C1 C 0.75639(17) 0.53722(15) 0.09166(19) 0.0367(8) Uani 1 1 d . . . . .
H1A H 0.730058 0.564962 0.062489 0.044 Uiso 1 1 calc R U . . .
H1B H 0.775033 0.509528 0.060173 0.044 Uiso 1 1 calc R U . . .
C2 C 0.86383(18) 0.61395(15) 0.0697(2) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.9335(2) 0.62195(18) 0.0746(2) 0.0552(11) Uani 1 1 d . . . . .
H3 H 0.959855 0.608844 0.114339 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9641(2) 0.6493(2) 0.0207(3) 0.0696(14) Uani 1 1 d . . . . .
H4 H 1.010891 0.655086 0.024542 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9256(2) 0.6679(2) -0.0382(3) 0.0658(13) Uani 1 1 d . . . . .
H5 H 0.946539 0.685687 -0.074631 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8571(3) 0.6606(2) -0.0444(3) 0.0701(14) Uani 1 1 d . . . . .
H6 H 0.831170 0.673476 -0.084587 0.084 Uiso 1 1 calc R U . . .
C7 C 0.8266(2) 0.6338(2) 0.0101(2) 0.0614(12) Uani 1 1 d . . . . .
H7 H 0.779660 0.629169 0.006218 0.074 Uiso 1 1 calc R U . . .
C8 C 0.78463(19) 0.62910(16) 0.1910(2) 0.0415(9) Uani 1 1 d . . . . .
C9 C 0.7646(3) 0.68249(18) 0.1645(3) 0.0644(13) Uani 1 1 d . . . . .
H9 H 0.776186 0.693758 0.119927 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7275(3) 0.7192(2) 0.2036(3) 0.0891(18) Uani 1 1 d . . . . .
H10 H 0.714059 0.754821 0.184817 0.107 Uiso 1 1 calc R U . . .
C11 C 0.7103(3) 0.7041(2) 0.2692(3) 0.0823(17) Uani 1 1 d . . . . .
H11 H 0.684779 0.728978 0.294845 0.099 Uiso 1 1 calc R U . . .
C12 C 0.7311(3) 0.6520(2) 0.2969(3) 0.0714(14) Uani 1 1 d . . . . .
H12 H 0.719842 0.641595 0.341807 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7686(2) 0.61452(18) 0.2591(2) 0.0525(10) Uani 1 1 d . . . . .
H13 H 0.783133 0.579529 0.278977 0.063 Uiso 1 1 calc R U . . .
C14 C 0.63423(18) 0.55043(15) 0.1668(2) 0.0379(8) Uani 1 1 d . . . . .
C15 C 0.6137(2) 0.59631(17) 0.1240(2) 0.0503(10) Uani 1 1 d . . . . .
H15 H 0.635159 0.603558 0.083060 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5616(2) 0.6315(2) 0.1416(3) 0.0647(13) Uani 1 1 d . . . . .
H16 H 0.548754 0.662699 0.112653 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5288(3) 0.6216(2) 0.2002(3) 0.0780(16) Uani 1 1 d . . . . .
H17 H 0.493293 0.645425 0.211221 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5484(3) 0.5760(3) 0.2431(3) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.525918 0.568529 0.283348 0.112 Uiso 1 1 calc R U . . .
C19 C 0.6018(2) 0.5407(2) 0.2265(3) 0.0689(14) Uani 1 1 d . . . . .
H19 H 0.615535 0.510329 0.256414 0.083 Uiso 1 1 calc R U . . .
C20 C 0.65544(18) 0.44973(15) 0.08381(19) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.6915(2) 0.40452(19) 0.0593(2) 0.0570(11) Uani 1 1 d . . . . .
H21 H 0.737723 0.401523 0.072598 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6602(3) 0.3633(2) 0.0150(3) 0.0752(15) Uani 1 1 d . . . . .
H22 H 0.685179 0.332984 -0.001815 0.090 Uiso 1 1 calc R U . . .
