# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_7-16s488
_database_code_depnum_ccdc_archive 'CCDC 1884007'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_ccdc_polymorph                  'room-temperature phase'

_audit_creation_date             2016-03-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 O2 S3'
_chemical_formula_sum            'C42 H34 N2 O2 S3'
_chemical_formula_weight         694.89
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9638(8)
_cell_length_b                   14.1725(10)
_cell_length_c                   9.5622(6)
_cell_angle_alpha                77.138(2)
_cell_angle_beta                 84.451(2)
_cell_angle_gamma                83.336(3)
_cell_volume                     1696.65(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    190
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8989.
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    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.058
_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°, 10s exposure), every run at a different φ angle.
Crystal to detector distance 3.50 cm.
;

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 0.0030
0.00 0.00 -1.00 0.0270
1.00 0.00 0.00 0.0300
-1.00 0.00 0.00 0.0320
0.00 1.00 0.00 0.1410
0.00 -1.00 0.00 0.1450

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23900
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.126
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      190
_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 0.996
_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                   'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3903
_reflns_number_total             6043
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.105
_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)+(0.0440P)²+0.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          
; High-temperature phase of 16srv065.
 The iso-propyl group H₃C(41)C(40)HC(42)H₃ is disordered 
between two positions with occupancies refined to 0.620(6) (A) 
and 0.380(6) (B). Ordered methyl groups were refined as rigid bodies 
rotating around C---C bonds. Other H atoms: riding model.
;

_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
 C41B-C40A \\sim C40A-C41A \\sim C42B-C40A \\sim C40A-C42A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C40B) = Uiso(C40A)
4. Others
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C40A(H40A), C40B(H40B)
5.b Me refined with riding coordinates:
 C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C), C41B(H41D,H41E,H41F), C42B(H42D,
 H42E,H42F)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 -0.01328(5) 0.54881(5) 0.23310(8) 0.02908(19) Uani 1 1 d . . . . .
S2 S 0.55482(6) 0.75933(6) 0.45426(10) 0.0483(3) Uani 1 1 d . . . . .
S3 S 0.33780(7) -0.03847(5) 0.50830(9) 0.0420(2) Uani 1 1 d . . . . .
O1 O -0.09594(14) 0.56173(15) 0.3400(2) 0.0420(5) Uani 1 1 d . . . . .
O2 O -0.03477(15) 0.58410(14) 0.0856(2) 0.0422(5) Uani 1 1 d . . . . .
N1 N 0.37976(17) 0.65809(16) 0.3919(2) 0.0312(6) Uani 1 1 d . . . . .
N2 N 0.20916(16) 0.15565(15) 0.3978(2) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.10101(19) 0.59354(19) 0.2703(3) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.1179(2) 0.68949(19) 0.2544(3) 0.0267(6) Uani 1 1 d . . . . .
H2 H 0.0658 0.7396 0.2186 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2117(2) 0.71296(19) 0.2908(3) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.2842(2) 0.6358(2) 0.3464(3) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.2664(2) 0.5394(2) 0.3629(3) 0.0299(7) Uani 1 1 d . . . . .
H5 H 0.3168 0.4888 0.4026 0.036 Uiso 1 1 calc R . . . .
C6 C 0.1741(2) 0.51727(19) 0.3207(3) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.14136(19) 0.42140(19) 0.3202(3) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.1955(2) 0.33111(19) 0.3600(3) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.2624 0.3253 0.3955 0.032 Uiso 1 1 calc R . . . .
C9 C 0.15169(19) 0.24889(19) 0.3479(3) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.0552(2) 0.2533(2) 0.2926(3) 0.0299(7) Uani 1 1 d . . . . .
C11 C 0.0007(2) 0.3457(2) 0.2542(3) 0.0303(7) Uani 1 1 d . . . . .
H11 H -0.0658 0.3522 0.2173 0.036 Uiso 1 1 calc R . . . .
C12 C 0.04324(19) 0.42637(19) 0.2700(3) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.3783(2) 0.6664(2) 0.5374(3) 0.0342(7) Uani 1 1 d . . . . .
C14 C 0.2986(2) 0.6333(2) 0.6387(3) 0.0443(8) Uani 1 1 d . . . . .
H14 H 0.2445 0.6026 0.6118 0.053 Uiso 1 1 calc R . . . .
C15 C 0.2983(3) 0.6453(3) 0.7795(4) 0.0531(9) Uani 1 1 d . . . . .
H15 H 0.2435 0.6231 0.8481 0.064 Uiso 1 1 calc R . . . .
C16 C 0.3765(3) 0.6888(3) 0.8201(4) 0.0573(10) Uani 1 1 d . . . . .
H16 H 0.3749 0.6980 0.9157 0.069 Uiso 1 1 calc R . . . .
C17 C 0.4570(3) 0.7190(2) 0.7224(4) 0.0518(10) Uani 1 1 d . . . . .
H17 H 0.5122 0.7470 0.7516 0.062 Uiso 1 1 calc R . . . .
C18 C 0.4583(2) 0.7089(2) 0.5811(3) 0.0398(8) Uani 1 1 d . . . . .
C19 C 0.4741(2) 0.6400(2) 0.3111(3) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.4824(2) 0.5903(2) 0.2004(3) 0.0405(8) Uani 1 1 d . . . . .
H20 H 0.4224 0.5659 0.1773 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5763(2) 0.5755(2) 0.1229(4) 0.0500(9) Uani 1 1 d . . . . .
H21 H 0.5794 0.5434 0.0451 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6654(2) 0.6069(2) 0.1576(4) 0.0549(10) Uani 1 1 d . . . . .
H22 H 0.7306 0.5939 0.1075 0.066 Uiso 1 1 calc R . . . .
C23 C 0.6581(2) 0.6572(2) 0.2659(4) 0.0479(9) Uani 1 1 d . . . . .
H23 H 0.7191 0.6787 0.2909 0.058 Uiso 1 1 calc R . . . .
C24 C 0.5642(2) 0.6770(2) 0.3391(3) 0.0377(8) Uani 1 1 d . . . . .
C25 C 0.2106(2) 0.12488(19) 0.5502(3) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.1528(2) 0.1778(2) 0.6412(3) 0.0338(7) Uani 1 1 d . . . . .
H26 H 0.1116 0.2358 0.6015 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1540(2) 0.1479(2) 0.7887(3) 0.0419(8) Uani 1 1 d . . . . .
H27 H 0.1134 0.1852 0.8490 0.050 Uiso 1 1 calc R . . . .
C28 C 0.2133(2) 0.0646(2) 0.8492(3) 0.0422(8) Uani 1 1 d . . . . .
H28 H 0.2147 0.0444 0.9507 0.051 Uiso 1 1 calc R . . . .
C29 C 0.2707(2) 0.0111(2) 0.7601(3) 0.0359(7) Uani 1 1 d . . . . .
H29 H 0.3120 -0.0465 0.8008 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2692(2) 0.0397(2) 0.6122(3) 0.0293(7) Uani 1 1 d . . . . .
C31 C 0.2939(2) 0.12914(19) 0.3037(3) 0.0255(6) Uani 1 1 d . . . . .
C32 C 0.3106(2) 0.1844(2) 0.1653(3) 0.0332(7) Uani 1 1 d . . . . .
H32 H 0.2647 0.2406 0.1326 0.040 Uiso 1 1 calc R . . . .
C33 C 0.3938(2) 0.1581(2) 0.0744(3) 0.0385(8) Uani 1 1 d . . . . .
H33 H 0.4030 0.1957 -0.0207 0.046 Uiso 1 1 calc R . . . .
C34 C 0.4617(2) 0.0798(2) 0.1192(3) 0.0385(8) Uani 1 1 d . . . . .
H34 H 0.5195 0.0638 0.0570 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4469(2) 0.0233(2) 0.2558(3) 0.0366(8) Uani 1 1 d . . . . .
H35 H 0.4955 -0.0310 0.2878 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3614(2) 0.0452(2) 0.3468(3) 0.0299(7) Uani 1 1 d . . . . .
C37 C 0.2365(2) 0.8177(2) 0.2660(3) 0.0321(7) Uani 1 1 d . . . . .
H37 H 0.2712 0.8248 0.3516 0.039 Uiso 1 1 calc R . . . .
C38 C 0.3131(2) 0.8414(2) 0.1346(3) 0.0417(8) Uani 1 1 d . . . . .
H38A H 0.3779 0.7987 0.1503 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.3280 0.9093 0.1194 0.063 Uiso 1 1 calc GR . . . .
H38C H 0.2827 0.8314 0.0497 0.063 Uiso 1 1 calc GR . . . .
C39 C 0.1407(2) 0.8919(2) 0.2490(4) 0.0450(8) Uani 1 1 d . . . . .
H39A H 0.1112 0.8937 0.1578 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.1609 0.9564 0.2495 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.0887 0.8733 0.3289 0.068 Uiso 1 1 calc GR . . . .
C40A C 0.0163(5) 0.1630(5) 0.2573(5) 0.0310(10) Uiso 0.620(6) 1 d D . P A 1
H40A H 0.0800 0.1195 0.2380 0.037 Uiso 0.620(6) 1 calc R . P A 1
C41A C -0.0440(5) 0.1812(4) 0.1263(5) 0.0506(18) Uani 0.620(6) 1 d D . P A 1
H41A H -0.0035 0.2171 0.0437 0.076 Uiso 0.620(6) 1 calc R . P A 1
H41B H -0.0576 0.1189 0.1068 0.076 Uiso 0.620(6) 1 calc R . P A 1
H41C H -0.1102 0.2195 0.1427 0.076 Uiso 0.620(6) 1 calc R . P A 1
C42A C -0.0409(6) 0.1087(5) 0.3866(6) 0.076(3) Uani 0.620(6) 1 d D . P A 1
H42A H 0.0011 0.0984 0.4695 0.114 Uiso 0.620(6) 1 calc R . P A 1
H42B H -0.1071 0.1462 0.4058 0.114 Uiso 0.620(6) 1 calc R . P A 1
H42C H -0.0545 0.0456 0.3699 0.114 Uiso 0.620(6) 1 calc R . P A 1
C40B C 0.0066(8) 0.1624(8) 0.2983(11) 0.0310(10) Uiso 0.380(6) 1 d . . P A 2
H40B H 0.0418 0.1073 0.3674 0.037 Uiso 0.380(6) 1 calc R . P A 2
C41B C 0.0320(7) 0.1467(6) 0.1364(8) 0.038(2) Uiso 0.380(6) 1 d D . P A 2
H41D H 0.1074 0.1441 0.1126 0.058 Uiso 0.380(6) 1 calc R . P A 2
H41E H 0.0070 0.0856 0.1286 0.058 Uiso 0.380(6) 1 calc R . P A 2
H41F H -0.0029 0.2009 0.0695 0.058 Uiso 0.380(6) 1 calc R . P A 2
C42B C -0.1075(6) 0.1659(7) 0.3294(10) 0.044(3) Uiso 0.380(6) 1 d D . P A 2
H42D H -0.1305 0.1022 0.3305 0.066 Uiso 0.380(6) 1 calc R . P A 2
H42E H -0.1261 0.1824 0.4235 0.066 Uiso 0.380(6) 1 calc R . P A 2
H42F H -0.1417 0.2153 0.2550 0.066 Uiso 0.380(6) 1 calc R . P A 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 O1 1.432(2) . ?
