#------------------------------------------------------------------------------
#$Date: 2021-07-23 04:52:16 +0300 (Fri, 23 Jul 2021) $
#$Revision: 267708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564234.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_1564234
loop_
_publ_author_name
'Takeda, Hiroto'
'Kojima, Tatsuhiro'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 A mesoporous ionic solid with 272 AuI6AgI3CuII3 complex cations in a
 super huge crystal lattice
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02497C
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C112 H138 Ag3 Au6 Cu3 N6 O15 P6 S6, 3(C2 F3 O2), 8[H2O]'
_chemical_formula_sum            'C118 H154 Ag3 Au6 Cu3 F9 N6 O29 P6 S6'
_chemical_formula_weight         4365.67
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.2375(4)
_cell_length_b                   19.2375(4)
_cell_length_c                   27.0608(6)
_cell_measurement_reflns_used    30161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9510
_cell_measurement_theta_min      1.5400
_cell_volume                     8673.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Mercury 4.2.0 (Macrae et al. 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.146
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4210
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 5214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13385
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0240
_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)+(0.0443P)²+0.0127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.738
_reflns_number_gt                12574
_reflns_number_total             13385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02497c2.cif
_cod_data_source_block           i'_sq
_cod_original_cell_volume        8673.0(4)
_cod_database_code               1564234
_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   0.383
_shelx_estimated_absorpt_t_max   0.842
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_oxdiff_exptl_absorpt_empirical_full_max 1.906
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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
C1 C 0.8861(4) 0.6967(4) 0.2656(2) 0.0385(14) Uani 1 1 d . . . . .
C2 C 0.9755(4) 0.7319(4) 0.2523(2) 0.0388(13) Uani 1 1 d . . . . .
H2 H 1.000743 0.791580 0.254459 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9913(4) 0.7128(4) 0.1995(2) 0.0364(14) Uani 1 1 d . . . . .
C4 C 0.8780(5) 0.7284(5) 0.3164(3) 0.0531(19) Uani 1 1 d . . . . .
H4A H 0.906399 0.715262 0.341420 0.080 Uiso 1 1 calc R U . . .
H4B H 0.901317 0.786819 0.314723 0.080 Uiso 1 1 calc R U . . .
H4C H 0.821106 0.703422 0.325287 0.080 Uiso 1 1 calc R U . . .
C5 C 0.8410(4) 0.7183(4) 0.2273(3) 0.0433(15) Uani 1 1 d . . . . .
H5A H 0.845452 0.698654 0.194729 0.065 Uiso 1 1 calc R U . . .
H5B H 0.784330 0.693351 0.236668 0.065 Uiso 1 1 calc R U . . .
H5C H 0.864541 0.776748 0.226105 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5662(4) 0.5944(4) 0.24953(19) 0.0290(11) Uani 1 1 d . . . . .
C7 C 0.4802(4) 0.5781(4) 0.2594(2) 0.0340(13) Uani 1 1 d . . . . .
H7 H 0.481641 0.630544 0.255542 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4479(4) 0.5470(4) 0.3120(2) 0.0347(12) Uani 1 1 d . . . . .
C9 C 0.6235(4) 0.6446(4) 0.2905(2) 0.0341(13) Uani 1 1 d . . . . .
H9A H 0.603838 0.616968 0.322244 0.051 Uiso 1 1 calc R U . . .
H9B H 0.676945 0.652063 0.283897 0.051 Uiso 1 1 calc R U . . .
H9C H 0.626762 0.697009 0.291889 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5967(4) 0.6371(4) 0.2004(2) 0.0362(13) Uani 1 1 d . . . . .
H10A H 0.559819 0.604775 0.174014 0.054 Uiso 1 1 calc R U . . .
H10B H 0.599957 0.689549 0.201778 0.054 Uiso 1 1 calc R U . . .
H10C H 0.650140 0.644603 0.193786 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9206(3) 0.4695(4) 0.10412(18) 0.0292(11) Uani 1 1 d . . . . .
C12 C 0.9926(4) 0.5436(4) 0.1083(2) 0.0354(13) Uani 1 1 d . . . . .
H12 H 0.993115 0.588494 0.123304 0.042 Uiso 1 1 calc R U . . .
C13 C 1.0635(4) 0.5494(4) 0.0899(2) 0.0415(15) Uani 1 1 d . . . . .
H13 H 1.112202 0.599235 0.091733 0.050 Uiso 1 1 calc R U . . .
C14 C 1.0637(4) 0.4856(5) 0.0696(2) 0.0483(18) Uani 1 1 d . . . . .