C23 C 0.5922(3) 0.3676(2) -0.0038(3) 0.0834(17) Uani 1 1 d . . . . .
H23 H 0.570628 0.339805 -0.033079 0.100 Uiso 1 1 calc R U . . .
C24 C 0.5563(3) 0.4116(3) 0.0198(3) 0.0860(18) Uani 1 1 d . . . . .
H24 H 0.510054 0.414256 0.006116 0.103 Uiso 1 1 calc R U . . .
C25 C 0.5868(2) 0.4529(2) 0.0638(3) 0.0625(12) Uani 1 1 d . . . . .
H25 H 0.561163 0.482992 0.080044 0.075 Uiso 1 1 calc R U . . .
C26 C 0.74886(17) 0.35721(15) 0.40245(18) 0.0350(8) Uani 1 1 d . . . . .
H26A H 0.767114 0.384711 0.437667 0.042 Uiso 1 1 calc R U . . .
H26B H 0.720436 0.330356 0.425801 0.042 Uiso 1 1 calc R U . . .
C27 C 0.65511(19) 0.45062(16) 0.3856(2) 0.0416(9) Uani 1 1 d . . . . .
C28 C 0.6954(2) 0.49142(18) 0.4211(3) 0.0587(12) Uani 1 1 d . . . . .
H28 H 0.742316 0.489641 0.420090 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6668(3) 0.5349(2) 0.4583(3) 0.0812(16) Uani 1 1 d . . . . .
H29 H 0.694572 0.561717 0.483126 0.097 Uiso 1 1 calc R U . . .
C30 C 0.5978(3) 0.5388(2) 0.4587(3) 0.0838(17) Uani 1 1 d . . . . .
H30 H 0.578753 0.568397 0.483638 0.101 Uiso 1 1 calc R U . . .
C31 C 0.5577(3) 0.5002(2) 0.4234(3) 0.0754(15) Uani 1 1 d . . . . .
H31 H 0.510825 0.503149 0.423912 0.090 Uiso 1 1 calc R U . . .
C32 C 0.5855(2) 0.45519(19) 0.3856(2) 0.0565(11) Uani 1 1 d . . . . .
H32 H 0.557205 0.428712 0.360800 0.068 Uiso 1 1 calc R U . . .
C33 C 0.62793(17) 0.34722(16) 0.3038(2) 0.0410(9) Uani 1 1 d . . . . .
C34 C 0.6068(2) 0.3461(2) 0.2323(3) 0.0588(11) Uani 1 1 d . . . . .
H34 H 0.629630 0.368058 0.200807 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5521(3) 0.3126(2) 0.2073(3) 0.0781(15) Uani 1 1 d . . . . .
H35 H 0.537040 0.312894 0.159469 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5203(3) 0.2790(2) 0.2541(4) 0.0794(17) Uani 1 1 d . . . . .
H36 H 0.484227 0.255589 0.237293 0.095 Uiso 1 1 calc R U . . .
C37 C 0.5403(2) 0.2791(2) 0.3244(3) 0.0704(14) Uani 1 1 d . . . . .
H37 H 0.518158 0.256019 0.355324 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5937(2) 0.31370(18) 0.3498(3) 0.0568(11) Uani 1 1 d . . . . .
H38 H 0.606815 0.314545 0.398069 0.068 Uiso 1 1 calc R U . . .
C39 C 0.78007(19) 0.25715(16) 0.3196(2) 0.0411(9) Uani 1 1 d . . . . .
C40 C 0.7281(2) 0.22381(18) 0.3435(2) 0.0561(11) Uani 1 1 d . . . . .
H40 H 0.709865 0.233490 0.385570 0.067 Uiso 1 1 calc R U . . .
C41 C 0.7034(3) 0.1765(2) 0.3053(3) 0.0745(15) Uani 1 1 d . . . . .
H41 H 0.668874 0.154331 0.321896 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7298(3) 0.1622(3) 0.2430(3) 0.0938(19) Uani 1 1 d . . . . .
