#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:00:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178544 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/51/4065187.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_4065187
loop_
_publ_author_name
'Vicente, José'
'Abad, José Antonio'
'López-Nicolás, Rosa-María'
'Jones, Peter G.'
_publ_section_title
;
 Palladated Oligophenylene Thioethers: Synthesis and Reactivity toward
 Isocyanides, Carbon Monoxide, and Alkynes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4983
_journal_paper_doi               10.1021/om200607h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C49 H45 F3 N4 O3 Pd S2'
_chemical_formula_weight         965.41
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.251(4)
_cell_angle_beta                 91.167(4)
_cell_angle_gamma                108.462(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7151(6)
_cell_length_b                   12.2861(8)
_cell_length_c                   16.9683(11)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.3
_cell_volume                     2232.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43547
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         13029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0314
_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)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                10172
_reflns_number_total             13029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200607h_si_001.cif
_cod_data_source_block           rummel
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (35 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4065180--4065189.cif.
;
_cod_database_code               4065187
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
Pd Pd 0.034471(11) -0.017499(12) 0.217271(8) 0.01533(4) Uani 1 1 d .
S1 S 0.26668(4) 0.40212(4) 0.39770(3) 0.02569(10) Uani 1 1 d .
N1 N -0.00702(12) 0.12807(12) 0.28505(8) 0.0152(3) Uani 1 1 d .
N4 N 0.19919(12) 0.30366(13) 0.18682(8) 0.0180(3) Uani 1 1 d .
N5 N 0.29758(12) 0.11619(13) 0.22093(8) 0.0192(3) Uani 1 1 d .
N6 N 0.10738(13) -0.22425(13) 0.10843(9) 0.0205(3) Uani 1 1 d .
C10 C 0.06071(14) 0.23048(15) 0.27776(9) 0.0156(3) Uani 1 1 d .
C11 C -0.10720(15) 0.12007(15) 0.33463(10) 0.0174(3) Uani 1 1 d .
C12 C -0.22315(15) 0.09175(16) 0.29606(11) 0.0211(4) Uani 1 1 d .
C13 C -0.31695(17) 0.09082(17) 0.34532(12) 0.0300(4) Uani 1 1 d .
H13 H -0.3967 0.0727 0.3208 0.036 Uiso 1 1 calc R
C14 C -0.29563(18) 0.11584(18) 0.42917(13) 0.0342(5) Uani 1 1 d .
H14 H -0.3599 0.1177 0.4622 0.041 Uiso 1 1 calc R
C15 C -0.18100(18) 0.13819(17) 0.46513(12) 0.0301(4) Uani 1 1 d .
H15 H -0.1678 0.1532 0.5228 0.036 Uiso 1 1 calc R
C16 C -0.08422(16) 0.13925(16) 0.41878(10) 0.0220(4) Uani 1 1 d .
C17 C -0.24886(16) 0.06101(17) 0.20475(11) 0.0266(4) Uani 1 1 d .
H17A H -0.2751 -0.0256 0.1824 0.032 Uiso 1 1 calc R
H17B H -0.1753 0.0980 0.1814 0.032 Uiso 1 1 calc R
H17C H -0.3130 0.0906 0.1909 0.032 Uiso 1 1 calc R
C18 C 0.03810(17) 0.15522(19) 0.45823(11) 0.0317(5) Uani 1 1 d .
H18A H 0.0633 0.0872 0.4321 0.038 Uiso 1 1 calc R
H18B H 0.0338 0.1602 0.5166 0.038 Uiso 1 1 calc R
H18C H 0.0970 0.2287 0.4517 0.038 Uiso 1 1 calc R
C21 C 0.04500(14) 0.34619(15) 0.31571(10) 0.0164(3) Uani 1 1 d .
C22 C 0.13607(15) 0.43583(16) 0.37273(10) 0.0196(4) Uani 1 1 d .
C23 C 0.11913(16) 0.54392(16) 0.40745(11) 0.0242(4) Uani 1 1 d .
