#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:43:20 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567282.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_1567282
loop_
_publ_author_name
'Barman, Debasish'
'Annadhasan, Mari'
'Chandrasekar, Rajadurai'
'Iyer, Parameswar Krishnan'
_publ_section_title
;
 Hot-exciton harvesting via through-space single-molecule based
 white-light emission and optical waveguides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02172B
_journal_year                    2022
_chemical_formula_sum            'C38 H31 N3 O S2'
_chemical_formula_weight         609.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.9226(8)
_cell_length_b                   6.21340(10)
_cell_length_c                   11.8600(2)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.685
_cell_measurement_theta_min      2.273
_cell_volume                     3015.62(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18331
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        66.297
_diffrn_reflns_theta_max         66.297
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    1.883
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+3.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                4494
_reflns_number_total             4964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02172b6.cif
_cod_data_source_block           BT2O6Cz
_cod_database_code               1567282
_shelx_shelxl_version_number     2014/7
_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'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
S36 S 0.32165(4) 0.7457(3) 0.99810(15) 0.0772(6) Uani 1 1 d . . . . .
S35 S 0.26265(5) 0.1047(4) 0.8529(2) 0.1038(9) Uani 1 1 d . . . . .
N1 N 0.48697(9) 0.9552(6) 0.0445(3) 0.0367(9) Uani 1 1 d . . . . .
O20 O 0.35437(10) 0.5376(8) 0.4779(4) 0.0676(12) Uani 1 1 d . . . . .
C14 C 0.46617(12) 1.1289(8) 0.0831(4) 0.0414(11) Uani 1 1 d . . . . .
H14A H 0.4482 1.1452 0.0306 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4786 1.2617 0.0822 0.050 Uiso 1 1 calc R U . . .
C2 C 0.50558(14) 0.6540(8) -0.0436(4) 0.0457(13) Uani 1 1 d . . . . .
C1 C 0.47831(12) 0.7872(8) -0.0271(4) 0.0388(11) Uani 1 1 d . . . . .
C8 C 0.51938(12) 0.9302(8) 0.0742(4) 0.0381(11) Uani 1 1 d . . . . .
C7 C 0.53838(11) 1.0573(8) 0.1454(4) 0.0422(11) Uani 1 1 d . . . . .
H7 H 0.5299 1.1809 0.1786 0.051 Uiso 1 1 calc R U . . .
N2 N 0.28041(12) -0.0347(11) 0.6470(7) 0.0798(19) Uani 1 1 d . . . . .
N3 N 0.36112(11) 0.9398(10) 0.8583(4) 0.0683(16) Uani 1 1 d . . . . .
C17 C 0.41342(13) 0.8979(10) 0.3273(4) 0.0499(13) Uani 1 1 d . . . . .
H17A H 0.4020 1.0325 0.3396 0.060 Uiso 1 1 calc R U . . .
H17B H 0.4304 0.8867 0.3842 0.060 Uiso 1 1 calc R U . . .
C16 C 0.42940(12) 0.9041(9) 0.2115(4) 0.0433(12) Uani 1 1 d . . . . .
H16A H 0.4415 0.7720 0.1993 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4126 0.9136 0.1539 0.052 Uiso 1 1 calc R U . . .
C13 C 0.44825(15) 0.7432(9) -0.0776(4) 0.0514(14) Uani 1 1 d . . . . .
H13 H 0.4301 0.8292 -0.0640 0.062 Uiso 1 1 calc R U . . .
C15 C 0.45236(12) 1.0952(9) 0.2010(4) 0.0448(12) Uani 1 1 d . . . . .
H15A H 0.4704 1.0757 0.2532 0.054 Uiso 1 1 calc R U . . .
H15B H 0.4407 1.2243 0.2234 0.054 Uiso 1 1 calc R U . . .
C3 C 0.53196(13) 0.7416(8) 0.0225(4) 0.0458(12) Uani 1 1 d . . . . .
C6 C 0.57016(13) 0.9938(11) 0.1650(5) 0.0565(15) Uani 1 1 d . . . . .
H6 H 0.5833 1.0760 0.2121 0.068 Uiso 1 1 calc R U . . .
C18 C 0.38946(14) 0.7127(10) 0.3429(5) 0.0558(15) Uani 1 1 d . . . . .
H18A H 0.3724 0.7217 0.2865 0.067 Uiso 1 1 calc R U . . .
H18B H 0.4008 0.5767 0.3333 0.067 Uiso 1 1 calc R U . . .
C19 C 0.37445(14) 0.7231(11) 0.4602(5) 0.0588(16) Uani 1 1 d . . . . .
H19A H 0.3916 0.7278 0.5166 0.071 Uiso 1 1 calc R U . . .
H19B H 0.3614 0.8526 0.4674 0.071 Uiso 1 1 calc R U . . .