S1 O2 1.431(2) . ?
S1 C1 1.773(3) . ?
S1 C12 1.776(3) . ?
S2 C18 1.754(3) . ?
S2 C24 1.761(3) . ?
S3 C30 1.759(3) . ?
S3 C36 1.750(3) . ?
N1 C4 1.443(3) . ?
N1 C13 1.420(4) . ?
N1 C19 1.412(3) . ?
N2 C9 1.445(3) . ?
N2 C25 1.426(3) . ?
N2 C31 1.422(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.384(3) . ?
C2 C3 1.391(4) . ?
C3 C4 1.401(4) . ?
C3 C37 1.518(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.471(4) . ?
C7 C8 1.379(4) . ?
C7 C12 1.391(3) . ?
C8 C9 1.385(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.403(4) . ?
C10 C40A 1.544(7) . ?
C10 C40B 1.487(11) . ?
C11 C12 1.369(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.374(5) . ?
C16 C17 1.371(5) . ?
C17 C18 1.388(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.405(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.372(5) . ?
C23 C24 1.376(4) . ?
C25 C26 1.384(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.375(4) . ?
C28 C29 1.374(4) . ?
C29 C30 1.384(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.351(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.392(4) . ?
C37 C38 1.525(4) . ?
C37 C39 1.528(4) . ?
C40A C41A 1.499(7) . ?
C40A C42A 1.484(8) . ?
C40B C41B 1.610(12) . ?
C40B C42B 1.478(12) . ?

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
O1 S1 C1 110.44(12) . . ?
O1 S1 C12 109.66(12) . . ?
O2 S1 O1 117.44(12) . . ?
O2 S1 C1 110.86(12) . . ?
O2 S1 C12 113.06(12) . . ?
C1 S1 C12 92.65(12) . . ?
C18 S2 C24 99.08(14) . . ?
C36 S3 C30 99.94(13) . . ?
C13 N1 C4 116.4(2) . . ?
C19 N1 C4 119.0(2) . . ?
C19 N1 C13 121.4(2) . . ?
C25 N2 C9 115.2(2) . . ?
C31 N2 C9 115.8(2) . . ?
C31 N2 C25 121.7(2) . . ?
C2 C1 S1 126.6(2) . . ?
C2 C1 C6 122.9(2) . . ?
C6 C1 S1 110.5(2) . . ?
C1 C2 C3 119.8(2) . . ?
C2 C3 C4 117.3(2) . . ?
C2 C3 C37 121.6(2) . . ?
C4 C3 C37 121.1(2) . . ?
C3 C4 N1 118.4(2) . . ?
C5 C4 N1 118.9(2) . . ?
C5 C4 C3 122.6(2) . . ?
C4 C5 C6 119.3(2) . . ?
C1 C6 C5 118.0(2) . . ?
C1 C6 C7 113.2(2) . . ?
C5 C6 C7 128.8(2) . . ?
C8 C7 C6 128.5(2) . . ?
C8 C7 C12 118.2(2) . . ?
C12 C7 C6 113.3(2) . . ?
C7 C8 C9 119.6(2) . . ?
C8 C9 N2 117.5(2) . . ?
C8 C9 C10 122.6(2) . . ?
C10 C9 N2 119.9(2) . . ?
C9 C10 C11 117.0(2) . . ?
C9 C10 C40A 121.5(3) . . ?
C9 C10 C40B 120.1(5) . . ?
C11 C10 C40A 121.1(3) . . ?
C11 C10 C40B 122.2(5) . . ?
C12 C11 C10 120.1(2) . . ?
C7 C12 S1 110.1(2) . . ?
C11 C12 S1 127.5(2) . . ?
C11 C12 C7 122.4(2) . . ?
C14 C13 N1 121.7(3) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 N1 119.7(3) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 120.6(4) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 C18 120.5(3) . . ?
C13 C18 S2 120.0(2) . . ?
C17 C18 S2 119.4(3) . . ?
C17 C18 C13 120.3(3) . . ?
C20 C19 N1 123.3(3) . . ?
C20 C19 C24 117.5(3) . . ?
C24 C19 N1 119.1(3) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 120.6(3) . . ?
C23 C22 C21 118.7(3) . . ?
C22 C23 C24 121.4(3) . . ?
C19 C24 S2 119.9(2) . . ?
C23 C24 S2 119.4(2) . . ?
C23 C24 C19 120.3(3) . . ?
C26 C25 N2 121.1(2) . . ?
C26 C25 C30 117.9(3) . . ?
C30 C25 N2 120.9(3) . . ?
C27 C26 C25 121.1(3) . . ?
C28 C27 C26 120.7(3) . . ?
C29 C28 C27 118.7(3) . . ?
C28 C29 C30 121.1(3) . . ?
C25 C30 S3 122.1(2) . . ?
C29 C30 S3 117.5(2) . . ?
C29 C30 C25 120.4(3) . . ?
C32 C31 N2 121.1(2) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 N2 120.8(2) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 119.8(3) . . ?
C34 C35 C36 120.5(3) . . ?
C31 C36 S3 122.1(2) . . ?
C35 C36 S3 118.0(2) . . ?
C35 C36 C31 119.8(3) . . ?
C3 C37 C38 110.3(2) . . ?
C3 C37 C39 113.9(2) . . ?
C38 C37 C39 109.4(2) . . ?
C41A C40A C10 115.9(5) . . ?
C42A C40A C10 109.6(4) . . ?
C42A C40A C41A 112.2(5) . . ?
C10 C40B C41B 102.0(7) . . ?
C42B C40B C10 116.9(8) . . ?
C42B C40B C41B 107.6(7) . . ?

_shelx_SHELXL_version_number     2014/7
_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: DCM/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_6-15s293
_database_code_depnum_ccdc_archive 'CCDC 1884010'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H26 N2 O2 S3'
_chemical_formula_sum            'C38 H26 N2 O2 S3'
_chemical_formula_weight         638.79
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7268(8)
_cell_length_b                   13.2586(11)
_cell_length_c                   13.8335(12)
_cell_angle_alpha                79.822(3)
_cell_angle_beta                 75.146(3)
_cell_angle_gamma                73.305(3)
_cell_volume                     1472.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker, 2014) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9294.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_special_details           
; Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 170 narrow-frame ω-scans (scan 
width 1.0°, 40s exposure), every run at a different φ angle.
Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23441
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3435
_reflns_number_total             5185
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.014
_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)+(0.0368P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          
; Methyl group C(37)H₃ was treated as ideally disordered, C(38)₃ as a rigid 
 body rotating around the C---C bond, with a common refined U(iso) for three H 
 atoms. Other H atoms - riding (constr).  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(1)
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35)
3.b Disordered Me refined with riding coordinates:
 C37(H37A,H37B,H37C,H37D,H37E,H37F)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.25198(9) 0.04485(6) 0.44584(5) 0.01319(19) Uani 1 1 d . . . . .
S2 S 0.20216(10) 0.21549(6) 1.05430(6) 0.0223(2) Uani 1 1 d . . . . .
S3 S 0.59950(9) 0.62616(6) 0.22688(6) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.3776(2) -0.05037(14) 0.42325(14) 0.0201(5) Uani 1 1 d . . . . .
O2 O 0.1007(2) 0.06025(15) 0.41520(14) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.1955(3) 0.14201(17) 0.85667(16) 0.0139(6) Uani 1 1 d . . . . .
N2 N 0.4850(3) 0.43574(17) 0.33935(17) 0.0146(6) Uani 1 1 d . . . . .
C1 C 0.2214(3) 0.0634(2) 0.5734(2) 0.0112(6) Uani 1 1 d . . . . .
C2 C 0.1739(3) -0.0042(2) 0.6564(2) 0.0139(7) Uani 1 1 d . . . . .
H2 H 0.147372 -0.066527 0.648632 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1652(3) 0.0203(2) 0.7523(2) 0.0151(7) Uani 1 1 d . . . . .
C4 C 0.1993(3) 0.1147(2) 0.7595(2) 0.0134(7) Uani 1 1 d . . . . .
C5 C 0.2468(3) 0.1821(2) 0.6751(2) 0.0147(7) Uani 1 1 d . . . . .
H5 H 0.268878 0.246055 0.682565 0.018 Uiso 1 1 calc R . . . .
C6 C 0.2616(3) 0.1558(2) 0.5809(2) 0.0120(6) Uani 1 1 d . . . . .
C7 C 0.3234(3) 0.2103(2) 0.4823(2) 0.0130(6) Uani 1 1 d . . . . .
C8 C 0.3781(3) 0.3019(2) 0.4619(2) 0.0148(7) Uani 1 1 d . . . . .
H8 H 0.382306 0.336681 0.515267 0.018 Uiso 1 1 calc R . . . .
C9 C 0.4266(3) 0.3420(2) 0.3627(2) 0.0133(7) Uani 1 1 d . . . . .
C10 C 0.4259(3) 0.2920(2) 0.2817(2) 0.0136(7) Uani 1 1 d . . . . .
C11 C 0.3759(3) 0.1981(2) 0.3031(2) 0.0139(7) Uani 1 1 d . . . . .
