#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:57:37 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571595.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_1571595
loop_
_publ_author_name
'Khatun, Mst Nasima'
'Nandy, Satyendu'
'Roy, Hirakjyoti'
'Ghosh, Siddhartha Sankar'
'Kumar, Sachin'
'Iyer, Parameswar Krishnan'
_publ_section_title
;
 Sulphur-atom positional engineering in perylenimide: structure-property
 relationships and H-aggregation directed type-I photodynamic therapy.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9298
_journal_page_last               9317
_journal_paper_doi               10.1039/d4sc01180e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C39 H29 N O2 S2'
_chemical_formula_weight         607.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.43(2)
_cell_angle_beta                 92.94(2)
_cell_angle_gamma                111.20(2)
_cell_formula_units_Z            2
_cell_length_a                   8.766(6)
_cell_length_b                   11.916(8)
_cell_length_c                   15.464(11)
_cell_measurement_temperature    273(2)
_cell_volume                     1462.7(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_Laue_measured_fraction_full 0.705
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3905
_diffrn_reflns_point_group_measured_fraction_full 0.444
_diffrn_reflns_point_group_measured_fraction_max 0.444
_diffrn_reflns_theta_full        23.373
_diffrn_reflns_theta_max         23.373
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    0.221
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             636
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.3389
_refine_ls_R_factor_gt           0.1608
_refine_ls_shift/su_max          1.922
_refine_ls_shift/su_mean         0.298
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.4551
_reflns_Friedel_coverage         0.261
_reflns_Friedel_fraction_full    0.184
_reflns_Friedel_fraction_max     0.184
_reflns_number_gt                1478
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01180e2.cif
_cod_data_source_block           Nasima-1_a
_cod_depositor_comments
'Adding full bibliography for 1571593--1571595.cif.'
_cod_original_cell_volume        1462.8(18)
_cod_database_code               1571595
_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.
;
loop_
_space_group_symop_operation_xyz
'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
S001 S 1.072(3) 0.864(2) 0.1957(14) 0.150(8) Uani 1 1 d . . . . .
S002 S 1.338(3) 1.040(2) 0.0937(15) 0.154(10) Uani 1 1 d . . . . .
S003 S -0.081(2) 0.0268(18) 0.7843(13) 0.120(7) Uani 1 1 d . . . . .
S004 S -0.348(3) -0.148(2) 0.881(2) 0.176(12) Uani 1 1 d . . . . .
C36 C 0.672(7) 0.460(6) 0.559(4) 0.086(19) Uani 1 1 d . . . . .
N1 N 0.554(5) 0.554(4) 0.307(3) 0.059(12) Uani 1 1 d . . . . .
C33 C 0.851(15) 0.686(8) 0.551(14) 0.41(17) Uani 1 1 d . . . . .
C29 C -0.101(10) 0.396(9) 0.739(7) 0.15(4) Uani 1 1 d . . . . .
O009 O 0.604(9) 0.737(5) 0.401(5) 0.18(3) Uani 1 1 d . . . . .
C12 C 1.321(8) 0.897(5) 0.305(7) 0.12(3) Uani 1 1 d . . . . .
C28 C -0.181(11) 0.264(12) 0.718(8) 0.14(4) Uani 1 1 d . . . . .
C27 C -0.151(5) 0.206(5) 0.639(4) 0.051(14) Uani 1 1 d . . . . .
C31 C 0.064(6) 0.394(5) 0.598(3) 0.053(14) Uani 1 1 d . . . . .
C11 C 1.211(7) 0.830(5) 0.355(4) 0.08(2) Uani 1 1 d . . . . .
O00F O 0.487(5) 0.366(4) 0.213(3) 0.121(16) Uani 1 1 d . . . . .
C19 C 0.139(9) 0.191(6) 0.360(5) 0.10(2) Uani 1 1 d . . . . .
C26 C -0.005(6) 0.190(5) 0.505(4) 0.060(17) Uani 1 1 d . . . . .
C20 C 0.219(5) 0.382(4) 0.462(3) 0.033(11) Uani 1 1 d . . . . .
