#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/01/8000195.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_8000195
loop_
_publ_author_name
'Fujiwara, Emiko'
'Aonuma, Shuji'
'Fujiwara, Hideki'
'Sugimoto, Toyonari'
'Misaki, Yohji'
_publ_section_title
;
 New π-Electron Donors with a 2,2,5,5-Tetramethylpyrrolin-1-yloxyl
 Radical Designed for Magnetic Molecular Conductors
;
_journal_issue                   1
_journal_name_full               'Chemistry Letters'
_journal_page_first              84
_journal_paper_doi               10.1246/cl.2008.84
_journal_volume                  37
_journal_year                    2008
_chemical_formula_moiety         'C20 H23 N2 O S8 '
_chemical_formula_sum            'C20 H23 N2 O S8'
_chemical_formula_weight         563.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.25(4)
_cell_angle_beta                 100.63(4)
_cell_angle_gamma                87.81(3)
_cell_formula_units_Z            2
_cell_length_a                   10.962(5)
_cell_length_b                   17.938(7)
_cell_length_c                   6.670(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      8.8
_cell_measurement_theta_min      3.5
_cell_volume                     1272.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15600
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        -2.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             586.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3017
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3.1242    2.0213    2.5068
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3012
_reflns_number_total             7439
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            37-84sup1.cif
_cod_data_source_block           '_ETR'
_cod_original_cell_volume        1272(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C20 H23 N2 O S8 '
_cod_database_code               8000195
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
S(1) S 0.6905(2) 0.42458(7) -0.0361(2) 0.0548(4) Uani 1.00 1 d
S(2) S 0.7263(2) 0.38174(8) 0.4623(2) 0.0556(4) Uani 1.00 1 d
S(3) S 0.7079(1) 0.25926(6) -0.1615(2) 0.0466(3) Uani 1.00 1 d
S(4) S 0.7356(1) 0.22283(6) 0.2615(2) 0.0414(3) Uani 1.00 1 d
S(5) S 0.7902(1) 0.08628(6) -0.3251(2) 0.0407(3) Uani 1.00 1 d
S(6) S 0.7981(1) 0.04962(6) 0.0940(2) 0.0379(3) Uani 1.00 1 d
S(7) S 0.8835(1) -0.06129(6) -0.4964(2) 0.0435(3) Uani 1.00 1 d
S(8) S 0.8830(1) -0.10969(6) -0.0187(2) 0.0393(3) Uani 1.00 1 d
O(1) O 0.6889(4) -0.4177(2) -0.1824(8) 0.063(1) Uani 1.00 1 d
N(1) N 0.7577(4) -0.3628(2) -0.1914(8) 0.047(1) Uani 1.00 1 d
N(2) N 0.4664(9) 0.0720(7) 0.298(2) 0.137(5) Uani 1.00 1 d
C(1) C 0.674(1) 0.4870(4) 0.197(1) 0.081(2) Uani 1.00 1 d
C(2) C 0.6298(8) 0.4558(3) 0.359(1) 0.067(2) Uani 1.00 1 d
C(3) C 0.7114(5) 0.3356(2) 0.0422(7) 0.035(1) Uani 1.00 1 d
C(4) C 0.7247(5) 0.3190(2) 0.2323(7) 0.036(1) Uani 1.00 1 d
C(5) C 0.7478(5) 0.1912(2) 0.0028(7) 0.035(1) Uani 1.00 1 d
C(6) C 0.7778(5) 0.1193(2) -0.0670(7) 0.033(1) Uani 1.00 1 d
C(7) C 0.8478(4) -0.0039(2) -0.2799(6) 0.030(1) Uani 1.00 1 d
C(8) C 0.8499(4) -0.0199(2) -0.0883(7) 0.030(1) Uani 1.00 1 d
C(9) C 0.8893(6) -0.1555(3) -0.4330(8) 0.049(1) Uani 1.00 1 d
C(10) C 0.8176(5) -0.1664(2) -0.2643(7) 0.036(1) Uani 1.00 1 d
C(11) C 0.8233(5) -0.2473(2) -0.2243(8) 0.038(1) Uani 1.00 1 d
C(12) C 0.9208(5) -0.2865(3) -0.1689(9) 0.045(1) Uani 1.00 1 d
C(13) C 0.7051(5) -0.2903(3) -0.2488(9) 0.041(1) Uani 1.00 1 d