H23 H 0.1790 0.6040 0.4474 0.029 Uiso 1 1 calc R
C24 C 0.01548(17) 0.56437(17) 0.38404(11) 0.0266(4) Uani 1 1 d .
H24 H 0.0052 0.6388 0.4076 0.032 Uiso 1 1 calc R
C25 C -0.07322(16) 0.47740(16) 0.32662(11) 0.0227(4) Uani 1 1 d .
H25 H -0.1434 0.4926 0.3100 0.027 Uiso 1 1 calc R
C26 C -0.05922(15) 0.36830(16) 0.29354(10) 0.0193(3) Uani 1 1 d .
H26 H -0.1212 0.3077 0.2553 0.023 Uiso 1 1 calc R
C31 C 0.35090(15) 0.52803(16) 0.47739(10) 0.0225(4) Uani 1 1 d .
C32 C 0.44824(17) 0.61441(18) 0.46098(12) 0.0307(4) Uani 1 1 d .
H32 H 0.4665 0.6101 0.4062 0.037 Uiso 1 1 calc R
C33 C 0.51940(18) 0.70739(19) 0.52440(13) 0.0371(5) Uani 1 1 d .
H33 H 0.5866 0.7671 0.5132 0.044 Uiso 1 1 calc R
C34 C 0.49309(18) 0.7135(2) 0.60342(13) 0.0379(5) Uani 1 1 d .
H34 H 0.5429 0.7767 0.6469 0.046 Uiso 1 1 calc R
C35 C 0.39483(19) 0.6283(2) 0.61988(12) 0.0383(5) Uani 1 1 d .
H35 H 0.3757 0.6341 0.6746 0.046 Uiso 1 1 calc R
C36 C 0.32395(18) 0.53462(19) 0.55709(11) 0.0317(4) Uani 1 1 d .
H36 H 0.2570 0.4749 0.5685 0.038 Uiso 1 1 calc R
C40 C 0.15862(14) 0.22245(15) 0.22329(9) 0.0157(3) Uani 1 1 d .
C41 C 0.28215(15) 0.30188(16) 0.12642(10) 0.0197(4) Uani 1 1 d .
C42 C 0.39424(16) 0.39351(17) 0.14423(11) 0.0253(4) Uani 1 1 d .
C43 C 0.47085(18) 0.40340(19) 0.08309(13) 0.0325(5) Uani 1 1 d .
H43 H 0.5486 0.4629 0.0950 0.039 Uiso 1 1 calc R
C44 C 0.43577(19) 0.32827(19) 0.00548(13) 0.0347(5) Uani 1 1 d .
H44 H 0.4887 0.3368 -0.0359 0.042 Uiso 1 1 calc R
C45 C 0.32365(18) 0.24056(18) -0.01214(12) 0.0299(4) Uani 1 1 d .
H45 H 0.2995 0.1902 -0.0662 0.036 Uiso 1 1 calc R
C46 C 0.24495(16) 0.22448(16) 0.04804(11) 0.0232(4) Uani 1 1 d .
C47 C 0.42946(19) 0.4795(2) 0.22783(13) 0.0401(5) Uani 1 1 d .
H47A H 0.5079 0.5401 0.2287 0.048 Uiso 1 1 calc R
H47B H 0.4353 0.4365 0.2685 0.048 Uiso 1 1 calc R
H47C H 0.3680 0.5180 0.2408 0.048 Uiso 1 1 calc R
C48 C 0.12353(17) 0.12850(18) 0.02695(12) 0.0323(5) Uani 1 1 d .
H48A H 0.1234 0.0643 0.0517 0.039 Uiso 1 1 calc R
H48B H 0.1070 0.0968 -0.0326 0.039 Uiso 1 1 calc R
H48C H 0.0609 0.1616 0.0479 0.039 Uiso 1 1 calc R
C50 C 0.18790(14) 0.10972(15) 0.21689(9) 0.0163(3) Uani 1 1 d .
