#------------------------------------------------------------------------------
#$Date: 2025-12-05 00:43:49 +0100 (Fri 05 de Dec de 2025) $
#$Revision: 304039 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576400.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_1576400
loop_
_publ_author_name
'Li, Wenhao'
'Niu, Mengyao'
'Zhu, Yi-Yun'
'Zhang, Man'
'Gao, Haoyu'
'Zhang, Xin-Chao'
'Yang, Bo'
'Wei, Donghui'
'Chen, Xuenian'
_publ_section_title
;
 Regulation and Mechanisms of Full-Visible-Spectrum Emission in Solid and
 Liquid States for D-π-A Cyanobenzene-Phenothiazine Fluorescent Molecules
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06095H
_journal_year                    2025
_chemical_formula_moiety         'C44 H25 N5 S3, C H2 Cl2'
_chemical_formula_sum            'C45 H27 Cl2 N5 S3'
_chemical_formula_weight         804.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-07-21 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.9128(3)
_cell_length_b                   11.9128(3)
_cell_length_c                   46.5724(13)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.16
_cell_volume                     5723.8(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            101747
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         1.974
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_coef       0.037(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.1724
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.4000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4236
_refine_ls_wR_factor_ref         0.5659
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                3797
_reflns_number_total             7505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06095h2.cif
_cod_data_source_block           b
_cod_database_code               1576400
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.3(4)
 0.7(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C45(H45a,H45b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C10(H10), C9(H9), C8(H8), C19(H19), C18(H18), C17(H17),
 C16(H16), C23(H23), C22(H22), C21(H21), C20(H20), C30(H30), C29(H29), C28(H28),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C44(H44), C41(H41),
 C42(H42), C43(H43)
3.c Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C19(C18,C17,C16,C15,C14), C25(C24,C23,C22,C21,C20),
 C30(C29,C28,C27,C26,C31), C38(C33,C34,C35,C36,C37), C44(C39,C40,C41,C42,C43)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.4631(7) 0.5527(6) 0.48288(17) 0.144(2) Uani 1 1 d . . . . .
S2 S 1.0302(9) 1.5080(7) 0.5185(2) 0.161(3) Uani 1 1 d . . . . .
S3 S 1.4078(5) 0.9507(7) 0.50197(16) 0.135(2) Uani 1 1 d . . . . .
N1 N 0.817(2) 0.615(2) 0.4925(5) 0.147(7) Uani 1 1 d . . . . .
N2 N 0.6895(13) 0.8226(14) 0.4930(4) 0.108(4) Uani 1 1 d . . . . .
N3 N 1.0464(16) 1.2607(14) 0.5083(4) 0.116(5) Uani 1 1 d . . . . .
N4 N 1.3345(17) 1.2362(19) 0.5093(5) 0.135(6) Uani 1 1 d . . . . .
N5 N 1.1314(12) 0.9039(13) 0.5000(3) 0.094(3) Uani 1 1 d . . . . .
C1 C 0.9072(13) 0.8634(13) 0.4969(4) 0.088(4) Uani 1 1 d . . . . .
C2 C 0.8221(14) 0.9104(15) 0.4970(4) 0.095(4) Uani 1 1 d . . . . .
C3 C 0.8717(15) 1.0440(15) 0.5011(4) 0.102(4) Uani 1 1 d . . . . .
H3 H 0.814757 1.076009 0.501169 0.123 Uiso 1 1 calc R U . . .
C4 C 1.0019(13) 1.1287(15) 0.5049(4) 0.096(4) Uani 1 1 d . . . . .
C5 C 1.0890(13) 1.0804(14) 0.5035(4) 0.092(4) Uani 1 1 d . . . . .
C6 C 1.0394(13) 0.9467(13) 0.5002(4) 0.087(4) Uani 1 1 d . . . . .
C7 C 0.8584(17) 0.7293(19) 0.4953(5) 0.114(6) Uani 1 1 d . . . . .
C12 C 0.5249(11) 0.6797(10) 0.4585(3) 0.118(5) Uani 1 1 d G . . . .
C11 C 0.4731(11) 0.6541(11) 0.4310(3) 0.129(6) Uani 1 1 d G . . . .
H11 H 0.400282 0.574635 0.426835 0.155 Uiso 1 1 calc R U . . .
C10 C 0.5303(14) 0.7473(15) 0.4096(2) 0.130(7) Uani 1 1 d G . . . .