C(14) C 0.8955(5) -0.3651(3) -0.135(1) 0.048(2) Uani 1.00 1 d
C(15) C 0.6219(7) -0.2567(4) -0.096(1) 0.064(2) Uani 1.00 1 d
C(16) C 0.6335(7) -0.3035(4) -0.470(1) 0.064(2) Uani 1.00 1 d
C(17) C 0.9344(8) -0.3774(5) 0.087(1) 0.075(2) Uani 1.00 1 d
C(18) C 0.9468(7) -0.4279(4) -0.283(2) 0.075(2) Uani 1.00 1 d
C(19) C 0.5433(8) -0.0732(6) 0.215(2) 0.095(3) Uani 1.00 1 d
C(20) C 0.4998(8) 0.0046(6) 0.252(2) 0.091(3) Uani 1.00 1 d
H(1) H 0.753(1) 0.5087(4) 0.255(1) 0.097(3) Uiso 1.00 1 c
H(2) H 0.617(1) 0.5256(4) 0.158(1) 0.097(3) Uiso 1.00 1 c
H(3) H 0.5493(8) 0.4359(3) 0.305(1) 0.080(3) Uiso 1.00 1 c
H(4) H 0.6251(8) 0.4959(3) 0.470(1) 0.080(3) Uiso 1.00 1 c
H(5) H 0.8550(6) -0.1887(3) -0.5546(8) 0.059(2) Uiso 1.00 1 c
H(6) H 0.9738(6) -0.1686(3) -0.3904(8) 0.060(2) Uiso 1.00 1 c
H(7) H 0.7333(5) -0.1521(2) -0.3029(7) 0.043(2) Uiso 1.00 1 c
H(8) H 1.0024(5) -0.2672(3) -0.1496(9) 0.054(2) Uiso 1.00 1 c
H(9) H 0.6697(7) -0.2485(4) 0.040(1) 0.081(3) Uiso 1.00 1 c
H(10) H 0.5877(7) -0.2100(4) -0.131(1) 0.081(3) Uiso 1.00 1 c
H(11) H 0.5567(7) -0.2908(4) -0.101(1) 0.081(3) Uiso 1.00 1 c
H(12) H 0.6003(7) -0.2567(4) -0.506(1) 0.074(2) Uiso 1.00 1 c
H(13) H 0.6871(7) -0.3242(4) -0.562(1) 0.075(2) Uiso 1.00 1 c
H(14) H 0.5676(7) -0.3375(4) -0.479(1) 0.075(2) Uiso 1.00 1 c
H(15) H 0.9023(8) -0.4240(5) 0.104(1) 0.092(3) Uiso 1.00 1 c
H(16) H 1.0224(8) -0.3784(5) 0.123(1) 0.092(3) Uiso 1.00 1 c
H(17) H 0.9023(8) -0.3372(5) 0.175(1) 0.092(3) Uiso 1.00 1 c
H(18) H 0.9153(7) -0.4751(4) -0.270(2) 0.091(3) Uiso 1.00 1 c
H(19) H 0.9233(7) -0.4191(4) -0.421(2) 0.091(3) Uiso 1.00 1 c
H(20) H 1.0348(7) -0.4284(4) -0.246(2) 0.091(3) Uiso 1.00 1 c
H(21) H 0.5068(8) -0.1021(6) 0.295(2) 0.111(4) Uiso 1.00 1 c
H(22) H 0.5204(8) -0.0935(6) 0.072(2) 0.111(4) Uiso 1.00 1 c
H(23) H 0.6311(8) -0.0748(6) 0.254(2) 0.111(4) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 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
C(1) S(1) C(3) 103.6(3) yes
C(2) S(2) C(4) 98.6(3) yes
C(3) S(3) C(5) 94.4(2) yes
C(4) S(4) C(5) 94.0(2) yes
C(6) S(5) C(7) 95.1(2) yes
C(6) S(6) C(8) 94.7(2) yes
C(7) S(7) C(9) 104.7(2) yes
C(8) S(8) C(10) 98.5(2) yes
C(13) N(1) C(14) 114.9(4) yes
C(13) N(1) O(1) 122.1(4) yes
C(14) N(1) O(1) 123.0(4) yes
C(2) C(1) H(1) 107.6(8) no
C(2) C(1) H(2) 106(1) no
C(2) C(1) S(1) 118.4(5) yes
H(1) C(1) H(2) 109(1) no
H(1) C(1) S(1) 107.2(9) no
H(2) C(1) S(1) 107.1(7) no
H(3) C(2) H(4) 109(1) no
H(3) C(2) S(2) 108.0(6) no
H(3) C(2) C(1) 108.4(8) no
H(4) C(2) S(2) 107.9(7) no
H(4) C(2) C(1) 107.9(8) no
S(2) C(2) C(1) 115.2(6) yes
C(4) C(3) S(1) 128.3(3) yes
C(4) C(3) S(3) 117.1(3) yes
S(1) C(3) S(3) 114.6(3) yes
S(2) C(4) S(4) 114.5(3) yes
S(2) C(4) C(3) 127.5(3) yes
S(4) C(4) C(3) 117.9(3) yes
C(6) C(5) S(3) 122.6(4) yes
C(6) C(5) S(4) 122.7(4) yes
S(3) C(5) S(4) 114.5(2) yes
S(5) C(6) S(6) 114.7(2) yes
S(5) C(6) C(5) 123.6(4) yes
S(6) C(6) C(5) 121.6(4) yes
C(8) C(7) S(5) 116.2(3) yes
C(8) C(7) S(7) 129.5(3) yes
S(5) C(7) S(7) 114.1(2) yes
S(6) C(8) S(8) 117.3(3) yes
S(6) C(8) C(7) 118.2(3) yes
S(8) C(8) C(7) 124.0(3) yes
C(10) C(9) H(5) 107.6(7) no
C(10) C(9) H(6) 108.5(6) no
C(10) C(9) S(7) 115.3(4) yes
H(5) C(9) H(6) 109.5(7) no
H(5) C(9) S(7) 107.7(5) no
H(6) C(9) S(7) 108.2(6) no
C(11) C(10) H(7) 109.1(5) no
C(11) C(10) S(8) 105.7(3) yes
C(11) C(10) C(9) 112.3(4) yes
H(7) C(10) S(8) 109.0(4) no
H(7) C(10) C(9) 109.5(5) no
S(8) C(10) C(9) 111.1(3) yes
C(12) C(11) C(13) 112.9(4) yes