H42 H 0.713351 0.130065 0.217749 0.113 Uiso 1 1 calc R U . . .
C43 C 0.7795(4) 0.1944(3) 0.2179(3) 0.102(2) Uani 1 1 d . . . . .
H43 H 0.796960 0.184543 0.175395 0.122 Uiso 1 1 calc R U . . .
C44 C 0.8048(3) 0.2428(2) 0.2561(2) 0.0707(14) Uani 1 1 d . . . . .
H44 H 0.838387 0.265392 0.238371 0.085 Uiso 1 1 calc R U . . .
C45 C 0.85923(18) 0.28677(15) 0.45022(19) 0.0365(8) Uani 1 1 d . . . . .
C46 C 0.8246(2) 0.2550(2) 0.4973(2) 0.0634(13) Uani 1 1 d . . . . .
H46 H 0.778498 0.247563 0.487241 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8577(3) 0.2341(2) 0.5592(3) 0.0708(14) Uani 1 1 d . . . . .
H47 H 0.834208 0.211425 0.589500 0.085 Uiso 1 1 calc R U . . .
C48 C 0.9244(3) 0.2466(2) 0.5763(2) 0.0671(14) Uani 1 1 d . . . . .
H48 H 0.946161 0.233314 0.618657 0.081 Uiso 1 1 calc R U . . .
C49 C 0.9591(2) 0.2784(2) 0.5313(3) 0.0654(13) Uani 1 1 d . . . . .
H49 H 1.004693 0.286794 0.542812 0.078 Uiso 1 1 calc R U . . .
C50 C 0.9270(2) 0.29859(17) 0.4682(2) 0.0478(10) Uani 1 1 d . . . . .
H50 H 0.951317 0.320274 0.437674 0.057 Uiso 1 1 calc R U . . .
C51 C 1.05370(17) 0.41494(14) 0.22629(19) 0.0356(8) Uani 1 1 d . . . . .
H51A H 1.102793 0.413074 0.234251 0.043 Uiso 1 1 calc R U . . .
H51B H 1.041244 0.399121 0.179590 0.043 Uiso 1 1 calc R U . . .
C52 C 1.03859(18) 0.29671(15) 0.26129(19) 0.0380(8) Uani 1 1 d . . . . .
C53 C 0.9974(2) 0.25107(17) 0.2766(3) 0.0567(11) Uani 1 1 d . . . . .
H53 H 0.960534 0.257252 0.302993 0.068 Uiso 1 1 calc R U . . .
C54 C 1.0109(3) 0.19578(19) 0.2526(3) 0.0735(15) Uani 1 1 d . . . . .
H54 H 0.983221 0.165201 0.263687 0.088 Uiso 1 1 calc R U . . .
C55 C 1.0639(3) 0.18620(19) 0.2132(3) 0.0697(14) Uani 1 1 d . . . . .
H55 H 1.072142 0.149314 0.196625 0.084 Uiso 1 1 calc R U . . .
C56 C 1.1048(2) 0.23045(19) 0.1981(3) 0.0639(13) Uani 1 1 d . . . . .
H56 H 1.141414 0.223634 0.171424 0.077 Uiso 1 1 calc R U . . .
C57 C 1.0930(2) 0.28592(17) 0.2217(2) 0.0519(10) Uani 1 1 d . . . . .
H57 H 1.121616 0.315896 0.210906 0.062 Uiso 1 1 calc R U . . .
C58 C 1.06941(19) 0.37674(17) 0.3755(2) 0.0443(9) Uani 1 1 d . . . . .
C59 C 1.1235(2) 0.3423(3) 0.3963(3) 0.0817(17) Uani 1 1 d . . . . .
H59 H 1.137454 0.313909 0.366124 0.098 Uiso 1 1 calc R U . . .
C60 C 1.1580(3) 0.3500(4) 0.4635(4) 0.123(3) Uani 1 1 d . . . . .