H14 H 1.112493 0.490772 0.057542 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9927(4) 0.4118(5) 0.0662(2) 0.0452(16) Uani 1 1 d . . . . .
H15 H 0.993320 0.366701 0.052387 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9210(4) 0.4044(4) 0.0832(2) 0.0383(14) Uani 1 1 d . . . . .
H16 H 0.872452 0.354518 0.080350 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8113(3) 0.5206(4) 0.0742(2) 0.0330(12) Uani 1 1 d . . . . .
C18 C 0.7914(4) 0.4868(5) 0.0264(2) 0.0428(16) Uani 1 1 d . . . . .
H18 H 0.786554 0.436142 0.019413 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7793(4) 0.5304(6) -0.0101(2) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.764645 0.508025 -0.042322 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7877(4) 0.6036(5) -0.0016(3) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.778535 0.631543 -0.027392 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8096(5) 0.6372(5) 0.0450(3) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.817556 0.689264 0.051216 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8199(4) 0.5939(4) 0.0828(3) 0.0446(16) Uani 1 1 d . . . . .
H22 H 0.833069 0.616044 0.115136 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6097(5) 0.4756(5) 0.4418(2) 0.0442(16) Uani 1 1 d . . . . .
C24 C 0.6023(6) 0.4568(5) 0.4915(2) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.566173 0.403699 0.502404 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6491(7) 0.5176(6) 0.5260(3) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.647169 0.505548 0.560162 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6974(8) 0.5946(7) 0.5091(4) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.729769 0.635419 0.532092 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7005(8) 0.6146(6) 0.4598(3) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.730677 0.668929 0.449382 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6586(6) 0.5538(6) 0.4261(3) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.663313 0.565786 0.391772 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4504(5) 0.3452(5) 0.4175(2) 0.0506(19) Uani 1 1 d . . . . .
C30 C 0.4073(6) 0.3824(7) 0.4086(3) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.433556 0.433790 0.393389 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3286(7) 0.3493(9) 0.4205(4) 0.094(4) Uani 1 1 d . . . . .
H31 H 0.300616 0.377715 0.415349 0.112 Uiso 1 1 calc R U . . .
C32 C 0.2911(6) 0.2739(9) 0.4400(4) 0.096(4) Uani 1 1 d . . . . .
H32 H 0.235366 0.249029 0.447115 0.116 Uiso 1 1 calc R U . . .
C33 C 0.3322(7) 0.2305(8) 0.4502(4) 0.088(3) Uani 1 1 d . . . . .
H33 H 0.305863 0.178599 0.464736 0.106 Uiso 1 1 calc R U . . .
C34 C 0.4102(6) 0.2678(7) 0.4378(4) 0.080(3) Uani 1 1 d . . . . .
H34 H 0.439414 0.240640 0.443070 0.096 Uiso 1 1 calc R U . . .
C35 C 0.7528(3) 0.3630(3) 0.12020(18) 0.0275(11) Uani 1 1 d . . . . .
H35A H 0.747047 0.347533 0.084900 0.033 Uiso 1 1 calc R U . . .
H35B H 0.774039 0.332072 0.137359 0.033 Uiso 1 1 calc R U . . .
C36 C 0.666667 0.333333 0.1407(3) 0.0275(18) Uani 1 3 d S T P . .
C37 C 0.666667 0.333333 0.1969(3) 0.0262(18) Uani 1 3 d S T P . .
H37A H 0.612081 0.314532 0.208976 0.039 Uiso 0.3333 1 calc R U P . .
H37B H 0.685468 0.297550 0.208976 0.039 Uiso 0.3333 1 calc R U P . .
H37C H 0.702450 0.387919 0.208976 0.039 Uiso 0.3333 1 calc R U P . .
C38 C 0.5847(4) 0.3186(4) 0.4055(2) 0.0328(12) Uani 1 1 d . . . . .
H38A H 0.583383 0.308035 0.441395 0.039 Uiso 1 1 calc R U . . .
H38B H 0.542484 0.268420 0.390089 0.039 Uiso 1 1 calc R U . . .
C39 C 0.666667 0.333333 0.3857(3) 0.0283(18) Uani 1 3 d S T P . .
C40 C 0.666667 0.333333 0.3290(3) 0.0282(18) Uani 1 3 d S T P . .
H40A H 0.657300 0.375989 0.316931 0.042 Uiso 0.3333 1 calc R U P . .
H40B H 0.718689 0.342700 0.316931 0.042 Uiso 0.3333 1 calc R U P . .