C(12) C(11) C(10) 127.4(5) yes
C(13) C(11) C(10) 119.7(4) yes
C(14) C(12) H(8) 122.6(6) no
C(14) C(12) C(11) 114.8(5) yes
H(8) C(12) C(11) 122.6(6) no
C(15) C(13) C(16) 111.6(5) yes
C(15) C(13) N(1) 108.8(5) yes
C(15) C(13) C(11) 113.2(4) yes
C(16) C(13) N(1) 109.7(4) yes
C(16) C(13) C(11) 113.4(5) yes
N(1) C(13) C(11) 99.4(4) yes
C(17) C(14) C(18) 111.1(6) yes
C(17) C(14) N(1) 110.2(6) yes
C(17) C(14) C(12) 113.4(5) yes
C(18) C(14) N(1) 109.4(5) yes
C(18) C(14) C(12) 113.9(6) yes
N(1) C(14) C(12) 98.0(4) yes
H(9) C(15) H(10) 109.5(9) no
H(9) C(15) H(11) 109(1) no
H(9) C(15) C(13) 109.4(8) no
H(10) C(15) H(11) 109.5(9) no
H(10) C(15) C(13) 109.6(9) no
H(11) C(15) C(13) 109.4(7) no
H(12) C(16) H(13) 109(1) no
H(12) C(16) H(14) 109(1) no
H(12) C(16) C(13) 109.3(7) no
H(13) C(16) H(14) 109.5(9) no
H(13) C(16) C(13) 110.0(7) no
H(14) C(16) C(13) 109.2(8) no
H(15) C(17) H(16) 109(1) no
H(15) C(17) H(17) 109(1) no
H(15) C(17) C(14) 109.5(8) no
H(16) C(17) H(17) 109(1) no
H(16) C(17) C(14) 109(1) no
H(17) C(17) C(14) 109.0(9) no
H(18) C(18) H(19) 109(1) no
H(18) C(18) H(20) 109.5(9) no
H(18) C(18) C(14) 109(1) no
H(19) C(18) H(20) 109(1) no
H(19) C(18) C(14) 110.4(7) no
H(20) C(18) C(14) 108.6(8) no
C(20) C(19) H(21) 108(1) no
C(20) C(19) H(22) 110(1) no
C(20) C(19) H(23) 109(1) no
H(21) C(19) H(22) 109(1) no
H(21) C(19) H(23) 109(1) no
H(22) C(19) H(23) 109(1) no
N(2) C(20) C(19) 175(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.798(7) yes
S(1) C(3) 1.751(5) yes
S(2) C(2) 1.811(7) yes
S(2) C(4) 1.749(4) yes
S(3) C(3) 1.764(4) yes
S(3) C(5) 1.758(5) yes
S(4) C(4) 1.764(5) yes
S(4) C(5) 1.756(5) yes
S(5) C(6) 1.756(5) yes
S(5) C(7) 1.764(4) yes
S(6) C(6) 1.757(5) yes
S(6) C(8) 1.752(4) yes
S(7) C(7) 1.732(4) yes
S(7) C(9) 1.803(5) yes
S(8) C(8) 1.753(4) yes
S(8) C(10) 1.822(4) yes
O(1) N(1) 1.279(7) yes
N(1) C(13) 1.479(6) yes
N(1) C(14) 1.488(7) yes
N(2) C(20) 1.26(2) yes
C(1) C(2) 1.46(1) yes
C(1) H(1) 0.95(1) no
C(1) H(2) 0.95(1) no
C(2) H(3) 0.95(1) no
C(2) H(4) 0.950(9) no
C(3) C(4) 1.330(7) yes
C(5) C(6) 1.350(6) yes
C(7) C(8) 1.351(6) yes
C(9) C(10) 1.526(9) yes
C(9) H(5) 0.950(7) no
C(9) H(6) 0.950(9) no
C(10) C(11) 1.514(6) yes
C(10) H(7) 0.950(7) no
C(11) C(12) 1.285(7) yes
C(11) C(13) 1.502(7) yes
C(12) C(14) 1.507(8) yes
C(12) H(8) 0.950(8) no
C(13) C(15) 1.53(1) yes
C(13) C(16) 1.524(8) yes
C(14) C(17) 1.52(1) yes
C(14) C(18) 1.53(1) yes
C(15) H(9) 0.95(1) no
C(15) H(10) 0.95(1) no
C(15) H(11) 0.95(1) no
C(16) H(12) 0.95(1) no
C(16) H(13) 0.95(1) no
C(16) H(14) 0.95(1) no
C(17) H(15) 0.95(1) no
C(17) H(16) 0.95(1) no
C(17) H(17) 0.95(1) no
C(18) H(18) 0.95(1) no
C(18) H(19) 0.95(1) no
C(18) H(20) 0.95(1) no
C(19) C(20) 1.45(1) yes
C(19) H(21) 0.95(2) no
C(19) H(22) 0.95(1) no
C(19) H(23) 0.95(1) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S(1) S(2) 3.481(2) yes 55501
S(1) S(3) 2.958(2) yes 55501
S(1) O(1) 3.136(5) yes 56501
S(1) C(1) 1.798(7) yes 55501
S(1) C(2) 2.802(8) yes 55501
S(1) C(4) 2.779(5) yes 55501
S(1) H(1) 2.269(7) no 55501
S(1) H(2) 2.267(8) no 55501
S(1) H(2) 3.43(1) no 66502
S(1) H(3) 2.957(9) no 55501
S(1) H(4) 3.600(8) no 55501
S(1) H(15) 3.536(8) no 56501
S(1) H(16) 3.353(9) no 75502
S(1) H(18) 3.794(9) no 56501
S(1) H(20) 3.241(8) no 75502
S(2) S(1) 3.481(2) yes 55501
S(2) S(4) 2.955(2) yes 55501
S(2) C(1) 2.765(8) yes 55501
S(2) C(2) 1.811(7) yes 55501
S(2) C(3) 2.767(5) yes 55501
S(2) H(1) 2.899(8) no 55501
S(2) H(2) 3.571(8) no 55501
S(2) H(3) 2.290(8) no 55501