H60 H 1.194908 0.326622 0.477590 0.147 Uiso 1 1 calc R U . . .
C61 C 1.1382(3) 0.3909(4) 0.5077(3) 0.102(2) Uani 1 1 d . . . . .
H61 H 1.161719 0.395707 0.551903 0.123 Uiso 1 1 calc R U . . .
C62 C 1.0844(3) 0.4250(3) 0.4884(3) 0.0836(17) Uani 1 1 d . . . . .
H62 H 1.071398 0.453449 0.519159 0.100 Uiso 1 1 calc R U . . .
C63 C 1.0487(2) 0.4177(2) 0.4233(2) 0.0583(11) Uani 1 1 d . . . . .
H63 H 1.010626 0.440269 0.411022 0.070 Uiso 1 1 calc R U . . .
C64 C 1.07467(19) 0.52117(15) 0.3040(2) 0.0409(9) Uani 1 1 d . . . . .
C65 C 1.1437(2) 0.51175(19) 0.3186(3) 0.0587(12) Uani 1 1 d . . . . .
H65 H 1.167248 0.489214 0.288280 0.070 Uiso 1 1 calc R U . . .
C66 C 1.1773(3) 0.5359(3) 0.3781(3) 0.0917(19) Uani 1 1 d . . . . .
H66 H 1.223403 0.529069 0.388783 0.110 Uiso 1 1 calc R U . . .
C67 C 1.1420(4) 0.5700(3) 0.4216(4) 0.109(2) Uani 1 1 d . . . . .
H67 H 1.165024 0.587557 0.460806 0.130 Uiso 1 1 calc R U . . .
C68 C 1.0743(4) 0.5786(3) 0.4084(3) 0.097(2) Uani 1 1 d . . . . .
H68 H 1.050774 0.600816 0.439137 0.116 Uiso 1 1 calc R U . . .
C69 C 1.0406(3) 0.55440(19) 0.3495(2) 0.0606(12) Uani 1 1 d . . . . .
H69 H 0.994200 0.560513 0.340256 0.073 Uiso 1 1 calc R U . . .
C70 C 1.07295(17) 0.52082(15) 0.1530(2) 0.0381(8) Uani 1 1 d . . . . .
C71 C 1.0658(2) 0.49555(18) 0.0872(2) 0.0532(11) Uani 1 1 d . . . . .
H71 H 1.042374 0.460854 0.081046 0.064 Uiso 1 1 calc R U . . .
C72 C 1.0931(3) 0.5213(2) 0.0295(2) 0.0668(13) Uani 1 1 d . . . . .
H72 H 1.087686 0.503747 -0.014809 0.080 Uiso 1 1 calc R U . . .
C73 C 1.1276(2) 0.5720(2) 0.0376(3) 0.0692(14) Uani 1 1 d . . . . .
H73 H 1.145820 0.589159 -0.000924 0.083 Uiso 1 1 calc R U . . .
C74 C 1.1354(2) 0.5976(2) 0.1027(3) 0.0718(14) Uani 1 1 d . . . . .
H74 H 1.158908 0.632327 0.108224 0.086 Uiso 1 1 calc R U . . .
C75 C 1.1086(2) 0.57247(19) 0.1607(2) 0.0559(11) Uani 1 1 d . . . . .
H75 H 1.114461 0.590198 0.204799 0.067 Uiso 1 1 calc R U . . .
S1 S 0.38864(10) 0.29432(8) 0.05428(10) 0.1016(5) Uani 1 1 d . U . . .
O1 O 0.4541(3) 0.2859(4) 0.0196(4) 0.239(4) Uani 1 1 d . . . . .
O2 O 0.3507(3) 0.3416(2) 0.0251(3) 0.163(2) Uani 1 1 d . . . . .
O3 O 0.3958(3) 0.2845(3) 0.1264(3) 0.173(3) Uani 1 1 d . . . . .
C76 C 0.3516(7) 0.2354(5) 0.0190(6) 0.164(4) Uani 1 1 d . U . . .
