# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-DBT_17srv182
_database_code_depnum_ccdc_archive 'CCDC 1846156'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_DPTZ-DBT_17srv182   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       3.61 Check
RESPONSE:  Disorder of the CDCl3 molecule is modelled by two positions with 90% and 7% occupancies,  diffuse electron density presumably accounting for the balance.
;
# Added during the CSD deposition process: Tuesday 29 May 2018 11:26 PM
# end Validation Reply Form


_audit_creation_date             2017-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.19 svn.r3452 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        
'2,8-Bis(phenothiazin-10-yl)dibenzo[b,d]thiophene, deuterochloroform monosolvate'
_chemical_formula_moiety         'C36 H22 N2 S3, C D Cl3'
_chemical_formula_sum            'C37 H22 Cl3 D N2 S3'
_chemical_formula_weight         699.11
_chemical_melting_point          ?
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'
D D 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2606(4)
_cell_length_b                   13.8198(7)
_cell_length_c                   17.5138(9)
_cell_angle_alpha                105.2745(17)
_cell_angle_beta                 94.0471(19)
_cell_angle_gamma                103.9672(18)
_cell_volume                     1628.15(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2014/5 (Krause et al., 2015) was used for absorption correction. wR2(int) 
was 0.1423 before and 0.0681 after correction. The Ratio of minimum to maximum 
transmission is 0.8513. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0010
0.00 0.00 1.00 0.0270
1.00 -1.00 0.00 0.1650
-1.00 0.00 0.00 0.2030
0.00 -1.00 0.00 0.0710
0.00 1.00 0.00 0.0230

_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of narrow-frame ω-scans (scan 
width 0.5°, 30s exposure, 2 x 340 + 264 + 107 scans), every run at 
a different φ angle. Two runs of 358 φ-scans (scan width 1°, 1.5 s 
exposure) were used for scaling overflowing intensities. Crystal to 
detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             7464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          
;
 CDCl₃ molecule is disordered. The main position was refined 
with 0.9 occupancy, the minor (labelled A) with 0.07 occupancy, 
there is also some diffuse electron density, accounting for the 
remaining 0.03 molecule. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl1A-C37A \\sim Cl3A-C37A \\sim Cl2A-C37A
 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.9) Cl2(0.9) Cl3(0.9) C37(0.9) D37(0.9) Cl1A(0.07) Cl2A(0.07)
 Cl3A(0.07) C37A(0.07) D37A(0.07)
4.a Ternary CH refined with riding coordinates:
 C37(D37), C37A(D37A)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.20189(8) 0.29338(5) 0.39218(4) 0.02207(15) Uani 1 1 d . . . . .
S2 S 0.79135(10) -0.19096(6) 0.18124(5) 0.03567(19) Uani 1 1 d . . . . .
S3 S 1.26007(9) 0.62163(6) 0.23267(4) 0.03004(17) Uani 1 1 d . . . . .
N1 N 0.5473(3) -0.04876(15) 0.25249(12) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.8963(3) 0.53421(14) 0.29801(11) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.2820(3) 0.18380(18) 0.35098(14) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.1900(3) 0.08082(18) 0.34602(14) 0.0215(5) Uani 1 1 d . . . . .
H2 H 0.070346 0.063693 0.364927 0.026 Uiso 1 1 calc R . . . .
C3 C 0.2774(3) 0.00457(18) 0.31291(15) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.217358 -0.066040 0.309043 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4542(3) 0.02994(17) 0.28482(14) 0.0198(5) Uani 1 1 d . . . . .
C5 C 0.5429(3) 0.13159(17) 0.28877(13) 0.0184(5) Uani 1 1 d . . . . .
H5 H 0.661216 0.148158 0.268817 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4574(3) 0.20976(17) 0.32228(13) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.5263(3) 0.32050(17) 0.33292(13) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.6925(3) 0.37466(17) 0.31080(13) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.778687 0.338672 0.285969 0.020 Uiso 1 1 calc R . . . .
C9 C 0.7298(3) 0.48070(17) 0.32545(13) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.6065(3) 0.53505(18) 0.36353(14) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.635556 0.608435 0.373271 0.024 Uiso 1 1 calc R . . . .
C11 C 0.4428(3) 0.48333(18) 0.38716(14) 0.0209(5) Uani 1 1 d . . . . .
H11 H 0.359789 0.520184 0.413763 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4031(3) 0.37544(17) 0.37081(14) 0.0181(5) Uani 1 1 d . . . . .
C13 C 0.6563(3) -0.07785(17) 0.30835(15) 0.0207(5) Uani 1 1 d . . . . .
C14 C 0.7636(3) -0.14883(18) 0.28252(16) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.8635(4) -0.18053(19) 0.33748(18) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.929065 -0.232086 0.319009 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8693(4) -0.1381(2) 0.41897(18) 0.0334(6) Uani 1 1 d . . . . .
H16 H 0.939379 -0.159575 0.456325 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7713(4) -0.0641(2) 0.44496(17) 0.0292(6) Uani 1 1 d . . . . .
H17 H 0.777456 -0.032811 0.500646 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6641(4) -0.03513(18) 0.39046(15) 0.0245(5) Uani 1 1 d . . . . .
H18 H 0.595055 0.014553 0.409347 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4747(4) -0.11484(18) 0.17373(15) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.5715(4) -0.18634(19) 0.13595(16) 0.0266(5) Uani 1 1 d . . . . .
C21 C 0.5003(4) -0.2507(2) 0.05866(16) 0.0346(6) Uani 1 1 d . . . . .
H21 H 0.563948 -0.300773 0.034124 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3383(5) -0.2428(2) 0.01713(17) 0.0405(7) Uani 1 1 d . . . . .
H22 H 0.292242 -0.286006 -0.036047 0.049 Uiso 1 1 calc R . . . .
C23 C 0.2439(5) -0.1714(2) 0.05369(17) 0.0402(7) Uani 1 1 d . . . . .
H23 H 0.132741 -0.165296 0.025389 0.048 Uiso 1 1 calc R . . . .
C24 C 0.3103(4) -0.1088(2) 0.13132(16) 0.0318(6) Uani 1 1 d . . . . .
H24 H 0.242703 -0.060856 0.156053 0.038 Uiso 1 1 calc R . . . .
C25 C 1.0487(3) 0.60302(16) 0.35566(13) 0.0165(4) Uani 1 1 d . . . . .
C26 C 1.2175(3) 0.65433(18) 0.33282(14) 0.0188(5) Uani 1 1 d . . . . .
C27 C 1.3627(3) 0.72583(18) 0.38957(16) 0.0243(5) Uani 1 1 d . . . . .
H27 H 1.472207 0.763307 0.372695 0.029 Uiso 1 1 calc R . . . .
C28 C 1.3522(4) 0.7440(2) 0.47025(16) 0.0275(6) Uani 1 1 d . . . . .
H28 H 1.453336 0.793009 0.508763 0.033 Uiso 1 1 calc R . . . .
C29 C 1.1920(4) 0.6896(2) 0.49385(15) 0.0268(5) Uani 1 1 d . . . . .
H29 H 1.184872 0.699377 0.549218 0.032 Uiso 1 1 calc R . . . .
C30 C 1.0406(3) 0.62046(19) 0.43763(14) 0.0219(5) Uani 1 1 d . . . . .
H30 H 0.930313 0.584660 0.455089 0.026 Uiso 1 1 calc R . . . .
C31 C 0.8680(3) 0.54289(17) 0.21930(13) 0.0180(5) Uani 1 1 d . . . . .
C32 C 1.0231(4) 0.58293(18) 0.18333(14) 0.0218(5) Uani 1 1 d . . . . .
C33 C 0.9949(4) 0.5892(2) 0.10559(15) 0.0286(6) Uani 1 1 d . . . . .
H33 H 1.100997 0.618732 0.082477 0.034 Uiso 1 1 calc R . . . .
C34 C 0.8138(4) 0.5529(2) 0.06180(15) 0.0333(6) Uani 1 1 d . . . . .
H34 H 0.795726 0.554576 0.007949 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6588(4) 0.5142(2) 0.09700(15) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.533501 0.490451 0.067495 0.037 Uiso 1 1 calc R . . . .
C36 C 0.6852(4) 0.50974(19) 0.17502(15) 0.0243(5) Uani 1 1 d . . . . .
H36 H 0.577354 0.483760 0.198690 0.029 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9275(3) 0.10605(14) 0.14762(10) 0.0996(5) Uani 0.9 1 d . . P A 1
Cl2 Cl 1.0750(3) 0.32193(15) 0.16078(9) 0.0966(5) Uani 0.9 1 d . . P A 1
Cl3 Cl 1.2777(3) 0.17614(18) 0.09039(11) 0.1145(7) Uani 0.9 1 d . . P A 1
C37 C 1.1344(7) 0.2093(5) 0.1614(3) 0.0741(16) Uani 0.9 1 d . . P A 1
D37 D 1.207524 0.220880 0.215110 0.089 Uiso 0.9 1 calc R . P A 1
Cl1A Cl 0.834(3) 0.0523(18) 0.1081(14) 0.091(6) Uiso 0.07 1 d D . P B 2
Cl2A Cl 1.071(3) 0.254(2) 0.1620(13) 0.081(5) Uiso 0.07 1 d D . P B 2
Cl3A Cl 1.184(3) 0.0959(17) 0.0481(12) 0.085(5) Uiso 0.07 1 d D . P B 2
C37A C 1.053(5) 0.129(2) 0.118(3) 0.068(16) Uiso 0.07 1 d D . P B 2
D37A D 1.117071 0.110936 0.162775 0.082 Uiso 0.07 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.750(2) . ?
S1 C12 1.750(2) . ?
S2 C14 1.758(3) . ?
S2 C20 1.754(3) . ?
S3 C26 1.761(2) . ?
S3 C32 1.759(3) . ?
N1 C4 1.430(3) . ?
N1 C13 1.413(3) . ?
N1 C19 1.420(3) . ?
N2 C9 1.441(3) . ?
N2 C25 1.406(3) . ?
N2 C31 1.420(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.447(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.394(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.394(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.387(4) . ?
C19 C20 1.402(3) . ?
C19 C24 1.393(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.385(4) . ?
C25 C26 1.402(3) . ?
C25 C30 1.400(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.380(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.391(4) . ?
C31 C32 1.398(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.384(4) . ?
C35 C36 1.386(4) . ?
Cl1 C37 1.756(6) . ?
Cl2 C37 1.716(7) . ?
Cl3 C37 1.718(5) . ?
Cl1A C37A 1.65(2) . ?
Cl2A C37A 1.67(2) . ?
Cl3A C37A 1.64(2) . ?

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 C12 91.25(11) . . ?
C20 S2 C14 100.09(12) . . ?
C32 S3 C26 99.93(11) . . ?
C13 N1 C4 116.35(19) . . ?
C13 N1 C19 122.34(19) . . ?
C19 N1 C4 117.7(2) . . ?
C25 N2 C9 118.14(18) . . ?
C25 N2 C31 121.89(18) . . ?
C31 N2 C9 116.04(19) . . ?
C2 C1 S1 126.42(18) . . ?
C2 C1 C6 121.4(2) . . ?
C6 C1 S1 112.22(17) . . ?
C3 C2 C1 118.2(2) . . ?
C2 C3 C4 120.9(2) . . ?
C3 C4 N1 120.9(2) . . ?
C5 C4 N1 118.5(2) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 C6 119.4(2) . . ?
C1 C6 C7 112.1(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 128.3(2) . . ?
C8 C7 C6 128.5(2) . . ?
C8 C7 C12 119.5(2) . . ?
C12 C7 C6 112.03(19) . . ?
C9 C8 C7 119.1(2) . . ?
C8 C9 N2 118.1(2) . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 N2 120.7(2) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C11 C12 118.0(2) . . ?
C7 C12 S1 112.35(17) . . ?
C11 C12 S1 126.16(18) . . ?
C11 C12 C7 121.5(2) . . ?
C14 C13 N1 120.6(2) . . ?
C18 C13 N1 121.3(2) . . ?
C18 C13 C14 118.1(2) . . ?
C13 C14 S2 120.9(2) . . ?
C15 C14 S2 118.5(2) . . ?
C15 C14 C13 120.4(2) . . ?
C16 C15 C14 121.0(2) . . ?
C17 C16 C15 118.9(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C13 121.0(2) . . ?
C20 C19 N1 120.2(2) . . ?
C24 C19 N1 121.5(2) . . ?
C24 C19 C20 118.4(2) . . ?
C19 C20 S2 121.4(2) . . ?
C21 C20 S2 118.5(2) . . ?
C21 C20 C19 120.0(3) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 119.4(3) . . ?
C22 C23 C24 120.4(3) . . ?
C23 C24 C19 121.0(3) . . ?
C26 C25 N2 120.9(2) . . ?
C30 C25 N2 121.6(2) . . ?
C30 C25 C26 117.5(2) . . ?
C25 C26 S3 121.26(18) . . ?
C27 C26 S3 117.93(18) . . ?
C27 C26 C25 120.6(2) . . ?
C28 C27 C26 121.4(2) . . ?
C29 C28 C27 118.7(2) . . ?
C28 C29 C30 120.8(2) . . ?
C29 C30 C25 120.8(2) . . ?
C32 C31 N2 120.9(2) . . ?
C36 C31 N2 121.0(2) . . ?
C36 C31 C32 118.1(2) . . ?
C31 C32 S3 121.49(19) . . ?
C33 C32 S3 117.83(19) . . ?
C33 C32 C31 120.6(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 119.5(2) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C31 120.9(2) . . ?
Cl2 C37 Cl1 110.7(3) . . ?
Cl2 C37 Cl3 112.2(3) . . ?
Cl3 C37 Cl1 109.9(4) . . ?
Cl1A C37A Cl2A 113(2) . . ?
Cl3A C37A Cl1A 117(2) . . ?
Cl3A C37A Cl2A 120(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deuterochloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-Me-DBT_17srv251
_database_code_depnum_ccdc_archive 'CCDC 1846159'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_date             2017-10-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
2,8-bis(1-methyl-10H-phenothiazin-10-yl)dibenzo[b,d]thiophene
_chemical_formula_moiety         'C38 H26 N2 S3'
_chemical_formula_sum            'C38 H26 N2 S3'
_chemical_formula_weight         606.79
_chemical_melting_point          509(1)

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.7234(4)
_cell_length_b                   14.3733(4)
_cell_length_c                   18.1421(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.501(2)
_cell_angle_gamma                90
_cell_volume                     2995.63(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    120
_cell_measurement_theta_max      73.95
_cell_measurement_theta_min      3.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.0749 before and 0.0564 after correction. 