H40C H 0.624011 0.281311 0.316931 0.042 Uiso 0.3333 1 calc R U P . .
Ag1 Ag 0.70197(3) 0.53509(2) 0.25476(2) 0.02761(9) Uani 1 1 d . . . . .
Au1 Au 0.83885(2) 0.52931(2) 0.19779(2) 0.02629(6) Uani 1 1 d . . . . .
Au2 Au 0.56042(2) 0.44431(2) 0.32022(2) 0.02958(6) Uani 1 1 d . . . . .
Cu1 Cu 0.35039(5) 0.41631(5) 0.25521(3) 0.03601(17) Uani 1 1 d . . . . .
N1 N 1.0183(4) 0.7085(4) 0.28816(19) 0.0426(13) Uani 1 1 d . . . . .
H1A H 0.983418 0.676879 0.311984 0.051 Uiso 1 1 calc R U . . .
H1B H 1.057888 0.753337 0.303007 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4213(3) 0.5221(4) 0.22328(18) 0.0389(12) Uani 1 1 d . . . . .
H2A H 0.447575 0.515452 0.197338 0.047 Uiso 1 1 calc R U . . .
H2B H 0.391100 0.542716 0.211524 0.047 Uiso 1 1 calc R U . . .
O1 O 0.9682(3) 0.7357(3) 0.16343(16) 0.0458(11) Uani 1 1 d . . . . .
O2 O 1.0288(3) 0.6740(3) 0.19515(14) 0.0382(10) Uani 1 1 d . . . . .
O3 O 0.3927(3) 0.4745(3) 0.31574(15) 0.0386(10) Uani 1 1 d . . . . .
O4 O 0.4744(3) 0.5936(3) 0.34807(16) 0.0464(11) Uani 1 1 d . . . . .
P1 P 0.82958(8) 0.46856(9) 0.12395(5) 0.0263(3) Uani 1 1 d . . . . .
P2 P 0.55444(10) 0.39523(11) 0.39731(5) 0.0343(3) Uani 1 1 d . . . . .
S1 S 0.83988(9) 0.58537(9) 0.27399(5) 0.0313(3) Uani 1 1 d . . . . .
S2 S 0.56357(9) 0.49567(8) 0.24220(4) 0.0282(3) Uani 1 1 d . . . . .
O1W O 0.2380(3) 0.4310(4) 0.2541(2) 0.0643(15) Uani 1 1 d . . . . .
C41 C 0.8123(9) 0.8593(9) 0.3915(4) 0.111(5) Uani 0.6667 1 d D U P . .
C42 C 0.7839(7) 0.8804(9) 0.3445(5) 0.077(4) Uani 0.6667 1 d D U P . .
F1 F 0.8900(9) 0.8811(13) 0.3912(5) 0.194(7) Uani 0.6667 1 d D U P . .
F2 F 0.8033(13) 0.8872(13) 0.4336(5) 0.235(10) Uani 0.6667 1 d D U P . .
F3 F 0.7791(13) 0.7805(9) 0.3989(6) 0.220(8) Uani 0.6667 1 d D U P . .
O5 O 0.7158(6) 0.8657(6) 0.3450(4) 0.076(3) Uani 0.6667 1 d D U P . .
O6 O 0.8322(8) 0.9042(12) 0.3092(5) 0.127(5) Uani 0.6667 1 d D U P . .
C43 C 0.333333 0.666667 0.2916(10) 0.125(6) Uani 1 3 d DS TU P . .
C44 C 0.333333 0.666667 0.2348(10) 0.166(7) Uani 1 3 d DS TU P . .
F4 F 0.3163(16) 0.5968(10) 0.3118(6) 0.351(11) Uani 1 1 d D U . . .
O7 O 0.311(3) 0.5963(14) 0.2160(10) 0.145(9) Uani 0.3333 1 d D U P . .
O8 O 0.365(3) 0.7295(15) 0.2088(10) 0.148(9) Uani 0.3333 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
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
C5 C1 C4 108.2(6) . . ?
C5 C1 C2 112.3(5) . . ?
C4 C1 C2 110.2(6) . . ?
C5 C1 S1 112.4(5) . . ?
C4 C1 S1 105.1(5) . . ?
C2 C1 S1 108.4(4) . . ?
N1 C2 C1 112.4(5) . . ?
N1 C2 C3 109.2(5) . . ?
C1 C2 C3 114.9(5) . . ?
N1 C2 H2 106.6 . . ?
C1 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
O1 C3 O2 122.9(6) . . ?