C24 C 0.373(11) 0.619(9) 0.501(12) 0.21(10) Uani 1 1 d . . . . .
C16 C 0.98(2) 0.845(17) 0.074(8) 0.39(10) Uani 1 1 d . . . . .
C15 C 1.584(6) 1.031(6) 0.221(6) 0.12(3) Uani 1 1 d . . . . .
C30 C 0.001(11) 0.452(9) 0.688(5) 0.14(3) Uani 1 1 d . . . . .
C13 C 1.282(7) 0.928(6) 0.226(4) 0.08(2) Uani 1 1 d . . . . .
C22 C 0.271(7) 0.575(5) 0.569(5) 0.10(3) Uani 1 1 d . . . . .
C8 C 0.97(2) 0.52(2) 0.40(2) 0.5(2) Uani 1 1 d . . . . .
C25 C 0.542(13) 0.641(10) 0.399(5) 0.14(4) Uani 1 1 d . . . . .
C18 C 0.336(9) 0.357(8) 0.331(5) 0.10(3) Uani 1 1 d . . . . .
C34 C 0.881(17) 0.757(15) 0.606(8) 0.24(9) Uani 1 1 d . . . . .
C23 C 0.418(15) 0.702(12) 0.517(7) 0.27(9) Uani 1 1 d . . . . .
C21 C 0.160(8) 0.463(9) 0.559(4) 0.12(3) Uani 1 1 d . . . . .
C00W C -0.095(10) 0.033(10) 0.482(8) 0.27(6) Uani 1 1 d . . . . .
C10 C 1.090(9) 0.842(7) 0.486(4) 0.11(3) Uani 1 1 d . . . . .
C14 C 1.629(11) 1.002(6) 0.290(5) 0.11(3) Uani 1 1 d . . . . .
C00Z C 0.631(8) 0.513(5) 0.648(5) 0.13(3) Uani 1 1 d . . . . .
C37 C 0.593(11) 0.338(7) 0.533(9) 0.25(9) Uani 1 1 d . . . . .
C9 C 0.935(13) 0.435(11) 0.298(8) 0.17(6) Uani 1 1 d . . . . .
O1 O 0.372(7) 0.159(6) 0.579(3) 0.17(2) Uani 1 1 d . . . . .
C3 C 0.478(14) 0.588(8) 0.101(6) 0.20(5) Uani 1 1 d . . . . .
C32 C 0.818(6) 0.454(6) 0.427(4) 0.07(2) Uani 1 1 d . . . . .
C35 C 0.744(12) 0.658(8) 0.648(5) 0.15(4) Uani 1 1 d . . . . .
C016 C 0.253(9) 0.233(10) 0.321(9) 0.21(7) Uani 1 1 d . . . . .
C7 C 0.509(9) 0.290(8) 0.857(4) 0.12(3) Uani 1 1 d . . . . .
C38 C 0.524(6) 0.505(9) 0.719(6) 0.20(5) Uani 1 1 d . . . . .
C39 C -0.574(12) -0.082(10) 0.662(6) 0.16(5) Uani 1 1 d . . . . .
C6 C 0.305(8) 0.295(10) 0.724(6) 0.16(4) Uani 1 1 d . . . . .
C01C C -0.492(11) -0.11(3) 0.644(7) 0.8(3) Uani 1 1 d . . . . .
C01D C 0.419(15) 0.226(8) 0.793(7) 0.24(6) Uani 1 1 d . . . . .
C01E C 1.217(9) 0.919(8) 0.441(4) 0.15(4) Uani 1 1 d . . . . .
C01F C 0.634(8) 0.719(7) 0.193(4) 0.12(3) Uani 1 1 d . . . . .
C01G C -0.313(9) -0.010(6) 0.723(9) 0.23(8) Uani 1 1 d . . . . .
C01H C -0.024(6) 0.249(7) 0.578(6) 0.10(2) Uani 1 1 d . . . . .
C01I C 0.469(7) 0.427(10) 0.284(6) 0.23(6) Uani 1 1 d . . . . .
C01J C -0.399(6) -0.093(5) 0.792(4) 0.08(2) Uani 1 1 d . . . . .
