#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001528.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_7001528
loop_
_publ_author_name
'Teo, Peili'
'Wang, Jing'
'Koh, L. L.'
'Hor, T. S. Andy'
_publ_section_title
;
 Isolation of cationic digold-frame with free carboxylic acid pendants
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              5009
_journal_page_last               5014
_journal_paper_doi               10.1039/b823028e
_journal_year                    2009
_chemical_formula_sum            'C40 H34 Au2 F6 N2 O10 P2 S2'
_chemical_formula_weight         1336.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.0260(10)
_cell_angle_beta                 99.8100(10)
_cell_angle_gamma                111.1180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5340(8)
_cell_length_b                   14.5704(11)
_cell_length_c                   15.1800(11)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.32
_cell_volume                     2277.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29720
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.7761
_exptl_absorpt_correction_T_min  0.1082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                8018
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823028e.txt
_cod_data_source_block           7338
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.47208(2) 0.455754(18) 0.264519(15) 0.03797(9) Uani 1 1 d . . .
Au2 Au 0.59350(2) 0.895049(19) 0.269314(16) 0.04176(9) Uani 1 1 d . . .
P1 P 0.40620(14) 0.80728(13) 0.29785(10) 0.0374(3) Uani 1 1 d . . .
P2 P 0.33756(14) 0.49173(12) 0.16572(10) 0.0329(3) Uani 1 1 d . . .
N1 N 0.6019(5) 0.4272(4) 0.3567(3) 0.0415(12) Uani 1 1 d . . .
N2 N 0.7667(5) 0.9692(4) 0.2381(4) 0.0422(12) Uani 1 1 d . . .
O1 O 0.9728(5) 0.3685(5) 0.5061(3) 0.0657(15) Uani 1 1 d . . .
H1 H 1.0251 0.3586 0.5441 0.099 Uiso 1 1 calc R . .
O2 O 0.8912(5) 0.3955(4) 0.6264(3) 0.0615(14) Uani 1 1 d . . .
O3 O 1.2111(5) 1.1116(5) 0.2080(4) 0.0779(18) Uani 1 1 d . . .
H3 H 1.2767 1.1469 0.1942 0.117 Uiso 1 1 calc R . .
O4 O 1.1137(6) 1.1567(7) 0.0967(6) 0.121(3) Uani 1 1 d . . .
C1 C 0.5871(7) 0.4152(7) 0.4392(5) 0.059(2) Uani 1 1 d . . .
H1A H 0.5108 0.4128 0.4548 0.071 Uiso 1 1 calc R . .
C2 C 0.6800(7) 0.4062(7) 0.5025(5) 0.062(2) Uani 1 1 d . . .
H2 H 0.6702 0.4039 0.5624 0.074 Uiso 1 1 calc R . .
C3 C 0.7873(6) 0.4006(5) 0.4788(4) 0.0374(13) Uani 1 1 d . . .
C4 C 0.7992(8) 0.4093(7) 0.3917(5) 0.065(2) Uani 1 1 d . . .
H4 H 0.8708 0.4057 0.3722 0.078 Uiso 1 1 calc R . .
C5 C 0.7064(8) 0.4232(7) 0.3341(5) 0.069(2) Uani 1 1 d . . .
H5 H 0.7168 0.4304 0.2751 0.082 Uiso 1 1 calc R . .
C6 C 0.8886(6) 0.3878(6) 0.5464(5) 0.0468(16) Uani 1 1 d . . .
C7 C 0.8682(6) 0.9482(6) 0.2652(5) 0.0479(16) Uani 1 1 d . . .
H7 H 0.8624 0.9008 0.3014 0.057 Uiso 1 1 calc R . .
C8 C 0.9827(6) 0.9947(5) 0.2410(5) 0.0476(16) Uani 1 1 d . . .
H8 H 1.0533 0.9788 0.2612 0.057 Uiso 1 1 calc R . .
C9 C 0.9922(6) 1.0637(5) 0.1878(5) 0.0466(15) Uani 1 1 d . . .