C51 C 0.33797(15) 0.01767(16) 0.21661(11) 0.0214(4) Uani 1 1 d .
C52 C 0.40465(16) -0.00896(17) 0.15132(12) 0.0275(4) Uani 1 1 d .
C53 C 0.44165(17) -0.10754(19) 0.14151(14) 0.0361(5) Uani 1 1 d .
H53 H 0.4822 -0.1298 0.0955 0.043 Uiso 1 1 calc R
C54 C 0.42027(18) -0.17334(19) 0.19768(14) 0.0402(5) Uani 1 1 d .
H54 H 0.4445 -0.2418 0.1898 0.048 Uiso 1 1 calc R
C55 C 0.36353(18) -0.14021(19) 0.26574(14) 0.0357(5) Uani 1 1 d .
H55 H 0.3539 -0.1835 0.3059 0.043 Uiso 1 1 calc R
C56 C 0.32007(16) -0.04442(17) 0.27670(12) 0.0267(4) Uani 1 1 d .
C57 C 0.43490(19) 0.0688(2) 0.09326(13) 0.0384(5) Uani 1 1 d .
H57A H 0.5062 0.0598 0.0668 0.046 Uiso 1 1 calc R
H57B H 0.4521 0.1521 0.1237 0.046 Uiso 1 1 calc R
H57C H 0.3661 0.0449 0.0516 0.046 Uiso 1 1 calc R
C58 C 0.25870(18) -0.0111(2) 0.35130(12) 0.0334(5) Uani 1 1 d .
H58A H 0.1745 -0.0641 0.3433 0.040 Uiso 1 1 calc R
H58B H 0.2606 0.0714 0.3603 0.040 Uiso 1 1 calc R
H58C H 0.3010 -0.0188 0.3990 0.040 Uiso 1 1 calc R
C60 C 0.08438(15) -0.14537(16) 0.14837(10) 0.0192(3) Uani 1 1 d .
C61 C 0.13729(15) -0.32329(15) 0.06499(10) 0.0188(3) Uani 1 1 d .
C62 C 0.17496(16) -0.32496(17) -0.01260(11) 0.0238(4) Uani 1 1 d .
C63 C 0.20323(17) -0.42416(18) -0.05368(11) 0.0294(4) Uani 1 1 d .
H63 H 0.2291 -0.4285 -0.1067 0.035 Uiso 1 1 calc R
C64 C 0.19446(17) -0.51617(18) -0.01906(12) 0.0322(5) Uani 1 1 d .
H64 H 0.2138 -0.5835 -0.0483 0.039 Uiso 1 1 calc R
C65 C 0.15741(17) -0.51089(17) 0.05850(12) 0.0297(4) Uani 1 1 d .
H65 H 0.1520 -0.5749 0.0819 0.036 Uiso 1 1 calc R
C66 C 0.12813(15) -0.41391(16) 0.10270(11) 0.0224(4) Uani 1 1 d .
C67 C 0.1840(2) -0.2245(2) -0.05043(13) 0.0408(5) Uani 1 1 d .
H67A H 0.2441 -0.2216 -0.0899 0.049 Uiso 1 1 calc R
H67B H 0.2088 -0.1491 -0.0076 0.049 Uiso 1 1 calc R
H67C H 0.1051 -0.2372 -0.0785 0.049 Uiso 1 1 calc R
C68 C 0.08794(18) -0.40749(18) 0.18655(11) 0.0309(4) Uani 1 1 d .
H68A H 0.0024 -0.4135 0.1847 0.037 Uiso 1 1 calc R
H68B H 0.1367 -0.3315 0.2242 0.037 Uiso 1 1 calc R
H68C H 0.0984 -0.4732 0.2055 0.037 Uiso 1 1 calc R
S2 S -0.15560(4) -0.24059(4) 0.26500(3) 0.02345(10) Uani 1 1 d .
