#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325842.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_4325842
loop_
_publ_author_name
'Jian Hu'
'Minh-Hai Nguyen'
'John H. K. Yip'
_publ_section_title
;
 Metallacyclophanes of 1,6-Bis(diphenylphosphino)pyrene: Excimeric
 Emission and Effect of Oxygen on Stability of the Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7429
_journal_page_last               7439
_journal_paper_doi               10.1021/ic102441b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C98 H96 Ag2 F6 O10 P4 S2'
_chemical_formula_weight         1951.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.413(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.243(7)
_cell_length_b                   13.339(3)
_cell_length_c                   24.388(6)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.27
_cell_volume                     9685(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.756
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0858
_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)+(0.1429P)²+62.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                6838
_reflns_number_total             8523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102441b_si_002_1.cif
_cod_data_source_block           5352a
_cod_original_cell_volume        9686(4)
_cod_database_code               4325842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.161254(16) 0.84508(4) 0.44000(2) 0.0504(2) Uani 1 1 d .
P1 P 0.16774(5) 0.97322(13) 0.37143(7) 0.0445(4) Uani 1 1 d .
P2 P 0.10038(5) 0.77261(14) 0.45973(7) 0.0473(4) Uani 1 1 d .
C1 C 0.11334(19) 0.9893(4) 0.3051(3) 0.0391(13) Uani 1 1 d .
C2 C 0.0943(2) 1.0847(5) 0.2871(3) 0.0460(14) Uani 1 1 d .
H2 H 0.1104 1.1415 0.3084 0.055 Uiso 1 1 calc R
C3 C 0.0521(2) 1.0970(4) 0.2384(3) 0.0423(13) Uani 1 1 d .
H3 H 0.0401 1.1618 0.2273 0.051 Uiso 1 1 calc R
C4 C -0.01610(19) 1.0251(5) 0.1554(3) 0.0398(13) Uani 1 1 d .
H4 H -0.0288 1.0892 0.1439 0.048 Uiso 1 1 calc R
C5 C -0.03922(18) 0.9458(4) 0.1243(2) 0.0378(13) Uani 1 1 d .
H5 H -0.0677 0.9556 0.0912 0.045 Uiso 1 1 calc R
C6 C -0.0452(2) 0.7604(5) 0.1055(3) 0.0455(14) Uani 1 1 d .
C7 C -0.0268(3) 0.6652(5) 0.1258(4) 0.065(2) Uani 1 1 d .
H7 H -0.0428 0.6085 0.1041 0.078 Uiso 1 1 calc R
C8 C 0.0133(3) 0.6520(5) 0.1758(4) 0.073(2) Uani 1 1 d .
H8 H 0.0241 0.5867 0.1884 0.088 Uiso 1 1 calc R
C9 C 0.0824(2) 0.7247(5) 0.2587(3) 0.0589(19) Uani 1 1 d .
H9 H 0.0946 0.6602 0.2710 0.071 Uiso 1 1 calc R
C10 C 0.1065(2) 0.8039(5) 0.2884(3) 0.0455(14) Uani 1 1 d .
H10 H 0.1354 0.7939 0.3203 0.055 Uiso 1 1 calc R
C11 C 0.04579(18) 0.9172(4) 0.2232(2) 0.0337(12) Uani 1 1 d .
C12 C 0.0205(2) 0.8330(4) 0.1902(3) 0.0375(13) Uani 1 1 d .
C3A C 0.02757(19) 1.0160(4) 0.2061(3) 0.0361(12) Uani 1 1 d .
C5A C -0.02183(19) 0.8448(4) 0.1397(3) 0.0384(13) Uani 1 1 d .
C8A C 0.0388(2) 0.7343(5) 0.2088(3) 0.0529(17) Uani 1 1 d .
C10A C 0.08937(18) 0.9049(4) 0.2732(2) 0.0364(12) Uani 1 1 d .
C1B C 0.2057(2) 0.9466(5) 0.3380(3) 0.0492(15) Uani 1 1 d .