H11 H 0.376247 0.161162 0.250043 0.017 Uiso 1 1 calc R . . . .
C12 C 0.3259(3) 0.1594(2) 0.4020(2) 0.0112(6) Uani 1 1 d . . . . .
C13 C 0.3524(3) 0.1229(2) 0.8787(2) 0.0137(7) Uani 1 1 d . . . . .
C14 C 0.4922(4) 0.0688(2) 0.8161(2) 0.0160(7) Uani 1 1 d . . . . .
H14 H 0.481606 0.043627 0.758572 0.019 Uiso 1 1 calc R . . . .
C15 C 0.6463(4) 0.0504(2) 0.8352(2) 0.0196(7) Uani 1 1 d . . . . .
H15 H 0.739899 0.012843 0.791292 0.024 Uiso 1 1 calc R . . . .
C16 C 0.6636(4) 0.0868(2) 0.9182(2) 0.0207(7) Uani 1 1 d . . . . .
H16 H 0.769088 0.075384 0.931644 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5261(4) 0.1398(2) 0.9814(2) 0.0196(7) Uani 1 1 d . . . . .
H17 H 0.537868 0.165426 1.038345 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3717(3) 0.1565(2) 0.9640(2) 0.0148(7) Uani 1 1 d . . . . .
C19 C 0.0630(3) 0.2272(2) 0.8928(2) 0.0162(7) Uani 1 1 d . . . . .
C20 C -0.0684(4) 0.2676(2) 0.8455(2) 0.0189(7) Uani 1 1 d . . . . .
H20 H -0.068605 0.237993 0.787887 0.023 Uiso 1 1 calc R . . . .
C21 C -0.1991(4) 0.3503(2) 0.8810(2) 0.0223(7) Uani 1 1 d . . . . .
H21 H -0.288984 0.375171 0.848679 0.027 Uiso 1 1 calc R . . . .
C22 C -0.1991(4) 0.3966(2) 0.9628(2) 0.0229(8) Uani 1 1 d . . . . .
H22 H -0.286169 0.455090 0.985455 0.027 Uiso 1 1 calc R . . . .
C23 C -0.0702(4) 0.3563(2) 1.0115(2) 0.0213(7) Uani 1 1 d . . . . .
H23 H -0.069501 0.387475 1.068097 0.026 Uiso 1 1 calc R . . . .
C24 C 0.0575(3) 0.2714(2) 0.9787(2) 0.0169(7) Uani 1 1 d . . . . .
C25 C 0.6575(3) 0.4208(2) 0.3139(2) 0.0145(7) Uani 1 1 d . . . . .
C26 C 0.7626(4) 0.3223(2) 0.3336(2) 0.0194(7) Uani 1 1 d . . . . .
H26 H 0.718387 0.264249 0.365959 0.023 Uiso 1 1 calc R . . . .
C27 C 0.9307(4) 0.3081(2) 0.3067(2) 0.0225(7) Uani 1 1 d . . . . .
H27 H 1.000969 0.239897 0.318977 0.027 Uiso 1 1 calc R . . . .
C28 C 0.9971(4) 0.3920(2) 0.2622(2) 0.0238(8) Uani 1 1 d . . . . .
H28 H 1.112650 0.382108 0.244566 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8943(4) 0.4906(2) 0.2435(2) 0.0200(7) Uani 1 1 d . . . . .
H29 H 0.939362 0.549257 0.214790 0.024 Uiso 1 1 calc R . . . .
C30 C 0.7259(3) 0.5046(2) 0.2664(2) 0.0159(7) Uani 1 1 d . . . . .
C31 C 0.3768(3) 0.5342(2) 0.3661(2) 0.0136(7) Uani 1 1 d . . . . .
C32 C 0.2221(4) 0.5432(2) 0.4286(2) 0.0213(7) Uani 1 1 d . . . . .
H32 H 0.184166 0.481354 0.454839 0.026 Uiso 1 1 calc R . . . .
C33 C 0.1231(4) 0.6408(2) 0.4528(2) 0.0247(8) Uani 1 1 d . . . . .
H33 H 0.016864 0.645243 0.494508 0.030 Uiso 1 1 calc R . . . .
C34 C 0.1747(4) 0.7318(2) 0.4180(2) 0.0247(8) Uani 1 1 d . . . . .
H34 H 0.107326 0.798301 0.437804 0.030 Uiso 1 1 calc R . . . .
C35 C 0.3258(4) 0.7248(2) 0.3541(2) 0.0201(7) Uani 1 1 d . . . . .
H35 H 0.362869 0.787185 0.329255 0.024 Uiso 1 1 calc R . . . .
C36 C 0.4243(3) 0.6281(2) 0.3255(2) 0.0151(7) Uani 1 1 d . . . . .
C37 C 0.1257(4) -0.0565(2) 0.8440(2) 0.0185(7) Uani 1 1 d . . . . .
H37A H 0.105470 -0.117696 0.823278 0.022 Uiso 0.5 1 calc R . P . .
H37B H 0.218324 -0.080493 0.877387 0.022 Uiso 0.5 1 calc R . P . .
H37C H 0.027728 -0.021260 0.890604 0.022 Uiso 0.5 1 calc R . P . .
H37D H 0.128878 -0.028603 0.904235 0.022 Uiso 0.5 1 calc R . P . .
H37E H 0.016024 -0.065806 0.850126 0.022 Uiso 0.5 1 calc R . P . .
H37F H 0.206620 -0.125039 0.836908 0.022 Uiso 0.5 1 calc R . P . .
C38 C 0.4785(4) 0.3373(2) 0.1748(2) 0.0205(7) Uani 1 1 d . . . . .
H38A H 0.597409 0.310934 0.152184 0.040(6) Uiso 1 1 calc GR . . . .
H38B H 0.449537 0.414771 0.170783 0.040(6) Uiso 1 1 calc GR . . . .
H38C H 0.422971 0.315716 0.131700 0.040(6) 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 O1 1.4358(19) . ?
S1 O2 1.4368(19) . ?
S1 C1 1.767(3) . ?
S1 C12 1.768(3) . ?
S2 C18 1.759(3) . ?
S2 C24 1.761(3) . ?
S3 C30 1.757(3) . ?
S3 C36 1.766(3) . ?
N1 C4 1.442(3) . ?
N1 C13 1.421(3) . ?
N1 C19 1.420(3) . ?
N2 C9 1.430(3) . ?
N2 C25 1.418(3) . ?
N2 C31 1.420(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.392(4) . ?
C3 C37 1.512(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.373(4) . ?
C6 C7 1.474(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.394(4) . ?
C10 C38 1.501(4) . ?
C11 C12 1.379(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.397(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.379(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.378(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.384(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.381(4) . ?
C29 C30 1.386(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.402(4) . ?
C32 C33 1.376(4) . ?
C33 C34 1.374(4) . ?
C34 C35 1.375(4) . ?
C35 C36 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 117.70(12) . . ?
O1 S1 C1 110.06(12) . . ?
O1 S1 C12 111.90(12) . . ?
O2 S1 C1 112.66(12) . . ?
O2 S1 C12 108.89(12) . . ?
C1 S1 C12 92.92(13) . . ?
C18 S2 C24 100.29(14) . . ?
C30 S3 C36 98.90(13) . . ?
C13 N1 C4 114.3(2) . . ?
C19 N1 C4 115.7(2) . . ?
C19 N1 C13 121.8(2) . . ?
C25 N2 C9 116.5(2) . . ?
C25 N2 C31 121.7(2) . . ?
C31 N2 C9 119.8(2) . . ?
C2 C1 S1 126.8(2) . . ?
C2 C1 C6 122.6(2) . . ?
C6 C1 S1 110.4(2) . . ?
C1 C2 C3 119.1(2) . . ?
C2 C3 C37 120.1(2) . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 C37 121.9(2) . . ?
C3 C4 N1 120.0(2) . . ?
C5 C4 N1 117.8(2) . . ?
C5 C4 C3 122.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C1 C6 C7 113.0(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 128.6(2) . . ?
C8 C7 C6 128.5(3) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 C6 113.0(2) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 N2 120.4(3) . . ?
C8 C9 C10 122.3(3) . . ?
C10 C9 N2 117.3(2) . . ?
C9 C10 C38 121.2(2) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C38 120.7(3) . . ?
C12 C11 C10 119.3(3) . . ?
C7 C12 S1 110.6(2) . . ?
C11 C12 S1 126.8(2) . . ?
C11 C12 C7 122.6(3) . . ?
C14 C13 N1 120.8(2) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 N1 121.6(2) . . ?
C15 C14 C13 121.9(3) . . ?
C16 C15 C14 119.7(3) . . ?
C17 C16 C15 119.1(3) . . ?
C16 C17 C18 121.5(3) . . ?
C13 C18 S2 121.7(2) . . ?
C17 C18 S2 118.2(2) . . ?
C17 C18 C13 120.1(3) . . ?
C20 C19 N1 121.0(2) . . ?
C20 C19 C24 117.7(3) . . ?
C24 C19 N1 121.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 119.0(3) . . ?
C24 C23 C22 120.9(3) . . ?
C19 C24 S2 121.7(2) . . ?
C23 C24 S2 117.5(2) . . ?
C23 C24 C19 120.6(3) . . ?
C26 C25 N2 121.2(2) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 N2 120.5(3) . . ?
C27 C26 C25 120.7(3) . . ?
C28 C27 C26 120.5(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C29 C30 120.4(3) . . ?
C25 C30 S3 119.9(2) . . ?
C29 C30 S3 119.4(2) . . ?
C29 C30 C25 120.5(3) . . ?
C32 C31 N2 123.2(2) . . ?
C32 C31 C36 117.6(3) . . ?
C36 C31 N2 119.2(2) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 121.4(3) . . ?
C33 C34 C35 118.7(3) . . ?
C34 C35 C36 120.7(3) . . ?
C31 C36 S3 120.3(2) . . ?
C35 C36 S3 118.7(2) . . ?
C35 C36 C31 120.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C18 S2 4.9(4) . . . . ?
N1 C19 C24 S2 -6.8(4) . . . . ?
N2 C25 C30 S3 -6.1(4) . . . . ?
N2 C31 C36 S3 10.4(4) . . . . ?
C3 C4 N1 C13 101.3(3) . . . . ?