S(2) H(4) 2.289(7) no 55501
S(2) H(14) 3.374(8) no 65502
S(2) H(20) 3.40(1) no 75502
S(3) S(1) 2.958(2) yes 55501
S(3) S(4) 2.957(2) yes 55501
S(3) S(5) 3.270(2) yes 55501
S(3) C(4) 2.648(5) yes 55501
S(3) C(6) 2.734(4) yes 55501
S(3) H(8) 3.453(5) no 75502
S(3) H(11) 3.637(8) no 65502
S(3) H(16) 3.661(9) no 75502
S(3) H(21) 3.63(1) no 65502
S(4) S(2) 2.955(2) yes 55501
S(4) S(3) 2.957(2) yes 55501
S(4) S(6) 3.221(2) yes 55501
S(4) C(3) 2.659(5) yes 55501
S(4) C(6) 2.733(4) yes 55501
S(4) H(6) 3.295(7) no 75502
S(4) H(8) 3.256(6) no 75502
S(4) H(10) 3.496(7) no 65502
S(4) H(11) 3.428(7) no 65502
S(5) S(1) 3.370(2) yes 65503
S(5) S(3) 3.270(2) yes 55501
S(5) S(6) 2.958(2) yes 55501
S(5) S(7) 2.934(2) yes 55501
S(5) C(5) 2.744(4) yes 55501
S(5) C(8) 2.654(4) yes 55501
S(5) C(20) 3.77(1) yes 65502
S(5) H(21) 3.30(1) no 65502
S(6) S(1) 2.503(2) yes 65503
S(6) S(4) 3.221(2) yes 55501
S(6) S(5) 2.958(2) yes 55501
S(6) S(8) 2.994(2) yes 55501
S(6) C(5) 2.719(5) yes 55501
S(6) C(7) 2.670(5) yes 55501
S(6) C(20) 3.77(1) yes 55501
S(6) C(20) 3.698(9) yes 65502
S(6) H(6) 3.456(6) no 75502
S(6) H(22) 3.562(9) no 65502
S(6) H(23) 3.36(1) no 55501
S(7) S(1) 3.344(2) yes 65503
S(7) S(5) 2.934(2) yes 55501
S(7) S(8) 3.435(2) yes 55501
S(7) C(8) 2.792(5) yes 55501
S(7) C(9) 1.803(5) yes 55501
S(7) C(10) 2.816(5) yes 55501
S(7) H(5) 2.279(5) no 55501
S(7) H(6) 2.285(5) no 55501
S(7) H(7) 2.948(6) no 55501
S(8) S(1) 2.363(2) yes 65503
S(8) S(6) 2.994(2) yes 55501
S(8) S(7) 3.435(2) yes 55501
S(8) C(6) 3.657(5) yes 75502
S(8) C(7) 2.747(5) yes 55501
S(8) C(7) 3.716(4) yes 75502
S(8) C(8) 3.702(5) yes 75502
S(8) C(9) 2.766(6) yes 55501
S(8) C(10) 1.822(4) yes 55501
S(8) C(11) 2.666(4) yes 55501
S(8) C(12) 3.204(5) yes 55501
S(8) C(13) 3.799(5) yes 55501
S(8) H(5) 3.588(5) no 55501
S(8) H(6) 2.871(6) no 55501
S(8) H(7) 2.313(5) no 55501
S(8) H(8) 3.131(5) no 55501
S(8) H(9) 3.595(8) no 55501
S(8) H(10) 3.661(7) no 55501
S(8) H(23) 3.56(1) no 55501
O(1) S(1) 3.136(5) yes 54501
O(1) C(1) 3.30(1) yes 54501
O(1) C(2) 3.531(9) yes 65502
O(1) C(11) 3.515(7) yes 55501
O(1) C(12) 3.509(7) yes 55501
O(1) C(13) 2.415(7) yes 55501
O(1) C(14) 2.433(7) yes 55501
O(1) C(15) 2.944(8) yes 55501
O(1) C(16) 2.998(9) yes 55501
O(1) C(17) 2.991(9) yes 55501
O(1) C(18) 3.02(1) yes 55501
O(1) H(1) 3.339(9) no 54501
O(1) H(2) 2.88(1) no 54501
O(1) H(3) 2.604(9) no 65502
O(1) H(9) 3.173(8) no 55501
O(1) H(11) 2.686(8) no 55501
O(1) H(13) 3.249(9) no 55501
O(1) H(14) 2.750(9) no 55501
O(1) H(15) 2.745(9) no 55501
O(1) H(17) 3.213(9) no 55501
O(1) H(18) 2.776(9) no 55501
O(1) H(19) 3.26(1) no 55501
N(1) C(10) 3.730(6) yes 55501
N(1) C(11) 2.274(6) yes 55501
N(1) C(12) 2.260(7) yes 55501
N(1) C(15) 2.447(8) yes 55501
N(1) C(16) 2.456(8) yes 55501
N(1) C(17) 2.463(9) yes 55501
N(1) C(18) 2.467(9) yes 55501
N(1) H(3) 3.56(1) no 65502
N(1) H(8) 3.182(7) no 55501
N(1) H(9) 2.625(8) no 55501
N(1) H(10) 3.267(8) no 55501
N(1) H(11) 2.628(9) no 55501
N(1) H(12) 3.271(8) no 55501
N(1) H(13) 2.642(9) no 55501
N(1) H(14) 2.640(8) no 55501
N(1) H(15) 2.65(1) no 55501
N(1) H(16) 3.283(9) no 55501
N(1) H(17) 2.636(9) no 55501
N(1) H(18) 2.655(8) no 55501
N(1) H(19) 2.66(1) no 55501
N(1) H(20) 3.278(9) no 55501
N(2) C(7) 3.67(1) yes 65502
N(2) C(8) 3.59(1) yes 65502
N(2) C(10) 3.47(1) yes 65502
N(2) C(19) 2.71(2) yes 55501
N(2) C(19) 3.40(2) yes 65502
N(2) C(20) 3.78(2) yes 65502
N(2) H(7) 2.57(1) no 65502
N(2) H(10) 2.87(2) no 65502