C2B C 0.2464(2) 0.9034(6) 0.3747(3) 0.0620(19) Uani 1 1 d .
H2B H 0.2535 0.8861 0.4153 0.074 Uiso 1 1 calc R
C3B C 0.2766(3) 0.8854(8) 0.3516(4) 0.077(2) Uani 1 1 d .
H3B H 0.3047 0.8571 0.3772 0.093 Uiso 1 1 calc R
C4B C 0.2669(3) 0.9074(9) 0.2930(5) 0.094(3) Uani 1 1 d .
H4B H 0.2883 0.8968 0.2782 0.113 Uiso 1 1 calc R
C5B C 0.2255(3) 0.9456(12) 0.2556(4) 0.122(5) Uani 1 1 d .
H5B H 0.2176 0.9575 0.2140 0.147 Uiso 1 1 calc R
C6B C 0.1957(3) 0.9662(9) 0.2782(4) 0.087(3) Uani 1 1 d .
H6B H 0.1677 0.9946 0.2524 0.104 Uiso 1 1 calc R
C1C C 0.1823(2) 1.0992(6) 0.4022(4) 0.068(2) Uani 1 1 d .
C2C C 0.2022(4) 1.1672(7) 0.3786(5) 0.101(4) Uani 1 1 d .
H2C H 0.2092 1.1477 0.3469 0.121 Uiso 1 1 calc R
C3C C 0.2117(5) 1.2650(10) 0.4021(8) 0.138(6) Uani 1 1 d .
H3C H 0.2257 1.3106 0.3867 0.165 Uiso 1 1 calc R
C4C C 0.2008(5) 1.2933(12) 0.4463(9) 0.145(7) Uani 1 1 d .
H4C H 0.2070 1.3593 0.4612 0.174 Uiso 1 1 calc R
C5C C 0.1811(5) 1.2302(12) 0.4699(8) 0.152(7) Uani 1 1 d .
H5C H 0.1732 1.2523 0.5004 0.183 Uiso 1 1 calc R
C6C C 0.1722(3) 1.1285(8) 0.4481(5) 0.099(4) Uani 1 1 d .
H6C H 0.1595 1.0828 0.4654 0.118 Uiso 1 1 calc R
C1D C 0.1113(2) 0.6474(6) 0.4918(3) 0.0593(19) Uani 1 1 d .
C2D C 0.1418(3) 0.5893(6) 0.4825(4) 0.078(2) Uani 1 1 d .
H2D H 0.1571 0.6155 0.4612 0.093 Uiso 1 1 calc R
C3D C 0.1499(4) 0.4917(8) 0.5045(6) 0.110(4) Uani 1 1 d .
H3D H 0.1700 0.4517 0.4967 0.132 Uiso 1 1 calc R
C4D C 0.1303(4) 0.4537(8) 0.5359(6) 0.103(3) Uani 1 1 d .
H4D H 0.1367 0.3877 0.5507 0.123 Uiso 1 1 calc R
C5D C 0.1002(5) 0.5107(9) 0.5472(6) 0.113(4) Uani 1 1 d .
H5D H 0.0866 0.4840 0.5705 0.136 Uiso 1 1 calc R
C6D C 0.0896(4) 0.6095(8) 0.5236(5) 0.093(3) Uani 1 1 d .
H6D H 0.0683 0.6480 0.5298 0.111 Uiso 1 1 calc R
C1E C 0.0914(2) 0.8428(6) 0.5171(3) 0.0520(17) Uani 1 1 d .
C2E C 0.1295(3) 0.8721(10) 0.5677(4) 0.105(4) Uani 1 1 d .
H2E H 0.1580 0.8606 0.5696 0.126 Uiso 1 1 calc R
C3E C 0.1256(4) 0.9185(15) 0.6157(5) 0.157(7) Uani 1 1 d .