O1 C3 C2 119.7(6) . . ?
O2 C3 C2 117.4(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C6 C9 109.5(5) . . ?
C10 C6 C7 110.3(5) . . ?
C9 C6 C7 111.4(5) . . ?
C10 C6 S2 105.2(4) . . ?
C9 C6 S2 111.2(4) . . ?
C7 C6 S2 109.1(4) . . ?
N2 C7 C6 112.6(5) . . ?
N2 C7 C8 108.2(5) . . ?
C6 C7 C8 114.8(5) . . ?
N2 C7 H7 106.9 . . ?
C6 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
O4 C8 O3 123.0(6) . . ?
O4 C8 C7 119.9(6) . . ?
O3 C8 C7 117.0(5) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.2(6) . . ?
C16 C11 P1 123.6(5) . . ?
C12 C11 P1 116.1(5) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C11 C16 C15 119.9(6) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 120.1(6) . . ?
C22 C17 P1 119.3(5) . . ?
C18 C17 P1 120.6(5) . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C18 122.6(7) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.4(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C17 C22 C21 121.0(7) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C28 120.6(7) . . ?
C24 C23 P2 118.8(6) . . ?
C28 C23 P2 120.6(5) . . ?
C23 C24 C25 119.1(9) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.7(8) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 122.2(10) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118.5(10) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 120.6(8) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C34 118.1(8) . . ?
C30 C29 P2 117.9(7) . . ?
C34 C29 P2 123.8(6) . . ?
C31 C30 C29 122.9(10) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 117.7(10) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C31 C32 C33 122.8(9) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 115.8(11) . . ?
C34 C33 H33 122.1 . . ?
C32 C33 H33 122.1 . . ?
C33 C34 C29 122.8(10) . . ?
C33 C34 H34 118.6 . . ?
C29 C34 H34 118.6 . . ?
C36 C35 P1 120.6(3) . . ?
C36 C35 H35A 107.2 . . ?
P1 C35 H35A 107.2 . . ?
C36 C35 H35B 107.2 . . ?
P1 C35 H35B 107.2 . . ?
H35A C35 H35B 106.8 . . ?
C37 C36 C35 110.9(4) . . ?
C37 C36 C35 110.9(4) . 3_665 ?
C35 C36 C35 108.0(4) . 3_665 ?
C37 C36 C35 110.9(4) . 2_655 ?
C35 C36 C35 108.0(4) . 2_655 ?
C35 C36 C35 108.0(4) 3_665 2_655 ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P2 120.6(4) . . ?
C39 C38 H38A 107.2 . . ?
P2 C38 H38A 107.2 . . ?
C39 C38 H38B 107.2 . . ?
P2 C38 H38B 107.2 . . ?
H38A C38 H38B 106.8 . . ?
C40 C39 C38 110.2(4) . 2_655 ?
C40 C39 C38 110.2(4) . 3_665 ?
C38 C39 C38 108.7(4) 2_655 3_665 ?
C40 C39 C38 110.2(4) . . ?
C38 C39 C38 108.7(4) 2_655 . ?
C38 C39 C38 108.7(4) 3_665 . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 Ag1 S2 173.30(5) . . ?
S1 Ag1 Au2 127.94(4) . . ?
S2 Ag1 Au2 49.72(3) . . ?
S1 Ag1 Au1 47.94(3) . . ?
S2 Ag1 Au1 138.25(3) . . ?
Au2 Ag1 Au1 145.042(16) . . ?
P1 Au1 S1 176.39(5) . . ?
P1 Au1 Ag1 127.22(4) . . ?
S1 Au1 Ag1 49.62(4) . . ?
P2 Au2 S2 178.17(5) . . ?
P2 Au2 Ag1 129.26(4) . . ?
S2 Au2 Ag1 52.15(4) . . ?
O3 Cu1 O2 168.6(2) . 2_655 ?
O3 Cu1 N1 94.3(2) . 2_655 ?
O2 Cu1 N1 84.7(2) 2_655 2_655 ?
O3 Cu1 N2 84.3(2) . . ?
O2 Cu1 N2 95.3(2) 2_655 . ?
N1 Cu1 N2 173.1(2) 2_655 . ?
O3 Cu1 O1W 95.1(2) . . ?
O2 Cu1 O1W 96.2(2) 2_655 . ?
N1 Cu1 O1W 92.6(2) 2_655 . ?
N2 Cu1 O1W 94.2(2) . . ?
C2 N1 Cu1 111.4(4) . 3_665 ?