F1 F 0.3699(5) 0.1867(2) 0.0370(4) 0.253(4) Uani 1 1 d . U . . .
F2 F 0.2845(4) 0.2381(4) 0.0481(4) 0.246(4) Uani 1 1 d . U . . .
F3 F 0.3372(5) 0.2360(3) -0.0492(3) 0.265(4) Uani 1 1 d . U . . .
O4 O 0.6610(2) 0.28255(17) 0.5143(2) 0.0972(13) Uani 1 1 d . . . . .
N1 N 0.6016(2) 0.33894(19) 0.5828(2) 0.0765(12) Uani 1 1 d . . . . .
C77 C 0.6197(3) 0.2903(3) 0.5563(3) 0.095(2) Uani 1 1 d . . . . .
H77 H 0.598136 0.257542 0.571627 0.115 Uiso 1 1 calc R U . . .
C78 C 0.6352(5) 0.3904(3) 0.5661(4) 0.129(3) Uani 1 1 d . . . . .
H78A H 0.680972 0.381667 0.556354 0.193 Uiso 1 1 calc R U . . .
H78B H 0.635786 0.416479 0.605541 0.193 Uiso 1 1 calc R U . . .
H78C H 0.611662 0.407949 0.525244 0.193 Uiso 1 1 calc R U . . .
C79 C 0.5490(5) 0.3442(4) 0.6308(5) 0.170(4) Uani 1 1 d . . . . .
H79A H 0.515007 0.315226 0.619906 0.256 Uiso 1 1 calc R U . . .
H79B H 0.528549 0.381754 0.625694 0.256 Uiso 1 1 calc R U . . .
H79C H 0.568309 0.339278 0.678581 0.256 Uiso 1 1 calc R U . . .
O5 O 0.2183(2) 0.3913(2) 0.2275(3) 0.1248(18) Uani 1 1 d . . . . .
N2 N 0.3205(2) 0.3799(2) 0.2915(3) 0.0906(15) Uani 1 1 d . . . . .
C80 C 0.2763(3) 0.3749(2) 0.2329(4) 0.095(2) Uani 1 1 d . . . . .
H80 H 0.292202 0.357121 0.193531 0.114 Uiso 1 1 calc R U . . .
C81 C 0.3006(5) 0.4053(4) 0.3539(4) 0.144(3) Uani 1 1 d . . . . .
H81A H 0.323568 0.441467 0.361748 0.216 Uiso 1 1 calc R U . . .
H81B H 0.312150 0.380065 0.393306 0.216 Uiso 1 1 calc R U . . .
H81C H 0.252390 0.411584 0.349267 0.216 Uiso 1 1 calc R U . . .
C82 C 0.3896(3) 0.3625(4) 0.2901(5) 0.159(4) Uani 1 1 d . . . . .
H82A H 0.400741 0.335184 0.327265 0.238 Uiso 1 1 calc R U . . .
H82B H 0.418543 0.395670 0.296800 0.238 Uiso 1 1 calc R U . . .
H82C H 0.395930 0.345108 0.245137 0.238 Uiso 1 1 calc R U . . .
O6 O 0.3667(5) 0.5283(3) 0.2735(4) 0.195(4) Uani 1 1 d . . . . .
N3 N 0.3448(4) 0.4955(3) 0.1609(4) 0.118(2) Uani 1 1 d . . . . .
C83 C 0.3320(8) 0.5155(4) 0.2222(7) 0.208(7) Uani 1 1 d . . . . .
H83 H 0.285907 0.520861 0.226649 0.249 Uiso 1 1 calc R U . . .
C84 C 0.4106(7) 0.4789(6) 0.1438(9) 0.285(9) Uani 1 1 d . . . . .
H84A H 0.425723 0.504654 0.108699 0.428 Uiso 1 1 calc R U . . .
H84B H 0.409096 0.440236 0.125515 0.428 Uiso 1 1 calc R U . . .