C2 C 0.66(2) 0.633(10) 0.235(15) 0.38(16) Uani 1 1 d . . . . .
C01L C 1.52(3) 1.13(3) 0.233(11) 0.5(2) Uani 1 1 d . . . . .
C01N C 1.09(7) 0.53(4) 0.52(4) 1.3(4) Uani 1 1 d . . . . .
C01O C 1.135(6) 0.615(7) 0.276(5) 0.12(3) Uani 1 1 d . . . . .
C01P C -0.161(10) -0.053(11) 0.950(6) 0.33(10) Uani 1 1 d . . . . .
C01Q C -0.06(3) 0.30(3) 0.618(11) 0.86(17) Uani 1 1 d . . . . .
C01R C 1.509(7) 0.926(5) 0.345(4) 0.10(2) Uani 1 1 d . . . . .
C01S C 0.757(14) 0.302(8) 0.414(10) 0.39(10) Uani 1 1 d . . . . .
C01T C 0.789(6) 0.514(9) 0.505(7) 0.14(4) Uani 1 1 d . . . . .
C01U C -0.558(14) -0.130(7) 0.772(5) 0.21(5) Uani 1 1 d . . . . .
C01V C 0.477(12) 0.289(6) 0.575(5) 0.13(3) Uani 1 1 d . . . . .
C01W C 1.176(7) 0.885(7) -0.056(4) 0.09(2) Uani 1 1 d . . . . .
C01X C -0.095(12) 0.046(7) 0.907(5) 0.17(3) Uani 1 1 d . . . . .
C01Y C 0.99(4) 0.68(2) -0.217(16) 1.13(19) Uani 1 1 d . . . . .
C01Z C 0.432(7) 0.683(6) 0.069(5) 0.12(3) Uani 1 1 d . . . . .
N2 N 0.409(13) 0.319(8) 0.672(9) 0.31(7) Uani 1 1 d . . . . .
C021 C -0.274(19) 0.044(9) 0.634(7) 0.29(10) Uani 1 1 d . . . . .
C022 C 0.069(6) 0.178(5) 0.957(6) 0.11(3) Uani 1 1 d . . . . .
C023 C -0.10(4) 0.021(7) 1.053(9) 0.7(3) Uani 1 1 d . . . . .
C024 C 0.355(8) 0.472(10) 0.427(3) 0.14(4) Uani 1 1 d . . . . .
C025 C 0.925(16) 0.681(13) 0.515(5) 0.24(9) Uani 1 1 d . . . . .
C026 C 1.139(14) 0.891(10) 0.048(8) 0.28(9) Uani 1 1 d . . . . .
C027 C 0.31(3) 0.571(16) -0.104(12) 0.7(2) Uani 1 1 d . . . . .
C028 C -0.207(7) 0.010(6) 0.546(6) 0.12(4) Uani 1 1 d . . . . .
C029 C 0.01(2) 0.112(7) 1.059(12) 0.48(15) Uani 1 1 d . . . . .
C02A C 0.12(3) 0.189(14) 1.062(6) 0.44(16) Uani 1 1 d . . . . .
C02B C 0.611(12) 0.280(6) 0.446(6) 0.14(4) Uani 1 1 d . . . . .
C02E C 1.020(14) 0.479(9) 0.263(6) 0.20(6) Uani 1 1 d . . . . .
C5 C 0.769(16) 0.329(12) 1.031(12) 0.39(12) Uani 1 1 d . . . . .
O02G O 0.423(18) 0.553(9) 0.775(7) 0.37(7) Uani 1 1 d . . . . .
C02H C 0.300(15) 0.575(13) -0.025(5) 0.27(7) Uani 1 1 d . . . . .
C02M C 1.052(12) 0.662(10) 0.376(5) 0.20(5) Uani 1 1 d . . . . .
C1 C 0.095(9) 0.244(8) 0.456(8) 0.16(6) Uani 1 1 d . . . . .
C4 C 0.607(16) 0.241(6) 0.913(7) 0.27(7) Uani 1 1 d . . . . .
C40 C 0.69(4) 0.36(2) 0.976(18) 0.4(2) Uani 1 1 d . . . . .