 The Ratio of minimum to maximum transmission is 0.8329. 
 The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapetzoid
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.0260
-1.00 1.00 1.00 0.0110
1.00 1.00 -1.00 0.0220
-1.00 -1.00 1.00 0.0200
1.00 1.00 1.00 0.0720
-2.00 2.00 1.00 0.0280
0.00 1.00 -2.00 0.0590
0.00 -1.00 2.00 0.0720
-1.00 -1.00 -2.00 0.0710

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 10 runs of narrow-frame ω-scans (2 x 40 + 
7 x 340 + 192 scans of 0.5° width and 20s or 40 s exposure), every run 
at different 2θ and/or φ angles.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25201
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.955
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3425
_reflns_number_total             5016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00043(6)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.071
_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)+(0.0210P)²+3.5050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          
;The methylphenothiazine substituent at C(4) is disordered between two 
orientations A and B, with occupancies refined to 0.769(3) and 0.231(3),
respectively. The methylphenothiazine substituent at C(9) has its methyl 
group C(38)H₃ disordered between positions A and B with occupancies 0.6 
and 0.4.,polymorph of 17srv254
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C13A \\sim C18B-C13B
 with sigma of 0.02
 C18A-C17A \\sim C18B-C17B
 with sigma of 0.02
 S2B-C14B \\sim S2A-C14A
 with sigma of 0.02
 S2B-C20B \\sim S2A-C20A
 with sigma of 0.02
 N1B-C19B \\sim N1B-C19A
 with sigma of 0.02
 N1B-C13A \\sim N1B-C13B
 with sigma of 0.02
 N1A-C19A \\sim N1A-C13A \\sim N1B-C19B \\sim N1B-C13B
 with sigma of 0.02
 N1A-C4 \\sim N1B-C4
 with sigma of 0.02
 C37A-C18A \\sim C37B-C18B
 with sigma of 0.02
 C17A-C16A \\sim C17B-C16B
 with sigma of 0.02
 C16B-C15B \\sim C16A-C15A
 with sigma of 0.02
 C15A-C14A \\sim C15B-C14B
 with sigma of 0.02
 C14B-C13B \\sim C14A-C13A
 with sigma of 0.02
 C20B-C19B \\sim C20A-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 S2A, C19A, C20A, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S2B)=Sof(N1B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C37B)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(S2A)=Sof(N1A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Fixed Sof: H30(0.4) H36(0.6) C38A(0.6) H38A(0.6) H38B(0.6) H38C(0.6)
 C38B(0.4) H38D(0.4) H38E(0.4) H38F(0.4)
6.a Riding coordinates:
 C30(H30), C36(H36), C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C38A(H38A,
 H38B,H38C), C38B(H38D,H38E,H38F)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15A(H15A), C16A(H16A),
 C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C15B(H15B),
 C16B(H16B), C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35)
6.c Fitted hexagon refined as free rotating group:
 C19B(C20B,C21B,C22B,C23B,C24B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.93041(8) 0.16248(6) 0.50911(6) 0.0387(3) Uani 1 1 d . . . . .
S2A S 0.52924(12) -0.11726(9) 0.22453(8) 0.0363(4) Uani 0.769(3) 1 d D U P A 1
S2B S 0.4930(4) 0.0033(3) 0.1871(3) 0.0365(13) Uani 0.231(3) 1 d D . P A 2
S3 S 0.69693(9) 0.54207(7) 0.22149(6) 0.0451(3) Uani 1 1 d . . . . .
N1A N 0.4839(6) -0.0146(3) 0.3602(5) 0.0248(16) Uani 0.769(3) 1 d D . P A 1
N1B N 0.485(2) -0.0073(12) 0.348(2) 0.0248(16) Uani 0.231(3) 1 d D . P A 2
N2 N 0.6653(2) 0.49580(17) 0.37536(16) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.8053(3) 0.1004(2) 0.4690(2) 0.0313(8) Uani 1 1 d . . . . .
C2 C 0.7830(3) 0.0056(2) 0.4749(2) 0.0352(9) Uani 1 1 d . . . . .
H2 H 0.839868 -0.033762 0.503979 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6781(3) -0.0307(2) 0.4382(2) 0.0358(9) Uani 1 1 d . . . . .
H3 H 0.663631 -0.095248 0.442656 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5926(3) 0.0247(2) 0.39496(19) 0.0282(8) Uani 1 1 d D . . . .
C5 C 0.6157(3) 0.1193(2) 0.38869(19) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.559320 0.158150 0.358646 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7197(3) 0.1569(2) 0.42565(19) 0.0263(8) Uani 1 1 d . . . . .
C7 C 0.7552(3) 0.2535(2) 0.42685(19) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.6894(3) 0.3290(2) 0.39438(19) 0.0263(8) Uani 1 1 d . . . . .
H8 H 0.613229 0.319437 0.365583 0.032 Uiso 1 1 calc R . . . .
C9 C 0.7352(3) 0.4186(2) 0.40416(19) 0.0272(8) Uani 1 1 d . . . . .
C10 C 0.8485(3) 0.4306(2) 0.4458(2) 0.0321(8) Uani 1 1 d . . . . .
H10 H 0.880600 0.491463 0.452211 0.039 Uiso 1 1 calc R . . . .
C11 C 0.9144(3) 0.3560(2) 0.4779(2) 0.0339(9) Uani 1 1 d . . . . .
H11 H 0.991276 0.365656 0.505557 0.041 Uiso 1 1 calc R . . . .
C12 C 0.8682(3) 0.2665(2) 0.4696(2) 0.0294(8) Uani 1 1 d . . . . .
C13A C 0.4321(4) 0.0281(3) 0.2894(3) 0.0285(11) Uani 0.769(3) 1 d D . P A 1
C14A C 0.4511(4) -0.0118(3) 0.2231(3) 0.0331(12) Uani 0.769(3) 1 d D . P A 1
C15A C 0.4083(4) 0.0318(3) 0.1542(3) 0.0409(13) Uani 0.769(3) 1 d D . P A 1
H15A H 0.421976 0.005895 0.108592 0.049 Uiso 0.769(3) 1 calc R . P A 1
C16A C 0.3458(4) 0.1135(4) 0.1539(3) 0.0434(13) Uani 0.769(3) 1 d D . P A 1
H16A H 0.318949 0.144959 0.107619 0.052 Uiso 0.769(3) 1 calc R . P A 1
C17A C 0.3219(4) 0.1499(3) 0.2192(3) 0.0385(13) Uani 0.769(3) 1 d D . P A 1
H17A H 0.277215 0.205370 0.217190 0.046 Uiso 0.769(3) 1 calc R . P A 1
C18A C 0.3620(4) 0.1069(3) 0.2885(3) 0.0298(11) Uani 0.769(3) 1 d D . P A 1
C19A C 0.4708(3) -0.1129(3) 0.3630(3) 0.0254(10) Uani 0.769(3) 1 d D U P A 1
C20A C 0.4910(3) -0.1686(3) 0.3045(3) 0.0296(11) Uani 0.769(3) 1 d D U P A 1
C21A C 0.481(2) -0.2653(7) 0.3093(7) 0.036(3) Uani 0.769(3) 1 d . U P A 1
H21A H 0.492728 -0.304055 0.268965 0.044 Uiso 0.769(3) 1 calc R . P A 1
C22A C 0.4543(4) -0.3035(3) 0.3732(3) 0.0406(13) Uani 0.769(3) 1 d . U P A 1
H22A H 0.451806 -0.369280 0.377864 0.049 Uiso 0.769(3) 1 calc R . P A 1
C23A C 0.4310(4) -0.2485(3) 0.4309(3) 0.0392(13) Uani 0.769(3) 1 d . U P A 1
H23A H 0.410087 -0.276269 0.473838 0.047 Uiso 0.769(3) 1 calc R . P A 1
C24A C 0.4383(5) -0.1521(5) 0.4256(3) 0.0296(15) Uani 0.769(3) 1 d . U P A 1
H24A H 0.421118 -0.113460 0.464492 0.036 Uiso 0.769(3) 1 calc R . P A 1
C13B C 0.4785(12) -0.0986(10) 0.3133(9) 0.027(3) Uiso 0.231(3) 1 d D . P A 2
C14B C 0.4863(19) -0.1013(11) 0.2386(9) 0.048(7) Uiso 0.231(3) 1 d D . P A 2
C15B C 0.4931(13) -0.1862(10) 0.2006(9) 0.038(4) Uiso 0.231(3) 1 d D . P A 2
H15B H 0.501632 -0.187464 0.149615 0.046 Uiso 0.231(3) 1 calc R . P A 2
C16B C 0.4869(13) -0.2669(10) 0.2401(9) 0.036(4) Uiso 0.231(3) 1 d D . P A 2
H16B H 0.491009 -0.325655 0.216719 0.043 Uiso 0.231(3) 1 calc R . P A 2
C17B C 0.475(8) -0.262(2) 0.314(2) 0.038(14) Uiso 0.231(3) 1 d D . P A 2
H17B H 0.472813 -0.318365 0.340783 0.045 Uiso 0.231(3) 1 calc R . P A 2
C18B C 0.4649(15) -0.1779(12) 0.3521(9) 0.040(4) Uiso 0.231(3) 1 d D . P A 2
C19B C 0.4022(10) 0.0579(7) 0.3058(6) 0.022(4) Uiso 0.231(3) 1 d D . P A 2
C20B C 0.4076(9) 0.0752(7) 0.2312(6) 0.038(4) Uiso 0.231(3) 1 d DG . P A 2
C21B C 0.3479(10) 0.1503(8) 0.1936(5) 0.028(6) Uiso 0.231(3) 1 d G . P A 2
H21B H 0.351593 0.162127 0.142586 0.033 Uiso 0.231(3) 1 calc R . P A 2
C22B C 0.2826(9) 0.2082(7) 0.2306(6) 0.040(4) Uiso 0.231(3) 1 d G . P A 2
H22B H 0.241745 0.259507 0.204890 0.048 Uiso 0.231(3) 1 calc R . P A 2
C23B C 0.2771(10) 0.1909(7) 0.3052(6) 0.046(4) Uiso 0.231(3) 1 d G . P A 2
H23B H 0.232547 0.230395 0.330474 0.056 Uiso 0.231(3) 1 calc R . P A 2
C24B C 0.3369(12) 0.1157(9) 0.3428(5) 0.047(8) Uiso 0.231(3) 1 d G . P A 2
H24B H 0.333197 0.103904 0.393754 0.056 Uiso 0.231(3) 1 calc R . P A 2
C25 C 0.7184(3) 0.5846(2) 0.3708(2) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.7389(3) 0.6141(2) 0.3017(2) 0.0351(9) Uani 1 1 d . . . . .
C27 C 0.7893(3) 0.7010(3) 0.2950(3) 0.0475(11) Uani 1 1 d . . . . .
H27 H 0.804177 0.721506 0.248041 0.057 Uiso 1 1 calc R . . . .
C28 C 0.8171(3) 0.7567(3) 0.3586(3) 0.0511(12) Uani 1 1 d . . . . .
H28 H 0.851854 0.815809 0.355039 0.061 Uiso 1 1 calc R . . . .
C29 C 0.7951(3) 0.7279(2) 0.4259(2) 0.0431(10) Uani 1 1 d . . . . .
H29 H 0.815750 0.767076 0.468672 0.052 Uiso 1 1 calc R . . . .
C30 C 0.7433(3) 0.6424(2) 0.4334(2) 0.0395(9) Uani 1 1 d . . . . .
H30 H 0.725417 0.623957 0.480099 0.047 Uiso 0.4 1 d R . P B 2
C31 C 0.5630(3) 0.4796(2) 0.3174(2) 0.0299(8) Uani 1 1 d . . . . .
C32 C 0.5686(3) 0.4959(2) 0.2431(2) 0.0335(9) Uani 1 1 d . . . . .
C33 C 0.4727(4) 0.4776(3) 0.1865(2) 0.0491(11) Uani 1 1 d . . . . .
H33 H 0.476232 0.489301 0.135460 0.059 Uiso 1 1 calc R . . . .
C34 C 0.3731(4) 0.4427(3) 0.2043(3) 0.0580(13) Uani 1 1 d . . . . .
H34 H 0.308870 0.427563 0.165295 0.070 Uiso 1 1 calc R . . . .
C35 C 0.3651(3) 0.4292(3) 0.2781(3) 0.0552(12) Uani 1 1 d . . . . .
H35 H 0.294487 0.406991 0.289773 0.066 Uiso 1 1 calc R . . . .
C36 C 0.4592(3) 0.4478(2) 0.3356(2) 0.0428(10) Uani 1 1 d . . . . .
H36 H 0.453277 0.438958 0.386566 0.051 Uiso 0.6 1 d R . P C 1
C37A C 0.3285(4) 0.1449(4) 0.3580(3) 0.0373(14) Uani 0.769(3) 1 d D . P A 1
H37A H 0.342252 0.097621 0.397744 0.056 Uiso 0.769(3) 1 d R . P A 1
H37B H 0.245802 0.161741 0.346974 0.056 Uiso 0.769(3) 1 d R . P A 1
H37C H 0.375342 0.200191 0.374844 0.056 Uiso 0.769(3) 1 d R . P A 1
C37B C 0.446(2) -0.1825(19) 0.4309(12) 0.036(8) Uiso 0.231(3) 1 d D . P A 2
H37D H 0.438811 -0.247643 0.445451 0.054 Uiso 0.231(3) 1 d R . P A 2
H37E H 0.511611 -0.153583 0.464971 0.054 Uiso 0.231(3) 1 d R . P A 2
H37F H 0.373981 -0.149173 0.434071 0.054 Uiso 0.231(3) 1 d R . P A 2
C38A C 0.7167(6) 0.6176(5) 0.5074(4) 0.057(2) Uani 0.6 1 d . . P D 1
H38A H 0.787112 0.599258 0.540930 0.086 Uiso 0.6 1 d R . P D 1
H38B H 0.662332 0.566908 0.501080 0.086 Uiso 0.6 1 d R . P D 1
H38C H 0.683512 0.670258 0.527980 0.086 Uiso 0.6 1 d R . P D 1
C38B C 0.4436(9) 0.4335(6) 0.4102(6) 0.051(3) Uani 0.4 1 d . . P E 2
H38D H 0.515894 0.449000 0.445414 0.076 Uiso 0.4 1 d R . P E 2
H38E H 0.380494 0.473290 0.420164 0.076 Uiso 0.4 1 d R . P E 2
H38F H 0.423924 0.368120 0.416724 0.076 Uiso 0.4 1 d R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.747(3) . ?