C39 C 0.36167(14) 1.0561(13) 0.9588(6) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.50287(19) 0.4751(9) -0.1153(5) 0.0617(17) Uani 1 1 d . . . . .
H10 H 0.5207 0.3856 -0.1280 0.074 Uiso 1 1 calc R U . . .
C25 C 0.34194(14) 0.5151(13) 0.5848(6) 0.069(2) Uani 1 1 d . . . . .
C23 C 0.33478(14) 0.6211(12) 0.7775(6) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.44649(18) 0.5680(10) -0.1483(5) 0.0656(18) Uani 1 1 d . . . . .
H12 H 0.4269 0.5377 -0.1848 0.079 Uiso 1 1 calc R U . . .
C44 C 0.34192(13) 0.9778(12) 1.0449(6) 0.0656(19) Uani 1 1 d . . . . .
C37 C 0.34139(14) 0.7748(12) 0.8681(5) 0.0651(19) Uani 1 1 d . . . . .
C24 C 0.34808(14) 0.6587(13) 0.6709(5) 0.0657(19) Uani 1 1 d . . . . .
H24 H 0.3610 0.7796 0.6581 0.079 Uiso 1 1 calc R U . . .
C34 C 0.24419(17) -0.1257(14) 0.8038(8) 0.093(3) Uani 1 1 d . . . . .
C5 C 0.58302(15) 0.8064(12) 0.1149(5) 0.0654(18) Uani 1 1 d . . . . .
H5 H 0.6045 0.7656 0.1298 0.078 Uiso 1 1 calc R U . . .
C40 C 0.38034(14) 1.2414(14) 0.9771(6) 0.078(2) Uani 1 1 d . . . . .
H40 H 0.3935 1.2969 0.9203 0.093 Uiso 1 1 calc R U . . .
C4 C 0.56407(15) 0.6837(11) 0.0441(5) 0.0605(16) Uani 1 1 d . . . . .
H4 H 0.5728 0.5612 0.0106 0.073 Uiso 1 1 calc R U . . .
C43 C 0.34010(16) 1.0749(15) 1.1487(6) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.3268 1.0198 1.2054 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4733(2) 0.4350(10) -0.1664(5) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.4713 0.3168 -0.2140 0.085 Uiso 1 1 calc R U . . .
C22 C 0.31495(15) 0.4427(14) 0.7958(7) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.3062 0.4177 0.8669 0.095 Uiso 1 1 calc R U . . .
C21 C 0.30822(15) 0.3024(13) 0.7082(8) 0.079(2) Uani 1 1 d . . . . .
C41 C 0.37883(16) 1.3393(15) 1.0800(7) 0.081(2) Uani 1 1 d . . . . .
H41 H 0.3913 1.4617 1.0931 0.098 Uiso 1 1 calc R U . . .
C27 C 0.28538(16) 0.1164(16) 0.7239(8) 0.093(3) Uani 1 1 d . . . . .
C42 C 0.35896(16) 1.2599(15) 1.1658(6) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.3582 1.3303 1.2350 0.096 Uiso 1 1 calc R U . . .
C32 C 0.21030(18) -0.429(2) 0.8007(9) 0.108(4) Uani 1 1 d . . . . .
H32 H 0.1943 -0.5150 0.8337 0.129 Uiso 1 1 calc R U . . .
C33 C 0.2202(2) -0.2499(17) 0.8575(10) 0.105(4) Uani 1 1 d . . . . .
H33 H 0.2116 -0.2125 0.9274 0.125 Uiso 1 1 calc R U . . .
C29 C 0.25677(15) -0.1761(14) 0.6970(8) 0.087(3) Uani 1 1 d . . . . .
C26 C 0.32180(15) 0.3352(12) 0.6010(7) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.3176 0.2401 0.5422 0.088 Uiso 1 1 calc R U . . .
C30 C 0.24619(16) -0.3643(15) 0.6421(8) 0.095(3) Uani 1 1 d . . . . .
H30 H 0.2546 -0.4027 0.5721 0.114 Uiso 1 1 calc R U . . .
C31 C 0.22283(16) -0.4917(16) 0.6953(8) 0.104(3) Uani 1 1 d . . . . .
H31 H 0.2155 -0.6177 0.6612 0.125 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C37 S36 C44 88.6(3) . . ?
C34 S35 C27 88.4(5) . . ?
C8 N1 C1 108.4(4) . . ?
C8 N1 C14 124.5(4) . . ?
C1 N1 C14 127.0(4) . . ?
C25 O20 C19 115.5(6) . . ?
N1 C14 C15 114.0(4) . . ?
C1 C2 C10 119.2(6) . . ?
C1 C2 C3 107.3(4) . . ?
C10 C2 C3 133.4(6) . . ?
N1 C1 C13 129.3(5) . . ?
N1 C1 C2 108.9(4) . . ?
C13 C1 C2 121.8(5) . . ?
N1 C8 C7 128.8(4) . . ?
