#------------------------------------------------------------------------------
#$Date: 2020-02-28 01:44:28 +0200 (Fri, 28 Feb 2020) $
#$Revision: 248497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134260.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_4134260
loop_
_publ_author_name
'Yu, Hao'
'Li, Songsong'
'Schwieter, Kenneth E.'
'Liu, Yun'
'Sun, Boran'
'Moore, Jeffrey S.'
'Schroeder, Charles M.'
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Charge Transport in Sequence-Defined Conjugated Oligomers.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00043
_journal_year                    2020
_chemical_formula_moiety         'C27 H21 N3 O3 S2, C H Cl3'
_chemical_formula_sum            'C28 H22 Cl3 N3 O3 S2'
_chemical_formula_weight         618.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
; 
? 
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0539(3)
_cell_length_b                   22.4096(7)
_cell_length_c                   15.3897(5)
_cell_measurement_reflns_used    74347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.25
_cell_volume                     2763.82(16)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, (Bruker, 2014) SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2016-6 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  dd43ssa
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_id                dd43ssa
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 3 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0120(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+2.9617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6184
_reflns_number_total             6886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00043_si_004.cif
_cod_data_source_block           dd43ssa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134260
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
S1 S 0.79913(5) 0.31900(2) 0.85951(3) 0.02012(10) Uani 1 1 d . . . . .
S2 S 0.02328(5) 0.55871(2) 0.91389(2) 0.02223(10) Uani 1 1 d . . . . .
O1 O -0.13451(14) 0.18285(5) 0.70541(7) 0.0186(2) Uani 1 1 d . . . . .
O2 O -0.39543(15) 0.61180(5) 0.39154(7) 0.0213(2) Uani 1 1 d . . . . .
O3 O -0.33033(15) 0.62163(5) 0.53120(8) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.08499(16) 0.15167(5) 0.79234(8) 0.0175(3) Uani 1 1 d . . . . .
N2 N -0.31145(15) 0.43531(5) 0.42808(8) 0.0133(2) Uani 1 1 d . . . . .
H2 H -0.323(2) 0.4041(9) 0.3945(13) 0.020 Uiso 1 1 d . U . . .
N3 N -0.34667(15) 0.59110(5) 0.46424(8) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.60974(18) 0.28104(7) 0.82977(9) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.5356(2) 0.24130(7) 0.88394(10) 0.0208(3) Uani 1 1 d . . . . .
H2A H 0.591350 0.230678 0.939070 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3802(2) 0.21732(7) 0.85709(10) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.330282 0.190704 0.894920 0.023 Uiso 1 1 calc R U . . .
C4 C 0.29456(18) 0.23113(6) 0.77596(9) 0.0139(3) Uani 1 1 d . . . . .
C5 C 0.37438(18) 0.26868(6) 0.72034(9) 0.0149(3) Uani 1 1 d . . . . .
H5 H 0.322453 0.277058 0.663499 0.018 Uiso 1 1 calc R U . . .
C6 C 0.52838(18) 0.29375(7) 0.74736(9) 0.0161(3) Uani 1 1 d . . . . .
H6 H 0.579268 0.319923 0.709321 0.019 Uiso 1 1 calc R U . . .
C7 C 0.12742(18) 0.20584(6) 0.75328(9) 0.0146(3) Uani 1 1 d . . . . .
C8 C -0.0675(2) 0.14130(7) 0.76149(10) 0.0200(3) Uani 1 1 d . . . . .
H8 H -0.127429 0.107072 0.777161 0.024 Uiso 1 1 calc R U . . .
C9 C -0.00937(18) 0.22516(6) 0.70057(9) 0.0145(3) Uani 1 1 d . . . . .
C10 C -0.06150(18) 0.27804(6) 0.64882(9) 0.0137(3) Uani 1 1 d . . . . .
C11 C -0.20655(18) 0.27612(6) 0.59055(9) 0.0144(3) Uani 1 1 d . . . . .
H11 H -0.264481 0.239450 0.580563 0.017 Uiso 1 1 calc R U . . .
C12 C -0.26663(18) 0.32739(6) 0.54714(9) 0.0135(3) Uani 1 1 d . . . . .
H12 H -0.366552 0.325540 0.508831 0.016 Uiso 1 1 calc R U . . .
C13 C -0.18148(17) 0.38163(6) 0.55931(9) 0.0122(3) Uani 1 1 d . . . . .
C14 C -0.03375(17) 0.38301(6) 0.61589(9) 0.0140(3) Uani 1 1 d . . . . .