N(2) H(12) 3.49(1) no 65502
N(2) H(21) 3.13(2) no 55501
N(2) H(22) 3.19(2) no 55501
N(2) H(22) 2.59(2) no 65502
N(2) H(23) 3.14(2) no 55501
N(2) H(23) 3.65(2) no 65502
C(1) S(1) 1.798(7) yes 55501
C(1) S(2) 2.765(8) yes 55501
C(1) O(1) 3.30(1) yes 56501
C(1) C(3) 2.789(8) yes 55501
C(1) C(4) 3.082(8) yes 55501
C(1) H(2) 3.59(1) no 66502
C(1) H(3) 1.97(1) no 55501
C(1) H(4) 1.97(1) no 55501
C(1) H(15) 3.22(1) no 56501
C(1) H(20) 3.30(1) no 75502
C(2) S(1) 2.802(8) yes 55501
C(2) S(2) 1.811(7) yes 55501
C(2) O(1) 3.531(9) yes 65502
C(2) C(3) 3.000(8) yes 55501
C(2) C(4) 2.699(8) yes 55501
C(2) H(1) 1.96(1) no 55501
C(2) H(2) 1.96(1) no 55501
C(2) H(11) 3.664(9) no 65502
C(2) H(14) 3.37(1) no 65502
C(3) S(2) 2.767(5) yes 55501
C(3) S(4) 2.659(5) yes 55501
C(3) C(1) 2.789(8) yes 55501
C(3) C(2) 3.000(8) yes 55501
C(3) C(5) 2.584(6) yes 55501
C(3) H(1) 3.210(8) no 55501
C(3) H(2) 3.530(8) no 55501
C(3) H(3) 3.059(9) no 55501
C(3) H(8) 3.320(7) no 75502
C(3) H(11) 3.185(9) no 65502
C(3) H(16) 3.46(1) no 75502
C(3) H(20) 3.255(9) no 75502
C(4) S(1) 2.779(5) yes 55501
C(4) S(3) 2.648(5) yes 55501
C(4) C(1) 3.082(8) yes 55501
C(4) C(2) 2.699(8) yes 55501
C(4) C(5) 2.575(6) yes 55501
C(4) H(1) 3.405(8) no 55501
C(4) H(3) 2.835(9) no 55501
C(4) H(4) 3.539(8) no 55501
C(4) H(8) 3.217(8) no 75502
C(4) H(11) 3.084(9) no 65502
C(4) H(20) 3.326(9) no 75502
C(5) S(5) 2.744(4) yes 55501
C(5) S(6) 2.719(5) yes 55501
C(5) C(3) 2.584(6) yes 55501
C(5) C(4) 2.575(6) yes 55501
C(5) H(6) 3.673(7) no 75502
C(5) H(8) 3.031(7) no 75502
C(5) H(21) 3.40(1) no 65502
C(5) H(22) 3.40(1) no 65502
C(6) S(1) 3.197(5) yes 65503
C(6) S(3) 2.734(4) yes 55501
C(6) S(4) 2.733(4) yes 55501
C(6) S(8) 3.657(5) yes 75502
C(6) C(7) 2.597(6) yes 55501
C(6) C(8) 2.580(6) yes 55501
C(6) C(19) 3.57(1) yes 65502
C(6) C(20) 3.74(1) yes 65502
C(6) H(6) 3.709(7) no 75502
C(6) H(8) 3.593(7) no 75502
C(6) H(21) 3.21(1) no 65502
C(6) H(22) 3.31(1) no 65502
C(7) S(1) 2.257(4) yes 65503
C(7) S(6) 2.670(5) yes 55501
C(7) S(8) 2.747(5) yes 55501
C(7) S(8) 3.716(4) yes 75502
C(7) N(2) 3.67(1) yes 65502
C(7) C(6) 2.597(6) yes 55501
C(7) C(8) 3.737(6) yes 75502
C(7) C(9) 2.799(6) yes 55501
C(7) C(10) 2.968(6) yes 55501
C(7) H(5) 3.526(6) no 55501
C(7) H(6) 3.248(7) no 55501
C(7) H(7) 2.953(6) no 55501
C(8) S(5) 2.654(4) yes 55501
C(8) S(7) 2.792(5) yes 55501
C(8) S(8) 3.702(5) yes 75502
C(8) O(1) 1.674(6) yes 65503
C(8) N(2) 3.59(1) yes 65502
C(8) C(6) 2.580(6) yes 55501
C(8) C(7) 3.737(6) yes 75502
C(8) C(8) 3.348(6) yes 75502
C(8) C(9) 3.142(6) yes 55501
C(8) C(10) 2.709(5) yes 55501
C(8) C(20) 3.80(1) yes 65502
C(8) H(6) 3.468(7) no 55501
C(8) H(7) 2.787(6) no 55501
C(9) S(1) 3.737(5) yes 65503
C(9) S(7) 1.803(5) yes 55501
C(9) S(8) 2.766(6) yes 55501
C(9) C(7) 2.799(6) yes 55501
C(9) C(8) 3.142(6) yes 55501
C(9) C(11) 2.525(8) yes 55501
C(9) C(12) 3.128(8) yes 55501
C(9) C(13) 3.698(9) yes 55501
C(9) H(7) 2.050(9) no 55501
C(9) H(8) 3.048(8) no 55501
C(9) H(12) 3.63(1) no 55501
C(9) H(13) 3.712(9) no 55501
C(10) S(1) 3.671(4) yes 65503
C(10) S(7) 2.816(5) yes 55501
C(10) S(8) 1.822(4) yes 55501
C(10) N(1) 3.730(6) yes 55501
C(10) N(2) 3.47(1) yes 65502
C(10) C(7) 2.968(6) yes 55501
C(10) C(8) 2.709(5) yes 55501
C(10) C(12) 2.512(7) yes 55501
C(10) C(13) 2.608(7) yes 55501
C(10) C(15) 3.20(1) yes 55501
C(10) C(16) 3.205(8) yes 55501
C(10) H(5) 2.027(8) no 55501
C(10) H(6) 2.038(9) no 55501
C(10) H(8) 2.748(7) no 55501
C(10) H(9) 3.36(1) no 55501