C3 C4 N1 C19 -109.4(3) . . . . ?
C5 C4 N1 C13 -75.1(3) . . . . ?
C5 C4 N1 C19 74.2(3) . . . . ?
C8 C9 N2 C25 98.5(3) . . . . ?
C8 C9 N2 C31 -65.8(4) . . . . ?
C10 C9 N2 C25 -79.6(3) . . . . ?
C10 C9 N2 C31 116.1(3) . . . . ?
C13 C18 S2 C24 -27.5(3) . . . . ?
C14 C13 N1 C4 -8.5(4) . . . . ?
C14 C13 N1 C19 -155.7(3) . . . . ?
C14 C13 C18 S2 -174.4(2) . . . . ?
C14 C13 C18 C17 2.8(4) . . . . ?
C17 C18 S2 C24 155.3(2) . . . . ?
C17 C18 C13 N1 -177.9(2) . . . . ?
C18 C13 N1 C4 172.3(2) . . . . ?
C18 C13 N1 C19 25.1(4) . . . . ?
C19 C24 S2 C18 28.4(3) . . . . ?
C20 C19 N1 C4 11.1(4) . . . . ?
C20 C19 N1 C13 157.9(2) . . . . ?
C20 C19 C24 S2 171.3(2) . . . . ?
C23 C24 S2 C18 -156.5(2) . . . . ?
C23 C24 C19 N1 178.3(3) . . . . ?
C23 C24 C19 C20 -3.6(4) . . . . ?
C24 C19 N1 C4 -170.8(2) . . . . ?
C24 C19 N1 C13 -24.0(4) . . . . ?
C25 C30 S3 C36 35.2(2) . . . . ?
C26 C25 N2 C9 -14.7(4) . . . . ?
C26 C25 N2 C31 149.3(3) . . . . ?
C26 C25 C30 S3 172.6(2) . . . . ?
C29 C30 S3 C36 -149.4(2) . . . . ?
C29 C30 C25 N2 178.6(3) . . . . ?
C29 C30 C25 C26 -2.7(4) . . . . ?
C30 C25 N2 C9 163.9(3) . . . . ?
C30 C25 N2 C31 -32.1(4) . . . . ?
C31 C36 S3 C30 -37.6(3) . . . . ?
C32 C31 N2 C9 10.7(4) . . . . ?
C32 C31 N2 C25 -152.8(3) . . . . ?
C32 C31 C36 S3 -167.4(2) . . . . ?
C32 C31 C36 C35 5.6(4) . . . . ?
C35 C36 S3 C30 149.3(2) . . . . ?
C35 C36 C31 N2 -176.6(2) . . . . ?
C36 C31 N2 C9 -167.1(2) . . . . ?
C36 C31 N2 C25 29.4(4) . . . . ?


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CD2Cl2'
_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_8-16s487
_database_code_depnum_ccdc_archive 'CCDC 1884009'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 N2 O2 S3, C Cl3 D'
_chemical_formula_sum            'C45 H38 Cl3 D N2 O2 S3'
_chemical_formula_weight         843.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.1418 0.1507 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.6155(19)
_cell_length_b                   31.336(8)
_cell_length_c                   8.892(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.991(5)
_cell_angle_gamma                90
_cell_volume                     2006.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9617
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      35.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
wR2(int) was 0.1572 before and 0.1101 after correction.
The Ratio of minimum to maximum transmission is 0.6492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_measurement_device_type  
'Dectris Pilatus 2M pixel-array photon-counting detector'
_diffrn_measurement_device       'dual air-bearing fixed-χ diffractometer'
_diffrn_measurement_method       'thin-slice φ and ω scans'
_diffrn_radiation_monochromator  'double crystal silicon 111'
_diffrn_radiation_type           'synchrotron '
_diffrn_radiation_source         
'undulator, Beamline I19, Diamond Light Source, RAL'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20383
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.520
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3922
_reflns_number_gt                3441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'Diamond I19 EH1 GDA (Allan et al., 2017), DIALS (Winter et al., 2018)'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS, 2005-2017)'
_computing_data_reduction        
'cbf_to_sfrm.py (Johnson & Probert, 2016), SAINT V8.38A (Bruker AXS, 2017)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015a)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; The methyl-phenothiazine moiety is disordered between two 
 orientations with methyl group on different sides of the dibenzothiophene 
 plane, refined with geometries restrained to similarity (SAME). Their 
 occupancies refined to 0.898(3) and 0.102(3). The minor orientation is 
 labelled B. The CDCl₃ molecule is disordered between two positions related 
 by a mirror plane, Cl(1) lying on this plane and belonging to both positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1352P)²+4.6037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3922
_refine_ls_number_parameters     327
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2703
_refine_ls_wR_factor_gt          0.2634
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.94159(17) 0.750000 0.78073(18) 0.0301(4) Uani 1 2 d S T P . .
O1 O 1.0606(6) 0.750000 0.9446(6) 0.0521(13) Uani 1 2 d S T P . .
O2 O 1.0326(6) 0.750000 0.6613(6) 0.0438(11) Uani 1 2 d S T P . .
C1 C 0.7733(5) 0.70911(10) 0.7454(5) 0.0250(8) Uani 1 1 d . . . . .
C2 C 0.7983(5) 0.66590(11) 0.7294(5) 0.0268(8) Uani 1 1 d . . . . .
H2 H 0.919103 0.654915 0.744269 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6466(5) 0.63852(10) 0.6915(4) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.4713(5) 0.65553(11) 0.6806(5) 0.0250(8) Uani 1 1 d D . . . .
C5 C 0.4513(5) 0.69935(11) 0.7024(5) 0.0259(8) Uani 1 1 d . . . . .
H5 H 0.333876 0.710434 0.698854 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6006(5) 0.72640(10) 0.7289(4) 0.0247(8) Uani 1 1 d . . . . .
C7 C 0.6723(5) 0.59220(11) 0.6548(5) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.547554 0.578220 0.624135 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7418(10) 0.58882(16) 0.5140(7) 0.0585(14) Uani 1 1 d . . . . .
H8A H 0.652001 0.602269 0.421097 0.088 Uiso 1 1 d R U . . .
H8B H 0.756223 0.558654 0.490895 0.088 Uiso 1 1 d R U . . .
H8C H 0.861979 0.603284 0.538535 0.088 Uiso 1 1 d R U . . .
C9 C 0.7985(9) 0.56862(14) 0.7988(7) 0.0564(14) Uani 1 1 d . . . . .
H9A H 0.923349 0.580992 0.829538 0.085 Uiso 1 1 d R U . . .
H9B H 0.804585 0.538354 0.772587 0.085 Uiso 1 1 d R U . . .
H9C H 0.749197 0.571261 0.887438 0.085 Uiso 1 1 d R U . . .
S2 S 0.21693(17) 0.54306(3) 0.47222(16) 0.0383(4) Uani 0.898(3) 1 d D . P A 1
N1 N 0.3086(6) 0.62937(12) 0.6384(8) 0.0264(8) Uani 0.898(3) 1 d D . P A 1
C10 C 0.3611(12) 0.6444(3) 0.9763(7) 0.0419(15) Uani 0.898(3) 1 d D . P A 1
H10A H 0.490337 0.653294 0.997373 0.063 Uiso 0.898(3) 1 d R U P A 1
H10B H 0.333719 0.643385 1.076542 0.063 Uiso 0.898(3) 1 d R U P A 1
H10C H 0.278050 0.664927 0.904191 0.063 Uiso 0.898(3) 1 d R U P A 1
C11 C 0.3004(5) 0.59456(12) 0.7380(6) 0.0275(9) Uani 0.898(3) 1 d D . P A 1
C12 C 0.2550(6) 0.55376(14) 0.6756(6) 0.0328(10) Uani 0.898(3) 1 d D . P A 1
C13 C 0.2482(7) 0.51894(15) 0.7719(7) 0.0414(11) Uani 0.898(3) 1 d D . P A 1
H13 H 0.213844 0.491433 0.727068 0.050 Uiso 0.898(3) 1 calc R U P A 1
C14 C 0.2919(8) 0.52534(17) 0.9319(7) 0.0483(12) Uani 0.898(3) 1 d D . P A 1
H14 H 0.295744 0.501680 0.999678 0.058 Uiso 0.898(3) 1 calc R U P A 1
C15 C 0.3306(8) 0.56565(19) 0.9963(7) 0.0438(12) Uani 0.898(3) 1 d D . P A 1
H15 H 0.356997 0.569363 1.107477 0.053 Uiso 0.898(3) 1 calc R U P A 1
C16 C 0.3317(6) 0.60123(15) 0.9014(6) 0.0351(10) Uani 0.898(3) 1 d D . P A 1
C17 C 0.1833(6) 0.63034(14) 0.4786(6) 0.0306(9) Uani 0.898(3) 1 d D . P A 1
C18 C 0.1313(6) 0.59299(14) 0.3912(6) 0.0342(10) Uani 0.898(3) 1 d D . P A 1
C19 C 0.0093(8) 0.5944(2) 0.2345(6) 0.0462(12) Uani 0.898(3) 1 d D . P A 1
H19 H -0.029341 0.568639 0.176865 0.055 Uiso 0.898(3) 1 calc R U P A 1
C20 C -0.0543(9) 0.6328(2) 0.1642(7) 0.0578(15) Uani 0.898(3) 1 d D . P A 1
H20 H -0.133187 0.633707 0.056624 0.069 Uiso 0.898(3) 1 calc R U P A 1
C21 C -0.0038(10) 0.6700(2) 0.2496(8) 0.0621(17) Uani 0.898(3) 1 d D . P A 1
H21 H -0.048736 0.696635 0.201252 0.074 Uiso 0.898(3) 1 calc R U P A 1
C22 C 0.112(3) 0.66862(19) 0.4053(11) 0.0487(15) Uani 0.898(3) 1 d D . P A 1
H22 H 0.144036 0.694462 0.463739 0.058 Uiso 0.898(3) 1 calc R U P A 1
S2B S 0.3051(16) 0.5275(3) 0.6972(13) 0.0383(4) Uani 0.102(3) 1 d D . P A 2
N1B N 0.334(5) 0.6256(10) 0.686(2) 0.026(14) Uiso 0.102(3) 1 d D . P A 2
C10B C 0.12(3) 0.6762(16) 0.412(9) 0.0487(15) Uani 0.102(3) 1 d D . P A 2
H10D H 0.178624 0.686776 0.519827 0.073 Uiso 0.102(3) 1 calc R U P A 2
H10E H 0.166800 0.691475 0.337574 0.073 Uiso 0.102(3) 1 calc R U P A 2
H10F H -0.016356 0.681005 0.381550 0.073 Uiso 0.102(3) 1 calc R U P A 2
C11B C 0.238(4) 0.6050(7) 0.542(2) 0.017(5) Uiso 0.102(3) 1 d D . P A 2
C12B C 0.221(5) 0.5610(7) 0.532(2) 0.032(6) Uiso 0.102(3) 1 d D . P A 2
C13B C 0.110(6) 0.5405(9) 0.394(3) 0.042(8) Uiso 0.102(3) 1 d D . P A 2
H13B H 0.065815 0.512257 0.395077 0.050 Uiso 0.102(3) 1 calc R U P A 2
C14B C 0.069(8) 0.5640(11) 0.256(3) 0.057(13) Uiso 0.102(3) 1 d D . P A 2
H14B H 0.033099 0.549681 0.156021 0.068 Uiso 0.102(3) 1 calc R U P A 2
C15B C 0.080(8) 0.6079(11) 0.260(3) 0.046(13) Uiso 0.102(3) 1 d D . P A 2
H15B H 0.036631 0.623638 0.163703 0.055 Uiso 0.102(3) 1 calc R U P A 2
C16B C 0.155(7) 0.6296(9) 0.405(3) 0.043(14) Uiso 0.102(3) 1 d D . P A 2
C17B C 0.331(5) 0.6062(7) 0.831(3) 0.017(5) Uiso 0.102(3) 1 d D . P A 2
C18B C 0.326(5) 0.5628(7) 0.853(2) 0.032(6) Uiso 0.102(3) 1 d D . P A 2
C19B C 0.333(8) 0.5462(10) 1.001(3) 0.042(8) Uiso 0.102(3) 1 d D . P A 2
H19B H 0.319072 0.516476 1.014453 0.050 Uiso 0.102(3) 1 calc R U P A 2
C20B C 0.361(9) 0.5736(11) 1.127(4) 0.067(15) Uiso 0.102(3) 1 d D . P A 2
H20B H 0.369730 0.562257 1.228186 0.080 Uiso 0.102(3) 1 calc R U P A 2
C21B C 0.377(7) 0.6168(11) 1.111(3) 0.049(11) Uiso 0.102(3) 1 d D . P A 2
H21B H 0.403953 0.635185 1.200489 0.058 Uiso 0.102(3) 1 calc R U P A 2
C22B C 0.353(13) 0.6327(10) 0.961(4) 0.05(3) Uiso 0.102(3) 1 d D . P A 2
H22B H 0.352132 0.662764 0.946432 0.059 Uiso 0.102(3) 1 calc R U P A 2
Cl1 Cl 0.5742(5) 0.750000 0.0778(3) 0.0822(8) Uani 1 2 d DS T P . .