C2 N1 H1A 109.4 . . ?
Cu1 N1 H1A 109.4 3_665 . ?
C2 N1 H1B 109.4 . . ?
Cu1 N1 H1B 109.4 3_665 . ?
H1A N1 H1B 108.0 . . ?
C7 N2 Cu1 110.0(4) . . ?
C7 N2 H2A 109.7 . . ?
Cu1 N2 H2A 109.7 . . ?
C7 N2 H2B 109.7 . . ?
Cu1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C3 O2 Cu1 116.9(4) . 3_665 ?
C8 O3 Cu1 116.8(4) . . ?
C17 P1 C35 107.5(3) . . ?
C17 P1 C11 103.1(3) . . ?
C35 P1 C11 103.6(3) . . ?
C17 P1 Au1 110.8(2) . . ?
C35 P1 Au1 115.67(16) . . ?
C11 P1 Au1 115.14(18) . . ?
C29 P2 C23 105.7(4) . . ?
C29 P2 C38 104.1(3) . . ?
C23 P2 C38 108.3(3) . . ?
C29 P2 Au2 108.1(2) . . ?
C23 P2 Au2 111.6(2) . . ?
C38 P2 Au2 118.13(18) . . ?
C1 S1 Au1 108.20(19) . . ?
C1 S1 Ag1 103.5(2) . . ?
Au1 S1 Ag1 82.44(5) . . ?
C6 S2 Au2 108.38(17) . . ?
C6 S2 Ag1 101.53(19) . . ?
Au2 S2 Ag1 78.13(4) . . ?
F2 C41 F3 104.5(13) . . ?
F2 C41 F1 103.5(12) . . ?
F3 C41 F1 100.5(13) . . ?
F2 C41 C42 118.8(13) . . ?
F3 C41 C42 113.4(14) . . ?
F1 C41 C42 114.0(12) . . ?
O5 C42 O6 128.6(14) . . ?
O5 C42 C41 115.2(12) . . ?
O6 C42 C41 115.9(12) . . ?
F4 C43 F4 104.2(17) 2_665 . ?
F4 C43 F4 104.2(17) 2_665 3_565 ?
F4 C43 F4 104.2(17) . 3_565 ?
F4 C43 C44 114.3(15) 2_665 . ?
F4 C43 C44 114.3(14) . . ?
F4 C43 C44 114.3(14) 3_565 . ?
O8 C44 O8 92(3) . 2_665 ?
O8 C44 O8 92(3) . 3_565 ?
O8 C44 O8 92(3) 2_665 3_565 ?
O8 C44 O7 62.7(19) . 3_565 ?
O8 C44 O7 43.5(19) 2_665 3_565 ?
O8 C44 O7 122(3) 3_565 3_565 ?
O8 C44 O7 43.5(19) . 2_665 ?
O8 C44 O7 122(3) 2_665 2_665 ?
O8 C44 O7 62.7(19) 3_565 2_665 ?
O7 C44 O7 106(2) 3_565 2_665 ?
O8 C44 O7 122(3) . . ?
O8 C44 O7 62.7(19) 2_665 . ?
O8 C44 O7 43.5(19) 3_565 . ?
O7 C44 O7 106(2) 3_565 . ?
O7 C44 O7 106(2) 2_665 . ?
O8 C44 C43 123.9(19) . . ?
O8 C44 C43 123.9(19) 2_665 . ?
O8 C44 C43 123.9(19) 3_565 . ?
O7 C44 C43 113.0(18) 3_565 . ?
O7 C44 C43 113.0(18) 2_665 . ?
O7 C44 C43 113.0(18) . . ?
O8 O7 C44 66.0(14) 3_565 . ?
O8 O7 O8 104(3) 3_565 2_665 ?
C44 O7 O8 57.2(11) . 2_665 ?
O7 O8 C44 70.5(14) 2_665 . ?
O7 O8 O7 129.9(19) 2_665 3_565 ?
C44 O8 O7 60.1(12) . 3_565 ?
O7 O8 O8 46(3) 2_665 3_565 ?
C44 O8 O8 44.0(13) . 3_565 ?
O7 O8 O8 89.5(17) 3_565 3_565 ?
O7 O8 O8 104(2) 2_665 2_665 ?
C44 O8 O8 44.0(13) . 2_665 ?
O7 O8 O8 30.6(19) 3_565 2_665 ?
O8 O8 O8 60.001(7) 3_565 2_665 ?
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
C1 C5 1.536(10) . ?
C1 C4 1.542(9) . ?
C1 C2 1.543(9) . ?