O1 O -0.14277(10) -0.14180(11) 0.22839(7) 0.0226(3) Uani 1 1 d .
O2 O -0.05076(12) -0.22532(14) 0.31700(9) 0.0367(3) Uani 1 1 d .
O3 O -0.21240(15) -0.35492(13) 0.20950(9) 0.0442(4) Uani 1 1 d .
C99 C -0.26868(17) -0.22566(17) 0.33527(12) 0.0266(4) Uani 1 1 d .
F1 F -0.30144(11) -0.31919(11) 0.36706(8) 0.0442(3) Uani 1 1 d .
F2 F -0.36736(10) -0.22191(12) 0.29817(8) 0.0456(3) Uani 1 1 d .
F3 F -0.22623(11) -0.12846(11) 0.39683(7) 0.0373(3) Uani 1 1 d .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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_publ_flag
C60 Pd C50 94.45(7) y
C60 Pd N1 174.75(6) y
C50 Pd N1 80.82(6) y
C60 Pd O1 92.70(6) y
C50 Pd O1 172.83(6) y
N1 Pd O1 92.06(5) y
C31 S1 C22 103.74(8) y
C10 N1 C11 120.29(14) y
C10 N1 Pd 115.19(10) y
C11 N1 Pd 124.46(11) y
C40 N4 C41 124.95(15) y
C50 N5 C51 124.36(15) y
C60 N6 C61 175.62(17) y
N1 C10 C21 125.49(14) y
N1 C10 C40 113.34(14) y
C21 C10 C40 121.15(14) y
C16 C11 C12 122.57(15) ?
C16 C11 N1 118.77(15) ?
C12 C11 N1 118.65(14) ?
C13 C12 C11 117.65(17) ?
C13 C12 C17 120.08(16) ?
C11 C12 C17 122.26(15) ?
C14 C13 C12 120.92(18) ?
C15 C14 C13 120.00(17) ?
C14 C15 C16 121.43(18) ?
C15 C16 C11 117.24(17) ?
C15 C16 C18 120.70(16) ?
C11 C16 C18 122.01(15) ?
C26 C21 C22 119.42(16) ?
C26 C21 C10 120.15(15) ?
C22 C21 C10 120.40(15) ?
C23 C22 C21 119.27(16) ?
C23 C22 S1 123.62(14) ?
C21 C22 S1 117.09(13) ?
C24 C23 C22 120.33(17) ?
C25 C24 C23 120.61(17) ?
C26 C25 C24 119.62(17) ?
C25 C26 C21 120.69(16) ?
C32 C31 C36 120.07(17) ?
C32 C31 S1 120.17(14) ?
C36 C31 S1 119.58(15) ?
C31 C32 C33 119.83(19) ?
C34 C33 C32 120.1(2) ?
C33 C34 C35 120.23(19) ?
C34 C35 C36 120.12(19) ?
C35 C36 C31 119.66(19) ?
N4 C40 C10 118.35(15) y
N4 C40 C50 129.86(15) y
C10 C40 C50 111.66(14) y
C46 C41 C42 121.26(16) ?
C46 C41 N4 120.74(15) ?
C42 C41 N4 117.10(15) ?
C43 C42 C41 118.63(18) ?
C43 C42 C47 121.12(17) ?
C41 C42 C47 120.25(16) ?
C44 C43 C42 120.94(18) ?
C43 C44 C45 119.96(17) ?
C44 C45 C46 121.22(18) ?
C45 C46 C41 117.91(17) ?
C45 C46 C48 119.96(17) ?
C41 C46 C48 122.10(15) ?
N5 C50 C40 118.43(15) y
N5 C50 Pd 133.78(14) y
C40 C50 Pd 107.29(11) y
C56 C51 C52 121.50(17) ?
C56 C51 N5 122.38(16) ?
C52 C51 N5 115.98(16) ?
C53 C52 C51 118.72(19) ?
C53 C52 C57 121.11(18) ?
C51 C52 C57 120.17(17) ?