Cl2 Cl 0.5856(5) 0.80174(11) 0.3420(3) 0.0607(8) Uani 0.5 1 d D . P B -1
Cl3 Cl 0.4253(16) 0.7214(2) 0.3195(6) 0.182(4) Uani 0.5 1 d D . P B -1
C1S C 0.4664(19) 0.7628(3) 0.2148(12) 0.080(5) Uani 0.5 1 d D . P B -1
D1S D 0.342603 0.775144 0.153516 0.096 Uiso 0.5 1 d R U P B -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 O1 1.444(5) . ?
S1 O2 1.445(5) . ?
S1 C1 1.767(3) . ?
S1 C1 1.767(3) 4_575 ?
C1 C2 1.381(5) . ?
C1 C6 1.385(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.412(5) . ?
C3 C7 1.514(4) . ?
C4 C5 1.402(5) . ?
C4 N1B 1.420(18) . ?
C4 N1 1.430(5) . ?
C5 C6 1.376(5) . ?
C6 C6 1.479(6) 4_575 ?
C7 C8 1.513(6) . ?
C7 C9 1.519(6) . ?
S2 C18 1.757(5) . ?
S2 C12 1.768(5) . ?
N1 C11 1.419(6) . ?
N1 C17 1.431(8) . ?
C10 C16 1.492(10) . ?
C11 C12 1.392(6) . ?
C11 C16 1.410(7) . ?
C12 C13 1.398(7) . ?
C13 C14 1.366(8) . ?
C14 C15 1.379(8) . ?
C15 C16 1.399(7) . ?
C17 C22 1.388(8) . ?
C17 C18 1.389(6) . ?
C18 C19 1.402(7) . ?
C19 C20 1.369(9) . ?
C20 C21 1.377(9) . ?
C21 C22 1.380(11) . ?
S2B C18B 1.739(17) . ?
S2B C12B 1.750(17) . ?
N1B C11B 1.405(18) . ?
N1B C17B 1.432(18) . ?
C10B C16B 1.49(2) . ?
C11B C12B 1.384(18) . ?
C11B C16B 1.409(18) . ?
C12B C13B 1.400(19) . ?
C13B C14B 1.38(2) . ?
C14B C15B 1.38(2) . ?
C15B C16B 1.41(2) . ?
C17B C18B 1.373(18) . ?
C17B C22B 1.39(2) . ?
C18B C19B 1.404(19) . ?
C19B C20B 1.37(2) . ?
C20B C21B 1.37(2) . ?
C21B C22B 1.38(2) . ?
Cl1 C1S 1.723(10) . ?
Cl2 C1S 1.709(9) . ?
Cl3 C1S 1.686(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
O1 S1 O2 116.6(3) . . ?
O1 S1 C1 111.1(2) . . ?
O2 S1 C1 111.29(19) . . ?
O1 S1 C1 111.1(2) . 4_575 ?
O2 S1 C1 111.29(18) . 4_575 ?
C1 S1 C1 93.0(2) . 4_575 ?
C2 C1 C6 122.1(3) . . ?
C2 C1 S1 127.8(3) . . ?
C6 C1 S1 110.1(2) . . ?
C1 C2 C3 119.9(3) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 C7 119.3(3) . . ?
C4 C3 C7 122.2(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 N1B 121.9(17) . . ?
C3 C4 N1B 116.1(17) . . ?
C5 C4 N1 118.3(3) . . ?
C3 C4 N1 121.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C6 128.0(2) . 4_575 ?
C1 C6 C6 113.03(19) . 4_575 ?
C8 C7 C3 110.5(3) . . ?
C8 C7 C9 111.6(4) . . ?
C3 C7 C9 112.0(3) . . ?
C18 S2 C12 99.5(2) . . ?
C11 N1 C4 119.2(5) . . ?
C11 N1 C17 119.0(3) . . ?
C4 N1 C17 119.3(4) . . ?
C12 C11 C16 118.9(4) . . ?
C12 C11 N1 120.9(4) . . ?
C16 C11 N1 120.2(4) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 S2 121.2(4) . . ?
C13 C12 S2 116.9(4) . . ?
C14 C13 C12 118.6(5) . . ?
C13 C14 C15 120.9(5) . . ?
C14 C15 C16 121.5(5) . . ?
C15 C16 C11 118.1(4) . . ?
C15 C16 C10 118.9(5) . . ?
C11 C16 C10 123.0(4) . . ?
C22 C17 C18 118.0(6) . . ?
C22 C17 N1 121.1(5) . . ?
C18 C17 N1 120.9(4) . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 S2 121.4(4) . . ?
C19 C18 S2 118.2(4) . . ?
C20 C19 C18 120.2(5) . . ?
C19 C20 C21 119.9(5) . . ?
C20 C21 C22 120.0(5) . . ?
C21 C22 C17 121.5(6) . . ?
C18B S2B C12B 101.5(12) . . ?
C11B N1B C4 116.0(18) . . ?
C11B N1B C17B 118.1(17) . . ?
C4 N1B C17B 122.8(19) . . ?
C12B C11B N1B 121.9(18) . . ?
C12B C11B C16B 118.7(17) . . ?
N1B C11B C16B 119.5(19) . . ?
C11B C12B C13B 122.2(18) . . ?
C11B C12B S2B 122.6(15) . . ?
C13B C12B S2B 114.4(16) . . ?
C14B C13B C12B 116(2) . . ?
C13B C14B C15B 121(2) . . ?
C14B C15B C16B 121(2) . . ?
C15B C16B C11B 117.6(19) . . ?
C15B C16B C10B 119(3) . . ?
C11B C16B C10B 123(3) . . ?
C18B C17B C22B 118.6(19) . . ?
C18B C17B N1B 124(2) . . ?
C22B C17B N1B 117(2) . . ?
C17B C18B C19B 120.2(18) . . ?
C17B C18B S2B 121.3(15) . . ?
C19B C18B S2B 118.5(17) . . ?
C20B C19B C18B 119(2) . . ?
C19B C20B C21B 122(2) . . ?
C20B C21B C22B 118(2) . . ?
C21B C22B C17B 122(2) . . ?
Cl3 C1S Cl2 109.8(6) . . ?
Cl3 C1S Cl1 115.3(7) . . ?
Cl2 C1S Cl1 111.2(6) . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.116


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/d-chloroform'
_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_8-16s102
_database_code_depnum_ccdc_archive 'CCDC 1884008'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 N2 O2 S3'
_chemical_formula_sum            'C44 H38 N2 O2 S3'
_chemical_formula_weight         722.94
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.766(4)
_cell_length_b                   7.6903(19)
_cell_length_c                   28.118(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.899(4)
_cell_angle_gamma                90
_cell_volume                     3625.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    665
_cell_measurement_temperature    120
_cell_measurement_theta_max      40.39
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8317
_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 0.0950 before and 0.0707 after correction. The Ratio 
 of minimum to maximum transmission is 0.8317. 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    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.042
_exptl_special_details           
; Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 12 runs of narrow-frame ω-scans 
(8 x 340 + 180 + 60 + 2 x 40 scans, scan width 0.5°, exposure 10s for 
low 2θ, 20s for medium and 30s for high 2θ), every run at a different 
2θ and/or φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm. 