S1 C12 1.753(3) . ?
S2A C14A 1.768(5) . ?
S2A C20A 1.763(5) . ?
S2B C14B 1.780(14) . ?
S2B C20B 1.740(8) . ?
S3 C26 1.773(4) . ?
S3 C32 1.759(4) . ?
N1A C4 1.422(6) . ?
N1A C13A 1.443(8) . ?
N1A C19A 1.423(6) . ?
N1B C4 1.446(15) . ?
N1B C13B 1.450(15) . ?
N1B C19B 1.455(14) . ?
N2 C9 1.416(4) . ?
N2 C25 1.430(4) . ?
N2 C31 1.448(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.393(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.379(4) . ?
C6 C7 1.448(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.392(4) . ?
C13A C14A 1.390(7) . ?
C13A C18A 1.397(6) . ?
C14A C15A 1.399(7) . ?
C15A C16A 1.383(7) . ?
C16A C17A 1.376(7) . ?
C17A C18A 1.396(7) . ?
C18A C37A 1.497(7) . ?
C19A C20A 1.387(6) . ?
C19A C24A 1.388(7) . ?
C20A C21A 1.400(11) . ?
C21A C22A 1.375(12) . ?
C22A C23A 1.381(6) . ?
C23A C24A 1.394(8) . ?
C13B C14B 1.377(16) . ?
C13B C18B 1.366(16) . ?
C14B C15B 1.412(16) . ?
C15B C16B 1.373(15) . ?
C16B C17B 1.38(2) . ?
C17B C18B 1.41(2) . ?
C18B C37B 1.492(18) . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C25 C26 1.390(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.397(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.362(5) . ?
C29 C30 1.389(5) . ?
C30 C38A 1.480(7) . ?
C31 C32 1.382(5) . ?
C31 C36 1.400(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.367(6) . ?
C34 C35 1.375(6) . ?
C35 C36 1.384(6) . ?
C36 C38B 1.417(10) . ?

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 C12 91.07(16) . . ?
C20A S2A C14A 98.9(2) . . ?
C20B S2B C14B 99.8(8) . . ?
C32 S3 C26 98.47(17) . . ?
C4 N1A C13A 114.0(6) . . ?
C4 N1A C19A 118.2(4) . . ?
C19A N1A C13A 115.1(5) . . ?
C4 N1B C13B 120.7(15) . . ?
C4 N1B C19B 121.2(14) . . ?
C13B N1B C19B 112.4(14) . . ?
C9 N2 C25 119.6(3) . . ?
C9 N2 C31 118.5(3) . . ?
C25 N2 C31 114.1(3) . . ?
C2 C1 S1 128.4(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 S1 112.6(2) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 121.9(3) . . ?
C3 C4 N1A 120.2(3) . . ?
C3 C4 N1B 126.4(7) . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 N1A 121.5(3) . . ?
C5 C4 N1B 115.0(9) . . ?
C6 C5 C4 120.6(3) . . ?
C1 C6 C7 112.0(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 127.4(3) . . ?
C8 C7 C6 127.4(3) . . ?
C8 C7 C12 120.8(3) . . ?
C12 C7 C6 111.8(3) . . ?
C7 C8 C9 120.0(3) . . ?
C8 C9 N2 119.8(3) . . ?
C8 C9 C10 118.8(3) . . ?
C10 C9 N2 121.3(3) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 119.9(3) . . ?
C7 C12 S1 112.5(2) . . ?
C11 C12 S1 128.5(3) . . ?
C11 C12 C7 119.0(3) . . ?
C14A C13A N1A 118.9(5) . . ?
C14A C13A C18A 121.3(4) . . ?
C18A C13A N1A 119.8(5) . . ?
C13A C14A S2A 120.8(4) . . ?
C13A C14A C15A 119.8(4) . . ?
C15A C14A S2A 119.3(4) . . ?
C16A C15A C14A 118.7(5) . . ?
C17A C16A C15A 121.2(5) . . ?
C16A C17A C18A 121.1(5) . . ?
C13A C18A C37A 122.6(4) . . ?
C17A C18A C13A 117.5(4) . . ?
C17A C18A C37A 119.9(4) . . ?
C20A C19A N1A 120.6(6) . . ?
C20A C19A C24A 120.6(5) . . ?
C24A C19A N1A 118.7(6) . . ?
C19A C20A S2A 119.9(3) . . ?
C19A C20A C21A 119.8(6) . . ?
C21A C20A S2A 120.3(5) . . ?
C22A C21A C20A 119.0(7) . . ?
C21A C22A C23A 121.6(5) . . ?
C22A C23A C24A 119.5(5) . . ?
C19A C24A C23A 119.4(5) . . ?
C14B C13B N1B 116(2) . . ?
C18B C13B N1B 122(2) . . ?
C18B C13B C14B 121.4(15) . . ?
C13B C14B S2B 120.8(12) . . ?
C13B C14B C15B 121.7(14) . . ?
C15B C14B S2B 117.5(12) . . ?
C16B C15B C14B 117.5(14) . . ?
C15B C16B C17B 119(2) . . ?
C16B C17B C18B 124(3) . . ?
C13B C18B C17B 116(2) . . ?
C13B C18B C37B 125.9(19) . . ?
C17B C18B C37B 118.4(19) . . ?
C20B C19B N1B 118.1(19) . . ?
C20B C19B C24B 120.0 . . ?
C24B C19B N1B 120.5(18) . . ?
C19B C20B S2B 118.9(7) . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B S2B 121.1(7) . . ?
C22B C21B C20B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C26 C25 N2 118.7(3) . . ?
C26 C25 C30 120.6(3) . . ?
C30 C25 N2 120.6(3) . . ?
C25 C26 S3 119.5(3) . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 S3 120.3(3) . . ?
C28 C27 C26 118.5(4) . . ?
C29 C28 C27 121.0(4) . . ?
C28 C29 C30 121.4(4) . . ?
C25 C30 C38A 123.2(4) . . ?
C29 C30 C25 118.2(4) . . ?
C29 C30 C38A 118.5(4) . . ?
C32 C31 N2 119.2(3) . . ?
C32 C31 C36 119.9(3) . . ?
C36 C31 N2 121.0(3) . . ?
C31 C32 S3 119.4(3) . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 S3 120.6(3) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 120.6(4) . . ?
C34 C35 C36 120.5(4) . . ?
C31 C36 C38B 123.8(5) . . ?
C35 C36 C31 119.0(4) . . ?
C35 C36 C38B 117.2(5) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-iPr-DBT_17srv247
_database_code_depnum_ccdc_archive 'CCDC 1846161'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_date             2017-09-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 S3'
_chemical_formula_sum            'C42 H34 N2 S3'
_chemical_formula_weight         662.89
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5841(7)
_cell_length_b                   14.4337(4)
_cell_length_c                   8.0484(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3137(14)
_cell_angle_gamma                90
_cell_volume                     3204.35(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    120
_cell_measurement_theta_max      74.19
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0718 before and 0.0437 after correction. The Ratio of 
minimum to maximum transmission is 0.6661. The λ/2 correction factor
is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1260
1.00 0.00 -1.00 0.1000
0.00 1.00 0.00 0.0150
0.00 -1.00 0.00 0.0120
-1.00 0.00 0.00 0.0160
1.00 0.00 0.00 0.0020

_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.037
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 7 runs totalling 2027 narrow-frame 
ω-scans (scan width 0.5°, 30s of 60s exposure), every run at different 
φ and/or 2θ angle.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10536
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         74.196
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2408
_reflns_number_total             2995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2015a)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.009
_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)+(0.0400P)²+3.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          
;
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Uiso(H20a)=Uiso(H20b)=Uiso(H20c)=FVAR(1)
 Uiso(H21a)=Uiso(H21b)=Uiso(H21c)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.35305(5) 0.250000 0.01943(16) Uani 1 2 d S T P . .
S2 S 0.70468(2) 0.65922(4) 0.14579(6) 0.02358(14) Uani 1 1 d . . . . .
N1 N 0.63275(5) 0.66444(11) 0.42148(19) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.54065(6) 0.43811(13) 0.3185(2) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.58512(6) 0.42327(14) 0.3960(2) 0.0193(4) Uani 1 1 d . . . . .
H2 H 0.595179 0.362236 0.423771 0.023 Uiso 1 1 calc R . . . .
C3 C 0.61449(6) 0.49792(14) 0.4321(2) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.644677 0.488021 0.486624 0.023 Uiso 1 1 calc R . . . .
C4 C 0.60044(6) 0.58855(13) 0.3893(2) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.55479(6) 0.60349(14) 0.3190(2) 0.0166(4) Uani 1 1 d . . . . .
H5 H 0.544456 0.664680 0.293574 0.020 Uiso 1 1 calc R . . . .
C6 C 0.52431(6) 0.52854(13) 0.2862(2) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.63036(7) 0.74332(14) 0.3129(2) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.66115(6) 0.74764(14) 0.1760(2) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.65901(7) 0.82154(15) 0.0663(2) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.679857 0.823862 -0.027161 0.029 Uiso 1 1 calc R . . . .
C10 C 0.62605(7) 0.89185(15) 0.0950(2) 0.0259(5) Uani 1 1 d . . . . .
H10 H 0.623538 0.941808 0.018603 0.031 Uiso 1 1 calc R . . . .
C11 C 0.59651(7) 0.89023(14) 0.2347(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.574606 0.939883 0.253551 0.026 Uiso 1 1 calc R . . . .
C12 C 0.59855(6) 0.81649(14) 0.3482(2) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.68145(6) 0.64215(13) 0.4739(2) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.71817(7) 0.63580(14) 0.3568(2) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.76503(7) 0.61238(15) 0.4051(2) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.790098 0.608863 0.324887 0.029 Uiso 1 1 calc R . . . .
C16 C 0.77506(7) 0.59413(15) 0.5712(3) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.806810 0.576169 0.604313 0.030 Uiso 1 1 calc R . . . .
C17 C 0.73866(7) 0.60213(15) 0.6891(3) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.745676 0.590585 0.802902 0.029 Uiso 1 1 calc R . . . .
C18 C 0.69217(7) 0.62690(14) 0.6408(2) 0.0211(4) Uani 1 1 d . . . . .
H18 H 0.667522 0.633517 0.721893 0.025 Uiso 1 1 calc R . . . .
C19 C 0.56878(7) 0.81434(14) 0.5059(2) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.556855 0.749458 0.520669 0.026 Uiso 1 1 calc R . . . .
C20 C 0.52430(8) 0.87774(18) 0.5003(3) 0.0374(6) Uani 1 1 d . . . . .
H20A H 0.534834 0.942442 0.492785 0.049(4) Uiso 1 1 calc GR . . . .
H20B H 0.505237 0.869114 0.601567 0.049(4) Uiso 1 1 calc GR . . . .
H20C H 0.504345 0.862254 0.403116 0.049(4) Uiso 1 1 calc GR . . . .
C21 C 0.60036(7) 0.83791(16) 0.6574(3) 0.0273(5) Uani 1 1 d . . . . .
H21A H 0.627882 0.795075 0.663002 0.037(4) Uiso 1 1 calc GR . . . .
H21B H 0.581017 0.832150 0.758652 0.037(4) Uiso 1 1 calc GR . . . .
H21C H 0.612351 0.901562 0.647398 0.037(4) Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.7497(19) . ?
S1 C1 1.7497(19) 2_655 ?
S2 C8 1.770(2) . ?
S2 C14 1.7693(19) . ?
N1 C4 1.435(2) . ?
N1 C7 1.436(2) . ?
N1 C13 1.442(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.405(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(3) . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C6 1.459(3) 2_655 ?
C7 C8 1.396(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(3) . ?
C12 C19 1.516(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.531(3) . ?
C19 C21 1.533(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 C1 90.88(13) . 2_655 ?
C14 S2 C8 98.35(9) . . ?
C4 N1 C7 117.96(15) . . ?
C4 N1 C13 117.33(15) . . ?
C7 N1 C13 113.23(14) . . ?
C2 C1 S1 126.57(15) . . ?
C2 C1 C6 120.51(17) . . ?
C6 C1 S1 112.91(13) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.38(18) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.97(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 N1 119.72(16) . . ?
C5 C4 N1 120.92(17) . . ?
C5 C4 C3 119.35(17) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.94(17) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C6 111.54(10) . 2_655 ?
C5 C6 C1 119.56(16) . . ?
C5 C6 C6 128.86(11) . 2_655 ?
C8 C7 N1 119.31(18) . . ?
C8 C7 C12 120.65(18) . . ?
C12 C7 N1 120.01(16) . . ?
C7 C8 S2 119.47(15) . . ?
C9 C8 S2 119.62(15) . . ?
C9 C8 C7 120.88(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.97(18) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.72(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.10(19) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.53(17) . . ?
C7 C12 C19 119.75(17) . . ?
C11 C12 C19 122.71(18) . . ?
C14 C13 N1 119.84(17) . . ?
C14 C13 C18 119.47(17) . . ?
C18 C13 N1 120.69(16) . . ?
C13 C14 S2 119.20(15) . . ?
C15 C14 S2 120.35(15) . . ?
C15 C14 C13 120.44(18) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.70(18) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.02(18) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.08(18) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.23(18) . . ?
C17 C18 H18 119.9 . . ?
C12 C19 H19 107.4 . . ?
C12 C19 C20 113.65(17) . . ?
C12 C19 C21 110.72(15) . . ?
C20 C19 H19 107.4 . . ?
C20 C19 C21 110.02(17) . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-DBT_17srv187
_database_code_depnum_ccdc_archive 'CCDC 1846157'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'2,8-Bis(phenothiazin-10-yl)dibenzo[b,d]thiophene, deuterochloroform hemisolvate'
_chemical_formula_moiety         'C36 H22 N2 S3, 0.5(C D Cl3)'
_chemical_formula_sum            'C36.50 H22 Cl1.5 D0.5 N2 S3'
_chemical_formula_weight         638.92
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6239(3)
_cell_length_b                   13.7187(5)
_cell_length_c                   14.3075(6)
_cell_angle_alpha                66.090(2)
_cell_angle_beta                 74.501(3)
_cell_angle_gamma                73.864(3)
_cell_volume                     1463.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    120
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
 wR2(int) was 0.0780 before and 0.0611 after correction. The Ratio of 
 minimum to maximum transmission is 0.8770. The λ/2 correction factor 
 is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             658
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.0140
0.00 0.00 1.00 0.0110
0.00 0.00 -1.00 0.0180
0.00 -1.00 0.00 0.0490
0.00 1.00 0.00 0.0180
1.00 0.00 -1.00 0.0130
-2.00 -2.00 -1.00 0.0470

_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.037
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 2 runs of 40 and 10 runs of 340 each of 
narrow-frame ω-scans (scan width 0.5°, 10/20/30s exposure), every run 
at a different φ angle. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17147
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.612
_diffrn_reflns_theta_max         66.612
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3101
_reflns_number_total             4996
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+1.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1661
_refine_special_details          
;
 The CDCl₃ molecule is disordered between two positions related 
by an inversion centre, the C and D atoms are further disordered 
between two independent positions with occupancies of 0.25. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl3-C37 \\sim Cl2-C37 \\sim Cl1-C37
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl2, Cl1, Cl3, C37, D37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) Cl3(0.5) C37(0.25) D37(0.25) C38(0.25) D38(0.25)
5.a Riding coordinates:
 C37(D37)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cl2 Cl 0.6411(4) 0.6661(3) 0.8839(2) 0.0730(9) Uani 0.5 1 d D U P . .