C41 C 0.909(9) 0.717(5) -0.067(4) 0.10(2) Uani 1 1 d . . . . .
C42 C 1.034(11) 0.790(9) -0.117(7) 0.17(4) 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'
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
C13 S001 C16 120(6) . . ?
C13 S001 C026 84(3) . . ?
C16 S001 C026 36(5) . . ?
C01L S002 C026 135(7) . . ?
C01X S003 C01G 107(4) . . ?
C01J S004 C01P 116(5) . . ?
C00Z C36 C01T 132(7) . . ?
C00Z C36 C37 112(7) . . ?
C01T C36 C37 115(8) . . ?
C01I N1 C2 123(7) . . ?
C01I N1 C25 122(7) . . ?
C2 N1 C25 114(7) . . ?
C34 C33 C025 120(10) . . ?
C34 C33 C01T 148(10) . . ?
C025 C33 C01T 76(10) . . ?
C28 C29 C30 121(10) . . ?
C13 C12 C11 127(6) . . ?
C13 C12 C01R 122(7) . . ?
C11 C12 C01R 111(7) . . ?
C27 C28 C29 114(8) . . ?
C01H C27 C28 133(7) . . ?
C01H C27 C01Q 37(8) . . ?
C28 C27 C01Q 98(10) . . ?
C21 C31 C30 120(7) . . ?
C21 C31 C01H 133(6) . . ?
C30 C31 C01H 107(6) . . ?
C12 C11 C01E 107(6) . . ?
C12 C11 C02M 151(5) . . ?
C01E C11 C02M 102(5) . . ?
C016 C19 C1 131(8) . . ?
C1 C26 C01H 122(6) . . ?
C1 C26 C00W 121(7) . . ?
C01H C26 C00W 117(6) . . ?
C024 C20 C1 149(6) . . ?
C024 C20 C21 110(5) . . ?
C1 C20 C21 101(5) . . ?
C024 C24 C23 149(10) . . ?
C024 C24 C25 66(9) . . ?
C23 C24 C25 83(10) . . ?
C026 C16 C41 84(7) . . ?
C026 C16 S001 91(10) . . ?
C41 C16 S001 144(6) . . ?
C14 C15 C01L 118(9) . . ?
C31 C30 C29 130(9) . . ?
C12 C13 C01L 103(5) . . ?
C12 C13 S001 109(5) . . ?
C01L C13 S001 138(4) . . ?
C21 C22 C23 149(7) . . ?
C02M C8 C01N 108(10) . . ?
O009 C25 N1 112(10) . . ?
O009 C25 C24 109(7) . . ?
N1 C25 C24 135(9) . . ?
C01I C18 C016 131(8) . . ?
C01I C18 C024 101(6) . . ?
C016 C18 C024 125(7) . . ?
C33 C34 C35 84(10) . . ?
C33 C34 C025 28(8) . . ?
C35 C34 C025 108(10) . . ?
C24 C23 C22 45(10) . . ?
C31 C21 C22 144(7) . . ?
C31 C21 C20 113(7) . . ?
C22 C21 C20 100(5) . . ?
C028 C00W C26 104(9) . . ?
C01E C10 C025 158(5) . . ?
C15 C14 C01R 124(8) . . ?
C36 C00Z C38 152(6) . . ?
C36 C00Z C35 94(7) . . ?
C38 C00Z C35 112(7) . . ?
C01V C37 C36 116(8) . . ?
C01V C37 C02B 123(8) . . ?
C36 C37 C02B 117(9) . . ?
C02E C9 C01N 109(10) . . ?
C01Z C3 C01F 89(6) . . ?
C01N C32 C01T 77(8) . . ?
C01N C32 C01S 103(9) . . ?
C01T C32 C01S 115(7) . . ?
C00Z C35 C34 150(9) . . ?
C19 C016 C18 123(8) . . ?
C01D C7 C4 121(8) . . ?
C00Z C38 N2 91(8) . . ?
C00Z C38 O02G 151(8) . . ?
N2 C38 O02G 111(7) . . ?
C01C C39 C01U 92(10) . . ?
N2 C6 C01D 95(8) . . ?