C10 C 0.8878(7) 1.0858(6) 0.1627(6) 0.064(2) Uani 1 1 d . . .
H10 H 0.8921 1.1339 0.1274 0.077 Uiso 1 1 calc R . .
C11 C 0.7758(7) 1.0385(6) 0.1885(6) 0.060(2) Uani 1 1 d . . .
H11 H 0.7052 1.0553 0.1708 0.072 Uiso 1 1 calc R . .
C12 C 1.1124(7) 1.1161(7) 0.1579(6) 0.062(2) Uani 1 1 d . . .
C13 C 0.3773(6) 0.6271(5) 0.1836(4) 0.0376(13) Uani 1 1 d . . .
H13A H 0.4610 0.6603 0.1708 0.045 Uiso 1 1 calc R . .
H13B H 0.3133 0.6384 0.1402 0.045 Uiso 1 1 calc R . .
C14 C 0.3813(5) 0.6748(4) 0.2812(4) 0.0345(12) Uani 1 1 d . . .
H14A H 0.4506 0.6689 0.3241 0.041 Uiso 1 1 calc R . .
H14B H 0.3003 0.6372 0.2958 0.041 Uiso 1 1 calc R . .
C1A C 0.3990(6) 0.8427(5) 0.4150(4) 0.0435(15) Uani 1 1 d . . .
C2A C 0.2959(7) 0.8558(6) 0.4399(5) 0.0543(17) Uani 1 1 d . . .
H2A H 0.2269 0.8523 0.3945 0.065 Uiso 1 1 calc R . .
C3A C 0.2932(9) 0.8746(6) 0.5332(6) 0.069(2) Uani 1 1 d . . .
H3A H 0.2226 0.8831 0.5503 0.083 Uiso 1 1 calc R . .
C4A C 0.3933(10) 0.8801(6) 0.5979(6) 0.074(3) Uani 1 1 d . . .
H4A H 0.3904 0.8915 0.6601 0.089 Uiso 1 1 calc R . .
C5A C 0.4959(9) 0.8698(7) 0.5762(5) 0.067(2) Uani 1 1 d . . .
H5A H 0.5649 0.8753 0.6228 0.081 Uiso 1 1 calc R . .
C6A C 0.5005(8) 0.8506(7) 0.4833(5) 0.064(2) Uani 1 1 d . . .
H6A H 0.5727 0.8432 0.4677 0.077 Uiso 1 1 calc R . .
C1B C 0.2687(6) 0.8081(5) 0.2213(4) 0.0430(15) Uani 1 1 d . . .
C2B C 0.2857(7) 0.8823(6) 0.1707(5) 0.0527(17) Uani 1 1 d . . .
H2B H 0.3673 0.9339 0.1801 0.063 Uiso 1 1 calc R . .
C3B C 0.1830(8) 0.8800(7) 0.1068(6) 0.065(2) Uani 1 1 d . . .
H3B H 0.1948 0.9296 0.0724 0.078 Uiso 1 1 calc R . .
C4B C 0.0628(8) 0.8043(8) 0.0937(6) 0.070(2) Uani 1 1 d . . .
H4B H -0.0067 0.8024 0.0498 0.083 Uiso 1 1 calc R . .
C5B C 0.0435(7) 0.7324(7) 0.1433(6) 0.070(2) Uani 1 1 d . . .
H5B H -0.0390 0.6819 0.1340 0.084 Uiso 1 1 calc R . .
C6B C 0.1455(6) 0.7334(6) 0.2080(5) 0.0552(19) Uani 1 1 d . . .
H6B H 0.1318 0.6841 0.2426 0.066 Uiso 1 1 calc R . .
C1C C 0.1744(5) 0.4377(5) 0.1772(4) 0.0425(14) Uani 1 1 d . . .
C2C C 0.0764(7) 0.4404(8) 0.1151(6) 0.072(3) Uani 1 1 d . . .