H3E H 0.1517 0.9344 0.6513 0.188 Uiso 1 1 calc R
C4E C 0.0851(4) 0.9419(11) 0.6127(5) 0.120(5) Uani 1 1 d .
H4E H 0.0833 0.9768 0.6450 0.144 Uiso 1 1 calc R
C5E C 0.0481(3) 0.9150(8) 0.5639(4) 0.078(2) Uani 1 1 d .
H5E H 0.0199 0.9316 0.5617 0.094 Uiso 1 1 calc R
C6E C 0.0502(3) 0.8627(6) 0.5157(4) 0.0616(19) Uani 1 1 d .
H6E H 0.0237 0.8410 0.4824 0.074 Uiso 1 1 calc R
S1 S 0.26421(5) 0.86663(13) 0.56710(7) 0.0483(4) Uani 1 1 d .
O1 O 0.22201(16) 0.8143(4) 0.5417(2) 0.0592(12) Uani 1 1 d .
O2 O 0.26715(19) 0.9483(4) 0.5305(3) 0.0709(15) Uani 1 1 d .
O3 O 0.30232(16) 0.8012(4) 0.5932(2) 0.0595(13) Uani 1 1 d .
C13 C 0.2644(3) 0.9290(8) 0.6333(4) 0.076(2) Uani 1 1 d .
F1 F 0.2319(2) 0.9968(4) 0.6165(3) 0.110(2) Uani 1 1 d .
F2 F 0.2583(3) 0.8637(5) 0.6693(3) 0.112(2) Uani 1 1 d .
F3 F 0.3021(2) 0.9754(6) 0.6657(3) 0.123(2) Uani 1 1 d .
O1S O 0.0780(7) 0.3649(13) 0.2655(7) 0.288(10) Uani 1 1 d DU
C1S C 0.0502(8) 0.3633(19) 0.3415(8) 0.261(15) Uani 1 1 d DU
H1S1 H 0.0220 0.3615 0.3045 0.391 Uiso 1 1 calc R
H1S2 H 0.0476 0.4086 0.3708 0.391 Uiso 1 1 calc R
H1S3 H 0.0574 0.2965 0.3590 0.391 Uiso 1 1 calc R
C2S C 0.0867(7) 0.3989(19) 0.3262(8) 0.270(15) Uani 1 1 d DU
H2S1 H 0.0882 0.4723 0.3278 0.324 Uiso 1 1 calc R
H2S2 H 0.1157 0.3727 0.3563 0.324 Uiso 1 1 calc R
C3S C 0.1056(6) 0.372(2) 0.2332(11) 0.276(15) Uani 1 1 d DU
H3S1 H 0.1310 0.3253 0.2514 0.332 Uiso 1 1 calc R
H3S2 H 0.1175 0.4399 0.2366 0.332 Uiso 1 1 calc R
C4S C 0.0776(12) 0.346(2) 0.1673(10) 0.36(2) Uani 1 1 d DU
H4S1 H 0.0660 0.4068 0.1439 0.544 Uiso 1 1 calc R
H4S2 H 0.0528 0.3035 0.1635 0.544 Uiso 1 1 calc R
H4S3 H 0.0959 0.3104 0.1517 0.544 Uiso 1 1 calc R
O2S O 0.1356(4) 0.2371(7) 0.6094(6) 0.166(4) Uani 1 1 d DU
C5S C 0.2078(6) 0.2985(19) 0.6803(9) 0.313(18) Uani 1 1 d DU
H5S1 H 0.2191 0.2412 0.6669 0.470 Uiso 1 1 calc R
H5S2 H 0.2269 0.3107 0.7234 0.470 Uiso 1 1 calc R
H5S3 H 0.2079 0.3571 0.6568 0.470 Uiso 1 1 calc R
C6S C 0.1607(7) 0.2774(18) 0.6707(7) 0.246(13) Uani 1 1 d DU
H6S1 H 0.1611 0.2289 0.7011 0.295 Uiso 1 1 calc R
H6S2 H 0.1465 0.3392 0.6752 0.295 Uiso 1 1 calc R
C7S C 0.0886(5) 0.210(2) 0.5801(11) 0.304(17) Uani 1 1 d DU
H7S1 H 0.0701 0.2684 0.5778 0.365 Uiso 1 1 calc R
H7S2 H 0.0827 0.1576 0.6038 0.365 Uiso 1 1 calc R
C8S C 0.0770(9) 0.172(3) 0.5167(11) 0.40(3) Uani 1 1 d DU
H8S1 H 0.0563 0.2185 0.4868 0.606 Uiso 1 1 calc R
H8S2 H 0.0630 0.1068 0.5111 0.606 Uiso 1 1 calc R
H8S3 H 0.1041 0.1670 0.5114 0.606 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ag1 P1 121.58(14) . .