C39 C01C C021 113(10) . . ?
C7 C01D C6 119(7) . . ?
C10 C01E C11 104(6) . . ?
C2 C01F C3 90(10) . . ?
C021 C01G C01J 163(9) . . ?
C021 C01G S003 103(5) . . ?
C01J C01G S003 91(8) . . ?
C27 C01H C26 129(7) . . ?
C27 C01H C31 113(6) . . ?
C26 C01H C31 115(6) . . ?
O00F C01I N1 119(9) . . ?
O00F C01I C18 115(8) . . ?
N1 C01I C18 125(7) . . ?
C01G C01J C01U 108(8) . . ?
C01G C01J S004 141(5) . . ?
C01U C01J S004 112(6) . . ?
N1 C2 C01F 135(10) . . ?
C13 C01L C15 72(10) . . ?
C13 C01L S002 64(8) . . ?
C15 C01L S002 92(10) . . ?
C32 C01N C8 34(10) . . ?
C32 C01N C9 42(10) . . ?
C8 C01N C9 21(9) . . ?
C02E C01O C02M 92(7) . . ?
C01X C01P C023 100(7) . . ?
C01X C01P S004 103(9) . . ?
C023 C01P S004 139(10) . . ?
C028 C01Q C27 41(10) . . ?
C028 C01Q C021 29(5) . . ?
C27 C01Q C021 12(8) . . ?
C14 C01R C12 110(6) . . ?
C02B C01S C32 99(6) . . ?
C36 C01T C33 103(7) . . ?
C36 C01T C32 126(9) . . ?
C33 C01T C32 129(7) . . ?
C01J C01U C39 102(8) . . ?
C37 C01V O1 136(8) . . ?
C37 C01V N2 140(8) . . ?
O1 C01V N2 81(7) . . ?
C42 C01W C026 110(6) . . ?
C01P C01X C022 122(7) . . ?
C01P C01X S003 125(6) . . ?
C022 C01X S003 105(6) . . ?
C02H C01Z C3 94(6) . . ?
C01V N2 C6 152(9) . . ?
C01V N2 C38 105(9) . . ?
C6 N2 C38 100(8) . . ?
C01Q C021 C01G 129(5) . . ?
C01Q C021 C01C 158(8) . . ?
C01G C021 C01C 55(8) . . ?
C02A C022 C01X 113(8) . . ?
C029 C023 C01P 112(10) . . ?
C24 C024 C20 100(5) . . ?
C24 C024 C18 162(7) . . ?
C20 C024 C18 91(6) . . ?
C33 C025 C10 120(10) . . ?
C33 C025 C34 32(10) . . ?
C10 C025 C34 94(9) . . ?
C16 C026 S002 135(10) . . ?
C16 C026 C01W 124(7) . . ?
S002 C026 C01W 92(9) . . ?
C16 C026 S001 53(8) . . ?
S002 C026 S001 94(3) . . ?
C01W C026 S001 171(7) . . ?
C01Q C028 C00W 85(7) . . ?
C02A C029 C023 171(10) . . ?
C029 C02A C022 89(10) . . ?
C01S C02B C37 124(8) . . ?
C9 C02E C01O 132(10) . . ?
C40 C5 C4 42(10) . . ?
C027 C02H C01Z 130(10) . . ?
C8 C02M C11 166(9) . . ?
C8 C02M C01O 100(10) . . ?
C11 C02M C01O 77(6) . . ?
C26 C1 C20 135(7) . . ?
C26 C1 C19 131(8) . . ?
C20 C1 C19 94(8) . . ?
C7 C4 C5 130(7) . . ?
C42 C41 C16 102(7) . . ?
C01W C42 C41 111(7) . . ?
C01W C42 C01Y 139(10) . . ?
C41 C42 C01Y 99(9) . . ?
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
S001 C13 1.72(6) . ?
S001 C16 1.95(12) . ?
S001 C026 2.43(16) . ?
S002 C01L 2.4(2) . ?
S002 C026 1.96(12) . ?
S003 C01X 1.89(9) . ?
S003 C01G 2.05(12) . ?
S004 C01J 1.76(6) . ?