C(10) H(10) 2.99(1) no 55501
C(10) H(12) 2.989(8) no 55501
C(10) H(13) 3.384(7) no 55501
C(11) S(8) 2.666(4) yes 55501
C(11) O(1) 3.515(7) yes 55501
C(11) N(1) 2.274(6) yes 55501
C(11) C(9) 2.525(8) yes 55501
C(11) C(14) 2.354(7) yes 55501
C(11) C(15) 2.53(1) yes 55501
C(11) C(16) 2.530(8) yes 55501
C(11) C(17) 3.41(1) yes 55501
C(11) C(18) 3.453(8) yes 55501
C(11) H(5) 2.672(8) no 55501
C(11) H(6) 2.701(9) no 55501
C(11) H(7) 2.034(6) no 55501
C(11) H(8) 1.968(7) no 55501
C(11) H(9) 2.66(1) no 55501
C(11) H(10) 2.800(9) no 55501
C(11) H(11) 3.33(1) no 55501
C(11) H(12) 2.787(8) no 55501
C(11) H(13) 2.667(8) no 55501
C(11) H(14) 3.327(8) no 55501
C(11) H(17) 3.29(1) no 55501
C(11) H(19) 3.375(8) no 55501
C(12) S(8) 3.204(5) yes 55501
C(12) O(1) 3.509(7) yes 55501
C(12) N(1) 2.260(7) yes 55501
C(12) C(9) 3.128(8) yes 55501
C(12) C(10) 2.512(7) yes 55501
C(12) C(13) 2.326(7) yes 55501
C(12) C(15) 3.41(1) yes 55501
C(12) C(16) 3.404(9) yes 55501
C(12) C(17) 2.53(1) yes 55501
C(12) C(18) 2.548(8) yes 55501
C(12) H(5) 3.299(8) no 55501
C(12) H(6) 2.899(8) no 55501
C(12) H(7) 3.236(7) no 55501
C(12) H(9) 3.31(1) no 55501
C(12) H(13) 3.312(8) no 55501
C(12) H(15) 3.33(1) no 55501
C(12) H(16) 2.80(1) no 55501
C(12) H(17) 2.64(1) no 55501
C(12) H(18) 3.343(8) no 55501
C(12) H(19) 2.687(9) no 55501
C(12) H(20) 2.808(8) no 55501
C(13) S(8) 3.799(5) yes 55501
C(13) O(1) 2.415(7) yes 55501
C(13) C(9) 3.698(9) yes 55501
C(13) C(10) 2.608(7) yes 55501
C(13) C(12) 2.326(7) yes 55501
C(13) C(14) 2.501(7) yes 55501
C(13) C(17) 3.54(1) yes 55501
C(13) C(18) 3.564(9) yes 55501
C(13) H(5) 3.584(9) no 55501
C(13) H(7) 2.600(7) no 55501
C(13) H(8) 3.232(8) no 55501
C(13) H(9) 2.05(1) no 55501
C(13) H(10) 2.055(9) no 55501
C(13) H(11) 2.05(1) no 55501
C(13) H(12) 2.045(9) no 55501
C(13) H(13) 2.053(9) no 55501
C(13) H(14) 2.044(8) no 55501
C(13) H(17) 3.42(1) no 55501
C(13) H(19) 3.481(9) no 55501
C(14) O(1) 2.433(7) yes 55501
C(14) C(11) 2.354(7) yes 55501
C(14) C(13) 2.501(7) yes 55501
C(14) C(15) 3.539(9) yes 55501
C(14) C(16) 3.556(9) yes 55501
C(14) H(8) 2.171(8) no 55501
C(14) H(9) 3.428(9) no 55501
C(14) H(13) 3.463(9) no 55501
C(14) H(15) 2.04(1) no 55501
C(14) H(16) 2.05(1) no 55501
C(14) H(17) 2.03(1) no 55501
C(14) H(18) 2.054(8) no 55501
C(14) H(19) 2.07(1) no 55501
C(14) H(20) 2.05(1) no 55501
C(15) O(1) 2.944(8) yes 55501
C(15) N(1) 2.447(8) yes 55501
C(15) C(10) 3.20(1) yes 55501
C(15) C(11) 2.53(1) yes 55501
C(15) C(12) 3.41(1) yes 55501
C(15) C(14) 3.539(9) yes 55501
C(15) C(16) 2.53(1) yes 55501
C(15) C(19) 3.76(1) yes 55501
C(15) H(3) 3.721(9) no 65502
C(15) H(7) 2.93(1) no 55501
C(15) H(12) 2.70(1) no 55501
C(15) H(13) 3.34(1) no 55501
C(15) H(14) 2.70(1) no 55501
C(15) H(17) 3.64(1) no 55501
C(15) H(22) 3.20(1) no 55501
C(15) H(23) 3.69(1) no 55501
C(16) O(1) 2.998(9) yes 55501
C(16) N(1) 2.456(8) yes 55501
C(16) C(10) 3.205(8) yes 55501
C(16) C(11) 2.530(8) yes 55501
C(16) C(12) 3.404(9) yes 55501
C(16) C(14) 3.556(9) yes 55501
C(16) C(15) 2.53(1) yes 55501
C(16) H(3) 3.59(1) no 65502
C(16) H(5) 3.42(1) no 55501
C(16) H(7) 2.935(8) no 55501
C(16) H(9) 3.34(1) no 55501
C(16) H(10) 2.71(1) no 55501
C(16) H(11) 2.72(1) no 55501
C(16) H(19) 3.72(1) no 55501
C(17) O(1) 2.991(9) yes 55501
C(17) N(1) 2.463(9) yes 55501
C(17) C(11) 3.41(1) yes 55501
C(17) C(12) 2.53(1) yes 55501
C(17) C(13) 3.54(1) yes 55501
C(17) C(18) 2.52(1) yes 55501
C(17) H(1) 3.35(1) no 54501
C(17) H(8) 2.92(1) no 55501