H14 H 0.027535 0.419162 0.623550 0.017 Uiso 1 1 calc R U . . .
C15 C 0.02382(18) 0.33232(6) 0.66068(9) 0.0149(3) Uani 1 1 d . . . . .
H15 H 0.122422 0.334392 0.699952 0.018 Uiso 1 1 calc R U . . .
C16 C -0.24450(17) 0.43627(6) 0.51456(9) 0.0119(3) Uani 1 1 d . . . . .
C17 C -0.34973(17) 0.49096(6) 0.39990(9) 0.0137(3) Uani 1 1 d . . . . .
H17 H -0.395482 0.502062 0.342917 0.016 Uiso 1 1 calc R U . . .
C18 C -0.30978(17) 0.52885(6) 0.46972(9) 0.0121(3) Uani 1 1 d . . . . .
C19 C -0.24356(17) 0.49488(6) 0.54392(9) 0.0116(2) Uani 1 1 d . . . . .
C20 C -0.18502(17) 0.51429(6) 0.63344(9) 0.0122(3) Uani 1 1 d . . . . .
C21 C -0.23534(18) 0.48357(6) 0.70592(9) 0.0146(3) Uani 1 1 d . . . . .
H21 H -0.314869 0.452290 0.697190 0.018 Uiso 1 1 calc R U . . .
C22 C -0.17048(19) 0.49827(7) 0.79011(9) 0.0168(3) Uani 1 1 d . . . . .
H22 H -0.205065 0.476712 0.838311 0.020 Uiso 1 1 calc R U . . .
C23 C -0.05452(18) 0.54461(7) 0.80458(9) 0.0162(3) Uani 1 1 d . . . . .
C24 C -0.00650(19) 0.57642(7) 0.73316(9) 0.0168(3) Uani 1 1 d . . . . .
H24 H 0.070220 0.608555 0.742093 0.020 Uiso 1 1 calc R U . . .
C25 C -0.07109(18) 0.56101(6) 0.64881(9) 0.0144(3) Uani 1 1 d . . . . .
H25 H -0.036898 0.582754 0.600688 0.017 Uiso 1 1 calc R U . . .
C26 C 0.9104(2) 0.26841(8) 0.93476(13) 0.0300(4) Uani 1 1 d . . . . .
H26A H 0.855233 0.266533 0.988637 0.045 Uiso 1 1 calc R U . . .
H26B H 1.025326 0.282481 0.948212 0.045 Uiso 1 1 calc R U . . .
H26C H 0.911512 0.228586 0.908494 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1655(3) 0.61923(9) 0.90460(12) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.218410 0.629776 0.962679 0.058 Uiso 1 1 calc R U . . .
H27B H 0.104682 0.653819 0.878780 0.058 Uiso 1 1 calc R U . . .
H27C H 0.251421 0.607207 0.867250 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6891(2) 0.56885(9) 0.06363(12) 0.0239(4) Uani 0.9401(13) 1 d D U P A 1
H28 H 0.745739 0.538676 0.028880 0.029 Uiso 0.9401(13) 1 calc R U P A 1
Cl1 Cl 0.83889(7) .60064(3) .13951(4) .04017(15) Uani .9401(13) 1 d D U P A 1
Cl2 Cl .60075(8) .62338(3) -0.00829(4) .04868(17) Uani .9401(13) 1 d D U P A 1
Cl3 Cl 0.53427(8) .53208(3) .11639(4) .05246(18) Uani .9401(13) 1 d D U P A 1
C28A C 0.716(3) 0.5707(7) 0.0785(9) 0.049(4) Uani 0.0599(13) 1 d D U P A -2
H28A H 0.835167 0.560952 0.072727 0.059 Uiso 0.0599(13) 1 calc R U P A -2
Cl1A Cl 0.680(2) 0.6460(5) 0.0551(10) 0.084(4) Uani 0.0599(13) 1 d D U P A -2
Cl2A Cl 0.587(2) 0.5264(7) 0.0059(10) 0.096(4) Uani 0.0599(13) 1 d D U P A -2
Cl3A Cl 0.672(2) 0.5575(6) 0.1865(7) 0.077(3) Uani 0.0599(13) 1 d D U P A -2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0890
0.00 -1.00 1.00 0.0690
0.00 -1.00 -1.00 0.0620
0.00 1.00 1.00 0.0510
-1.00 -1.00 1.00 0.1710
1.00 1.00 -1.00 0.1710
-1.00 1.00 1.00 0.1710
1.00 -1.00 -1.00 0.1710
0.00 0.00 1.00 0.0500
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
C1 S1 C26 103.05(8) . . ?