C1 S1 1.878(7) . ?
C2 N1 1.480(9) . ?
C2 C3 1.545(8) . ?
C2 H2 1.0000 . ?
C3 O1 1.240(8) . ?
C3 O2 1.277(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.518(8) . ?
C6 C9 1.522(8) . ?
C6 C7 1.546(8) . ?
C6 S2 1.884(6) . ?
C7 N2 1.477(8) . ?
C7 C8 1.547(8) . ?
C7 H7 1.0000 . ?
C8 O4 1.250(8) . ?
C8 O3 1.265(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.379(9) . ?
C11 C12 1.410(9) . ?
C11 P1 1.823(6) . ?
C12 C13 1.403(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.347(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.355(10) . ?
C17 C18 1.412(8) . ?
C17 P1 1.815(6) . ?
C18 C19 1.388(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.355(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 C28 1.384(12) . ?
C23 P2 1.824(8) . ?
C24 C25 1.412(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.359(11) . ?
C29 C34 1.403(13) . ?
C29 P2 1.818(7) . ?
C30 C31 1.355(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.363(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.435(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.342(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.560(6) . ?
C35 P1 1.821(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.552(7) . ?
C38 P2 1.849(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.534(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Ag1 S1 2.3829(16) . ?
Ag1 S2 2.4001(16) . ?
Ag1 Au2 2.9745(5) . ?
Ag1 Au1 3.1009(5) . ?
Au1 P1 2.2763(13) . ?
Au1 S1 2.3224(13) . ?
Au2 P2 2.2689(14) . ?
Au2 S2 2.3189(12) . ?
Cu1 O3 1.920(4) . ?
Cu1 O2 1.925(4) 2_655 ?
Cu1 N1 1.990(6) 2_655 ?
Cu1 N2 1.993(6) . ?
Cu1 O1W 2.317(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C41 F2 1.306(9) . ?
C41 F3 1.334(9) . ?
C41 F1 1.336(9) . ?
C41 C42 1.519(12) . ?
C42 O5 1.193(11) . ?
C42 O6 1.249(11) . ?
C43 F4 1.332(9) 2_665 ?
C43 F4 1.332(9) . ?
C43 F4 1.332(9) 3_565 ?
C43 C44 1.536(14) . ?
C44 O8 1.260(13) . ?
C44 O8 1.260(13) 2_665 ?
C44 O8 1.260(13) 3_565 ?
C44 O7 1.301(13) 3_565 ?
C44 O7 1.301(13) 2_665 ?
C44 O7 1.301(13) . ?
O7 O8 0.95(4) 3_565 ?
O7 O8 1.33(4) 2_665 ?
O8 O8 1.81(4) 3_565 ?
O8 O8 1.81(4) 2_665 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 N1 -177.8(5) . . . . ?
C4 C1 C2 N1 61.5(7) . . . . ?
S1 C1 C2 N1 -53.0(6) . . . . ?
C5 C1 C2 C3 -52.1(7) . . . . ?
C4 C1 C2 C3 -172.7(6) . . . . ?
S1 C1 C2 C3 72.7(6) . . . . ?
N1 C2 C3 O1 -172.2(6) . . . . ?
C1 C2 C3 O1 60.4(8) . . . . ?
N1 C2 C3 O2 7.4(8) . . . . ?
C1 C2 C3 O2 -120.0(6) . . . . ?
C10 C6 C7 N2 64.7(7) . . . . ?
C9 C6 C7 N2 -173.5(5) . . . . ?
S2 C6 C7 N2 -50.3(6) . . . . ?
C10 C6 C7 C8 -170.8(5) . . . . ?
C9 C6 C7 C8 -49.1(7) . . . . ?
S2 C6 C7 C8 74.1(6) . . . . ?
N2 C7 C8 O4 -160.3(6) . . . . ?
C6 C7 C8 O4 72.9(8) . . . . ?
N2 C7 C8 O3 17.3(8) . . . . ?
C6 C7 C8 O3 -109.5(6) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
P1 C11 C12 C13 -174.9(5) . . . . ?
C11 C12 C13 C14 -1.5(9) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C12 C11 C16 C15 0.1(9) . . . . ?
P1 C11 C16 C15 176.0(5) . . . . ?
C14 C15 C16 C11 -1.2(10) . . . . ?
C22 C17 C18 C19 -1.6(9) . . . . ?
P1 C17 C18 C19 -179.1(5) . . . . ?
C17 C18 C19 C20 1.5(10) . . . . ?
C18 C19 C20 C21 0.4(12) . . . . ?