H10 H 0.495633 0.730171 0.391141 0.156 Uiso 1 1 calc R U . . .
C9 C 0.6392(13) 0.8661(12) 0.4157(3) 0.120(6) Uani 1 1 d G . . . .
H9 H 0.677392 0.928427 0.401435 0.145 Uiso 1 1 calc R U . . .
C8 C 0.6909(10) 0.8917(9) 0.4433(3) 0.112(5) Uani 1 1 d G . . . .
H8 H 0.763805 0.971145 0.447425 0.135 Uiso 1 1 calc R U . . .
C13 C 0.6338(11) 0.7985(11) 0.4647(2) 0.101(5) Uani 1 1 d G . . . .
C19 C 0.6465(11) 0.8274(11) 0.5436(3) 0.132(8) Uani 1 1 d G . . . .
H19 H 0.719192 0.909618 0.544849 0.158 Uiso 1 1 calc R U . . .
C18 C 0.5730(14) 0.7681(16) 0.5679(2) 0.144(8) Uani 1 1 d G . . . .
H18 H 0.596524 0.810792 0.585483 0.172 Uiso 1 1 calc R U . . .
C17 C 0.4645(13) 0.6452(16) 0.5660(3) 0.139(8) Uani 1 1 d G . . . .
H17 H 0.415277 0.605586 0.582250 0.167 Uiso 1 1 calc R U . . .
C16 C 0.4294(12) 0.5815(12) 0.5397(4) 0.141(8) Uani 1 1 d G . . . .
H16 H 0.356701 0.499205 0.538384 0.169 Uiso 1 1 calc R U . . .
C15 C 0.5028(12) 0.6407(12) 0.5153(3) 0.122(6) Uani 1 1 d G . . . .
C14 C 0.6114(11) 0.7636(11) 0.5173(2) 0.103(4) Uani 1 1 d G . . . .
C25 C 1.0710(13) 1.3138(11) 0.5372(2) 0.108(5) Uani 1 1 d G . . . .
C24 C 1.0716(14) 1.4287(11) 0.5429(3) 0.124(6) Uani 1 1 d G . . . .
C23 C 1.0928(15) 1.4777(12) 0.5706(4) 0.139(8) Uani 1 1 d G . . . .
H23 H 1.093179 1.554536 0.574419 0.167 Uiso 1 1 calc R U . . .
C22 C 1.1134(17) 1.4118(17) 0.5928(3) 0.148(8) Uani 1 1 d G . . . .
H22 H 1.127605 1.444637 0.611381 0.178 Uiso 1 1 calc R U . . .
C21 C 1.1128(19) 1.2970(17) 0.5871(3) 0.143(8) Uani 1 1 d G . . . .
H21 H 1.126647 1.252924 0.601964 0.172 Uiso 1 1 calc R U . . .
C20 C 1.0916(17) 1.2480(12) 0.5594(3) 0.132(7) Uani 1 1 d G . . . .
H20 H 1.091259 1.171105 0.555586 0.159 Uiso 1 1 calc R U . . .
C30 C 1.1137(18) 1.3756(17) 0.4339(3) 0.150(9) Uani 1 1 d G . . . .
H30 H 1.128086 1.348556 0.416264 0.180 Uiso 1 1 calc R U . . .
C29 C 1.1132(18) 1.4918(16) 0.4360(3) 0.144(8) Uani 1 1 d G . . . .
H29 H 1.127352 1.542460 0.419743 0.173 Uiso 1 1 calc R U . . .
C28 C 1.0916(18) 1.5322(12) 0.4624(4) 0.157(10) Uani 1 1 d G . . . .
H28 H 1.091342 1.609909 0.463790 0.188 Uiso 1 1 calc R U . . .
C27 C 1.0705(15) 1.4564(13) 0.4867(3) 0.130(7) Uani 1 1 d G . . . .
C26 C 1.0709(13) 1.3402(11) 0.4846(3) 0.107(5) Uani 1 1 d G . . . .
C31 C 1.0925(16) 1.2998(12) 0.4582(3) 0.142(8) Uani 1 1 d G . . . .
H31 H 1.092808 1.222098 0.456832 0.170 Uiso 1 1 calc R U . . .
C32 C 1.2251(18) 1.1669(16) 0.5062(5) 0.110(5) Uani 1 1 d . . . . .
C38 C 1.1716(10) 0.8764(11) 0.5272(2) 0.094(4) Uani 1 1 d G . . . .