H2C H 0.0932 0.4703 0.0656 0.086 Uiso 1 1 calc R . .
C3C C -0.0493(7) 0.3990(9) 0.1245(7) 0.094(4) Uani 1 1 d . . .
H3C H -0.1167 0.4018 0.0818 0.112 Uiso 1 1 calc R . .
C4C C -0.0734(8) 0.3557(9) 0.1942(7) 0.095(4) Uani 1 1 d . . .
H4C H -0.1583 0.3273 0.1998 0.113 Uiso 1 1 calc R . .
C5C C 0.0222(9) 0.3519(8) 0.2570(7) 0.084(3) Uani 1 1 d . . .
H5C H 0.0035 0.3216 0.3060 0.101 Uiso 1 1 calc R . .
C6C C 0.1488(7) 0.3930(6) 0.2491(5) 0.059(2) Uani 1 1 d . . .
H6C H 0.2155 0.3902 0.2924 0.071 Uiso 1 1 calc R . .
C1D C 0.3267(5) 0.4437(5) 0.0458(4) 0.0380(13) Uani 1 1 d . . .
C2D C 0.3426(6) 0.5077(6) -0.0164(4) 0.0467(16) Uani 1 1 d . . .
H2D H 0.3622 0.5772 0.0039 0.056 Uiso 1 1 calc R . .
C3D C 0.3287(7) 0.4662(8) -0.1064(5) 0.061(2) Uani 1 1 d . . .
H3D H 0.3358 0.5075 -0.1486 0.073 Uiso 1 1 calc R . .
C4D C 0.3047(7) 0.3656(9) -0.1375(5) 0.071(3) Uani 1 1 d . . .
H4D H 0.2988 0.3395 -0.1995 0.085 Uiso 1 1 calc R . .
C5D C 0.2897(8) 0.3055(7) -0.0787(6) 0.073(2) Uani 1 1 d . . .
H5D H 0.2690 0.2361 -0.1009 0.088 Uiso 1 1 calc R . .
C6D C 0.3043(6) 0.3438(6) 0.0172(5) 0.0491(16) Uani 1 1 d . . .
H6D H 0.2988 0.3018 0.0588 0.059 Uiso 1 1 calc R . .
S1 S 0.75735(18) 0.71460(14) 0.42694(12) 0.0524(4) Uani 1 1 d . . .
O5 O 0.7114(6) 0.7581(5) 0.3613(4) 0.087(2) Uani 1 1 d . . .
O6 O 0.8338(6) 0.6630(5) 0.3980(4) 0.0792(18) Uani 1 1 d . . .
O7 O 0.6645(9) 0.6622(6) 0.4699(7) 0.146(4) Uani 1 1 d . . .
C15 C 0.8644(11) 0.8183(10) 0.5200(9) 0.107(4) Uani 1 1 d . . .
F1 F 0.8127(7) 0.8763(6) 0.5517(5) 0.156(4) Uani 1 1 d . . .
F2 F 0.9585(9) 0.8775(8) 0.4839(9) 0.200(5) Uani 1 1 d . . .
F3 F 0.9268(10) 0.7968(8) 0.5825(5) 0.188(5) Uani 1 1 d . . .
S2 S 0.5239(2) 0.1957(2) 0.13435(17) 0.0764(7) Uani 1 1 d DU . .
C16 C 0.4954(11) 0.1463(7) 0.0140(5) 0.177(7) Uani 1 1 d DU . .
O8 O 0.4161(8) 0.2048(8) 0.1533(7) 0.169(5) Uani 1 1 d DU . .
F4 F 0.4922(15) 0.2137(10) -0.0295(6) 0.260(7) Uani 1 1 d DU . .
O9 O 0.5732(11) 0.1439(9) 0.1813(5) 0.224(7) Uani 1 1 d DU . .
F5 F 0.5905(15) 0.1236(11) 0.0024(7) 0.284(8) Uani 1 1 d DU . .
O10 O 0.6162(10) 0.2972(6) 0.1421(9) 0.284(9) Uani 1 1 d DU . .