H84C H 0.441615 0.480518 0.185616 0.428 Uiso 1 1 calc R U . . .
C85 C 0.2932(7) 0.4848(6) 0.1099(6) 0.247(7) Uani 1 1 d . . . . .
H85A H 0.284222 0.444153 0.107542 0.370 Uiso 1 1 calc R U . . .
H85B H 0.305983 0.498029 0.064861 0.370 Uiso 1 1 calc R U . . .
H85C H 0.253045 0.504868 0.121435 0.370 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P6 137.60(3) . . ?
P1 Ag1 Cl1 111.41(3) . . ?
P6 Ag1 Cl1 103.42(3) . . ?
P1 Ag1 Cl2 103.39(3) . . ?
P6 Ag1 Cl2 101.23(3) . . ?
Cl1 Ag1 Cl2 87.94(3) . . ?
P3 Ag2 P2 122.25(3) . . ?
P3 Ag2 Cl2 129.17(3) . . ?
P2 Ag2 Cl2 96.02(3) . . ?
P3 Ag2 Cl1 95.07(3) . . ?
P2 Ag2 Cl1 124.73(3) . . ?
Cl2 Ag2 Cl1 87.21(3) . . ?
P3 Ag2 Ag3 89.32(2) . . ?
P2 Ag2 Ag3 147.24(2) . . ?
Cl2 Ag2 Ag3 53.11(2) . . ?
Cl1 Ag2 Ag3 52.42(2) . . ?
P4 Ag3 P5 130.44(3) . . ?
P4 Ag3 Cl1 103.87(3) . . ?
P5 Ag3 Cl1 111.81(3) . . ?
P4 Ag3 Cl2 117.17(3) . . ?
P5 Ag3 Cl2 96.68(3) . . ?
Cl1 Ag3 Cl2 89.72(3) . . ?
P4 Ag3 Ag2 85.04(2) . . ?
P5 Ag3 Ag2 143.78(2) . . ?
Cl1 Ag3 Ag2 55.50(2) . . ?
Cl2 Ag3 Ag2 53.53(2) . . ?
C8 P1 C2 106.22(17) . . ?
C8 P1 C1 103.41(17) . . ?
C2 P1 C1 101.06(17) . . ?
C8 P1 Ag1 116.82(13) . . ?
C2 P1 Ag1 115.17(12) . . ?
C1 P1 Ag1 112.38(12) . . ?
C14 P2 C1 106.74(17) . . ?
C14 P2 C20 103.81(17) . . ?
C1 P2 C20 102.08(16) . . ?
C14 P2 Ag2 119.06(12) . . ?
C1 P2 Ag2 114.31(12) . . ?
C20 P2 Ag2 109.03(12) . . ?
C33 P3 C26 106.25(17) . . ?
C33 P3 C27 104.24(17) . . ?
C26 P3 C27 101.96(17) . . ?
C33 P3 Ag2 117.80(13) . . ?
C26 P3 Ag2 115.68(11) . . ?
C27 P3 Ag2 109.19(12) . . ?
C39 P4 C45 105.56(17) . . ?
C39 P4 C26 105.36(17) . . ?
C45 P4 C26 100.83(16) . . ?
C39 P4 Ag3 116.27(13) . . ?
C45 P4 Ag3 113.61(12) . . ?
C26 P4 Ag3 113.68(12) . . ?
C52 P5 C58 104.19(17) . . ?
C52 P5 C51 101.73(16) . . ?
C58 P5 C51 107.42(17) . . ?
C52 P5 Ag3 111.72(12) . . ?
C58 P5 Ag3 113.07(13) . . ?
C51 P5 Ag3 117.36(11) . . ?
C64 P6 C70 103.27(17) . . ?
C64 P6 C51 104.33(17) . . ?
C70 P6 C51 102.43(16) . . ?
C64 P6 Ag1 117.79(13) . . ?
C70 P6 Ag1 111.93(12) . . ?
C51 P6 Ag1 115.32(11) . . ?