   The crystal was a 2-component pseudo-orthorhombic twin with partial 
overlap of 3305 out of 3518 reflections: R(sym)=0.043 for orthorhombic 
vs 0.031 for monoclinic setting. Twin law: 
-1 0 0 
0 -1 0
0  0 1,
i.e. a 180 ° rotation around the direct (or reciprocal) axis [0 0 1].  
The accurate unit cell parameters were measured on a different crystal 
which was not twinned (but too small for full data collection), a 
colourless prism of 0.014 x 0.016 x 0.26 mm. Global refinement of the 
lattice for the twinned crystal on 9757 reflections with 3.15<θ<75.32°, 
converged at a=16.7106(9), b=7.6972(3), c=28.0540(13) Å, α=90, 
β=90.056(3), γ=90 °, V=3608.4(3) Å³.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18203
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.549
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.933
_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                3035
_reflns_number_total             3518
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.032
_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)+(0.0189P)²+7.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;Refined as a 2-component twin.
 The methyl-phenothiazine moiety is disordered between two 
 orientations with methyl group on different sides of the dibenzothiophene 
 plane, refined with geometries restrained to similarity (SAME). Their 
 occupancies refined to 0.857(3) and 0.143(3). The minor orientation is 
 labelled B.,Twin
;

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 0.4969(14) ref 1 0 0 0 1 0 0 0 1
2 0.5031(14) mt_II -1 0 0 0 -1 0 0 0 1

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4969(14)
 0.5031(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{N1, N1B}
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1B)
Uiso(C17B) = Uiso(C11B)
Uiso(C18B) = Uiso(C12B)
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, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22} sigma
for 1-2: 0.02, 1-3: 0.04
as
{S2B, N1B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B,
C21B, C22B}
7. Others
 Sof(S2B)=Sof(N1B)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(C12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(S2)=Sof(N1)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(C12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=FVAR(1)
8.a Rotating group:
 C10(H10A,H10B,H10C)
8.b Ternary CH refined with riding coordinates:
 C7(H7)
8.c Me refined with riding coordinates:
 C10B(H10D,H10E,H10F)
8.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21),
 C22(H22), C13B(H13B), C14B(H14B), C15B(H15B), C19B(H19B), C20B(H20B),
 C21B(H21B), C22B(H22B)
8.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.41600(12) 0.250000 0.0456(4) Uani 1 2 d S TU P . .
O1 O 0.55989(18) 0.3168(3) 0.22567(9) 0.0611(9) Uani 1 1 d . U . . .
C1 C 0.4552(2) 0.5758(4) 0.21296(11) 0.0362(9) Uani 1 1 d . U . . .
C2 C 0.4055(2) 0.5470(4) 0.17443(12) 0.0400(10) Uani 1 1 d . U . . .
H2 H 0.391856 0.431463 0.165557 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3752(2) 0.6863(4) 0.14839(12) 0.0378(9) Uani 1 1 d . U . . .
C4 C 0.3966(2) 0.8560(4) 0.16258(11) 0.0348(9) Uani 1 1 d . U . . .
C5 C 0.4441(2) 0.8832(4) 0.20323(11) 0.0368(10) Uani 1 1 d . U . . .
H5 H 0.455518 0.998220 0.213633 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4747(2) 0.7423(4) 0.22832(10) 0.0351(9) Uani 1 1 d . U . . .
C7 C 0.3221(3) 0.6479(4) 0.10573(13) 0.0518(11) Uani 1 1 d . U . . .
H7 H 0.302879 0.761111 0.092327 0.062 Uiso 1 1 calc R . . . .
C8 C 0.3691(3) 0.5563(6) 0.06807(14) 0.0803(16) Uani 1 1 d . U . . .
H8A H 0.387181 0.443259 0.080188 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.415379 0.627055 0.059722 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.335174 0.538742 0.039753 0.121 Uiso 1 1 calc GR . . . .
C9 C 0.2496(3) 0.5423(6) 0.1204(2) 0.0818(17) Uani 1 1 d . U . . .
H9A H 0.267262 0.431625 0.134233 0.123 Uiso 1 1 calc GR . . . .
H9B H 0.215684 0.519649 0.092349 0.123 Uiso 1 1 calc GR . . . .
H9C H 0.219292 0.607693 0.143908 0.123 Uiso 1 1 calc GR . . . .
S2 S 0.31915(8) 1.03480(12) 0.03230(4) 0.0493(4) Uani 0.857(3) 1 d D U . A 1
N1 N 0.37052(17) 1.0048(3) 0.13532(9) 0.0341(7) Uani 0.857(3) 1 d D U . A 1
C10 C 0.2681(3) 1.0630(7) 0.21794(19) 0.0501(12) Uani 0.857(3) 1 d D U . A 1
H10A H 0.278353 0.941377 0.226481 0.075 Uiso 0.857(3) 1 d GR . . A 1
H10B H 0.227005 1.110635 0.238639 0.075 Uiso 0.857(3) 1 d GR . . A 1
H10C H 0.317366 1.130464 0.221938 0.075 Uiso 0.857(3) 1 d GR . . A 1
C11 C 0.2887(3) 1.0459(4) 0.12843(16) 0.0362(10) Uani 0.857(3) 1 d D U . A 1
C12 C 0.2594(3) 1.0730(5) 0.08257(16) 0.0454(12) Uani 0.857(3) 1 d D U . A 1
C13 C 0.1811(3) 1.1171(5) 0.07433(18) 0.0512(13) Uani 0.857(3) 1 d D U . A 1
H13 H 0.161771 1.131631 0.042636 0.061 Uiso 0.857(3) 1 calc R . . A 1
C14 C 0.1313(3) 1.1400(6) 0.1112(2) 0.0624(14) Uani 0.857(3) 1 d D U . A 1
H14 H 0.077170 1.171308 0.105468 0.075 Uiso 0.857(3) 1 calc R . . A 1
C15 C 0.1598(3) 1.1172(7) 0.1581(3) 0.0605(15) Uani 0.857(3) 1 d D U . A 1
H15 H 0.124320 1.130975 0.183853 0.073 Uiso 0.857(3) 1 calc R . . A 1
C16 C 0.2405(3) 1.0740(5) 0.16741(17) 0.0425(10) Uani 0.857(3) 1 d D U . A 1
C17 C 0.4286(3) 1.0822(4) 0.10450(14) 0.0343(10) Uani 0.857(3) 1 d D U . A 1
C18 C 0.4122(3) 1.1050(5) 0.05607(15) 0.0430(11) Uani 0.857(3) 1 d D U . A 1
C19 C 0.4669(4) 1.1836(7) 0.02675(19) 0.0588(14) Uani 0.857(3) 1 d D U . A 1
H19 H 0.454148 1.199662 -0.005997 0.071 Uiso 0.857(3) 1 calc R . . A 1
C20 C 0.5397(3) 1.2390(7) 0.04452(18) 0.0600(13) Uani 0.857(3) 1 d D U . A 1
H20 H 0.577721 1.289985 0.024093 0.072 Uiso 0.857(3) 1 calc R . . A 1
C21 C 0.5564(3) 1.2192(5) 0.09232(17) 0.0520(12) Uani 0.857(3) 1 d D U . A 1
H21 H 0.606042 1.258678 0.104964 0.062 Uiso 0.857(3) 1 calc R . . A 1
C22 C 0.5017(3) 1.1423(5) 0.12224(15) 0.0379(10) Uani 0.857(3) 1 d D U . A 1
H22 H 0.514145 1.130466 0.155154 0.046 Uiso 0.857(3) 1 calc R . . A 1
S2B S 0.2364(6) 1.0442(12) 0.0624(3) 0.059(3) Uiso 0.143(3) 1 d D U . A 2
N1B N 0.37052(17) 1.0048(3) 0.13532(9) 0.0341(7) Uani 0.143(3) 1 d D U . A 2
C10B C 0.5372(18) 1.103(5) 0.1187(11) 0.063(11) Uiso 0.143(3) 1 d D U . A 2
H10D H 0.588883 1.112422 0.103070 0.095 Uiso 0.143(3) 1 calc R . . A 2
H10E H 0.526771 1.209949 0.136497 0.095 Uiso 0.143(3) 1 calc R . . A 2
H10F H 0.538118 1.003834 0.140559 0.095 Uiso 0.143(3) 1 calc R . . A 2
C11B C 0.3929(11) 1.058(4) 0.0902(6) 0.053(6) Uiso 0.143(3) 1 d D U . A 2
C12B C 0.3381(10) 1.076(4) 0.0536(7) 0.055(6) Uiso 0.143(3) 1 d D U . A 2
C13B C 0.3591(15) 1.119(4) 0.0080(8) 0.070(9) Uiso 0.143(3) 1 d D U . A 2
H13B H 0.319278 1.131553 -0.016134 0.083 Uiso 0.143(3) 1 calc R . . A 2
C14B C 0.4365(15) 1.142(5) -0.0020(9) 0.075(10) Uiso 0.143(3) 1 d D U . A 2
H14B H 0.453123 1.166429 -0.033419 0.090 Uiso 0.143(3) 1 calc R . . A 2
C15B C 0.4914(17) 1.129(5) 0.0356(9) 0.069(12) Uiso 0.143(3) 1 d D U . A 2
H15B H 0.545395 1.156403 0.029214 0.083 Uiso 0.143(3) 1 calc R . . A 2
C16B C 0.4735(12) 1.077(5) 0.0823(8) 0.071(11) Uiso 0.143(3) 1 d D U . A 2
C17B C 0.2950(11) 1.072(4) 0.1535(7) 0.053(6) Uiso 0.143(3) 1 d D U . A 2
C18B C 0.2305(13) 1.101(4) 0.1234(6) 0.055(6) Uiso 0.143(3) 1 d D U . A 2
C19B C 0.1585(17) 1.164(5) 0.1401(10) 0.068(14) Uiso 0.143(3) 1 d D U . A 2
H19B H 0.113216 1.170469 0.119399 0.082 Uiso 0.143(3) 1 calc R . . A 2
C20B C 0.153(2) 1.218(6) 0.1866(11) 0.115(16) Uiso 0.143(3) 1 d D U . A 2
H20B H 0.105780 1.273585 0.197299 0.139 Uiso 0.143(3) 1 calc R . . A 2
C21B C 0.217(2) 1.190(7) 0.2178(12) 0.15(2) Uiso 0.143(3) 1 d D U . A 2
H21B H 0.212170 1.219464 0.250406 0.181 Uiso 0.143(3) 1 calc R . . A 2
C22B C 0.287(2) 1.118(6) 0.2014(9) 0.089(17) Uiso 0.143(3) 1 d D U . A 2
H22B H 0.330341 1.099876 0.223016 0.106 Uiso 0.143(3) 1 calc R . . A 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 O1 1.442(3) . ?