C33 C 1.0896(9) 0.8389(12) 0.5509(2) 0.105(5) Uani 1 1 d G . . . .
H33 H 1.007470 0.829344 0.549174 0.126 Uiso 1 1 calc R U . . .
C34 C 1.1302(13) 0.8155(14) 0.5770(2) 0.127(6) Uani 1 1 d G . . . .
H34 H 1.075322 0.790421 0.592859 0.153 Uiso 1 1 calc R U . . .
C35 C 1.2530(14) 0.8298(15) 0.5796(2) 0.122(6) Uani 1 1 d G . . . .
H35 H 1.280153 0.814161 0.597066 0.147 Uiso 1 1 calc R U . . .
C36 C 1.3350(10) 0.8673(14) 0.5559(3) 0.132(7) Uani 1 1 d G . . . .
H36 H 1.417130 0.876825 0.557587 0.159 Uiso 1 1 calc R U . . .
C37 C 1.2944(9) 0.8906(12) 0.5297(3) 0.103(5) Uani 1 1 d G . . . .
C44 C 1.1071(9) 0.8570(14) 0.4485(2) 0.111(5) Uani 1 1 d G . . . .
H44 H 1.024608 0.847146 0.449228 0.133 Uiso 1 1 calc R U . . .
C39 C 1.1817(10) 0.8871(12) 0.4733(2) 0.098(4) Uani 1 1 d G . . . .
C40 C 1.3050(10) 0.9019(13) 0.4721(3) 0.105(5) Uani 1 1 d G . . . .
C41 C 1.3537(10) 0.8866(15) 0.4462(3) 0.131(7) Uani 1 1 d G . . . .
H41 H 1.436154 0.896515 0.445456 0.157 Uiso 1 1 calc R U . . .
C42 C 1.2791(13) 0.8565(15) 0.4214(2) 0.131(7) Uani 1 1 d G . . . .
H42 H 1.311646 0.846288 0.404087 0.157 Uiso 1 1 calc R U . . .
C43 C 1.1558(13) 0.8417(15) 0.4226(2) 0.130(7) Uani 1 1 d G . . . .
H43 H 1.105873 0.821602 0.405973 0.155 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6977(13) 0.2284(10) 0.5325(2) 0.203(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7085(13) 0.2522(14) 0.4719(2) 0.211(5) Uani 1 1 d . . . . .
C45 C 0.658(3) 0.296(3) 0.5034(7) 0.166(10) Uani 1 1 d . . . . .
H45A H 0.702579 0.389824 0.505195 0.199 Uiso 1 1 calc R U . . .
H45B H 0.565820 0.263495 0.502844 0.199 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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
C12 S1 C15 99.9(7) . . ?
C24 S2 C27 99.3(7) . . ?
C37 S3 C40 100.5(6) . . ?
C2 N2 C13 120.4(14) . . ?
C2 N2 C14 118.8(15) . . ?
C14 N2 C13 120.8(12) . . ?
C4 N3 C25 118.5(14) . . ?
C26 N3 C4 120.7(17) . . ?
C26 N3 C25 120.8(13) . . ?
C6 N5 C38 118.6(13) . . ?
C6 N5 C39 120.2(12) . . ?
C39 N5 C38 121.2(10) . . ?
C2 C1 C6 120.7(12) . . ?
C2 C1 C7 119.5(13) . . ?
C6 C1 C7 119.8(13) . . ?
N2 C2 C3 122.7(13) . . ?
C1 C2 N2 118.5(13) . . ?
C1 C2 C3 118.7(13) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(14) . . ?
C4 C3 H3 119.0 . . ?
N3 C4 C5 121.3(13) . . ?
C3 C4 N3 119.7(14) . . ?
C3 C4 C5 118.9(13) . . ?
C4 C5 C32 120.1(13) . . ?
C6 C5 C4 119.2(13) . . ?
C6 C5 C32 120.7(14) . . ?
C1 C6 N5 123.1(12) . . ?
C1 C6 C5 120.5(13) . . ?
C5 C6 N5 116.4(12) . . ?
N1 C7 C1 177(2) . . ?
C11 C12 S1 117.7(8) . . ?
C11 C12 C13 120.0 . . ?
C13 C12 S1 121.7(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C12 C13 N2 119.7(9) . . ?
C8 C13 N2 120.3(9) . . ?
C8 C13 C12 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C14 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 S1 118.9(8) . . ?