Cl1 Cl 0.3323(9) 0.6056(7) 0.9939(6) 0.122(3) Uani 0.5 1 d D U P A -1
Cl3 Cl 0.6217(10) 0.4418(6) 0.9703(6) 0.100(2) Uani 0.5 1 d D U P A -1
C37 C 0.5451(15) 0.5656(10) 0.9794(16) 0.068(6) Uiso 0.25 1 d D U P A -1
D37 D 0.575195 0.560952 1.042701 0.081 Uiso 0.25 1 d R U P A -1
C38 C 0.5128(15) 0.5758(10) 0.9200(16) 0.068(7) Uiso 0.25 1 d D U P A -1
D38 D 0.482754 0.580689 0.856618 0.081 Uiso 0.25 1 d R U P A -1
S1 S 0.83234(13) 0.62991(8) 0.36810(8) 0.0351(3) Uani 1 1 d . . . . .
S2 S 0.96012(17) 0.89077(12) 0.81330(10) 0.0572(4) Uani 1 1 d . . . . .
S3 S 0.35514(15) 0.18095(9) 0.94707(9) 0.0479(4) Uani 1 1 d . . . . .
N1 N 0.9290(4) 0.8451(3) 0.6290(3) 0.0361(9) Uani 1 1 d . . . . .
N2 N 0.5492(4) 0.3419(3) 0.7810(3) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.8641(5) 0.7035(3) 0.4338(3) 0.0298(9) Uani 1 1 d . . . . .
C2 C 0.9186(5) 0.8025(3) 0.3885(3) 0.0376(11) Uani 1 1 d . . . . .
H2 H 0.943057 0.836387 0.315176 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9358(5) 0.8495(3) 0.4529(3) 0.0389(11) Uani 1 1 d . . . . .
H3 H 0.969698 0.917552 0.423227 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9044(5) 0.7991(3) 0.5613(3) 0.0335(10) Uani 1 1 d . . . . .
C5 C 0.8509(5) 0.7016(3) 0.6053(3) 0.0320(10) Uani 1 1 d . . . . .
H5 H 0.829895 0.666961 0.678700 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8277(5) 0.6543(3) 0.5418(3) 0.0284(9) Uani 1 1 d . . . . .
C7 C 0.7648(5) 0.5555(3) 0.5722(3) 0.0282(9) Uani 1 1 d . . . . .
C8 C 0.6991(5) 0.4909(3) 0.6714(3) 0.0321(10) Uani 1 1 d . . . . .
H8 H 0.698717 0.506090 0.730637 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6344(5) 0.4042(3) 0.6822(3) 0.0316(10) Uani 1 1 d . . . . .
C10 C 0.6430(5) 0.3779(3) 0.5965(3) 0.0323(10) Uani 1 1 d . . . . .
H10 H 0.603573 0.315859 0.605869 0.039 Uiso 1 1 calc R . . . .
C11 C 0.7083(5) 0.4409(3) 0.4977(3) 0.0345(10) Uani 1 1 d . . . . .
H11 H 0.714726 0.422572 0.439329 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7642(5) 0.5316(3) 0.4861(3) 0.0300(10) Uani 1 1 d . . . . .
C13 C 1.0915(5) 0.8310(3) 0.6426(3) 0.0367(11) Uani 1 1 d . . . . .
C14 C 1.1224(6) 0.8518(4) 0.7228(4) 0.0430(12) Uani 1 1 d . . . . .
C15 C 1.2805(6) 0.8333(4) 0.7377(4) 0.0562(14) Uani 1 1 d . . . . .
H15 H 1.300360 0.850966 0.790681 0.067 Uiso 1 1 calc R . . . .
C16 C 1.4109(6) 0.7895(4) 0.6769(5) 0.0564(14) Uani 1 1 d . . . . .
H16 H 1.519276 0.774212 0.689743 0.068 Uiso 1 1 calc R . . . .
C17 C 1.3829(6) 0.7685(4) 0.5994(4) 0.0526(14) Uani 1 1 d . . . . .
H17 H 1.472531 0.738376 0.557530 0.063 Uiso 1 1 calc R . . . .
C18 C 1.2254(6) 0.7903(3) 0.5793(4) 0.0436(12) Uani 1 1 d . . . . .
H18 H 1.208556 0.777471 0.522628 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8009(5) 0.9243(3) 0.6567(3) 0.0361(11) Uani 1 1 d . . . . .
C20 C 0.8063(6) 0.9560(3) 0.7372(3) 0.0397(11) Uani 1 1 d . . . . .
C21 C 0.6822(6) 1.0360(4) 0.7622(4) 0.0455(12) Uani 1 1 d . . . . .
H21 H 0.690447 1.060862 0.813400 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5469(6) 1.0797(4) 0.7132(4) 0.0478(13) Uani 1 1 d . . . . .
H22 H 0.460892 1.132557 0.732193 0.057 Uiso 1 1 calc R . . . .
C23 C 0.5384(6) 1.0458(4) 0.6370(4) 0.0481(12) Uani 1 1 d . . . . .
H23 H 0.444945 1.074164 0.604113 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6665(6) 0.9697(4) 0.6075(4) 0.0431(12) Uani 1 1 d . . . . .
H24 H 0.660971 0.948927 0.552846 0.052 Uiso 1 1 calc R . . . .
C25 C 0.6412(6) 0.2596(3) 0.8539(3) 0.0351(10) Uani 1 1 d . . . . .
C26 C 0.5609(6) 0.1828(3) 0.9402(3) 0.0396(11) Uani 1 1 d . . . . .
C27 C 0.6474(6) 0.1044(4) 1.0148(3) 0.0470(13) Uani 1 1 d . . . . .
H27 H 0.591903 0.055602 1.074429 0.056 Uiso 1 1 calc R . . . .
C28 C 0.8131(7) 0.0964(4) 1.0037(4) 0.0530(14) Uani 1 1 d . . . . .
H28 H 0.872194 0.040954 1.054582 0.064 Uiso 1 1 calc R . . . .
C29 C 0.8947(6) 0.1693(4) 0.9181(4) 0.0485(13) Uani 1 1 d . . . . .
H29 H 1.009574 0.163274 0.910168 0.058 Uiso 1 1 calc R . . . .
C30 C 0.8086(6) 0.2506(3) 0.8445(3) 0.0405(11) Uani 1 1 d . . . . .
H30 H 0.864566 0.301043 0.786857 0.049 Uiso 1 1 calc R . . . .
C31 C 0.3839(5) 0.3884(3) 0.8137(3) 0.0345(10) Uani 1 1 d . . . . .
C32 C 0.2823(5) 0.3223(3) 0.8929(3) 0.0384(11) Uani 1 1 d . . . . .
C33 C 0.1221(6) 0.3654(4) 0.9277(4) 0.0482(13) Uani 1 1 d . . . . .
H33 H 0.055874 0.320103 0.983524 0.058 Uiso 1 1 calc R . . . .
C34 C 0.0589(6) 0.4742(4) 0.8811(4) 0.0554(14) Uani 1 1 d . . . . .
H34 H -0.052011 0.503394 0.903048 0.066 Uiso 1 1 calc R . . . .
C35 C 0.1574(6) 0.5403(4) 0.8028(3) 0.0460(12) Uani 1 1 d . . . . .
H35 H 0.114902 0.615445 0.771041 0.055 Uiso 1 1 calc R . . . .
C36 C 0.3189(5) 0.4969(4) 0.7702(3) 0.0386(11) Uani 1 1 d . . . . .
H36 H 0.386097 0.543372 0.716475 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl2 C37 1.720(13) . ?
Cl2 C38 1.721(13) . ?
Cl1 C37 1.743(13) . ?
Cl1 C38 1.681(13) . ?
Cl3 C37 1.688(13) . ?
Cl3 C38 1.763(13) . ?
S1 C1 1.744(4) . ?
S1 C12 1.755(4) . ?
S2 C14 1.760(5) . ?
S2 C20 1.752(5) . ?
S3 C26 1.758(5) . ?
S3 C32 1.766(4) . ?
N1 C4 1.436(5) . ?
N1 C13 1.415(5) . ?
N1 C19 1.415(5) . ?
N2 C9 1.444(5) . ?
N2 C25 1.408(5) . ?
N2 C31 1.427(5) . ?
C1 C2 1.402(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.375(6) . ?
C3 C4 1.403(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.391(6) . ?
C6 C7 1.458(5) . ?
C7 C8 1.397(5) . ?
C7 C12 1.398(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.390(6) . ?
C10 C11 1.384(5) . ?
C11 C12 1.390(6) . ?
C13 C14 1.394(7) . ?
C13 C18 1.399(6) . ?
C14 C15 1.374(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.346(7) . ?
C17 C18 1.390(7) . ?
C19 C20 1.401(6) . ?
C19 C24 1.381(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.386(7) . ?
C22 C23 1.372(7) . ?
C23 C24 1.398(6) . ?
C25 C26 1.417(6) . ?
C25 C30 1.389(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.373(7) . ?
C28 C29 1.390(7) . ?
C29 C30 1.382(6) . ?
C31 C32 1.397(6) . ?
C31 C36 1.374(6) . ?
C32 C33 1.387(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.376(6) . ?
C35 C36 1.389(6) . ?

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 Cl2 C38 30.7(10) . . ?
C38 Cl1 C37 30.8(10) . . ?
C37 Cl3 C38 30.5(10) . . ?
Cl2 C37 Cl1 111.4(8) . . ?
Cl3 C37 Cl2 113.5(9) . . ?
Cl3 C37 Cl1 115.7(10) . . ?
Cl2 C38 Cl3 109.7(8) . . ?
Cl1 C38 Cl2 114.5(9) . . ?
Cl1 C38 Cl3 115.0(10) . . ?
C1 S1 C12 90.92(19) . . ?
C20 S2 C14 100.5(2) . . ?
C26 S3 C32 98.8(2) . . ?
C13 N1 C4 117.7(3) . . ?
C13 N1 C19 121.8(4) . . ?
C19 N1 C4 118.5(4) . . ?
C25 N2 C9 119.0(3) . . ?
C25 N2 C31 120.4(3) . . ?
C31 N2 C9 117.3(3) . . ?
C2 C1 S1 126.4(3) . . ?
C6 C1 S1 113.1(3) . . ?
C6 C1 C2 120.6(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 C4 121.5(4) . . ?
C3 C4 N1 121.9(4) . . ?
C5 C4 N1 118.3(4) . . ?
C5 C4 C3 119.7(4) . . ?
C4 C5 C6 119.7(4) . . ?
C1 C6 C7 111.6(4) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 128.4(4) . . ?
C8 C7 C6 128.4(4) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C6 111.9(3) . . ?
C9 C8 C7 118.9(4) . . ?
C8 C9 N2 121.4(4) . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 N2 117.8(4) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C12 118.4(4) . . ?
C7 C12 S1 112.5(3) . . ?
C11 C12 S1 126.2(3) . . ?
C11 C12 C7 121.3(4) . . ?
C14 C13 N1 120.9(4) . . ?
C14 C13 C18 118.0(4) . . ?
C18 C13 N1 121.0(4) . . ?
C13 C14 S2 120.8(4) . . ?
C15 C14 S2 118.7(4) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 121.0(5) . . ?
C17 C16 C15 119.4(5) . . ?
C16 C17 C18 121.2(5) . . ?
C17 C18 C13 120.1(5) . . ?
C20 C19 N1 120.3(4) . . ?
C24 C19 N1 121.2(4) . . ?
C24 C19 C20 118.5(4) . . ?
C19 C20 S2 121.2(3) . . ?
C21 C20 S2 118.7(4) . . ?
C21 C20 C19 120.0(5) . . ?
C22 C21 C20 120.8(5) . . ?
C23 C22 C21 119.3(4) . . ?
C22 C23 C24 120.4(5) . . ?
C19 C24 C23 120.9(5) . . ?
N2 C25 C26 119.2(4) . . ?
C30 C25 N2 122.4(4) . . ?
C30 C25 C26 118.4(4) . . ?
C25 C26 S3 119.9(4) . . ?
C27 C26 S3 119.9(3) . . ?
C27 C26 C25 120.0(4) . . ?
C28 C27 C26 120.5(4) . . ?
C27 C28 C29 120.2(5) . . ?
C30 C29 C28 119.9(5) . . ?
C29 C30 C25 120.8(4) . . ?
C32 C31 N2 119.5(4) . . ?
C36 C31 N2 122.6(4) . . ?
C36 C31 C32 117.9(4) . . ?
C31 C32 S3 120.0(3) . . ?
C33 C32 S3 119.0(3) . . ?
C33 C32 C31 120.9(4) . . ?
C34 C33 C32 120.0(4) . . ?
C35 C34 C33 119.7(5) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 121.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deuterochloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-Me-DBT_17srv254
_database_code_depnum_ccdc_archive 'CCDC 1846160'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N2 S3'
_chemical_formula_sum            'C38 H26 N2 S3'
_chemical_formula_weight         606.79
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9477(4)
_cell_length_b                   11.9549(7)
_cell_length_c                   15.9521(9)
_cell_angle_alpha                91.458(2)
_cell_angle_beta                 95.161(2)
_cell_angle_gamma                92.542(2)
_cell_volume                     1507.38(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.0882 before and 0.0437 after correction. 
 The Ratio of minimum to maximum transmission is 0.9552. 