O1 Ag1 P2 96.64(13) . .
P1 Ag1 P2 136.71(6) . .
C1B P1 C1C 104.8(4) . .
C1B P1 C1 103.7(3) . .
C1C P1 C1 103.6(3) . .
C1B P1 Ag1 117.2(2) . .
C1C P1 Ag1 116.6(3) . .
C1 P1 Ag1 109.4(2) . .
C1D P2 C1E 102.3(3) . .
C1D P2 C6 103.0(3) . 2
C1E P2 C6 105.8(3) . 2
C1D P2 Ag1 114.9(3) . .
C1E P2 Ag1 112.2(2) . .
C6 P2 Ag1 117.2(2) 2 .
C10A C1 C2 119.4(5) . .
C10A C1 P1 119.5(4) . .
C2 C1 P1 121.1(4) . .
C3 C2 C1 121.3(6) . .
C3A C3 C2 121.0(6) . .
C5 C4 C3A 122.2(5) . .
C4 C5 C5A 122.0(5) . .
C7 C6 C5A 118.4(6) . .
C7 C6 P2 120.1(5) . 2
C5A C6 P2 121.4(5) . 2
C8 C7 C6 122.3(6) . .
C7 C8 C8A 120.9(7) . .
C10 C9 C8A 122.0(6) . .
C9 C10 C10A 122.0(5) . .
C12 C11 C10A 120.9(5) . .
C12 C11 C3A 119.7(5) . .
C10A C11 C3A 119.5(5) . .
C5A C12 C11 121.2(5) . .
C5A C12 C8A 119.8(5) . .
C11 C12 C8A 119.0(5) . .
C3 C3A C4 122.9(5) . .
C3 C3A C11 119.4(5) . .
C4 C3A C11 117.7(5) . .
C12 C5A C6 120.1(6) . .
C12 C5A C5 117.3(5) . .
C6 C5A C5 122.5(5) . .
C8 C8A C9 123.0(6) . .
C8 C8A C12 118.3(6) . .
C9 C8A C12 118.7(6) . .
C1 C10A C11 119.5(5) . .
C1 C10A C10 123.1(5) . .
C11 C10A C10 117.4(5) . .
C6B C1B C2B 118.4(7) . .
C6B C1B P1 123.6(5) . .
C2B C1B P1 118.0(5) . .
C3B C2B C1B 119.7(7) . .
C4B C3B C2B 121.5(8) . .
C3B C4B C5B 118.8(8) . .
C6B C5B C4B 120.2(8) . .
C5B C6B C1B 121.2(7) . .
C6C C1C C2C 119.4(9) . .
C6C C1C P1 119.2(8) . .
C2C C1C P1 121.4(8) . .
C1C C2C C3C 120.1(14) . .
C4C C3C C2C 119.9(17) . .
C3C C4C C5C 121.9(15) . .
C4C C5C C6C 119.5(16) . .
C1C C6C C5C 119.2(14) . .
C6D C1D C2D 119.9(8) . .
C6D C1D P2 122.1(6) . .
C2D C1D P2 118.0(6) . .
C1D C2D C3D 119.7(9) . .