Ag3 Cl1 Ag1 81.57(3) . . ?
Ag3 Cl1 Ag2 72.07(2) . . ?
Ag1 Cl1 Ag2 75.34(3) . . ?
Ag3 Cl2 Ag2 73.37(2) . . ?
Ag3 Cl2 Ag1 81.05(3) . . ?
Ag2 Cl2 Ag1 76.39(2) . . ?
P2 C1 P1 114.59(19) . . ?
P2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
P2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 P1 123.7(3) . . ?
C3 C2 P1 118.2(3) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 121.7(4) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C13 118.3(4) . . ?
C9 C8 P1 123.8(3) . . ?
C13 C8 P1 117.8(3) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 118.6(4) . . ?
C19 C14 P2 117.1(3) . . ?
C15 C14 P2 124.2(3) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 P2 118.1(3) . . ?
C25 C20 P2 123.3(3) . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
P4 C26 P3 113.55(18) . . ?
P4 C26 H26A 108.9 . . ?
P3 C26 H26A 108.9 . . ?
P4 C26 H26B 108.9 . . ?
P3 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C32 118.8(4) . . ?
C28 C27 P3 118.3(3) . . ?
C32 C27 P3 122.7(3) . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.4(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C38 118.8(4) . . ?
C34 C33 P3 118.2(3) . . ?
C38 C33 P3 122.9(3) . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.5(5) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 118.5(4) . . ?
C44 C39 P4 117.8(3) . . ?
C40 C39 P4 123.8(3) . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.4(5) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C50 C45 C46 118.0(4) . . ?
C50 C45 P4 118.3(3) . . ?
C46 C45 P4 123.6(3) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 120.6(4) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
P6 C51 P5 116.39(18) . . ?
P6 C51 H51A 108.2 . . ?
P5 C51 H51A 108.2 . . ?
P6 C51 H51B 108.2 . . ?
P5 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C53 C52 C57 118.2(4) . . ?
C53 C52 P5 118.4(3) . . ?
C57 C52 P5 123.4(3) . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.5(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C56 120.1(4) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C63 118.4(4) . . ?
C59 C58 P5 124.1(4) . . ?
C63 C58 P5 117.3(3) . . ?
C58 C59 C60 119.8(5) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 120.6(6) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.6(6) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 120.1(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.5(5) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
C69 C64 C65 119.3(4) . . ?
C69 C64 P6 119.2(3) . . ?
C65 C64 P6 121.6(3) . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 119.6(6) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C64 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?
C71 C70 C75 118.4(4) . . ?
C71 C70 P6 120.3(3) . . ?
C75 C70 P6 121.0(3) . . ?
C70 C71 C72 120.8(4) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 119.7(4) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C70 120.2(4) . . ?
C74 C75 H75 119.9 . . ?
C70 C75 H75 119.9 . . ?
O3 S1 O2 121.4(5) . . ?
O3 S1 O1 112.9(4) . . ?
O2 S1 O1 112.0(4) . . ?
O3 S1 C76 105.5(5) . . ?
O2 S1 C76 106.2(5) . . ?
O1 S1 C76 94.7(6) . . ?
F1 C76 F3 108.8(12) . . ?
F1 C76 F2 100.8(9) . . ?
F3 C76 F2 104.0(10) . . ?
F1 C76 S1 122.4(9) . . ?
F3 C76 S1 116.3(8) . . ?
F2 C76 S1 101.1(9) . . ?
C77 N1 C78 119.8(5) . . ?
C77 N1 C79 123.7(5) . . ?
C78 N1 C79 116.5(6) . . ?
O4 C77 N1 127.8(6) . . ?
O4 C77 H77 116.1 . . ?
N1 C77 H77 116.1 . . ?
N1 C78 H78A 109.5 . . ?
N1 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N1 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N1 C79 H79A 109.5 . . ?
N1 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N1 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 N2 C81 121.0(6) . . ?
C80 N2 C82 120.8(7) . . ?