 The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             632
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 0.00 0.1300
0.00 -1.00 0.00 0.1120
-1.00 0.00 2.00 0.1210
1.00 0.00 -2.00 0.0890
-1.00 -1.00 2.00 0.1110
1.00 2.00 2.00 0.1470
1.00 0.00 2.00 0.2060
-1.00 -1.00 -2.00 0.2240
-1.00 3.00 -1.00 0.1460
0.00 -3.00 1.00 0.1070
0.00 1.00 -3.00 0.1680
0.00 3.00 -2.00 0.1520
-1.00 0.00 1.00 0.1340

_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.242
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6612
_reflns_number_total             8786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.012
_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)+(0.0480P)²+0.8910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          
;
 Phenothiazine substituent at C(9) is disordered between two orientations 
with occupancies 0.67 (A) and 0.33 (B). For the minor orientation, the methyl 
group is further disordered between positions C(38B)H₃ and C(38C)H₃ with 
occupancies 0.25 and 0.08.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C25A, C25B}
3. Restrained distances
 N2B-C9 \\sim N2A-C9
 with sigma of 0.02
 N2B-C25A \\sim N2A-C25A
 with sigma of 0.02
 N2B-C31B \\sim N2A-C31A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N2B) = Uanis(N2A)
Uanis(C25A) = Uanis(C25B)
Uanis(C35B) = Uanis(C35A)
Uanis(C34B) = Uanis(C34A)
Uanis(C33B) = Uanis(C33A)
Uanis(C36A) = Uanis(C36B)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{S2, N1, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C37} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S3A, N2A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A,
C36A, C38A}
{S2, N1, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C37} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S3B, N2B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B,
C36B, C38B}
7. Others
 Fixed Sof: S3A(0.67) N2A(0.67) C25A(0.67) C26A(0.67) C27A(0.67) H27A(0.67)
 C28A(0.67) H28A(0.67) C29A(0.67) H29A(0.67) C30A(0.67) C31A(0.67) C32A(0.67)
 C33A(0.67) H33A(0.67) C34A(0.67) H34A(0.67) C35A(0.67) H35A(0.67) C36A(0.67)
 H36A(0.67) C38A(0.67) H38A(0.67) H38B(0.67) H38C(0.67) S3B(0.33) N2B(0.33)
 C25B(0.33) C26B(0.33) C27B(0.33) H27B(0.33) C28B(0.33) H28B(0.33) C29B(0.33)
 H29B(0.33) C30B(0.33) C31B(0.33) C32B(0.33) C33B(0.33) H33B(0.33) C34B(0.33)
 H34B(0.33) C35B(0.33) H35B(0.33) C36B(0.33) H36B(0.33) C38B(0.25) H38D(0.25)
 H38E(0.25) H38F(0.25) C38C(0.08) H38G(0.08) H38H(0.08) H38I(0.08)
8.a Riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27A(H27A), C28A(H28A),
 C29A(H29A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C27B(H27B),
 C28B(H28B), C29B(H29B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B),
 C38C(H38G,H38H,H38I)
8.b Rotating group:
 C37(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.67988(5) 0.59245(3) 0.47865(3) 0.02344(10) Uani 1 1 d . U . . .
S2 S 0.64712(5) -0.02985(4) 0.36463(3) 0.02680(10) Uani 1 1 d D U . . .
N1 N 0.82912(16) 0.16867(11) 0.30066(9) 0.0218(3) Uani 1 1 d D U . . .
C1 C 0.73396(19) 0.46399(13) 0.43551(10) 0.0209(3) Uani 1 1 d . U . . .
C2 C 0.85708(19) 0.39393(13) 0.46804(10) 0.0219(3) Uani 1 1 d . U . . .
H2 H 0.919411 0.412126 0.519106 0.026 Uiso 1 1 d R . . . .
C3 C 0.88595(19) 0.29703(13) 0.42370(10) 0.0216(3) Uani 1 1 d . U . . .
H3 H 0.969087 0.250605 0.445288 0.026 Uiso 1 1 d R . . . .
C4 C 0.79265(19) 0.26667(12) 0.34654(10) 0.0195(3) Uani 1 1 d . U . . .
C5 C 0.66557(19) 0.33568(13) 0.31582(10) 0.0220(3) Uani 1 1 d . U . . .
H5 H 0.600478 0.316241 0.265748 0.026 Uiso 1 1 d R . . . .
C6 C 0.63616(19) 0.43385(13) 0.36025(10) 0.0215(3) Uani 1 1 d . U . . .
C7 C 0.5118(2) 0.51571(13) 0.33784(10) 0.0221(3) Uani 1 1 d . U . . .
C8 C 0.3910(2) 0.51279(13) 0.26872(11) 0.0248(3) Uani 1 1 d . U . . .
H8 H 0.384286 0.452910 0.230013 0.030 Uiso 1 1 d R . . . .
C9 C 0.2806(2) 0.59943(13) 0.25757(11) 0.0238(3) Uani 1 1 d D U . . .
C10 C 0.2944(2) 0.69012(13) 0.31629(11) 0.0242(3) Uani 1 1 d . U . . .
H10 H 0.222109 0.748800 0.308670 0.029 Uiso 1 1 d R . . . .
C11 C 0.4135(2) 0.69334(13) 0.38496(10) 0.0227(3) Uani 1 1 d . U . . .
H11 H 0.421123 0.753553 0.423383 0.027 Uiso 1 1 d R . . . .
C12 C 0.5219(2) 0.60590(13) 0.39616(10) 0.0215(3) Uani 1 1 d . U . . .
C13 C 0.93903(19) 0.09019(13) 0.34081(10) 0.0219(3) Uani 1 1 d D U . . .
C14 C 0.8687(2) -0.00709(13) 0.37215(10) 0.0223(3) Uani 1 1 d D U . . .
C15 C 0.9702(2) -0.08590(15) 0.41129(11) 0.0296(4) Uani 1 1 d D U . . .
H15 H 0.922404 -0.152137 0.429918 0.035 Uiso 1 1 d R . . . .
C16 C 1.1420(2) -0.06430(16) 0.42204(12) 0.0347(4) Uani 1 1 d D U . . .
H16 H 1.210899 -0.114495 0.450597 0.042 Uiso 1 1 d R . . . .
C17 C 1.2131(2) 0.03161(18) 0.39055(12) 0.0360(4) Uani 1 1 d D U . . .
H17 H 1.329670 0.044853 0.398432 0.043 Uiso 1 1 d R . . . .
C18 C 1.1147(2) 0.10934(16) 0.34725(11) 0.0290(4) Uani 1 1 d D U . . .
C19 C 0.69792(19) 0.11956(13) 0.24194(10) 0.0216(3) Uani 1 1 d D U . . .
C20 C 0.5986(2) 0.02870(13) 0.26536(10) 0.0231(3) Uani 1 1 d D U . . .
C21 C 0.4658(2) -0.01669(16) 0.21041(12) 0.0327(4) Uani 1 1 d D U . . .
H21 H 0.399718 -0.077511 0.225952 0.039 Uiso 1 1 d R . . . .
C22 C 0.4330(2) 0.02961(17) 0.13239(13) 0.0378(4) Uani 1 1 d D U . . .
H22 H 0.341929 0.001357 0.096172 0.045 Uiso 1 1 d R . . . .
C23 C 0.5343(2) 0.11748(17) 0.10772(12) 0.0351(4) Uani 1 1 d D U . . .
H23 H 0.512353 0.147291 0.054775 0.042 Uiso 1 1 d R . . . .
C24 C 0.6687(2) 0.16123(15) 0.16189(11) 0.0285(4) Uani 1 1 d D U . . .
H24 H 0.739265 0.218568 0.144508 0.034 Uiso 1 1 d R . . . .
C37 C 1.1954(2) 0.20913(19) 0.30901(14) 0.0424(5) Uani 1 1 d D U . . .
H37A H 1.161288 0.208670 0.249718 0.064 Uiso 1 1 d GR . . . .
H37B H 1.316259 0.206169 0.317647 0.064 Uiso 1 1 d GR . . . .
H37C H 1.160469 0.276439 0.335088 0.064 Uiso 1 1 d GR . . . .
S3A S 0.30561(10) 0.69137(9) 0.04896(5) 0.03669(18) Uani 0.67 1 d D U P A 1
N2A N 0.1460(7) 0.5942(5) 0.1929(3) 0.0215(9) Uani 0.67 1 d D U P A 1
C25A C 0.0729(2) 0.69521(13) 0.16639(10) 0.0229(3) Uani 0.67 1 d D U P A 1
C26A C 0.1400(5) 0.7519(3) 0.0987(2) 0.0261(7) Uani 0.67 1 d D U P A 1
C27A C 0.0707(5) 0.8503(2) 0.0703(2) 0.0361(7) Uani 0.67 1 d D U P A 1
H27A H 0.112123 0.886939 0.025114 0.043 Uiso 0.67 1 d R . P A 1
C28A C -0.0611(6) 0.8930(3) 0.1103(3) 0.0426(8) Uani 0.67 1 d D U P A 1
H28A H -0.104461 0.960628 0.093214 0.051 Uiso 0.67 1 d R . P A 1
C29A C -0.1294(4) 0.8373(3) 0.1745(3) 0.0361(7) Uani 0.67 1 d D U P A 1
H29A H -0.220574 0.865997 0.199226 0.043 Uiso 0.67 1 d R . P A 1
C30A C -0.0622(4) 0.7370(3) 0.2032(2) 0.0260(6) Uani 0.67 1 d D U P A 1
C31A C 0.1647(4) 0.5157(2) 0.12635(18) 0.0246(5) Uani 0.67 1 d D U P A 1
C32A C 0.2435(3) 0.5487(2) 0.05700(19) 0.0281(5) Uani 0.67 1 d D U P A 1
C33A C 0.2724(4) 0.4694(3) -0.0057(2) 0.0432(7) Uani 0.67 1 d D U P A 1
H33A H 0.321060 0.490069 -0.054259 0.052 Uiso 0.67 1 d R . P A 1
C34A C 0.2233(6) 0.3607(4) 0.0029(2) 0.0465(9) Uani 0.67 1 d D U P A 1
H34A H 0.250760 0.308324 -0.038917 0.056 Uiso 0.67 1 d R . P A 1
C35A C 0.1416(4) 0.3262(3) 0.0720(2) 0.0455(7) Uani 0.67 1 d D U P A 1
H35A H 0.106661 0.251259 0.074931 0.055 Uiso 0.67 1 d R . P A 1
C36A C 0.1089(4) 0.4044(3) 0.1335(2) 0.0347(6) Uani 0.67 1 d D U P A 1
H36A H 0.050846 0.382946 0.179025 0.042 Uiso 0.67 1 d R . P A 1
C38A C -0.1427(4) 0.6743(3) 0.2692(2) 0.0420(7) Uani 0.67 1 d D U P A 1
H38A H -0.173163 0.598944 0.249533 0.063 Uiso 0.67 1 d GR . P A 1
H38B H -0.242577 0.711417 0.281699 0.063 Uiso 0.67 1 d GR . P A 1
H38C H -0.065879 0.673116 0.319083 0.063 Uiso 0.67 1 d GR . P A 1
S3B S 0.2885(2) 0.75235(16) 0.05488(12) 0.0386(4) Uani 0.33 1 d D U P A 2
N2B N 0.1703(17) 0.5976(10) 0.1805(6) 0.0215(9) Uani 0.33 1 d D U P A 2
C25B C 0.0729(2) 0.69521(13) 0.16639(10) 0.0229(3) Uani 0.33 1 d D U P A 2
C26B C 0.1121(12) 0.7725(7) 0.1102(6) 0.032(2) Uiso 0.33 1 d D U P A 2
C27B C 0.0117(10) 0.8663(6) 0.0983(5) 0.0342(17) Uiso 0.33 1 d D U P A 2
H27B H 0.038630 0.919718 0.059690 0.041 Uiso 0.33 1 d R . P A 2
C28B C -0.1226(10) 0.8769(7) 0.1429(5) 0.0366(18) Uiso 0.33 1 d D U P A 2
H28B H -0.185160 0.940563 0.136377 0.044 Uiso 0.33 1 d R . P A 2
C29B C -0.1705(9) 0.7975(6) 0.1979(5) 0.0367(16) Uiso 0.33 1 d D U P A 2
H29B H -0.264879 0.808651 0.227054 0.044 Uiso 0.33 1 d R . P A 2
C30B C -0.0803(10) 0.7027(6) 0.2097(6) 0.033(2) Uiso 0.33 1 d D U P A 2
C31B C 0.2039(7) 0.5409(4) 0.1030(4) 0.0171(12) Uiso 0.33 1 d D U P A 2
C32B C 0.2659(6) 0.6038(5) 0.0404(3) 0.0209(10) Uiso 0.33 1 d D U P A 2
C33B C 0.3129(8) 0.5541(6) -0.0334(4) 0.0432(7) Uani 0.33 1 d D U P A 2
H33B H 0.354765 0.597797 -0.074954 0.052 Uiso 0.33 1 d R . P A 2
C34B C 0.2953(8) 0.4396(6) -0.0427(4) 0.0465(9) Uani 0.33 1 d D U P A 2
H34B H 0.337530 0.409816 -0.090492 0.056 Uiso 0.33 1 d R . P A 2
C35B C 0.2308(16) 0.3708(8) 0.0203(6) 0.0455(7) Uani 0.33 1 d D U P A 2
H35B H 0.216444 0.291708 0.013277 0.055 Uiso 0.33 1 d R . P A 2
C36B C 0.1772(8) 0.4262(5) 0.0901(4) 0.0347(6) Uani 0.33 1 d D U P A 2
H36B H 0.128358 0.384515 0.130804 0.042 Uiso 0.33 1 d R . P A 2
C38B C -0.1218(11) 0.6203(7) 0.2704(5) 0.0311(18) Uiso 0.25 1 d D U P A 2
H38D H -0.109746 0.546509 0.247163 0.047 Uiso 0.25 1 d GR . P A 2
H38E H -0.236034 0.627639 0.284081 0.047 Uiso 0.25 1 d GR . P A 2
H38F H -0.045841 0.632068 0.320453 0.047 Uiso 0.25 1 d GR . P A 2
C38C C 0.068(3) 0.354(2) 0.1317(16) 0.029(5) Uiso 0.08 1 d . U P B 3
H38G H 0.102246 0.357555 0.192345 0.043 Uiso 0.08 1 d R . P B 3
H38H H -0.048324 0.377895 0.121625 0.043 Uiso 0.08 1 d R . P B 3
H38I H 0.074966 0.277515 0.109835 0.043 Uiso 0.08 1 d R . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.7535(16) . ?
S1 C12 1.7506(16) . ?
S2 C14 1.7627(17) . ?
S2 C20 1.7656(17) . ?
N1 C4 1.420(2) . ?
N1 C13 1.4338(19) . ?
N1 C19 1.4323(19) . ?
C1 C2 1.390(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.409(2) . ?
C4 C5 1.395(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.450(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.401(2) . ?