S1 O1 1.442(3) 2_655 ?
S1 C1 1.771(3) . ?
S1 C1 1.771(3) 2_655 ?
C1 C2 1.374(4) . ?
C1 C6 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 C4 1.409(4) . ?
C3 C7 1.512(4) . ?
C4 C5 1.399(4) . ?
C4 N1 1.441(3) . ?
C4 N1B 1.441(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C6 1.475(5) 2_655 ?
C7 H7 1.0000 . ?
C7 C8 1.505(7) . ?
C7 C9 1.524(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S2 C12 1.769(5) . ?
S2 C18 1.772(5) . ?
N1 C11 1.418(5) . ?
N1 C17 1.442(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9805 . ?
C10 C16 1.490(6) . ?
C11 C12 1.388(6) . ?
C11 C16 1.389(7) . ?
C12 C13 1.373(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(7) . ?
C17 C18 1.396(5) . ?
C17 C22 1.395(6) . ?
C18 C19 1.382(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(7) . ?
C22 H22 0.9500 . ?
S2B C12B 1.745(16) . ?
S2B C18B 1.773(16) . ?
N1B C11B 1.391(16) . ?
N1B C17B 1.467(16) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10B C16B 1.482(18) . ?
C11B C12B 1.377(17) . ?
C11B C16B 1.380(18) . ?
C12B C13B 1.372(18) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.345(19) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.395(19) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.406(19) . ?
C17B C18B 1.381(17) . ?
C17B C22B 1.403(18) . ?
C18B C19B 1.391(19) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.38(2) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.39(2) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.38(2) . ?
C22B H22B 0.9500 . ?

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
O1 S1 O1 116.1(2) . 2_655 ?
O1 S1 C1 112.36(16) . . ?
O1 S1 C1 110.72(16) . 2_655 ?
O1 S1 C1 110.72(16) 2_655 . ?
O1 S1 C1 112.36(16) 2_655 2_655 ?
C1 S1 C1 92.12(18) 2_655 . ?
C2 C1 S1 126.8(2) . . ?
C2 C1 C6 122.0(3) . . ?
C6 C1 S1 111.18(19) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 C7 118.3(2) . . ?
C4 C3 C7 123.3(2) . . ?
C3 C4 N1 120.8(2) . . ?
C3 C4 N1B 120.8(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 N1 118.7(2) . . ?
C5 C4 N1B 118.7(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C6 112.75(15) . 2_655 ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C6 128.60(16) . 2_655 ?
C3 C7 H7 108.2 . . ?
C3 C7 C9 110.6(3) . . ?
C8 C7 C3 110.0(3) . . ?
C8 C7 H7 108.2 . . ?
C8 C7 C9 111.6(3) . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 S2 C18 98.9(2) . . ?
C4 N1 C17 116.5(3) . . ?
C11 N1 C4 122.3(3) . . ?
C11 N1 C17 119.1(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
C16 C10 H10A 109.8 . . ?
C16 C10 H10B 109.5 . . ?
C16 C10 H10C 109.1 . . ?
C12 C11 N1 119.2(4) . . ?
C12 C11 C16 120.5(4) . . ?
C16 C11 N1 120.0(3) . . ?
C11 C12 S2 121.4(4) . . ?
C13 C12 S2 117.3(4) . . ?
C13 C12 C11 121.1(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C10 124.6(4) . . ?
C11 C16 C15 117.2(4) . . ?
C15 C16 C10 118.2(5) . . ?
C18 C17 N1 120.9(4) . . ?
C22 C17 N1 121.3(3) . . ?
C22 C17 C18 117.7(4) . . ?
C17 C18 S2 119.2(4) . . ?
C19 C18 S2 119.8(3) . . ?
C19 C18 C17 121.0(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.7 . . ?
C12B S2B C18B 99.9(10) . . ?
C4 N1B C17B 110.5(11) . . ?
C11B N1B C4 129.5(12) . . ?
C11B N1B C17B 117.4(13) . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C16B C10B H10D 109.5 . . ?
C16B C10B H10E 109.5 . . ?
C16B C10B H10F 109.5 . . ?
C12B C11B N1B 121.7(15) . . ?
C12B C11B C16B 120.8(15) . . ?
C16B C11B N1B 117.2(16) . . ?
C11B C12B S2B 121.5(14) . . ?
C13B C12B S2B 115.6(15) . . ?
C13B C12B C11B 123.0(16) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B C12B 119.3(19) . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B H14B 121.3 . . ?
C13B C14B C15B 117(2) . . ?
C15B C14B H14B 121.3 . . ?
C14B C15B H15B 117.3 . . ?
C14B C15B C16B 125(2) . . ?
C16B C15B H15B 117.3 . . ?
C11B C16B C10B 127(2) . . ?
C11B C16B C15B 113.9(18) . . ?
C15B C16B C10B 116(2) . . ?
C18B C17B N1B 121.0(16) . . ?
C18B C17B C22B 117.6(17) . . ?
C22B C17B N1B 121.3(18) . . ?
C17B C18B S2B 119.9(15) . . ?
C17B C18B C19B 121.6(17) . . ?
C19B C18B S2B 118.3(16) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120(2) . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.4 . . ?
C19B C20B C21B 119(2) . . ?
C21B C20B H20B 120.4 . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B C20B 120(2) . . ?
C22B C21B H21B 119.9 . . ?
C17B C22B H22B 119.5 . . ?
C21B C22B C17B 121(2) . . ?
C21B C22B H22B 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -179.5(3) . . . . ?
S1 C1 C6 C5 -179.8(3) . . . . ?
S1 C1 C6 C6 -1.5(5) . . . 2_655 ?
O1 S1 C1 C2 68.7(4) . . . . ?
O1 S1 C1 C2 -63.0(4) 2_655 . . . ?
O1 S1 C1 C6 -112.9(3) . . . . ?
O1 S1 C1 C6 115.5(3) 2_655 . . . ?
C1 S1 C1 C2 -177.9(5) 2_655 . . . ?
C1 S1 C1 C6 0.56(19) 2_655 . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 C7 178.9(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C2 C1 C6 C6 177.0(4) . . . 2_655 ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C2 C3 C4 N1 176.5(4) . . . . ?
C2 C3 C4 N1B 176.5(4) . . . . ?
C2 C3 C7 C8 -65.5(5) . . . . ?
C2 C3 C7 C9 58.3(5) . . . . ?
C3 C4 C5 C6 3.8(6) . . . . ?
C3 C4 N1 C11 61.6(5) . . . . ?
C3 C4 N1 C17 -101.6(4) . . . . ?
C3 C4 N1B C11B -68.9(13) . . . . ?
C3 C4 N1B C17B 92.1(11) . . . . ?
C4 C3 C7 C8 113.4(4) . . . . ?
C4 C3 C7 C9 -122.8(4) . . . . ?
C4 C5 C6 C1 -1.7(6) . . . . ?
C4 C5 C6 C6 -179.8(5) . . . 2_655 ?
C4 N1 C11 C12 -127.8(4) . . . . ?
C4 N1 C11 C16 58.0(4) . . . . ?
C4 N1 C17 C18 125.2(3) . . . . ?
C4 N1 C17 C22 -57.1(4) . . . . ?
C4 N1B C11B C12B 121(2) . . . . ?
C4 N1B C11B C16B -53(3) . . . . ?
C4 N1B C17B C18B -129(2) . . . . ?
C4 N1B C17B C22B 55(3) . . . . ?
C5 C4 N1 C11 -119.0(4) . . . . ?
C5 C4 N1 C17 77.8(4) . . . . ?
C5 C4 N1B C11B 110.5(13) . . . . ?
C5 C4 N1B C17B -88.6(11) . . . . ?
C6 C1 C2 C3 2.3(6) . . . . ?
C7 C3 C4 C5 178.2(4) . . . . ?
C7 C3 C4 N1 -2.5(6) . . . . ?
C7 C3 C4 N1B -2.5(6) . . . . ?
S2 C12 C13 C14 176.8(4) . . . . ?
S2 C18 C19 C20 -179.9(4) . . . . ?
N1 C4 C5 C6 -175.5(4) . . . . ?
N1 C11 C12 S2 6.9(5) . . . . ?
N1 C11 C12 C13 -178.4(3) . . . . ?
N1 C11 C16 C10 -0.5(6) . . . . ?
N1 C11 C16 C15 179.0(3) . . . . ?
N1 C17 C18 S2 -0.9(5) . . . . ?
N1 C17 C18 C19 178.1(4) . . . . ?
N1 C17 C22 C21 -178.9(4) . . . . ?
C11 N1 C17 C18 -38.5(5) . . . . ?
C11 N1 C17 C22 139.2(4) . . . . ?
C11 C12 C13 C14 1.9(6) . . . . ?
C12 S2 C18 C17 32.4(3) . . . . ?
C12 S2 C18 C19 -146.7(4) . . . . ?
C12 C11 C16 C10 -174.6(4) . . . . ?
C12 C11 C16 C15 4.9(6) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C15 C16 C10 176.1(4) . . . . ?
C14 C15 C16 C11 -3.5(7) . . . . ?
C16 C11 C12 S2 -179.0(3) . . . . ?
C16 C11 C12 C13 -4.3(6) . . . . ?
C17 N1 C11 C12 34.9(4) . . . . ?
C17 N1 C11 C16 -139.3(3) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 S2 C12 C11 -36.2(3) . . . . ?
C18 S2 C12 C13 149.0(3) . . . . ?
C18 C17 C22 C21 -1.1(6) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C20 C21 C22 C17 0.4(7) . . . . ?
C22 C17 C18 S2 -178.6(3) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
S2B C12B C13B C14B -179(3) . . . . ?
S2B C18B C19B C20B -177(4) . . . . ?