C19 C20 C21 C22 -2.3(12) . . . . ?
C18 C17 C22 C21 -0.2(10) . . . . ?
P1 C17 C22 C21 177.3(6) . . . . ?
C20 C21 C22 C17 2.2(12) . . . . ?
C28 C23 C24 C25 -3.9(12) . . . . ?
P2 C23 C24 C25 175.7(7) . . . . ?
C23 C24 C25 C26 3.5(14) . . . . ?
C24 C25 C26 C27 1.3(17) . . . . ?
C25 C26 C27 C28 -5.5(18) . . . . ?
C24 C23 C28 C27 -0.3(13) . . . . ?
P2 C23 C28 C27 -180.0(8) . . . . ?
C26 C27 C28 C23 5.0(16) . . . . ?
C34 C29 C30 C31 3.0(15) . . . . ?
P2 C29 C30 C31 177.6(9) . . . . ?
C29 C30 C31 C32 -3.2(18) . . . . ?
C30 C31 C32 C33 2.7(18) . . . . ?
C31 C32 C33 C34 -2.0(18) . . . . ?
C32 C33 C34 C29 1.7(18) . . . . ?
C30 C29 C34 C33 -2.2(16) . . . . ?
P2 C29 C34 C33 -176.5(9) . . . . ?
P1 C35 C36 C37 -72.9(4) . . . . ?
P1 C35 C36 C35 165.5(3) . . . 3_665 ?
P1 C35 C36 C35 48.8(8) . . . 2_655 ?
P2 C38 C39 C40 -68.5(4) . . . . ?
P2 C38 C39 C38 170.6(3) . . . 2_655 ?
P2 C38 C39 C38 52.4(8) . . . 3_665 ?
C1 C2 N1 Cu1 121.2(5) . . . 3_665 ?
C3 C2 N1 Cu1 -7.6(6) . . . 3_665 ?
C6 C7 N2 Cu1 107.9(5) . . . . ?
C8 C7 N2 Cu1 -20.1(6) . . . . ?
O1 C3 O2 Cu1 176.2(5) . . . 3_665 ?
C2 C3 O2 Cu1 -3.4(7) . . . 3_665 ?
O4 C8 O3 Cu1 172.2(5) . . . . ?
C7 C8 O3 Cu1 -5.3(7) . . . . ?
C22 C17 P1 C35 139.4(5) . . . . ?
C18 C17 P1 C35 -43.1(6) . . . . ?
C22 C17 P1 C11 -111.6(5) . . . . ?
C18 C17 P1 C11 65.9(5) . . . . ?
C22 C17 P1 Au1 12.1(6) . . . . ?
C18 C17 P1 Au1 -170.4(4) . . . . ?
C36 C35 P1 C17 -79.5(5) . . . . ?
C36 C35 P1 C11 171.9(5) . . . . ?
C36 C35 P1 Au1 44.9(5) . . . . ?
C16 C11 P1 C17 -101.5(5) . . . . ?
C12 C11 P1 C17 74.5(5) . . . . ?
C16 C11 P1 C35 10.4(6) . . . . ?
C12 C11 P1 C35 -173.5(4) . . . . ?
C16 C11 P1 Au1 137.7(5) . . . . ?
C12 C11 P1 Au1 -46.3(5) . . . . ?
C30 C29 P2 C23 76.1(7) . . . . ?
C34 C29 P2 C23 -109.6(8) . . . . ?
C30 C29 P2 C38 -169.9(7) . . . . ?
C34 C29 P2 C38 4.4(9) . . . . ?
C30 C29 P2 Au2 -43.5(8) . . . . ?
C34 C29 P2 Au2 130.8(8) . . . . ?
C24 C23 P2 C29 53.3(7) . . . . ?
C28 C23 P2 C29 -127.1(7) . . . . ?
C24 C23 P2 C38 -57.8(7) . . . . ?
C28 C23 P2 C38 121.9(6) . . . . ?
C24 C23 P2 Au2 170.5(5) . . . . ?
C28 C23 P2 Au2 -9.8(7) . . . . ?
C39 C38 P2 C29 171.6(5) . . . . ?
C39 C38 P2 C23 -76.2(6) . . . . ?
C39 C38 P2 Au2 51.8(6) . . . . ?
C5 C1 S1 Au1 57.9(5) . . . . ?
C4 C1 S1 Au1 175.3(4) . . . . ?
C2 C1 S1 Au1 -66.9(4) . . . . ?
C5 C1 S1 Ag1 -28.5(5) . . . . ?