C8 C9 1.391(2) . ?
C9 C10 1.409(2) . ?
C9 N2A 1.416(5) . ?
C9 N2B 1.443(10) . ?
C10 C11 1.381(2) . ?
C11 C12 1.389(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.399(2) . ?
C14 C15 1.391(2) . ?
C15 C16 1.373(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.397(2) . ?
C18 C37 1.499(3) . ?
C19 C20 1.393(2) . ?
C19 C24 1.386(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.383(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.387(2) . ?
S3A C26A 1.769(5) . ?
S3A C32A 1.766(3) . ?
N2A C25A 1.420(5) . ?
N2A C31A 1.421(5) . ?
C25A C26A 1.420(4) . ?
C25A C30A 1.376(3) . ?
C26A C27A 1.390(4) . ?
C27A C28A 1.384(5) . ?
C28A C29A 1.375(6) . ?
C29A C30A 1.405(5) . ?
C30A C38A 1.482(5) . ?
C31A C32A 1.377(4) . ?
C31A C36A 1.395(4) . ?
C32A C33A 1.401(4) . ?
C33A C34A 1.355(6) . ?
C34A C35A 1.390(7) . ?
C35A C36A 1.388(4) . ?
S3B C26B 1.745(8) . ?
S3B C32B 1.784(6) . ?
N2B C25B 1.440(10) . ?
N2B C31B 1.446(10) . ?
C25B C26B 1.350(8) . ?
C25B C30B 1.458(8) . ?
C26B C27B 1.411(10) . ?
C27B C28B 1.344(9) . ?
C28B C29B 1.373(9) . ?
C29B C30B 1.375(9) . ?
C30B C38B 1.448(9) . ?
C31B C32B 1.378(7) . ?
C31B C36B 1.386(7) . ?
C32B C33B 1.394(7) . ?
C33B C34B 1.372(9) . ?
C34B C35B 1.430(13) . ?
C35B C36B 1.390(10) . ?

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 C1 90.84(7) . . ?
C14 S2 C20 98.60(8) . . ?
C4 N1 C13 118.88(13) . . ?
C4 N1 C19 117.57(12) . . ?
C19 N1 C13 114.75(12) . . ?
C2 C1 S1 127.35(12) . . ?
C2 C1 C6 120.03(14) . . ?
C6 C1 S1 112.62(11) . . ?
C3 C2 C1 119.28(14) . . ?
C2 C3 C4 121.69(14) . . ?
C3 C4 N1 120.55(13) . . ?
C5 C4 N1 120.87(14) . . ?
C5 C4 C3 118.58(14) . . ?
C6 C5 C4 119.96(14) . . ?
C1 C6 C7 111.91(14) . . ?
C5 C6 C1 120.41(14) . . ?
C5 C6 C7 127.68(14) . . ?
C8 C7 C6 128.10(15) . . ?
C8 C7 C12 119.96(14) . . ?
C12 C7 C6 111.94(14) . . ?
C9 C8 C7 120.07(15) . . ?
C8 C9 C10 119.09(14) . . ?
C8 C9 N2A 121.6(2) . . ?
C8 C9 N2B 117.4(4) . . ?
C10 C9 N2A 119.1(2) . . ?
C10 C9 N2B 123.1(4) . . ?
C11 C10 C9 121.10(14) . . ?
C10 C11 C12 119.44(15) . . ?
C7 C12 S1 112.68(11) . . ?
C11 C12 S1 126.98(13) . . ?
C11 C12 C7 120.34(14) . . ?
C14 C13 N1 119.03(14) . . ?
C14 C13 C18 120.06(14) . . ?
C18 C13 N1 120.90(15) . . ?
C13 C14 S2 119.72(11) . . ?
C15 C14 S2 119.13(13) . . ?
C15 C14 C13 121.13(15) . . ?
C16 C15 C14 118.94(17) . . ?
C15 C16 C17 120.26(16) . . ?
C16 C17 C18 121.89(17) . . ?
C13 C18 C37 121.55(16) . . ?
C17 C18 C13 117.54(17) . . ?
C17 C18 C37 120.91(16) . . ?
C20 C19 N1 119.70(14) . . ?
C24 C19 N1 120.79(15) . . ?
C24 C19 C20 119.51(15) . . ?
C19 C20 S2 118.97(12) . . ?
C21 C20 S2 120.65(13) . . ?
C21 C20 C19 120.37(16) . . ?
C22 C21 C20 119.30(17) . . ?
C23 C22 C21 120.63(17) . . ?
C22 C23 C24 120.00(17) . . ?
C19 C24 C23 120.05(17) . . ?
C32A S3A C26A 98.92(15) . . ?
C9 N2A C25A 119.0(4) . . ?
C9 N2A C31A 114.5(3) . . ?
C25A N2A C31A 114.3(3) . . ?
N2A C25A C26A 118.3(3) . . ?
C30A C25A N2A 121.7(3) . . ?
C30A C25A C26A 120.0(3) . . ?
C25A C26A S3A 118.7(2) . . ?
C27A C26A S3A 121.2(3) . . ?
C27A C26A C25A 120.1(4) . . ?
C28A C27A C26A 118.9(3) . . ?
C29A C28A C27A 121.3(3) . . ?
C28A C29A C30A 120.4(3) . . ?
C25A C30A C29A 119.2(3) . . ?
C25A C30A C38A 120.8(3) . . ?
C29A C30A C38A 119.9(3) . . ?
C32A C31A N2A 120.0(3) . . ?
C32A C31A C36A 120.5(3) . . ?
C36A C31A N2A 119.5(4) . . ?
C31A C32A S3A 118.9(2) . . ?
C31A C32A C33A 119.9(3) . . ?
C33A C32A S3A 121.2(3) . . ?
C34A C33A C32A 119.4(3) . . ?
C33A C34A C35A 121.4(3) . . ?
C36A C35A C34A 119.6(4) . . ?
C35A C36A C31A 119.1(3) . . ?
C26B S3B C32B 98.5(3) . . ?
C9 N2B C31B 124.6(8) . . ?
C25B N2B C9 115.8(7) . . ?
C25B N2B C31B 112.7(7) . . ?
N2B C25B C30B 117.3(6) . . ?
C26B C25B N2B 122.0(6) . . ?
C26B C25B C30B 120.5(4) . . ?
C25B C26B S3B 117.9(5) . . ?
C25B C26B C27B 119.8(6) . . ?
C27B C26B S3B 122.3(6) . . ?
C28B C27B C26B 119.4(7) . . ?
C27B C28B C29B 122.4(7) . . ?
C28B C29B C30B 120.5(7) . . ?
C29B C30B C25B 117.1(6) . . ?
C29B C30B C38B 121.9(7) . . ?
C38B C30B C25B 120.5(6) . . ?
C32B C31B N2B 118.4(7) . . ?
C32B C31B C36B 119.3(6) . . ?
C36B C31B N2B 122.3(8) . . ?
C31B C32B S3B 119.1(4) . . ?
C31B C32B C33B 121.6(6) . . ?
C33B C32B S3B 119.3(5) . . ?
C34B C33B C32B 118.1(7) . . ?
C33B C34B C35B 122.4(7) . . ?
C36B C35B C34B 116.5(8) . . ?
C31B C36B C35B 121.6(7) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPTZ-Me-DBT_17srv241
_database_code_depnum_ccdc_archive 'CCDC 1846158'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_date             2017-10-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        
'2,8-bis(1-methyl-10H-phenothiazin-10-yl)dibenzo[b,d]thiophene, chloroform solvate'
_chemical_formula_moiety         'C38 H26 N2 S3, C H Cl3'
_chemical_formula_sum            'C39 H27 Cl3 N2 S3'
_chemical_formula_weight         726.15
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0581(4)
_cell_length_b                   15.5487(6)
_cell_length_c                   20.2305(8)
_cell_angle_alpha                93.7823(19)
_cell_angle_beta                 97.0827(19)
_cell_angle_gamma                93.6859(17)
_cell_volume                     3435.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      50.18
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker, 2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0495 before and 0.0387 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0850 before and 0.0438 after correction.
 The Ratio of minimum to maximum transmission is 0.82.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 34432 reflections, Rint = 0.0575
 (14176 with I > 3sig(I), Rint = 0.0333)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
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 0.0450
0.00 -1.00 -1.00 0.0310
0.00 -1.00 0.00 0.0350
0.00 1.00 0.00 0.0410
1.00 1.00 0.00 0.0470
-1.00 -1.00 0.00 0.0660
0.00 0.00 1.00 0.0570
0.00 0.00 -1.00 0.0380
1.00 -1.00 -1.00 0.0460
1.00 -1.00 0.00 0.0470
-1.00 1.00 -1.00 0.0510
-1.00 1.00 1.00 0.0750
1.00 0.00 1.00 0.0580

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 5 runs of 340 narrow-frame ω-scans, 
2 runs of 40, and one each of 177, 74 and 180 scans. Scan width 
0.5°, exposure 20s at low 2θ and 40s at high 2θ. Every run at a 
different φ and/or 2θ angle.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34432
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        58.978
_diffrn_reflns_theta_max         58.978
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13875
_reflns_number_total             21960
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         21960
_refine_ls_number_restraints     825
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.017
_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)+(0.0630P)²+8.4890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          
;Refined as a 2-component twin, contributions 0.6744(11) and 0.3256(11). 
 2 independent molecules, one of them ordered, another having both methyl 
 groups disordered between two positions, A and B, with occupancies of 
 0.7 and 0.3, respectively. Chloroform molecule C(2S)HCl₃ is disordered 
 between two positions with occupancies 0.5.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6744(11)
 0.3256(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl3B-C2SB \\sim Cl4B-C2SB \\sim Cl5B-C2SB \\sim Cl3A-C2SA \\sim Cl4A-C2SA
\\sim Cl5A-C2SA
 with sigma of 0.02
 C38A-C30 \\sim C38B-C36 \\sim C37A-C18 \\sim C37B-C24
 with sigma of 0.007
4. Rigid body (RIGU) restrains
 S3', N2', C25', C26', C27', C28', C29', C30'
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(Cl5B)=Sof(C2SB)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(Cl5A)=Sof(C2SA)=Sof(H2SA)=FVAR(1)
 Fixed Sof: H18(0.3) H24(0.7) H30(0.3) H36(0.7) C37A(0.7) H37A(0.7) H37B(0.7)
 H37C(0.7) C38A(0.7) H38A(0.7) H38B(0.7) H38C(0.7) C37B(0.3) H37D(0.3)
 H37E(0.3) H37F(0.3) C38B(0.3) H38D(0.3) H38E(0.3) H38F(0.3)
6.a Riding coordinates:
 C30(H30), C36(H36)
6.b Rotating group:
 C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F)
6.c Ternary CH refined with riding coordinates:
 C1S(H1S), C2SB(H2SB), C2SA(H2SA)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C33(H33), C34(H34), C35(H35), C2'(H2'), C3'(H3'), C5'(H5'),
 C8'(H8'), C10'(H10'), C11'(H11'), C15'(H15'), C16'(H16'), C17'(H17'),
 C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C27'(H27'), C28'(H28'),
 C29'(H29'), C33'(H33'), C34'(H34'), C35'(H35'), C36'(H36')
6.e Idealised Me refined as rotating group:
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F), C37'(H37G,H37H,H37I), C38'(H38G,
 H38H,H38I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.7124(2) 0.24000(14) 0.08306(12) 0.0524(7) Uani 1 1 d . U . . .
S2 S 0.9249(2) 0.58629(13) 0.35375(11) 0.0473(6) Uani 1 1 d . U . . .
S3 S 0.0616(2) 0.35218(15) 0.11490(14) 0.0699(8) Uani 1 1 d . U . . .
N1 N 0.7909(6) 0.4161(4) 0.3568(4) 0.0492(18) Uani 1 1 d . U . . .
N2 N 0.2749(6) 0.4452(4) 0.0698(4) 0.0494(19) Uani 1 1 d . U . . .
C1 C 0.7469(8) 0.2867(5) 0.1651(4) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.8476(8) 0.2750(5) 0.2107(5) 0.048(2) Uani 1 1 d . U . . .
H2 H 0.907163 0.237412 0.198846 0.057 Uiso 1 1 calc R . . . .
C3 C 0.8612(7) 0.3177(5) 0.2728(4) 0.042(2) Uani 1 1 d . U . . .
H3 H 0.930207 0.309232 0.303915 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7741(8) 0.3742(5) 0.2912(5) 0.043(2) Uani 1 1 d . U . . .
C5 C 0.6746(8) 0.3857(5) 0.2461(5) 0.044(2) Uani 1 1 d . U . . .
H5 H 0.615471 0.423513 0.258113 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6591(7) 0.3424(5) 0.1826(5) 0.042(2) Uani 1 1 d . U . . .
C7 C 0.5615(8) 0.3474(5) 0.1279(5) 0.045(2) Uani 1 1 d . U . . .
C8 C 0.4613(7) 0.3961(5) 0.1272(4) 0.042(2) Uani 1 1 d . U . . .
H8 H 0.451025 0.431682 0.165792 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3759(8) 0.3937(5) 0.0712(5) 0.046(2) Uani 1 1 d . U . . .
C10 C 0.3931(8) 0.3391(5) 0.0147(4) 0.052(2) Uani 1 1 d . U . . .
H10 H 0.334185 0.335622 -0.023970 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4918(8) 0.2919(5) 0.0147(5) 0.054(2) Uani 1 1 d . U . . .
H11 H 0.502262 0.256346 -0.023939 0.064 Uiso 1 1 calc R . . . .
C12 C 0.5766(8) 0.2956(5) 0.0703(5) 0.045(2) Uani 1 1 d . U . . .
C13 C 0.9088(8) 0.4222(5) 0.3938(4) 0.043(2) Uani 1 1 d . U . . .
C14 C 0.9838(8) 0.4986(5) 0.3950(4) 0.039(2) Uani 1 1 d . U . . .
C15 C 1.1010(8) 0.5052(5) 0.4287(4) 0.048(2) Uani 1 1 d . U . . .
H15 H 1.151668 0.557199 0.429945 0.058 Uiso 1 1 calc R . . . .
C16 C 1.1433(9) 0.4349(6) 0.4605(4) 0.057(2) Uani 1 1 d . U . . .
H16 H 1.225360 0.437061 0.481336 0.069 Uiso 1 1 calc R . . . .
C17 C 1.0661(10) 0.3609(6) 0.4620(5) 0.060(3) Uani 1 1 d . U . . .
H17 H 1.095739 0.313999 0.485367 0.072 Uiso 1 1 calc R . . . .