C23 S2 C27 103.23(8) . . ?
C8 O1 C9 105.04(12) . . ?
C8 N1 C7 105.05(12) . . ?
C17 N2 C16 110.47(12) . . ?
C17 N2 H2 123.1(13) . . ?
C16 N2 H2 126.3(13) . . ?
O3 N3 O2 123.04(12) . . ?
O3 N3 C18 119.26(12) . . ?
O2 N3 C18 117.70(12) . . ?
C2 C1 C6 118.86(14) . . ?
C2 C1 S1 124.26(12) . . ?
C6 C1 S1 116.85(11) . . ?
C3 C2 C1 119.81(14) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 122.00(14) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.56(13) . . ?
C3 C4 C7 118.99(13) . . ?
C5 C4 C7 123.45(13) . . ?
C6 C5 C4 120.72(13) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.93(13) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C9 C7 N1 108.01(13) . . ?
C9 C7 C4 132.95(13) . . ?
N1 C7 C4 119.01(12) . . ?
N1 C8 O1 114.63(13) . . ?
N1 C8 H8 122.7 . . ?
O1 C8 H8 122.7 . . ?
C7 C9 O1 107.27(12) . . ?
C7 C9 C10 138.27(13) . . ?
O1 C9 C10 114.22(12) . . ?
C15 C10 C11 118.51(13) . . ?
C15 C10 C9 121.41(13) . . ?
C11 C10 C9 119.91(13) . . ?
C12 C11 C10 120.67(13) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.71(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 118.44(12) . . ?
C12 C13 C16 121.28(12) . . ?
C14 C13 C16 120.28(12) . . ?
C15 C14 C13 120.82(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.81(13) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
N2 C16 C19 108.44(12) . . ?
N2 C16 C13 121.34(12) . . ?
C19 C16 C13 130.15(13) . . ?
N2 C17 C18 106.90(12) . . ?
N2 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C17 C18 N3 121.59(12) . . ?
C17 C18 C19 109.44(12) . . ?
N3 C18 C19 128.77(12) . . ?
C16 C19 C18 104.72(12) . . ?
C16 C19 C20 124.97(12) . . ?
C18 C19 C20 130.32(12) . . ?
C25 C20 C21 118.00(13) . . ?
C25 C20 C19 121.49(12) . . ?
C21 C20 C19 120.40(12) . . ?
C22 C21 C20 120.90(13) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.53(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.09(13) . . ?
C24 C23 S2 124.00(12) . . ?
C22 C23 S2 116.91(11) . . ?
C25 C24 C23 119.99(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 121.45(13) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1 C28 Cl2 110.39(10) . . ?
Cl1 C28 Cl3 110.91(11) . . ?
Cl2 C28 Cl3 110.88(11) . . ?
Cl1 C28 H28 108.2 . . ?
Cl2 C28 H28 108.2 . . ?
Cl3 C28 H28 108.2 . . ?
Cl1A C28A Cl2A 109.9(11) . . ?
Cl1A C28A Cl3A 108.3(10) . . ?
Cl2A C28A Cl3A 110.2(11) . . ?
Cl1A C28A H28A 109.5 . . ?
Cl2A C28A H28A 109.5 . . ?
Cl3A C28A H28A 109.5 . . ?
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
S1 C1 1.7666(15) . ?
S1 C26 1.7955(17) . ?
S2 C23 1.7643(15) . ?
S2 C27 1.790(2) . ?
O1 C8 1.3457(18) . ?
O1 C9 1.3910(17) . ?
O2 N3 1.2385(16) . ?
O3 N3 1.2330(17) . ?
N1 C8 1.293(2) . ?
N1 C7 1.4115(18) . ?
N2 C17 1.3459(18) . ?
N2 C16 1.3856(18) . ?
N2 H2 0.87(2) . ?
N3 C18 1.4269(17) . ?
C1 C2 1.394(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.387(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4013(19) . ?
C4 C7 1.470(2) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.372(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4658(19) . ?
C10 C15 1.400(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.3913(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3991(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.4030(19) . ?
C13 C16 1.4703(18) . ?
C14 C15 1.3846(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.3886(19) . ?
C17 C18 1.3822(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.4307(18) . ?
C19 C20 1.4766(19) . ?
C20 C25 1.3967(19) . ?
C20 C21 1.4044(19) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(2) . ?
C24 C25 1.393(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Cl1 1.7453(19) . ?
C28 Cl2 1.752(2) . ?
C28 Cl3 1.7592(19) . ?
C28 H28 1.0000 . ?
C28A Cl1A 1.744(10) . ?