C(17) H(9) 3.64(1) no 55501
C(17) H(18) 2.70(1) no 55501
C(17) H(18) 3.34(1) no 74502
C(17) H(19) 3.34(1) no 55501
C(17) H(20) 2.68(1) no 55501
C(17) H(20) 3.79(1) no 74502
C(18) O(1) 3.02(1) yes 55501
C(18) N(1) 2.467(9) yes 55501
C(18) C(11) 3.453(8) yes 55501
C(18) C(12) 2.548(8) yes 55501
C(18) C(13) 3.564(9) yes 55501
C(18) C(17) 2.52(1) yes 55501
C(18) H(1) 3.53(1) no 75502
C(18) H(8) 2.928(8) no 55501
C(18) H(13) 3.71(1) no 55501
C(18) H(15) 2.70(1) no 55501
C(18) H(15) 3.34(1) no 74502
C(18) H(16) 2.69(1) no 55501
C(18) H(16) 3.78(1) no 74502
C(18) H(17) 3.33(1) no 55501
C(19) N(2) 2.71(2) yes 55501
C(19) N(2) 3.40(2) yes 65502
C(19) C(6) 3.57(1) yes 65502
C(19) C(15) 3.76(1) yes 55501
C(19) C(20) 3.47(2) yes 65502
C(19) H(9) 3.50(1) no 55501
C(19) H(10) 3.17(1) no 55501
C(19) H(22) 3.78(2) no 65502
C(20) S(5) 3.77(1) yes 65502
C(20) S(6) 3.77(1) yes 55501
C(20) S(6) 3.698(9) yes 65502
C(20) N(2) 3.78(2) yes 65502
C(20) C(6) 3.74(1) yes 65502
C(20) C(8) 3.80(1) yes 65502
C(20) C(19) 3.47(2) yes 65502
C(20) C(20) 3.34(2) yes 65502
C(20) H(7) 3.63(1) no 65502
C(20) H(21) 1.98(2) no 55501
C(20) H(22) 1.99(1) no 55501
C(20) H(22) 2.86(2) no 65502
C(20) H(23) 1.99(1) no 55501
H(1) S(1) 2.269(7) no 55501
H(1) S(2) 2.899(8) no 55501
H(1) O(1) 3.339(9) no 56501
H(1) C(2) 1.96(1) no 55501
H(1) C(3) 3.210(8) no 55501
H(1) C(4) 3.405(8) no 55501
H(1) C(17) 3.35(1) no 56501
H(1) C(18) 3.53(1) no 75502
H(2) S(1) 2.267(8) no 55501
H(2) S(1) 3.43(1) no 66502
H(2) S(2) 3.571(8) no 55501
H(2) O(1) 2.88(1) no 56501
H(2) C(1) 3.59(1) no 66502
H(2) C(2) 1.96(1) no 55501
H(2) C(3) 3.530(8) no 55501
H(3) S(1) 2.957(9) no 55501
H(3) S(2) 2.290(8) no 55501
H(3) O(1) 2.604(9) no 65502
H(3) N(1) 3.56(1) no 65502
H(3) C(1) 1.97(1) no 55501
H(3) C(3) 3.059(9) no 55501
H(3) C(4) 2.835(9) no 55501
H(3) C(15) 3.721(9) no 65502
H(3) C(16) 3.59(1) no 65502
H(4) S(1) 3.600(8) no 55501
H(4) S(2) 2.289(7) no 55501
H(4) C(1) 1.97(1) no 55501
H(4) C(4) 3.539(8) no 55501
H(5) S(7) 2.279(5) no 55501
H(5) S(8) 3.588(5) no 55501
H(5) C(7) 3.526(6) no 55501
H(5) C(10) 2.027(8) no 55501
H(5) C(11) 2.672(8) no 55501
H(5) C(12) 3.299(8) no 55501
H(5) C(13) 3.584(9) no 55501
H(5) C(16) 3.42(1) no 55501
H(6) S(1) 3.643(5) no 65503
H(6) S(4) 3.295(7) no 75502
H(6) S(6) 3.456(6) no 75502
H(6) S(7) 2.285(5) no 55501
H(6) S(8) 2.871(6) no 55501
H(6) C(5) 3.673(7) no 75502
H(6) C(6) 3.709(7) no 75502
H(6) C(7) 3.248(7) no 55501
H(6) C(8) 3.468(7) no 55501
H(6) C(10) 2.038(9) no 55501
H(6) C(11) 2.701(9) no 55501
H(6) C(12) 2.899(8) no 55501
H(7) S(7) 2.948(6) no 55501
H(7) S(8) 2.313(5) no 55501
H(7) N(2) 2.57(1) no 65502
H(7) C(7) 2.953(6) no 55501
H(7) C(8) 2.787(6) no 55501
H(7) C(9) 2.050(9) no 55501
H(7) C(11) 2.034(6) no 55501
H(7) C(12) 3.236(7) no 55501
H(7) C(13) 2.600(7) no 55501
H(7) C(15) 2.93(1) no 55501
H(7) C(16) 2.935(8) no 55501
H(7) C(20) 3.63(1) no 65502
H(8) S(3) 3.453(5) no 75502
H(8) S(4) 3.256(6) no 75502
H(8) S(8) 3.131(5) no 55501
H(8) N(1) 3.182(7) no 55501
H(8) C(3) 3.320(7) no 75502
H(8) C(4) 3.217(8) no 75502
H(8) C(5) 3.031(7) no 75502
H(8) C(6) 3.593(7) no 75502
H(8) C(9) 3.048(8) no 55501
H(8) C(10) 2.748(7) no 55501
H(8) C(11) 1.968(7) no 55501
H(8) C(13) 3.232(8) no 55501
H(8) C(14) 2.171(8) no 55501
H(8) C(17) 2.92(1) no 55501
H(8) C(18) 2.928(8) no 55501
H(9) S(8) 3.595(8) no 55501
H(9) O(1) 3.173(8) no 55501
H(9) N(1) 2.625(8) no 55501
H(9) C(10) 3.36(1) no 55501
H(9) C(11) 2.66(1) no 55501