C18 C 0.9476(9) 0.3541(6) 0.4303(5) 0.059(2) Uani 1 1 d D U . . .
H18 H 0.894279 0.304446 0.433325 0.071 Uiso 0.3 1 calc R . P A 2
C19 C 0.7202(8) 0.4870(5) 0.3700(4) 0.047(2) Uani 1 1 d . U . . .
C20 C 0.7718(7) 0.5707(5) 0.3692(4) 0.043(2) Uani 1 1 d . U . . .
C21 C 0.7027(8) 0.6407(5) 0.3815(4) 0.051(2) Uani 1 1 d . U . . .
H21 H 0.737880 0.698193 0.381979 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5830(9) 0.6258(6) 0.3928(5) 0.064(3) Uani 1 1 d . U . . .
H22 H 0.534371 0.673330 0.398390 0.076 Uiso 1 1 calc R . . . .
C23 C 0.5335(9) 0.5438(7) 0.3963(5) 0.082(3) Uani 1 1 d . U . . .
H23 H 0.451732 0.535026 0.405625 0.098 Uiso 1 1 calc R . . . .
C24 C 0.6009(8) 0.4733(6) 0.3863(5) 0.069(3) Uani 1 1 d D U . . .
H24 H 0.566992 0.416511 0.390332 0.083 Uiso 0.7 1 calc R . P B 1
C25 C 0.1733(9) 0.4268(5) 0.0191(5) 0.049(2) Uani 1 1 d . U . . .
C26 C 0.0686(8) 0.3821(5) 0.0338(5) 0.059(2) Uani 1 1 d . U . . .
C27 C -0.0293(10) 0.3648(6) -0.0164(6) 0.080(3) Uani 1 1 d . U . . .
H27 H -0.103224 0.336498 -0.006962 0.096 Uiso 1 1 calc R . . . .
C28 C -0.0184(12) 0.3892(8) -0.0805(7) 0.097(4) Uani 1 1 d . U . . .
H28 H -0.084450 0.374942 -0.114993 0.116 Uiso 1 1 calc R . . . .
C29 C 0.0834(12) 0.4326(8) -0.0949(6) 0.089(4) Uani 1 1 d . U . . .
H29 H 0.090303 0.448343 -0.138927 0.107 Uiso 1 1 calc R . . . .
C30 C 0.1747(10) 0.4530(6) -0.0450(6) 0.069(3) Uani 1 1 d D U . . .
H30 H 0.244157 0.487229 -0.054186 0.083 Uiso 0.3 1 d R . P C 2
C31 C 0.2438(7) 0.4805(5) 0.1324(4) 0.046(2) Uani 1 1 d . U . . .
C32 C 0.1476(8) 0.4414(5) 0.1595(4) 0.048(2) Uani 1 1 d . U . . .
C33 C 0.1198(8) 0.4739(6) 0.2207(5) 0.058(3) Uani 1 1 d . U . . .
H33 H 0.054164 0.447110 0.239926 0.069 Uiso 1 1 calc R . . . .
C34 C 0.1867(8) 0.5449(6) 0.2539(5) 0.063(3) Uani 1 1 d . U . . .
H34 H 0.168596 0.565699 0.296504 0.076 Uiso 1 1 calc R . . . .
C35 C 0.2784(8) 0.5855(6) 0.2264(5) 0.059(3) Uani 1 1 d . U . . .
H35 H 0.322907 0.634947 0.249663 0.071 Uiso 1 1 calc R . . . .
C36 C 0.3081(7) 0.5553(5) 0.1642(5) 0.056(3) Uani 1 1 d D U . . .
H36 H 0.370181 0.584929 0.144112 0.067 Uiso 0.7 1 d R . P D 1
C37A C 0.8556(11) 0.2740(7) 0.4294(6) 0.061(4) Uani 0.7 1 d D U P E 1
H37A H 0.772160 0.292612 0.425381 0.091 Uiso 0.7 1 calc GR . P E 1
H37B H 0.872584 0.245388 0.470866 0.091 Uiso 0.7 1 calc GR . P E 1
H37C H 0.864059 0.233639 0.391203 0.091 Uiso 0.7 1 calc GR . P E 1
C38A C 0.2861(13) 0.5081(8) -0.0580(7) 0.076(4) Uani 0.7 1 d D U P F 1
H38A H 0.299967 0.558332 -0.025472 0.114 Uiso 0.7 1 d GR . P F 1
H38B H 0.272391 0.527638 -0.103241 0.114 Uiso 0.7 1 d GR . P F 1
H38C H 0.357790 0.473972 -0.053958 0.114 Uiso 0.7 1 d GR . P F 1
C37B C 0.585(3) 0.3833(13) 0.4141(16) 0.083(11) Uiso 0.3 1 d D U P G 2
H37D H 0.536905 0.343111 0.379796 0.125 Uiso 0.3 1 calc GR . P G 2
H37E H 0.541720 0.388292 0.453569 0.125 Uiso 0.3 1 calc GR . P G 2
H37F H 0.665044 0.361719 0.426360 0.125 Uiso 0.3 1 calc GR . P G 2
C38B C 0.395(3) 0.6118(19) 0.1275(16) 0.088(11) Uiso 0.3 1 d D U P H 2
H38D H 0.469774 0.582103 0.124134 0.132 Uiso 0.3 1 d GR . P H 2
H38E H 0.415553 0.667924 0.152710 0.132 Uiso 0.3 1 d GR . P H 2
H38F H 0.355654 0.620641 0.082559 0.132 Uiso 0.3 1 d GR . P H 2
S1' S 0.1998(2) 0.74505(14) 0.38461(11) 0.0517(6) Uani 1 1 d . U . . .
S2' S 0.8698(2) 0.87165(15) 0.36871(15) 0.0716(8) Uani 1 1 d . U . . .
S3' S 0.0497(2) 1.08366(16) 0.15449(14) 0.0720(8) Uani 1 1 d . U . . .
N1' N 0.6692(6) 0.9633(4) 0.4200(3) 0.0458(18) Uani 1 1 d . U . . .
N2' N 0.1530(6) 0.9142(4) 0.1271(3) 0.0434(17) Uani 1 1 d . U . . .
C1' C 0.3428(8) 0.8053(5) 0.4028(4) 0.042(2) Uani 1 1 d . U . . .
C2' C 0.4246(7) 0.8061(5) 0.4602(4) 0.042(2) Uani 1 1 d . U . . .
H2' H 0.407865 0.771338 0.495378 0.050 Uiso 1 1 calc R . . . .
C3' C 0.5311(8) 0.8586(5) 0.4651(4) 0.047(2) Uani 1 1 d . U . . .
H3' H 0.587851 0.860505 0.504601 0.056 Uiso 1 1 calc R . . . .
C4' C 0.5579(7) 0.9097(5) 0.4128(4) 0.039(2) Uani 1 1 d . U . . .
C5' C 0.4762(7) 0.9072(5) 0.3562(4) 0.041(2) Uani 1 1 d . U . . .
H5' H 0.493635 0.941044 0.320614 0.049 Uiso 1 1 calc R . . . .
C6' C 0.3665(7) 0.8547(5) 0.3502(4) 0.0368(19) Uani 1 1 d . U . . .
C7' C 0.2699(7) 0.8459(5) 0.2949(4) 0.039(2) Uani 1 1 d . U . . .
C8' C 0.2633(7) 0.8888(5) 0.2356(4) 0.038(2) Uani 1 1 d . U . . .
H8' H 0.327774 0.929083 0.228423 0.046 Uiso 1 1 calc R . . . .
C9' C 0.1623(8) 0.8720(5) 0.1880(4) 0.040(2) Uani 1 1 d . U . . .
C10' C 0.0675(7) 0.8115(5) 0.1997(4) 0.044(2) Uani 1 1 d . U . . .
H10' H -0.001363 0.799153 0.166668 0.052 Uiso 1 1 calc R . . . .
C11' C 0.0729(8) 0.7710(5) 0.2570(5) 0.051(2) Uani 1 1 d . U . . .
H11' H 0.007751 0.731009 0.263763 0.061 Uiso 1 1 calc R . . . .
C12' C 0.1722(8) 0.7871(5) 0.3059(4) 0.043(2) Uani 1 1 d . U . . .
C13' C 0.7084(7) 0.9970(5) 0.3607(4) 0.044(2) Uani 1 1 d . U . . .
C14' C 0.7995(7) 0.9568(5) 0.3313(4) 0.048(2) Uani 1 1 d . U . . .
C15' C 0.8370(8) 0.9868(6) 0.2735(5) 0.060(3) Uani 1 1 d . U . . .
H15' H 0.900654 0.960931 0.253627 0.072 Uiso 1 1 calc R . . . .
C16' C 0.7809(9) 1.0543(6) 0.2454(5) 0.064(3) Uani 1 1 d . U . . .
H16' H 0.804031 1.073061 0.204683 0.077 Uiso 1 1 calc R . . . .
C17' C 0.6931(8) 1.0953(6) 0.2742(5) 0.059(3) Uani 1 1 d . U . . .
H17' H 0.656548 1.142270 0.253910 0.071 Uiso 1 1 calc R . . . .
C18' C 0.6569(8) 1.0681(6) 0.3337(5) 0.054(2) Uani 1 1 d . U . . .
C19' C 0.7619(9) 0.9495(6) 0.4697(5) 0.057(2) Uani 1 1 d . U . . .
C20' C 0.8595(9) 0.9070(6) 0.4551(5) 0.062(2) Uani 1 1 d . U . . .
C21' C 0.9589(10) 0.8904(7) 0.5034(6) 0.086(3) Uani 1 1 d . U . . .
H21' H 1.028428 0.862234 0.492595 0.103 Uiso 1 1 calc R . . . .
C22' C 0.9431(9) 0.9205(6) 0.5698(6) 0.069(3) Uani 1 1 d . U . . .
H22' H 1.001420 0.907869 0.605747 0.083 Uiso 1 1 calc R . . . .
C23' C 0.8455(10) 0.9677(6) 0.5837(6) 0.078(3) Uani 1 1 d . U . . .
H23' H 0.844222 0.988962 0.628698 0.093 Uiso 1 1 calc R . . . .
C24' C 0.7545(9) 0.9853(6) 0.5393(5) 0.065(3) Uani 1 1 d . U . . .
H24' H 0.689489 1.018121 0.550670 0.078 Uiso 1 1 calc R . . . .
C25' C 0.2408(8) 0.9883(6) 0.1268(4) 0.055(2) Uani 1 1 d . U . . .
C26' C 0.1966(7) 1.0770(5) 0.1464(4) 0.052(2) Uani 1 1 d . U . . .
C27' C 0.2838(10) 1.1404(6) 0.1451(5) 0.076(3) Uani 1 1 d . U . . .
H27' H 0.262667 1.198089 0.152934 0.092 Uiso 1 1 calc R . . . .
C28' C 0.4026(9) 1.1283(7) 0.1332(5) 0.074(3) Uani 1 1 d . U . . .
H28' H 0.460076 1.177135 0.137725 0.089 Uiso 1 1 calc R . . . .
C29' C 0.4403(9) 1.0494(7) 0.1152(5) 0.070(3) Uani 1 1 d . U . . .
H29' H 0.521442 1.043355 0.105710 0.084 Uiso 1 1 calc R . . . .
C30' C 0.3546(9) 0.9761(6) 0.1112(5) 0.063(3) Uani 1 1 d . U . . .
C31' C 0.0345(8) 0.9240(6) 0.0925(4) 0.048(2) Uani 1 1 d . U . . .
C32' C -0.0228(9) 0.9988(6) 0.1017(4) 0.058(2) Uani 1 1 d . U . . .
C33' C -0.1434(9) 1.0068(7) 0.0674(5) 0.066(3) Uani 1 1 d . U . . .
H33' H -0.184522 1.058227 0.071768 0.079 Uiso 1 1 calc R . . . .
C34' C -0.1951(10) 0.9351(7) 0.0280(5) 0.076(3) Uani 1 1 d . U . . .
H34' H -0.276037 0.937197 0.006447 0.091 Uiso 1 1 calc R . . . .
C35' C -0.1369(11) 0.8601(7) 0.0178(5) 0.081(3) Uani 1 1 d . U . . .
H35' H -0.177984 0.812785 -0.009960 0.098 Uiso 1 1 calc R . . . .
C36' C -0.0213(9) 0.8542(7) 0.0474(5) 0.066(3) Uani 1 1 d . U . . .
H36' H 0.021773 0.804691 0.038240 0.079 Uiso 1 1 calc R . . . .
C37' C 0.5562(9) 1.1154(6) 0.3611(5) 0.072(3) Uani 1 1 d . U . . .
H37G H 0.476691 1.086371 0.342828 0.108 Uiso 1 1 calc GR . . . .
H37H H 0.560240 1.175135 0.348367 0.108 Uiso 1 1 calc GR . . . .
H37I H 0.566496 1.115312 0.409931 0.108 Uiso 1 1 calc GR . . . .
C38' C 0.3903(8) 0.8905(6) 0.0891(5) 0.072(3) Uani 1 1 d . U . . .
H38G H 0.402878 0.855483 0.127567 0.108 Uiso 1 1 calc GR . . . .
H38H H 0.466218 0.897037 0.068968 0.108 Uiso 1 1 calc GR . . . .
H38I H 0.325474 0.861864 0.056035 0.108 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3616(3) 0.3210(2) 0.27649(15) 0.1008(10) Uani 1 1 d . U . . .
Cl2 Cl 0.1562(3) 0.2159(2) 0.30339(16) 0.1037(10) Uani 1 1 d . U . . .
Cl3 Cl 0.3400(3) 0.2771(3) 0.41110(15) 0.1291(14) Uani 1 1 d . U . . .
C1S C 0.2577(9) 0.3009(7) 0.3333(5) 0.083(3) Uani 1 1 d . U . . .
H1S H 0.212145 0.353534 0.340621 0.099 Uiso 1 1 calc R . . . .
Cl3B Cl 0.5748(13) 0.7795(7) 0.2504(5) 0.070(3) Uani 0.50(2) 1 d D U P I 2
Cl4B Cl 0.7304(17) 0.6548(10) 0.2063(4) 0.098(5) Uani 0.50(2) 1 d D U P I 2
Cl5B Cl 0.717(2) 0.8134(14) 0.1434(11) 0.095(6) Uani 0.50(2) 1 d D U P I 2
C2SB C 0.707(2) 0.7616(14) 0.2167(12) 0.076(9) Uiso 0.50(2) 1 d D U P I 2
H2SB H 0.776246 0.788133 0.250044 0.091 Uiso 0.50(2) 1 calc R . P I 2
Cl3A Cl 0.5155(12) 0.7554(7) 0.2183(10) 0.099(4) Uani 0.50(2) 1 d D U P I 1
Cl4A Cl 0.6533(12) 0.6150(6) 0.1954(4) 0.071(3) Uani 0.50(2) 1 d D U P I 1
Cl5A Cl 0.7291(17) 0.7825(11) 0.1536(9) 0.067(4) Uani 0.50(2) 1 d D U P I 1
C2SA C 0.6664(16) 0.7267(11) 0.2149(9) 0.057(5) Uani 0.50(2) 1 d D U P I 1
H2SA H 0.716780 0.740923 0.259268 0.068 Uiso 0.50(2) 1 calc R . P I 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.754(9) . ?