C28A Cl2A 1.754(10) . ?
C28A Cl3A 1.759(10) . ?
C28A H28A 1.0000 . ?
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
N2 H2 N1 0.87(2) 2.09(2) 2.9176(17) 160.0(18) 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 S1 C1 C2 29.61(16) . . . . ?
C26 S1 C1 C6 -152.49(13) . . . . ?
C6 C1 C2 C3 -2.9(2) . . . . ?
S1 C1 C2 C3 174.96(12) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 2.4(2) . . . . ?
C2 C3 C4 C7 -177.67(14) . . . . ?
C3 C4 C5 C6 -3.6(2) . . . . ?
C7 C4 C5 C6 176.46(13) . . . . ?
C4 C5 C6 C1 1.6(2) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
S1 C1 C6 C5 -176.32(11) . . . . ?
C8 N1 C7 C9 0.85(16) . . . . ?
C8 N1 C7 C4 179.02(13) . . . . ?
C3 C4 C7 C9 151.47(16) . . . . ?
C5 C4 C7 C9 -28.6(2) . . . . ?
C3 C4 C7 N1 -26.2(2) . . . . ?
C5 C4 C7 N1 153.76(14) . . . . ?
C7 N1 C8 O1 -0.19(18) . . . . ?
C9 O1 C8 N1 -0.53(18) . . . . ?
N1 C7 C9 O1 -1.17(16) . . . . ?
C4 C7 C9 O1 -178.99(14) . . . . ?
N1 C7 C9 C10 172.53(16) . . . . ?
C4 C7 C9 C10 -5.3(3) . . . . ?
C8 O1 C9 C7 1.03(16) . . . . ?
C8 O1 C9 C10 -174.38(12) . . . . ?
C7 C9 C10 C15 -15.7(3) . . . . ?
O1 C9 C10 C15 157.71(13) . . . . ?
C7 C9 C10 C11 169.03(17) . . . . ?
O1 C9 C10 C11 -17.56(19) . . . . ?
C15 C10 C11 C12 -1.6(2) . . . . ?
C9 C10 C11 C12 173.82(13) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C11 C12 C13 C16 -179.36(13) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C16 C13 C14 C15 177.78(13) . . . . ?
C13 C14 C15 C10 1.8(2) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
C9 C10 C15 C14 -175.32(13) . . . . ?
C17 N2 C16 C19 1.54(16) . . . . ?
C17 N2 C16 C13 -175.75(12) . . . . ?
C12 C13 C16 N2 -41.01(19) . . . . ?
C14 C13 C16 N2 139.29(14) . . . . ?
C12 C13 C16 C19 142.35(15) . . . . ?
C14 C13 C16 C19 -37.3(2) . . . . ?
C16 N2 C17 C18 -1.05(16) . . . . ?
N2 C17 C18 N3 -175.15(12) . . . . ?
N2 C17 C18 C19 0.18(16) . . . . ?
O3 N3 C18 C17 169.98(13) . . . . ?
O2 N3 C18 C17 -9.4(2) . . . . ?
O3 N3 C18 C19 -4.4(2) . . . . ?
O2 N3 C18 C19 176.22(13) . . . . ?
N2 C16 C19 C18 -1.34(15) . . . . ?
C13 C16 C19 C18 175.64(14) . . . . ?
N2 C16 C19 C20 178.60(12) . . . . ?
C13 C16 C19 C20 -4.4(2) . . . . ?
C17 C18 C19 C16 0.72(15) . . . . ?
N3 C18 C19 C16 175.62(13) . . . . ?
C17 C18 C19 C20 -179.21(14) . . . . ?
N3 C18 C19 C20 -4.3(2) . . . . ?
C16 C19 C20 C25 129.76(15) . . . . ?
C18 C19 C20 C25 -50.3(2) . . . . ?
C16 C19 C20 C21 -46.3(2) . . . . ?
C18 C19 C20 C21 133.57(15) . . . . ?
C25 C20 C21 C22 -1.6(2) . . . . ?
C19 C20 C21 C22 174.65(13) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C21 C22 C23 S2 -178.77(11) . . . . ?
C27 S2 C23 C24 -0.03(16) . . . . ?
C27 S2 C23 C22 179.55(14) . . . . ?
C22 C23 C24 C25 -1.4(2) . . . . ?
S2 C23 C24 C25 178.17(12) . . . . ?
C23 C24 C25 C20 0.5(2) . . . . ?
C21 C20 C25 C24 1.0(2) . . . . ?
C19 C20 C25 C24 -175.19(13) . . . . ?