F6 F 0.3903(13) 0.0696(11) -0.0088(9) 0.414(12) Uani 1 1 d DU . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
N1 Au1 P2 178.03(15) . . ?
N2 Au2 P1 176.80(16) . . ?
C1A P1 C1B 109.4(3) . . ?
C1A P1 C14 103.9(3) . . ?
C1B P1 C14 105.1(3) . . ?
C1A P1 Au2 114.0(2) . . ?
C1B P1 Au2 114.0(2) . . ?
C14 P1 Au2 109.51(18) . . ?
C1D P2 C1C 104.6(3) . . ?
C1D P2 C13 107.4(3) . . ?
C1C P2 C13 104.9(3) . . ?
C1D P2 Au1 114.3(2) . . ?
C1C P2 Au1 112.2(2) . . ?
C13 P2 Au1 112.7(2) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Au1 122.7(4) . . ?
C5 N1 Au1 119.5(4) . . ?
C7 N2 C11 119.2(6) . . ?
C7 N2 Au2 121.5(4) . . ?
C11 N2 Au2 119.3(4) . . ?
N1 C1 C2 121.8(6) . . ?
C1 C2 C3 120.3(6) . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C6 121.7(6) . . ?
C2 C3 C6 121.1(6) . . ?
C5 C4 C3 119.4(7) . . ?
N1 C5 C4 123.4(6) . . ?
O2 C6 O1 125.4(6) . . ?
O2 C6 C3 123.3(6) . . ?
O1 C6 C3 111.3(5) . . ?
N2 C7 C8 121.6(6) . . ?
C9 C8 C7 119.8(6) . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 C12 119.6(6) . . ?
C8 C9 C12 122.9(6) . . ?
C9 C10 C11 121.0(7) . . ?
N2 C11 C10 120.8(6) . . ?
O4 C12 O3 125.2(7) . . ?
O4 C12 C9 123.1(7) . . ?
O3 C12 C9 111.7(6) . . ?
C14 C13 P2 112.1(4) . . ?
C13 C14 P1 112.9(4) . . ?
C2A C1A C6A 118.8(6) . . ?
C2A C1A P1 123.9(5) . . ?
C6A C1A P1 117.2(5) . . ?
C1A C2A C3A 120.2(7) . . ?
C4A C3A C2A 119.4(8) . . ?
C5A C4A C3A 121.9(8) . . ?
C4A C5A C6A 119.8(8) . . ?
C1A C6A C5A 120.0(7) . . ?
C2B C1B C6B 118.8(6) . . ?
C2B C1B P1 119.5(5) . . ?
C6B C1B P1 121.6(5) . . ?
C3B C2B C1B 120.4(7) . . ?
C4B C3B C2B 119.6(7) . . ?
C5B C4B C3B 121.1(7) . . ?
C4B C5B C6B 120.2(8) . . ?
C5B C6B C1B 119.9(7) . . ?
C2C C1C C6C 119.5(6) . . ?
C2C C1C P2 120.6(5) . . ?
C6C C1C P2 119.9(5) . . ?
C1C C2C C3C 120.4(8) . . ?
C4C C3C C2C 119.8(9) . . ?
C3C C4C C5C 121.1(8) . . ?
C4C C5C C6C 120.1(9) . . ?
C1C C6C C5C 119.1(8) . . ?
C6D C1D C2D 120.8(6) . . ?
C6D C1D P2 117.9(5) . . ?
C2D C1D P2 121.2(5) . . ?
C3D C2D C1D 118.4(7) . . ?
C2D C3D C4D 122.1(7) . . ?
C5D C4D C3D 119.3(7) . . ?
C4D C5D C6D 121.9(9) . . ?
C1D C6D C5D 117.4(7) . . ?
O5 S1 O7 113.4(6) . . ?
O5 S1 O6 114.2(4) . . ?
O7 S1 O6 115.4(5) . . ?