C16 C15 C14 120.0 . . ?
C14 C15 S1 120.9(8) . . ?
C19 C14 N2 119.4(10) . . ?
C15 C14 N2 120.6(10) . . ?
C15 C14 C19 120.0 . . ?
C24 C25 N3 120.3(10) . . ?
C24 C25 C20 120.0 . . ?
C20 C25 N3 119.7(10) . . ?
C25 C24 S2 124.2(9) . . ?
C23 C24 S2 115.4(9) . . ?
C23 C24 C25 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C25 C20 H20 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 H20 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 S2 116.8(9) . . ?
C26 C27 S2 122.9(9) . . ?
C26 C27 C28 120.0 . . ?
N3 C26 C27 121.3(12) . . ?
N3 C26 C31 118.6(12) . . ?
C27 C26 C31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 C30 120.0 . . ?
C26 C31 H31 120.0 . . ?
N4 C32 C5 178(2) . . ?
C33 C38 N5 120.4(8) . . ?
C33 C38 C37 120.0 . . ?
C37 C38 N5 119.5(8) . . ?
C38 C33 H33 120.0 . . ?
C38 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 S3 122.6(7) . . ?
C36 C37 S3 117.1(7) . . ?
C36 C37 C38 120.0 . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C39 N5 119.9(8) . . ?
C40 C39 N5 120.1(8) . . ?
C40 C39 C44 120.0 . . ?
C39 C40 S3 122.2(7) . . ?
C39 C40 C41 120.0 . . ?
C41 C40 S3 117.7(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
Cl1 C45 Cl2 107(2) . . ?
Cl1 C45 H45A 110.2 . . ?
Cl1 C45 H45B 110.2 . . ?
Cl2 C45 H45A 110.2 . . ?
Cl2 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
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 C12 1.733(13) . ?
S1 C15 1.763(14) . ?
S2 C24 1.698(15) . ?
S2 C27 1.762(16) . ?
S3 C37 1.744(12) . ?
S3 C40 1.749(12) . ?
N1 C7 1.20(3) . ?
N2 C2 1.40(2) . ?
N2 C13 1.44(2) . ?
N2 C14 1.409(18) . ?
N3 C4 1.40(2) . ?
N3 C25 1.45(2) . ?
N3 C26 1.39(2) . ?
N4 C32 1.15(2) . ?
N5 C6 1.421(18) . ?
N5 C38 1.448(16) . ?
N5 C39 1.440(16) . ?
C1 C2 1.38(2) . ?
C1 C6 1.39(2) . ?
C1 C7 1.40(2) . ?
C2 C3 1.41(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(2) . ?
C4 C5 1.42(2) . ?
C5 C6 1.403(19) . ?
C5 C32 1.43(2) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C13 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C19 C14 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C25 C24 1.3900 . ?
C25 C20 1.3900 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C31 1.3900 . ?
C31 H31 0.9300 . ?
C38 C33 1.3900 . ?
C38 C37 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C44 H44 0.9300 . ?
C44 C39 1.3900 . ?
C44 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
Cl1 C45 1.76(4) . ?
Cl2 C45 1.76(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
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
S1 C12 C11 C10 -171.5(11) . . . . ?
S1 C12 C13 N2 -6.7(13) . . . . ?
S1 C12 C13 C8 171.2(11) . . . . ?
S1 C15 C14 N2 2.4(14) . . . . ?
S1 C15 C14 C19 -175.2(12) . . . . ?
S2 C24 C23 C22 173.1(11) . . . . ?
S2 C27 C26 N3 -3.8(16) . . . . ?
S2 C27 C26 C31 174.3(13) . . . . ?
S3 C40 C41 C42 -175.7(10) . . . . ?
N2 C2 C3 C4 -179.8(19) . . . . ?
N3 C4 C5 C6 179.7(17) . . . . ?
N3 C4 C5 C32 1(3) . . . . ?
N3 C25 C24 S2 6.3(15) . . . . ?
N3 C25 C24 C23 178.8(14) . . . . ?
N3 C25 C20 C21 -178.8(14) . . . . ?
N3 C26 C31 C30 178.2(14) . . . . ?
N5 C38 C33 C34 -178.5(12) . . . . ?
N5 C38 C37 S3 4.2(12) . . . . ?
N5 C38 C37 C36 178.5(11) . . . . ?
N5 C39 C40 S3 -4.0(13) . . . . ?