H(9) C(12) 3.31(1) no 55501
H(9) C(13) 2.05(1) no 55501
H(9) C(14) 3.428(9) no 55501
H(9) C(16) 3.34(1) no 55501
H(9) C(17) 3.64(1) no 55501
H(9) C(19) 3.50(1) no 55501
H(10) S(4) 3.496(7) no 65502
H(10) S(8) 3.661(7) no 55501
H(10) N(1) 3.267(8) no 55501
H(10) N(2) 2.87(2) no 65502
H(10) C(10) 2.99(1) no 55501
H(10) C(11) 2.800(9) no 55501
H(10) C(13) 2.055(9) no 55501
H(10) C(16) 2.71(1) no 55501
H(10) C(19) 3.17(1) no 55501
H(11) S(3) 3.637(8) no 65502
H(11) S(4) 3.428(7) no 65502
H(11) O(1) 2.686(8) no 55501
H(11) N(1) 2.628(9) no 55501
H(11) C(2) 3.664(9) no 65502
H(11) C(3) 3.185(9) no 65502
H(11) C(4) 3.084(9) no 65502
H(11) C(11) 3.33(1) no 55501
H(11) C(13) 2.05(1) no 55501
H(11) C(16) 2.72(1) no 55501
H(12) N(1) 3.271(8) no 55501
H(12) N(2) 3.49(1) no 65502
H(12) C(9) 3.63(1) no 55501
H(12) C(10) 2.989(8) no 55501
H(12) C(11) 2.787(8) no 55501
H(12) C(13) 2.045(9) no 55501
H(12) C(15) 2.70(1) no 55501
H(13) O(1) 3.249(9) no 55501
H(13) N(1) 2.642(9) no 55501
H(13) C(9) 3.712(9) no 55501
H(13) C(10) 3.384(7) no 55501
H(13) C(11) 2.667(8) no 55501
H(13) C(12) 3.312(8) no 55501
H(13) C(13) 2.053(9) no 55501
H(13) C(14) 3.463(9) no 55501
H(13) C(15) 3.34(1) no 55501
H(13) C(18) 3.71(1) no 55501
H(14) S(2) 3.374(8) no 65502
H(14) O(1) 2.750(9) no 55501
H(14) N(1) 2.640(8) no 55501
H(14) C(2) 3.37(1) no 65502
H(14) C(11) 3.327(8) no 55501
H(14) C(13) 2.044(8) no 55501
H(14) C(15) 2.70(1) no 55501
H(15) S(1) 3.536(8) no 54501
H(15) O(1) 2.745(9) no 55501
H(15) N(1) 2.65(1) no 55501
H(15) C(1) 3.22(1) no 54501
H(15) C(12) 3.33(1) no 55501
H(15) C(14) 2.04(1) no 55501
H(15) C(18) 2.70(1) no 55501
H(15) C(18) 3.34(1) no 74502
H(16) S(1) 3.353(9) no 75502
H(16) S(3) 3.661(9) no 75502
H(16) N(1) 3.283(9) no 55501
H(16) C(3) 3.46(1) no 75502
H(16) C(12) 2.80(1) no 55501
H(16) C(14) 2.05(1) no 55501
H(16) C(18) 2.69(1) no 55501
H(16) C(18) 3.78(1) no 74502
H(17) O(1) 3.213(9) no 55501
H(17) N(1) 2.636(9) no 55501
H(17) C(11) 3.29(1) no 55501
H(17) C(12) 2.64(1) no 55501
H(17) C(13) 3.42(1) no 55501
H(17) C(14) 2.03(1) no 55501
H(17) C(15) 3.64(1) no 55501
H(17) C(18) 3.33(1) no 55501
H(18) S(1) 3.794(9) no 54501
H(18) O(1) 2.776(9) no 55501
H(18) N(1) 2.655(8) no 55501
H(18) C(12) 3.343(8) no 55501
H(18) C(14) 2.054(8) no 55501
H(18) C(17) 2.70(1) no 55501
H(18) C(17) 3.34(1) no 74502
H(19) O(1) 3.26(1) no 55501
H(19) N(1) 2.66(1) no 55501
H(19) C(11) 3.375(8) no 55501
H(19) C(12) 2.687(9) no 55501
H(19) C(13) 3.481(9) no 55501
H(19) C(14) 2.07(1) no 55501
H(19) C(16) 3.72(1) no 55501
H(19) C(17) 3.34(1) no 55501
H(20) S(1) 3.241(8) no 75502
H(20) S(2) 3.40(1) no 75502
H(20) N(1) 3.278(9) no 55501
H(20) C(1) 3.30(1) no 75502
H(20) C(3) 3.255(9) no 75502
H(20) C(4) 3.326(9) no 75502
H(20) C(12) 2.808(8) no 55501
H(20) C(14) 2.05(1) no 55501
H(20) C(17) 2.68(1) no 55501
H(20) C(17) 3.79(1) no 74502
H(21) S(3) 3.63(1) no 65502
H(21) S(5) 3.30(1) no 65502
H(21) N(2) 3.13(2) no 55501
H(21) C(5) 3.40(1) no 65502
H(21) C(6) 3.21(1) no 65502
H(21) C(20) 1.98(2) no 55501
H(22) S(6) 3.562(9) no 65502
H(22) N(2) 3.19(2) no 55501
H(22) N(2) 2.59(2) no 65502
H(22) C(5) 3.40(1) no 65502
H(22) C(6) 3.31(1) no 65502
H(22) C(15) 3.20(1) no 55501
H(22) C(19) 3.78(2) no 65502
H(22) C(20) 1.99(1) no 55501
H(22) C(20) 2.86(2) no 65502
H(23) S(6) 3.36(1) no 55501
H(23) S(8) 3.56(1) no 55501
H(23) N(2) 3.14(2) no 55501
H(23) N(2) 3.65(2) no 65502
H(23) C(15) 3.69(1) no 55501
H(23) C(20) 1.99(1) no 55501