O5 S1 C15 105.5(6) . . ?
O7 S1 C15 101.5(7) . . ?
O6 S1 C15 105.0(5) . . ?
F3 C15 F1 111.7(12) . . ?
F3 C15 F2 102.6(11) . . ?
F1 C15 F2 105.3(12) . . ?
F3 C15 S1 116.1(10) . . ?
F1 C15 S1 113.4(8) . . ?
F2 C15 S1 106.2(10) . . ?
O9 S2 O8 117.2(5) . . ?
O9 S2 O10 112.5(5) . . ?
O8 S2 O10 106.9(5) . . ?
O9 S2 C16 110.1(5) . . ?
O8 S2 C16 109.7(5) . . ?
O10 S2 C16 99.0(5) . . ?
F6 C16 F4 112.3(8) . . ?
F6 C16 F5 112.5(8) . . ?
F4 C16 F5 108.8(7) . . ?
F6 C16 S2 106.2(7) . . ?
F4 C16 S2 110.0(7) . . ?
F5 C16 S2 106.8(7) . . ?
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
Au1 N1 2.071(5) . ?
Au1 P2 2.2296(14) . ?
Au2 N2 2.076(5) . ?
Au2 P1 2.2342(16) . ?
P1 C1A 1.797(7) . ?
P1 C1B 1.804(6) . ?
P1 C14 1.815(6) . ?
P2 C1D 1.810(6) . ?
P2 C1C 1.811(6) . ?
P2 C13 1.821(6) . ?
N1 C1 1.322(8) . ?
N1 C5 1.327(9) . ?
N2 C7 1.328(8) . ?
N2 C11 1.338(8) . ?
O1 C6 1.320(8) . ?
O2 C6 1.195(8) . ?
O3 C12 1.285(9) . ?
O4 C12 1.177(9) . ?
C1 C2 1.371(9) . ?
C2 C3 1.372(9) . ?
C3 C4 1.372(9) . ?
C3 C6 1.503(8) . ?
C4 C5 1.358(9) . ?
C7 C8 1.391(9) . ?
C8 C9 1.372(9) . ?
C9 C10 1.363(9) . ?
C9 C12 1.507(9) . ?
C10 C11 1.383(10) . ?
C13 C14 1.520(8) . ?
C1A C2A 1.375(9) . ?
C1A C6A 1.382(10) . ?
C2A C3A 1.407(10) . ?
C3A C4A 1.351(12) . ?
C4A C5A 1.333(12) . ?
C5A C6A 1.409(10) . ?
C1B C2B 1.398(9) . ?
C1B C6B 1.401(10) . ?
C2B C3B 1.384(10) . ?
C3B C4B 1.383(12) . ?
C4B C5B 1.360(12) . ?
C5B C6B 1.392(10) . ?
C1C C2C 1.360(10) . ?
C1C C6C 1.378(9) . ?
C2C C3C 1.397(11) . ?
C3C C4C 1.334(14) . ?
C4C C5C 1.353(14) . ?
C5C C6C 1.400(11) . ?
C1D C6D 1.366(9) . ?
C1D C2D 1.418(8) . ?
C2D C3D 1.362(10) . ?
C3D C4D 1.376(12) . ?
C4D C5D 1.335(13) . ?
C5D C6D 1.433(10) . ?
S1 O5 1.391(6) . ?
S1 O7 1.400(7) . ?
S1 O6 1.429(5) . ?
S1 C15 1.787(11) . ?
C15 F3 1.240(13) . ?
C15 F1 1.279(12) . ?
C15 F2 1.377(17) . ?
S2 O9 1.319(6) . ?
S2 O8 1.369(6) . ?
S2 O10 1.450(7) . ?
S2 C16 1.782(7) . ?
C16 F6 1.265(9) . ?
C16 F4 1.275(8) . ?
C16 F5 1.285(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O6 0.83 1.87 2.673(7) 163.5 2_766
O3 H3 O8 0.83 1.79 2.615(8) 171.0 1_665