N5 C39 C40 C41 -179.5(12) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 N2 C13 C12 152.5(12) . . . . ?
C2 N2 C13 C8 -25.3(18) . . . . ?
C2 N2 C14 C19 27.2(17) . . . . ?
C2 N2 C14 C15 -150.4(12) . . . . ?
C2 C1 C6 N5 -179.4(16) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
C2 C3 C4 N3 178.9(18) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C3 C4 C5 C32 177.3(19) . . . . ?
C4 N3 C25 C24 -157.9(12) . . . . ?
C4 N3 C25 C20 21.0(19) . . . . ?
C4 N3 C26 C27 157.1(12) . . . . ?
C4 N3 C26 C31 -21(2) . . . . ?
C4 C5 C6 N5 -177.8(16) . . . . ?
C4 C5 C6 C1 3(2) . . . . ?
C6 N5 C38 C33 26.8(16) . . . . ?
C6 N5 C38 C37 -151.7(10) . . . . ?
C6 N5 C39 C44 -27.9(16) . . . . ?
C6 N5 C39 C40 151.6(11) . . . . ?
C6 C1 C2 N2 178.6(16) . . . . ?
C6 C1 C2 C3 -1(3) . . . . ?
C7 C1 C2 N2 -5(3) . . . . ?
C7 C1 C2 C3 174.7(18) . . . . ?
C7 C1 C6 N5 5(3) . . . . ?
C7 C1 C6 C5 -176.3(18) . . . . ?
C12 S1 C15 C16 154.6(8) . . . . ?
C12 S1 C15 C14 -30.2(12) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 N2 -177.9(13) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 N2 177.9(13) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C13 N2 C2 C1 -93(2) . . . . ?
C13 N2 C2 C3 87(2) . . . . ?
C13 N2 C14 C19 -149.9(12) . . . . ?
C13 N2 C14 C15 32.5(17) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C19 C14 N2 -177.6(13) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 S1 175.3(12) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 N2 177.6(13) . . . . ?
C16 C15 C14 C19 0.0 . . . . ?
C15 S1 C12 C11 -156.4(8) . . . . ?
C15 S1 C12 C13 32.2(11) . . . . ?
C14 N2 C2 C1 90.4(19) . . . . ?
C14 N2 C2 C3 -90(2) . . . . ?
C14 N2 C13 C12 -30.4(17) . . . . ?
C14 N2 C13 C8 151.7(11) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C25 N3 C4 C3 98(2) . . . . ?
C25 N3 C4 C5 -85(2) . . . . ?
C25 N3 C26 C27 -25(2) . . . . ?
C25 N3 C26 C31 156.7(13) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 S2 C27 C28 -159.1(8) . . . . ?
C24 S2 C27 C26 26.4(13) . . . . ?
C24 C25 C20 C21 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C20 C25 C24 S2 -172.5(12) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C28 C27 S2 -174.7(12) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 N3 -178.1(14) . . . . ?
C28 C27 C26 C31 0.0 . . . . ?
C27 S2 C24 C25 -27.3(12) . . . . ?
C27 S2 C24 C23 159.9(8) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C26 N3 C4 C3 -84(2) . . . . ?
C26 N3 C4 C5 92(2) . . . . ?
C26 N3 C25 C24 24(2) . . . . ?
C26 N3 C25 C20 -156.8(13) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C32 C5 C6 N5 1(3) . . . . ?
C32 C5 C6 C1 -178.4(18) . . . . ?
C38 N5 C6 C1 -94.6(19) . . . . ?
C38 N5 C6 C5 86.2(17) . . . . ?
C38 N5 C39 C44 151.3(10) . . . . ?
C38 N5 C39 C40 -29.2(16) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 C38 C37 S3 -174.3(10) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 S3 174.6(10) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C37 S3 C40 C39 28.7(10) . . . . ?
C37 S3 C40 C41 -155.7(7) . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C44 C39 C40 S3 175.5(11) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C39 N5 C6 C1 84.6(19) . . . . ?
C39 N5 C6 C5 -94.5(18) . . . . ?
C39 N5 C38 C33 -152.4(10) . . . . ?
C39 N5 C38 C37 29.1(16) . . . . ?
C39 C44 C43 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 S3 C37 C38 -28.8(10) . . . . ?
C40 S3 C37 C36 156.7(7) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C43 C44 C39 N5 179.5(12) . . . . ?
C43 C44 C39 C40 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.3(4)
2 0.7(4)