C81 N2 C82 118.1(7) . . ?
O5 C80 N2 125.8(7) . . ?
O5 C80 H80 117.1 . . ?
N2 C80 H80 117.1 . . ?
N2 C81 H81A 109.5 . . ?
N2 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N2 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N2 C82 H82A 109.5 . . ?
N2 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N2 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 N3 C85 120.5(12) . . ?
C83 N3 C84 123.7(12) . . ?
C85 N3 C84 115.7(10) . . ?
O6 C83 N3 133.2(16) . . ?
O6 C83 H83 113.4 . . ?
N3 C83 H83 113.4 . . ?
N3 C84 H84A 109.5 . . ?
N3 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N3 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N3 C85 H85A 109.5 . . ?
N3 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N3 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4600(9) . ?
Ag1 P6 2.4705(9) . ?
Ag1 Cl1 2.7385(10) . ?
Ag1 Cl2 2.7617(10) . ?
Ag2 P3 2.4361(9) . ?
Ag2 P2 2.4487(9) . ?
Ag2 Cl2 2.7243(9) . ?
Ag2 Cl1 2.8118(10) . ?
Ag2 Ag3 3.2462(4) . ?
Ag3 P4 2.4433(9) . ?
Ag3 P5 2.4540(9) . ?
Ag3 Cl1 2.7040(10) . ?
Ag3 Cl2 2.7095(10) . ?
P1 C8 1.814(4) . ?
P1 C2 1.824(4) . ?
P1 C1 1.839(4) . ?
P2 C14 1.813(4) . ?
P2 C1 1.825(3) . ?
P2 C20 1.827(4) . ?
P3 C33 1.813(4) . ?
P3 C26 1.832(3) . ?
P3 C27 1.836(4) . ?
P4 C39 1.815(4) . ?
P4 C45 1.822(4) . ?
P4 C26 1.827(3) . ?
P5 C52 1.822(4) . ?
P5 C58 1.823(4) . ?
P5 C51 1.841(4) . ?
P6 C64 1.811(4) . ?
P6 C70 1.834(4) . ?
P6 C51 1.837(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.374(6) . ?
C2 C3 1.384(5) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.382(6) . ?
C8 C13 1.395(6) . ?
C9 C10 1.378(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.366(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.370(5) . ?
C20 C25 1.379(5) . ?
C21 C22 1.383(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.341(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.375(6) . ?
C27 C32 1.380(5) . ?
C28 C29 1.378(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.338(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.382(6) . ?
C33 C38 1.386(6) . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.377(6) . ?
C39 C40 1.391(5) . ?
C40 C41 1.379(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.352(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.404(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.381(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.381(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.380(5) . ?
C52 C57 1.384(5) . ?
C53 C54 1.393(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.355(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.351(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.365(6) . ?
C58 C63 1.396(6) . ?
C59 C60 1.403(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.344(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.349(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(7) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C69 1.374(6) . ?
C64 C65 1.385(6) . ?
C65 C66 1.378(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.375(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.356(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.370(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.374(6) . ?
C70 C75 1.390(5) . ?
C71 C72 1.393(6) . ?
C71 H71 0.9300 . ?
C72 C73 1.363(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.365(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.388(6) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
S1 O3 1.380(5) . ?
S1 O2 1.414(5) . ?
S1 O1 1.512(6) . ?
S1 C76 1.664(11) . ?
C76 F1 1.224(11) . ?
C76 F3 1.300(11) . ?
C76 F2 1.480(13) . ?
O4 C77 1.200(6) . ?
N1 C77 1.297(7) . ?
N1 C78 1.413(7) . ?
N1 C79 1.443(7) . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
O5 C80 1.203(7) . ?
N2 C80 1.359(8) . ?
N2 C81 1.407(8) . ?
N2 C82 1.424(7) . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
O6 C83 1.179(15) . ?
N3 C83 1.296(11) . ?
N3 C85 1.367(11) . ?
N3 C84 1.420(12) . ?
C83 H83 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