C4D C3D C2D 121.9(11) . .
C3D C4D C5D 119.8(10) . .
C4D C5D C6D 120.3(11) . .
C1D C6D C5D 118.3(10) . .
C2E C1E C6E 118.5(7) . .
C2E C1E P2 115.8(6) . .
C6E C1E P2 125.5(6) . .
C1E C2E C3E 119.4(9) . .
C4E C3E C2E 121.7(10) . .
C5E C4E C3E 119.4(9) . .
C4E C5E C6E 121.2(8) . .
C1E C6E C5E 119.7(7) . .
O3 S1 O1 113.3(3) . .
O3 S1 O2 116.5(3) . .
O1 S1 O2 115.0(3) . .
O3 S1 C13 103.4(4) . .
O1 S1 C13 102.9(4) . .
O2 S1 C13 103.3(4) . .
S1 O1 Ag1 124.4(3) . .
F3 C13 F2 107.6(8) . .
F3 C13 F1 107.2(8) . .
F2 C13 F1 108.2(8) . .
F3 C13 S1 112.3(7) . .
F2 C13 S1 110.4(6) . .
F1 C13 S1 111.0(6) . .
C2S O1S C3S 130.2(17) . .
O1S C2S C1S 109.8(5) . .
O1S C3S C4S 109.0(5) . .
C7S O2S C6S 126.9(13) . .
O2S C6S C5S 108.1(5) . .
O2S C7S C8S 108.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.437(5) .
Ag1 P1 2.4668(18) .
Ag1 P2 2.4753(19) .
P1 C1B 1.816(7) .
P1 C1C 1.816(8) .
P1 C1 1.825(6) .
P2 C1D 1.811(7) .
P2 C1E 1.816(7) .
P2 C6 1.823(6) 2
C1 C10A 1.399(8) .
C1 C2 1.402(9) .
C2 C3 1.387(9) .
C3 C3A 1.371(8) .
C4 C5 1.329(8) .
C4 C3A 1.432(8) .
C5 C5A 1.449(8) .
C6 C7 1.401(10) .
C6 C5A 1.410(8) .
C6 P2 1.823(6) 2
C7 C8 1.360(11) .
C8 C8A 1.402(10) .
C9 C10 1.328(9) .
C9 C8A 1.426(9) .
C10 C10A 1.445(9) .
C11 C12 1.420(8) .
C11 C10A 1.428(7) .
C11 C3A 1.433(8) .
C12 C5A 1.407(8) .
C12 C8A 1.436(8) .
C1B C6B 1.368(10) .
C1B C2B 1.374(10) .
C2B C3B 1.373(11) .
C3B C4B 1.351(12) .
C4B C5B 1.368(13) .
C5B C6B 1.360(13) .
C1C C6C 1.361(14) .
C1C C2C 1.389(15) .
C2C C3C 1.403(17) .
C3C C4C 1.34(2) .
C4C C5C 1.34(3) .
C5C C6C 1.438(16) .
C1D C6D 1.369(12) .
C1D C2D 1.373(11) .
C2D C3D 1.389(13) .
C3D C4D 1.307(16) .
C4D C5D 1.377(17) .
C5D C6D 1.417(15) .
C1E C2E 1.375(11) .
C1E C6E 1.380(10) .
C2E C3E 1.380(13) .
C3E C4E 1.351(16) .
C4E C5E 1.325(14) .
C5E C6E 1.396(11) .
S1 O3 1.433(5) .
S1 O1 1.438(5) .
S1 O2 1.439(6) .
S1 C13 1.814(8) .
C13 F3 1.302(11) .
C13 F2 1.315(11) .
C13 F1 1.326(11) .
O1S C2S 1.450(5) .
O1S C3S 1.454(5) .
C1S C2S 1.497(5) .
C3S C4S 1.497(5) .
O2S C7S 1.447(5) .
O2S C6S 1.451(5) .
C5S C6S 1.504(5) .
C7S C8S 1.503(5) .