C54 C53 C52 120.6(2) ?
C53 C54 C55 120.1(2) ?
C54 C55 C56 121.4(2) ?
C55 C56 C51 117.25(18) ?
C55 C56 C58 119.94(18) ?
C51 C56 C58 122.81(17) ?
N6 C60 Pd 176.25(15) y
C66 C61 C62 123.74(16) ?
C66 C61 N6 117.67(15) ?
C62 C61 N6 118.59(16) ?
C63 C62 C61 116.96(17) ?
C63 C62 C67 121.36(16) ?
C61 C62 C67 121.68(17) ?
C64 C63 C62 121.25(17) ?
C63 C64 C65 120.09(18) ?
C64 C65 C66 121.33(18) ?
C65 C66 C61 116.62(16) ?
C65 C66 C68 121.69(17) ?
C61 C66 C68 121.69(16) ?
O3 S2 O2 117.46(10) y
O3 S2 O1 113.62(8) y
O2 S2 O1 113.61(8) y
O3 S2 C99 103.44(9) y
O2 S2 C99 104.06(9) y
O1 S2 C99 102.24(8) y
S2 O1 Pd 122.52(7) y
F2 C99 F3 108.06(16) y
F2 C99 F1 107.74(15) y
F3 C99 F1 107.52(15) y
F2 C99 S2 111.94(13) y
F3 C99 S2 111.81(13) y
F1 C99 S2 109.59(13) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C60 1.9703(18) y
Pd C50 1.9748(16) y
Pd N1 2.0781(13) y
Pd O1 2.1975(12) y
S1 C31 1.7731(18) y
S1 C22 1.7758(17) y
N1 C10 1.295(2) y
N1 C11 1.450(2) y
N4 C40 1.273(2) y
N4 C41 1.428(2) y
N5 C50 1.261(2) y
N5 C51 1.419(2) y
N6 C60 1.149(2) y
N6 C61 1.409(2) y
C10 C21 1.480(2) y
C10 C40 1.500(2) y
C11 C16 1.395(2) ?
C11 C12 1.395(2) ?
C12 C13 1.393(2) ?
C12 C17 1.502(2) ?
C13 C14 1.379(3) ?
C14 C15 1.379(3) ?
C15 C16 1.391(2) ?
C16 C18 1.503(3) ?
C21 C26 1.396(2) ?
C21 C22 1.406(2) ?
C22 C23 1.392(2) ?
C23 C24 1.385(2) ?
C24 C25 1.383(3) ?
C25 C26 1.383(2) ?
C31 C32 1.377(3) ?
C31 C36 1.384(2) ?
C32 C33 1.383(3) ?
C33 C34 1.371(3) ?
C34 C35 1.375(3) ?
C35 C36 1.380(3) ?
C40 C50 1.509(2) y
C41 C46 1.398(2) ?
C41 C42 1.401(2) ?
C42 C43 1.388(2) ?
C42 C47 1.504(3) ?
C43 C44 1.376(3) ?
C44 C45 1.380(3) ?
C45 C46 1.398(2) ?
C46 C48 1.500(3) ?
C51 C56 1.399(3) ?
C51 C52 1.401(2) ?
C52 C53 1.385(3) ?
C52 C57 1.507(3) ?
C53 C54 1.373(3) ?
C54 C55 1.383(3) ?
C55 C56 1.398(3) ?
C56 C58 1.502(3) ?
C61 C66 1.392(2) ?
C61 C62 1.394(2) ?
C62 C63 1.388(3) ?
C62 C67 1.502(3) ?
C63 C64 1.375(3) ?
C64 C65 1.387(3) ?
C65 C66 1.389(2) ?
C66 C68 1.499(2) ?
S2 O3 1.4262(15) y
S2 O2 1.4320(14) y
S2 O1 1.4633(13) y
S2 C99 1.8223(19) y
C99 F2 1.324(2) y
C99 F3 1.324(2) y
C99 F1 1.339(2) y