C4 C1 S1 Ag1 88.9(5) . . . . ?
C2 C1 S1 Ag1 -153.2(4) . . . . ?
C10 C6 S2 Au2 161.0(3) . . . . ?
C9 C6 S2 Au2 42.6(4) . . . . ?
C7 C6 S2 Au2 -80.7(4) . . . . ?
C10 C6 S2 Ag1 79.8(4) . . . . ?
C9 C6 S2 Ag1 -38.6(4) . . . . ?
C7 C6 S2 Ag1 -161.9(3) . . . . ?
F2 C41 C42 O5 -53(2) . . . . ?
F3 C41 C42 O5 69.9(18) . . . . ?
F1 C41 C42 O5 -175.9(15) . . . . ?
F2 C41 C42 O6 132.4(19) . . . . ?
F3 C41 C42 O6 -104.3(18) . . . . ?
F1 C41 C42 O6 10(2) . . . . ?
F4 C43 C44 O8 -43(3) 2_665 . . . ?
F4 C43 C44 O8 -163(3) . . . . ?
F4 C43 C44 O8 77(3) 3_565 . . . ?
F4 C43 C44 O8 -163(3) 2_665 . . 2_665 ?
F4 C43 C44 O8 77(3) . . . 2_665 ?
F4 C43 C44 O8 -43(3) 3_565 . . 2_665 ?
F4 C43 C44 O8 77(3) 2_665 . . 3_565 ?
F4 C43 C44 O8 -43(3) . . . 3_565 ?
F4 C43 C44 O8 -163(3) 3_565 . . 3_565 ?
F4 C43 C44 O7 -115(3) 2_665 . . 3_565 ?
F4 C43 C44 O7 125(3) . . . 3_565 ?
F4 C43 C44 O7 5(3) 3_565 . . 3_565 ?
F4 C43 C44 O7 5(3) 2_665 . . 2_665 ?
F4 C43 C44 O7 -115(3) . . . 2_665 ?
F4 C43 C44 O7 125(3) 3_565 . . 2_665 ?
F4 C43 C44 O7 125(3) 2_665 . . . ?
F4 C43 C44 O7 5(3) . . . . ?
F4 C43 C44 O7 -115(3) 3_565 . . . ?
O8 C44 O7 O8 53(3) . . . 3_565 ?
O8 C44 O7 O8 127(4) 2_665 . . 3_565 ?
O7 C44 O7 O8 120(3) 3_565 . . 3_565 ?
O7 C44 O7 O8 8(4) 2_665 . . 3_565 ?
C43 C44 O7 O8 -116(3) . . . 3_565 ?
O8 C44 O7 O8 -74(3) . . . 2_665 ?
O8 C44 O7 O8 -127(4) 3_565 . . 2_665 ?
O7 C44 O7 O8 -7(3) 3_565 . . 2_665 ?
O7 C44 O7 O8 -118(3) 2_665 . . 2_665 ?
C43 C44 O7 O8 117.5(19) . . . 2_665 ?
O8 C44 O8 O7 -137(2) 2_665 . . 2_665 ?
O8 C44 O8 O7 -45(3) 3_565 . . 2_665 ?
O7 C44 O8 O7 -171(4) 3_565 . . 2_665 ?
O7 C44 O8 O7 -79(2) . . . 2_665 ?
C43 C44 O8 O7 89(3) . . . 2_665 ?
O8 C44 O8 O7 33(2) 2_665 . . 3_565 ?
O8 C44 O8 O7 125(2) 3_565 . . 3_565 ?
O7 C44 O8 O7 171(4) 2_665 . . 3_565 ?
O7 C44 O8 O7 92(2) . . . 3_565 ?
C43 C44 O8 O7 -100.6(19) . . . 3_565 ?
O8 C44 O8 O8 -92(3) 2_665 . . 3_565 ?
O7 C44 O8 O8 -125(2) 3_565 . . 3_565 ?
O7 C44 O8 O8 45(3) 2_665 . . 3_565 ?
O7 C44 O8 O8 -33(2) . . . 3_565 ?
C43 C44 O8 O8 134.0(14) . . . 3_565 ?
O8 C44 O8 O8 92(3) 3_565 . . 2_665 ?
O7 C44 O8 O8 -33(2) 3_565 . . 2_665 ?
O7 C44 O8 O8 137(2) 2_665 . . 2_665 ?
O7 C44 O8 O8 59(3) . . . 2_665 ?
C43 C44 O8 O8 -134.0(14) . . . 2_665 ?