S1 C12 1.780(8) . ?
S2 C14 1.763(8) . ?
S2 C20 1.763(8) . ?
S3 C26 1.744(11) . ?
S3 C32 1.760(8) . ?
N1 C4 1.424(10) . ?
N1 C13 1.415(10) . ?
N1 C19 1.422(9) . ?
N2 C9 1.414(10) . ?
N2 C25 1.424(10) . ?
N2 C31 1.437(9) . ?
C1 C2 1.385(11) . ?
C1 C6 1.404(10) . ?
C2 C3 1.368(11) . ?
C3 C4 1.412(10) . ?
C4 C5 1.369(11) . ?
C5 C6 1.396(11) . ?
C6 C7 1.456(12) . ?
C7 C8 1.380(11) . ?
C7 C12 1.406(11) . ?
C8 C9 1.380(11) . ?
C9 C10 1.418(11) . ?
C10 C11 1.354(11) . ?
C11 C12 1.370(12) . ?
C13 C14 1.402(11) . ?
C13 C18 1.391(11) . ?
C14 C15 1.382(11) . ?
C15 C16 1.383(11) . ?
C16 C17 1.392(12) . ?
C17 C18 1.381(12) . ?
C18 C37A 1.553(11) . ?
C19 C20 1.389(10) . ?
C19 C24 1.405(11) . ?
C20 C21 1.397(10) . ?
C21 C22 1.379(11) . ?
C22 C23 1.365(12) . ?
C23 C24 1.381(12) . ?
C24 C37B 1.550(13) . ?
C25 C26 1.385(12) . ?
C25 C30 1.387(13) . ?
C26 C27 1.389(13) . ?
C27 C28 1.393(16) . ?
C28 C29 1.348(16) . ?
C29 C30 1.343(14) . ?
C30 C38A 1.514(11) . ?
C31 C32 1.382(11) . ?
C31 C36 1.398(11) . ?
C32 C33 1.384(11) . ?
C33 C34 1.375(12) . ?
C34 C35 1.355(11) . ?
C35 C36 1.398(11) . ?
C36 C38B 1.550(13) . ?
S1' C1' 1.771(8) . ?
S1' C12' 1.761(9) . ?
S2' C14' 1.747(9) . ?
S2' C20' 1.816(10) . ?
S3' C26' 1.661(9) . ?
S3' C32' 1.730(9) . ?
N1' C4' 1.428(9) . ?
N1' C13' 1.445(10) . ?
N1' C19' 1.381(11) . ?
N2' C9' 1.430(10) . ?
N2' C25' 1.459(10) . ?
N2' C31' 1.430(10) . ?
C1' C2' 1.380(11) . ?
C1' C6' 1.393(10) . ?
C2' C3' 1.380(10) . ?
C3' C4' 1.414(10) . ?
C4' C5' 1.365(11) . ?
C5' C6' 1.406(10) . ?
C6' C7' 1.441(11) . ?
C7' C8' 1.406(11) . ?
C7' C12' 1.418(10) . ?
C8' C9' 1.381(11) . ?
C9' C10' 1.415(10) . ?
C10' C11' 1.352(11) . ?
C11' C12' 1.381(11) . ?
C13' C14' 1.392(10) . ?
C13' C18' 1.388(11) . ?
C14' C15' 1.387(11) . ?
C15' C16' 1.374(12) . ?
C16' C17' 1.364(11) . ?
C17' C18' 1.396(11) . ?
C18' C37' 1.514(11) . ?
C19' C20' 1.354(12) . ?
C19' C24' 1.494(13) . ?
C20' C21' 1.427(13) . ?
C21' C22' 1.427(14) . ?
C22' C23' 1.390(13) . ?
C23' C24' 1.319(12) . ?
C25' C26' 1.537(12) . ?
C25' C30' 1.356(11) . ?
C26' C27' 1.337(11) . ?
C27' C28' 1.387(12) . ?
C28' C29' 1.362(13) . ?
C29' C30' 1.425(12) . ?
C30' C38' 1.470(12) . ?
C31' C32' 1.373(11) . ?
C31' C36' 1.427(12) . ?
C32' C33' 1.441(12) . ?
C33' C34' 1.376(13) . ?
C34' C35' 1.383(13) . ?
C35' C36' 1.355(13) . ?
Cl1 C1S 1.751(10) . ?
Cl2 C1S 1.706(10) . ?
Cl3 C1S 1.792(11) . ?
Cl3B C2SB 1.723(17) . ?
Cl4B C2SB 1.699(16) . ?
Cl5B C2SB 1.745(18) . ?
Cl3A C2SA 1.763(16) . ?
Cl4A C2SA 1.748(16) . ?
Cl5A C2SA 1.746(16) . ?

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 C12 91.6(4) . . ?
C14 S2 C20 98.5(4) . . ?
C26 S3 C32 99.2(4) . . ?
C13 N1 C4 118.9(7) . . ?
C13 N1 C19 114.3(7) . . ?
C19 N1 C4 118.3(7) . . ?
C9 N2 C25 119.8(7) . . ?
C9 N2 C31 117.9(7) . . ?
C25 N2 C31 114.3(7) . . ?
C2 C1 S1 127.5(6) . . ?
C2 C1 C6 120.0(8) . . ?
C6 C1 S1 112.4(7) . . ?
C3 C2 C1 119.9(8) . . ?
C2 C3 C4 121.0(9) . . ?
C3 C4 N1 118.9(8) . . ?
C5 C4 N1 122.0(8) . . ?
C5 C4 C3 119.1(8) . . ?
C4 C5 C6 120.8(8) . . ?
C1 C6 C7 112.0(8) . . ?
C5 C6 C1 119.3(9) . . ?
C5 C6 C7 128.7(8) . . ?
C8 C7 C6 127.8(8) . . ?
C8 C7 C12 119.1(9) . . ?
C12 C7 C6 113.1(8) . . ?
C9 C8 C7 121.0(8) . . ?
N2 C9 C10 120.8(8) . . ?
C8 C9 N2 121.0(7) . . ?
C8 C9 C10 118.2(8) . . ?
C11 C10 C9 121.3(9) . . ?
C10 C11 C12 119.9(8) . . ?
C7 C12 S1 110.9(7) . . ?
C11 C12 S1 128.6(6) . . ?
C11 C12 C7 120.5(8) . . ?
C14 C13 N1 119.2(8) . . ?
C18 C13 N1 120.1(8) . . ?
C18 C13 C14 120.7(9) . . ?
C13 C14 S2 118.7(7) . . ?
C15 C14 S2 120.9(6) . . ?
C15 C14 C13 120.4(8) . . ?
C14 C15 C16 118.9(8) . . ?
C15 C16 C17 120.2(9) . . ?
C18 C17 C16 121.7(9) . . ?
C13 C18 C37A 117.2(9) . . ?
C17 C18 C13 117.7(9) . . ?
C17 C18 C37A 125.0(9) . . ?
C20 C19 N1 119.3(7) . . ?
C20 C19 C24 119.8(7) . . ?
C24 C19 N1 120.8(8) . . ?
C19 C20 S2 119.1(6) . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 S2 121.2(6) . . ?
C22 C21 C20 119.5(8) . . ?
C23 C22 C21 120.9(9) . . ?
C22 C23 C24 120.8(9) . . ?
C19 C24 C37B 109.7(14) . . ?
C23 C24 C19 119.0(9) . . ?
C23 C24 C37B 127.6(15) . . ?
C26 C25 N2 119.7(9) . . ?
C26 C25 C30 118.2(10) . . ?
C30 C25 N2 122.1(9) . . ?
C25 C26 S3 119.4(8) . . ?
C25 C26 C27 118.7(10) . . ?
C27 C26 S3 121.9(9) . . ?
C26 C27 C28 119.7(12) . . ?
C29 C28 C27 121.7(13) . . ?
C30 C29 C28 117.9(13) . . ?
C25 C30 C38A 117.0(11) . . ?
C29 C30 C25 123.6(11) . . ?
C29 C30 C38A 119.4(12) . . ?
C32 C31 N2 119.3(7) . . ?
C32 C31 C36 120.6(8) . . ?
C36 C31 N2 120.1(8) . . ?
C31 C32 S3 119.2(7) . . ?
C31 C32 C33 119.3(8) . . ?
C33 C32 S3 121.4(7) . . ?
C34 C33 C32 120.2(9) . . ?
C35 C34 C33 120.7(9) . . ?
C34 C35 C36 120.8(8) . . ?
C31 C36 C38B 121.2(15) . . ?
C35 C36 C31 118.2(8) . . ?
C35 C36 C38B 119.9(15) . . ?
C12' S1' C1' 91.8(4) . . ?
C14' S2' C20' 97.9(4) . . ?
C26' S3' C32' 103.7(5) . . ?
C4' N1' C13' 117.9(7) . . ?
C19' N1' C4' 119.5(7) . . ?
C19' N1' C13' 115.4(7) . . ?
C9' N2' C25' 114.8(7) . . ?
C9' N2' C31' 118.8(6) . . ?
C31' N2' C25' 114.6(7) . . ?
C2' C1' S1' 127.0(6) . . ?
C2' C1' C6' 121.8(8) . . ?
C6' C1' S1' 111.2(7) . . ?
C3' C2' C1' 118.2(8) . . ?
C2' C3' C4' 121.5(8) . . ?
C3' C4' N1' 119.6(8) . . ?
C5' C4' N1' 121.1(7) . . ?
C5' C4' C3' 119.3(7) . . ?
C4' C5' C6' 120.3(8) . . ?
C1' C6' C5' 119.0(8) . . ?
C1' C6' C7' 113.6(7) . . ?
C5' C6' C7' 127.5(8) . . ?
C8' C7' C6' 127.8(7) . . ?
C8' C7' C12' 119.9(8) . . ?
C12' C7' C6' 112.2(8) . . ?
C9' C8' C7' 119.5(8) . . ?
C8' C9' N2' 120.9(7) . . ?
C8' C9' C10' 119.3(8) . . ?
C10' C9' N2' 119.8(8) . . ?
C11' C10' C9' 121.3(9) . . ?
C10' C11' C12' 120.7(8) . . ?
C7' C12' S1' 111.2(7) . . ?
C11' C12' S1' 129.6(6) . . ?
C11' C12' C7' 119.2(8) . . ?
C14' C13' N1' 118.4(8) . . ?
C18' C13' N1' 120.8(7) . . ?
C18' C13' C14' 120.7(8) . . ?
C13' C14' S2' 120.1(7) . . ?
C15' C14' S2' 120.2(7) . . ?
C15' C14' C13' 119.6(8) . . ?
C16' C15' C14' 119.0(8) . . ?
C17' C16' C15' 121.9(9) . . ?
C16' C17' C18' 119.9(9) . . ?
C13' C18' C17' 118.6(8) . . ?
C13' C18' C37' 124.8(8) . . ?
C17' C18' C37' 116.4(9) . . ?
N1' C19' C24' 118.6(9) . . ?
C20' C19' N1' 120.6(10) . . ?
C20' C19' C24' 120.7(10) . . ?
C19' C20' S2' 119.1(8) . . ?
C19' C20' C21' 124.0(11) . . ?
C21' C20' S2' 116.9(9) . . ?
C20' C21' C22' 113.0(11) . . ?
C23' C22' C21' 122.3(11) . . ?
C24' C23' C22' 125.1(12) . . ?
C23' C24' C19' 114.6(11) . . ?
N2' C25' C26' 116.0(7) . . ?
C30' C25' N2' 119.9(8) . . ?
C30' C25' C26' 124.1(8) . . ?
C25' C26' S3' 118.6(6) . . ?
C27' C26' S3' 129.3(8) . . ?
C27' C26' C25' 111.4(8) . . ?
C26' C27' C28' 125.1(10) . . ?
C29' C28' C27' 122.7(10) . . ?
C28' C29' C30' 118.2(10) . . ?
C25' C30' C29' 118.4(9) . . ?
C25' C30' C38' 121.9(9) . . ?
C29' C30' C38' 119.7(9) . . ?
C32' C31' N2' 120.9(8) . . ?
C32' C31' C36' 121.2(10) . . ?
C36' C31' N2' 117.9(8) . . ?
C31' C32' S3' 120.0(8) . . ?
C31' C32' C33' 120.1(9) . . ?
C33' C32' S3' 119.9(7) . . ?
C34' C33' C32' 115.7(10) . . ?
C33' C34' C35' 124.3(11) . . ?
C36' C35' C34' 120.0(11) . . ?
C35' C36' C31' 118.5(11) . . ?
Cl1 C1S Cl3 109.0(5) . . ?
Cl2 C1S Cl1 110.5(5) . . ?
Cl2 C1S Cl3 109.6(6) . . ?
Cl3B C2SB Cl5B 112.5(15) . . ?
Cl4B C2SB Cl3B 112.5(11) . . ?
Cl4B C2SB Cl5B 111.8(13) . . ?
Cl4A C2SA Cl3A 105.1(9) . . ?
Cl5A C2SA Cl3A 109.1(12) . . ?
Cl5A C2SA Cl4A 112.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6744(11) ref 1 0 0 0 1 0 0 0 1
2 0.3256(11) mt_II -1 0 0 0.197 1 0.112 0 0 -1

_twin_special_details            
; Twin law: rotation by 180° about reciprocal axis  (0 1 0)*  
and real axis  [0.098  1.000  0.056]. Deconvoluted using programs RLATT and CELL_NOW 2008/4, 
scaled using TWINABS 2012/1. 
12562 data (   4679 unique ) involve domain  1 only,  mean I/sigma  10.7
12523 data (   4687 unique ) involve domain  2 only,  mean I/sigma   6.4
 9478 data (   4190 unique ) involve   2 domains,     mean I/sigma   8.9
#--------------------------------------------------------------------
34472 total and  13552 unique reflections left after |I-|/su test. 
28582 Corrected reflections written to HKLF5 format file.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, hexane'
_exptl_crystal_preparation       Luminescent