S004 C01P 1.76(9) . ?
C36 C00Z 1.52(9) . ?
C36 C01T 1.41(8) . ?
C36 C37 1.33(8) . ?
N1 C01I 1.38(10) . ?
N1 C2 1.67(13) . ?
N1 C25 1.63(8) . ?
C33 C34 1.01(18) . ?
C33 C025 0.89(14) . ?
C33 C01T 1.90(14) . ?
C29 C28 1.43(13) . ?
C29 C30 1.31(10) . ?
O009 C25 1.07(11) . ?
C12 C13 1.41(10) . ?
C12 C11 1.38(10) . ?
C12 C01R 1.62(9) . ?
C28 C27 1.36(11) . ?
C27 C01H 1.51(8) . ?
C27 C01Q 1.2(3) . ?
C31 C21 1.22(8) . ?
C31 C30 1.65(9) . ?
C31 C01H 1.57(9) . ?
C11 C01E 1.51(8) . ?
C11 C02M 2.09(13) . ?
O00F C01I 1.24(7) . ?
C19 C016 1.20(12) . ?
C19 C1 1.61(13) . ?
C26 C1 1.27(13) . ?
C26 C01H 1.27(9) . ?
C26 C00W 1.70(12) . ?
C20 C024 1.50(9) . ?
C20 C1 1.59(11) . ?
C20 C21 1.82(8) . ?
C24 C024 1.85(17) . ?
C24 C23 0.89(13) . ?
C24 C25 2.21(19) . ?
C16 C026 1.4(2) . ?
C16 C41 2.31(16) . ?
C15 C14 1.27(9) . ?
C15 C01L 1.5(2) . ?
C13 C01L 2.5(3) . ?
C22 C21 1.31(9) . ?
C22 C23 1.95(17) . ?
C8 C02M 1.7(2) . ?
C8 C01N 2.0(7) . ?
C18 C01I 1.48(11) . ?
C18 C016 1.36(10) . ?
C18 C024 1.76(11) . ?
C34 C35 1.62(18) . ?
C34 C025 1.65(12) . ?
C00W C028 1.42(13) . ?
C10 C01E 1.47(10) . ?
C10 C025 2.09(18) . ?
C14 C01R 1.54(9) . ?
C00Z C38 1.48(11) . ?
C00Z C35 1.66(11) . ?
C37 C01V 1.26(11) . ?
C37 C02B 1.42(12) . ?
C9 C02E 0.99(17) . ?
C9 C01N 3.4(7) . ?
O1 C01V 1.51(9) . ?
C3 C01Z 1.49(11) . ?
C3 C01F 1.93(10) . ?
C32 C01N 2.5(7) . ?
C32 C01T 1.36(11) . ?
C32 C01S 1.65(12) . ?
C7 C01D 1.17(10) . ?
C7 C4 1.53(11) . ?
C38 N2 2.02(11) . ?
C38 O02G 1.45(13) . ?
C39 C01C 0.91(14) . ?
C39 C01U 1.91(14) . ?
C6 N2 1.24(17) . ?
C6 C01D 1.92(12) . ?
C01C C021 2.1(3) . ?
C01F C2 1.4(2) . ?
C01G C021 1.63(17) . ?
C01G C01J 1.63(13) . ?
C01J C01U 1.30(10) . ?
C01O C02E 1.54(13) . ?
C01O C02M 1.81(11) . ?
C01P C01X 1.42(13) . ?
C01P C023 1.62(17) . ?
C01Q C028 3.2(4) . ?
C01Q C021 3.0(4) . ?
C01S C02B 1.35(12) . ?
C01V N2 1.66(16) . ?
C01W C42 1.47(10) . ?
C01W C026 1.66(15) . ?
C01X C022 1.70(9) . ?
C01Y C42 1.8(3) . ?
C01Z C02H 1.77(12) . ?
C022 C02A 1.62(12) . ?
C023 C029 1.12(18) . ?
C027 C02H 1.2(2) . ?
C029 C02A 1.05(19) . ?
C5 C40 1.2(3) . ?
C5 C4 2.09(15) . ?
C41 C42 1.49(9) . ?