N1 C8 C3 109.3(4) . . ?
C7 C8 C3 121.8(5) . . ?
C6 C7 C8 117.8(5) . . ?
C27 N2 C29 104.7(8) . . ?
C37 N3 C39 109.9(5) . . ?
C16 C17 C18 113.9(5) . . ?
C15 C16 C17 111.1(4) . . ?
C12 C13 C1 117.5(6) . . ?
C16 C15 C14 114.3(4) . . ?
C4 C3 C8 118.6(5) . . ?
C4 C3 C2 135.5(5) . . ?
C8 C3 C2 106.0(5) . . ?
C7 C6 C5 121.2(6) . . ?
C19 C18 C17 109.8(5) . . ?
O20 C19 C18 109.4(6) . . ?
C44 C39 N3 115.9(7) . . ?
C44 C39 C40 119.4(7) . . ?
N3 C39 C40 124.7(6) . . ?
C11 C10 C2 118.7(6) . . ?
O20 C25 C24 123.4(7) . . ?
O20 C25 C26 115.2(7) . . ?
C24 C25 C26 121.4(6) . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 C37 120.9(6) . . ?
C24 C23 C37 118.9(7) . . ?
C13 C12 C11 121.5(6) . . ?
C43 C44 C39 122.4(8) . . ?
C43 C44 S36 128.3(5) . . ?
C39 C44 S36 109.3(6) . . ?
N3 C37 C23 124.1(5) . . ?
N3 C37 S36 116.3(6) . . ?
C23 C37 S36 119.6(5) . . ?
C25 C24 C23 119.4(7) . . ?
C33 C34 C29 123.0(10) . . ?
C33 C34 S35 127.7(9) . . ?
C29 C34 S35 109.3(6) . . ?
C4 C5 C6 120.3(5) . . ?
C41 C40 C39 118.8(6) . . ?
C5 C4 C3 120.3(5) . . ?
C44 C43 C42 117.5(6) . . ?
C10 C11 C12 121.2(6) . . ?
C21 C22 C23 120.1(7) . . ?
C22 C21 C26 120.7(7) . . ?
C22 C21 C27 121.1(8) . . ?
C26 C21 C27 118.2(9) . . ?
C40 C41 C42 121.4(9) . . ?
N2 C27 C21 123.9(8) . . ?
N2 C27 S35 118.7(7) . . ?
C21 C27 S35 117.5(8) . . ?
C41 C42 C43 120.5(8) . . ?
C33 C32 C31 123.8(9) . . ?
C32 C33 C34 115.7(11) . . ?
C34 C29 C30 119.4(7) . . ?
C34 C29 N2 118.9(9) . . ?
C30 C29 N2 121.8(9) . . ?
C25 C26 C21 118.2(8) . . ?
C31 C30 C29 118.4(10) . . ?
C30 C31 C32 119.7(10) . . ?
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
S36 C37 1.750(6) . ?
S36 C44 1.754(8) . ?
S35 C34 1.721(10) . ?
S35 C27 1.792(8) . ?
N1 C8 1.381(6) . ?
N1 C1 1.391(6) . ?
N1 C14 1.449(6) . ?
O20 C25 1.374(8) . ?
O20 C19 1.431(8) . ?
C14 C15 1.523(7) . ?
C2 C1 1.403(7) . ?
C2 C10 1.404(8) . ?
C2 C3 1.441(8) . ?
C1 C13 1.395(8) . ?
C8 C7 1.393(7) . ?
C8 C3 1.419(7) . ?
C7 C6 1.379(7) . ?
N2 C27 1.324(12) . ?
N2 C29 1.435(9) . ?
N3 C37 1.310(9) . ?
N3 C39 1.394(10) . ?
C17 C16 1.522(7) . ?
C17 C18 1.523(8) . ?
C16 C15 1.519(7) . ?
C13 C12 1.376(8) . ?
C3 C4 1.386(8) . ?
C6 C5 1.409(9) . ?
C18 C19 1.522(8) . ?
C39 C44 1.391(8) . ?
C39 C40 1.399(11) . ?
C10 C11 1.375(10) . ?
C25 C24 1.380(10) . ?
C25 C26 1.402(10) . ?
C23 C22 1.390(11) . ?
C23 C24 1.395(8) . ?
C23 C37 1.463(11) . ?
C12 C11 1.391(10) . ?
C44 C43 1.372(11) . ?
C34 C33 1.402(11) . ?
C34 C29 1.403(12) . ?
C5 C4 1.374(9) . ?
C40 C41 1.365(12) . ?
C43 C42 1.399(12) . ?
C22 C21 1.384(12) . ?
C21 C26 1.402(10) . ?
C21 C27 1.498(12) . ?
C41 C42 1.393(10) . ?
C32 C33 1.362(14) . ?
C32 C31 1.407(14) . ?
C29 C30 1.406(13) . ?
C30 C31 1.392(10) . ?