N1B C4 C5 C6 -175.5(4) . . . . ?
N1B C11B C12B S2B 4(4) . . . . ?
N1B C11B C12B C13B -176(3) . . . . ?
N1B C11B C16B C10B -21(5) . . . . ?
N1B C11B C16B C15B 179(3) . . . . ?
N1B C17B C18B S2B 4(4) . . . . ?
N1B C17B C18B C19B 180(3) . . . . ?
N1B C17B C22B C21B 177(4) . . . . ?
C11B N1B C17B C18B 35(3) . . . . ?
C11B N1B C17B C22B -142(3) . . . . ?
C11B C12B C13B C14B 1(5) . . . . ?
C12B S2B C18B C17B -31(3) . . . . ?
C12B S2B C18B C19B 153(3) . . . . ?
C12B C11B C16B C10B 165(3) . . . . ?
C12B C11B C16B C15B 5(5) . . . . ?
C12B C13B C14B C15B -3(5) . . . . ?
C13B C14B C15B C16B 6(6) . . . . ?
C14B C15B C16B C10B -169(3) . . . . ?
C14B C15B C16B C11B -7(6) . . . . ?
C16B C11B C12B S2B 177(3) . . . . ?
C16B C11B C12B C13B -2(5) . . . . ?
C17B N1B C11B C12B -39(3) . . . . ?
C17B N1B C11B C16B 147(3) . . . . ?
C17B C18B C19B C20B 7(6) . . . . ?
C18B S2B C12B C11B 28(3) . . . . ?
C18B S2B C12B C13B -152(3) . . . . ?
C18B C17B C22B C21B 0(6) . . . . ?
C18B C19B C20B C21B -7(8) . . . . ?
C19B C20B C21B C22B 4(9) . . . . ?
C20B C21B C22B C17B 0(8) . . . . ?
C22B C17B C18B S2B -180(3) . . . . ?
C22B C17B C18B C19B -3(5) . . . . ?


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/d-chloroform'
_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_7-16s065
_database_code_depnum_ccdc_archive 'CCDC 1884011'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_ccdc_polymorph                  'low-temperature phase'

_audit_creation_date             2016-02-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 O2 S3'
_chemical_formula_sum            'C42 H34 N2 O2 S3'
_chemical_formula_weight         694.89
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9513(10)
_cell_length_b                   14.1812(11)
_cell_length_c                   18.9798(15)
_cell_angle_alpha                76.632(3)
_cell_angle_beta                 83.723(3)
_cell_angle_gamma                83.531(3)
_cell_volume                     3357.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1459 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9495.
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    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
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 0.0030
0.00 0.00 -1.00 0.0270
1.00 0.00 0.00 0.0300
-1.00 0.00 0.00 0.0320
0.00 1.00 0.00 0.1410
0.00 -1.00 0.00 0.1450

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.058
_exptl_special_details           
;  A reversible phase transition occurs on cooling below 180 K, with 
 doubling of the c parameter. 
 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), every run at a different φ angle.
Two runs of φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            53040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_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                   'I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8686
_reflns_number_total             11804
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         11804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.028
_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)+(0.0590P)²+1.6770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          
;  Subcell with c/2 present, similar to the cell of high-T phase.
 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(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(1)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(2)
 Uiso(H39D)=Uiso(H39E)=Uiso(H39F)=FVAR(3)
 Uiso(H38D)=Uiso(H38E)=Uiso(H38F)=FVAR(4)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(5)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(6)
 Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(7)
 Uiso(H41D)=Uiso(H41E)=Uiso(H41F)=FVAR(8)
3.a Ternary CH refined with riding coordinates:
 C37B(H37B), C40A(H40A), C37A(H37A), C40B(H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C5B(H5B), C33A(H33A), C11A(H11A), C32B(H32B), C27B(H27B),
 C14B(H14B), C17B(H17B), C28A(H28A), C26A(H26A), C35B(H35B), C11B(H11B),
 C8B(H8B), C32A(H32A), C28B(H28B), C20A(H20A), C33B(H33B), C5A(H5A), C8A(H8A),
 C35A(H35A), C14A(H14A), C26B(H26B), C27A(H27A), C21A(H21A), C15B(H15B),
 C16B(H16B), C34B(H34B), C23B(H23B), C20B(H20B), C16A(H16A), C21B(H21B),
 C15A(H15A), C22A(H22A), C17A(H17A), C29B(H29B), C29A(H29A), C34A(H34A),
 C22B(H22B), C23A(H23A)
3.c Idealised Me refined as rotating group:
 C38A(H38A,H38B,H38C), C41A(H41A,H41B,H41C), C39B(H39D,H39E,H39F), C38B(H38D,
 H38E,H38F), C42A(H42A,H42B,H42C), C39A(H39A,H39B,H39C), C42B(H42D,H42E,H42F),
 C41B(H41D,H41E,H41F)
;
_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
S1A S -0.01919(4) 0.54173(4) 0.11849(3) 0.01594(14) Uani 1 1 d . . . . .
S1B S -0.00556(4) 0.55237(4) 0.61471(3) 0.01795(15) Uani 1 1 d . . . . .
S3A S 0.34599(5) -0.03880(4) 0.24808(3) 0.02137(15) Uani 1 1 d . . . . .
S3B S 0.32785(5) -0.04047(4) 0.76328(3) 0.02467(16) Uani 1 1 d . . . . .
S2B S 0.56126(5) 0.76277(5) 0.72933(4) 0.03112(18) Uani 1 1 d . . . . .
S2A S 0.54446(5) 0.75617(5) 0.23081(4) 0.02975(17) Uani 1 1 d . . . . .
O2B O -0.02350(14) 0.58584(12) 0.53956(9) 0.0290(4) Uani 1 1 d . . . . .
O2A O -0.04021(13) 0.58132(12) 0.04438(9) 0.0239(4) Uani 1 1 d . . . . .
O1A O -0.10313(12) 0.54988(12) 0.17327(9) 0.0240(4) Uani 1 1 d . . . . .
N1A N 0.37179(14) 0.65117(14) 0.20089(10) 0.0186(4) Uani 1 1 d . . . . .
N2B N 0.21086(14) 0.15870(13) 0.70650(10) 0.0164(4) Uani 1 1 d . . . . .
N2A N 0.20848(14) 0.15012(13) 0.19201(10) 0.0148(4) Uani 1 1 d . . . . .
O1B O -0.09018(12) 0.56742(12) 0.66716(9) 0.0260(4) Uani 1 1 d . . . . .
N1B N 0.38504(15) 0.66362(14) 0.69597(11) 0.0202(5) Uani 1 1 d . . . . .
C12A C 0.03915(17) 0.42015(16) 0.13331(12) 0.0150(5) Uani 1 1 d . . . . .
C1B C 0.10846(17) 0.59734(17) 0.63351(12) 0.0160(5) Uani 1 1 d . . . . .
C31B C 0.29492(17) 0.12940(17) 0.65920(12) 0.0165(5) Uani 1 1 d . . . . .
C30A C 0.27298(17) 0.03679(16) 0.30042(12) 0.0159(5) Uani 1 1 d . . . . .
C4B C 0.29051(17) 0.64071(17) 0.67283(12) 0.0166(5) Uani 1 1 d . . . . .
C25A C 0.20982(17) 0.11900(16) 0.26905(12) 0.0161(5) Uani 1 1 d . . . . .
C30B C 0.26500(17) 0.03994(17) 0.81568(13) 0.0181(5) Uani 1 1 d . . . . .
C2A C 0.10916(17) 0.68290(17) 0.13371(12) 0.0158(5) Uani 1 1 d . . . . .
H2A H 0.0563 0.7329 0.1174 0.019 Uiso 1 1 calc R . . . .
C3A C 0.20270(17) 0.70618(17) 0.15224(12) 0.0158(5) Uani 1 1 d . . . . .
C25B C 0.21124(17) 0.12821(16) 0.78364(12) 0.0158(5) Uani 1 1 d . . . . .
C6A C 0.16813(17) 0.51056(16) 0.16248(12) 0.0160(5) Uani 1 1 d . . . . .
C37B C 0.24378(18) 0.82234(17) 0.63079(13) 0.0187(5) Uani 1 1 d . . . . .
H37B H 0.2785 0.8291 0.6737 0.022 Uiso 1 1 calc R . . . .
C2B C 0.12540(17) 0.69387(17) 0.62453(12) 0.0161(5) Uani 1 1 d . . . . .
H2B H 0.0739 0.7437 0.6056 0.019 Uiso 1 1 calc R . . . .
C5B C 0.27241(18) 0.54362(17) 0.68155(12) 0.0185(5) Uani 1 1 d . . . . .
H5B H 0.3223 0.4931 0.7020 0.022 Uiso 1 1 calc R . . . .
C31A C 0.29616(17) 0.12754(16) 0.14458(12) 0.0152(5) Uani 1 1 d . . . . .
C33A C 0.39760(19) 0.16290(18) 0.02816(13) 0.0223(6) Uani 1 1 d . . . . .
H33A H 0.4067 0.2016 -0.0197 0.027 Uiso 1 1 calc R . . . .
C9B C 0.15477(17) 0.25160(16) 0.68028(12) 0.0153(5) Uani 1 1 d . . . . .
C11A C -0.00102(17) 0.33958(16) 0.12195(12) 0.0159(5) Uani 1 1 d . . . . .
H11A H -0.0670 0.3461 0.1029 0.019 Uiso 1 1 calc R . . . .
C1A C 0.09371(17) 0.58678(17) 0.13913(12) 0.0157(5) Uani 1 1 d . . . . .
C40A C 0.01738(18) 0.15766(17) 0.12294(13) 0.0202(5) Uani 1 1 d . . . . .
H40A H 0.0803 0.1181 0.1064 0.024 Uiso 1 1 calc R . . . .
C13A C 0.37003(19) 0.65791(17) 0.27450(13) 0.0214(6) Uani 1 1 d . . . . .
C32B C 0.31527(18) 0.18509(18) 0.58917(13) 0.0207(5) Uani 1 1 d . . . . .
H32B H 0.2729 0.2436 0.5726 0.025 Uiso 1 1 calc R . . . .
C27B C 0.15671(19) 0.15374(19) 0.90448(13) 0.0249(6) Uani 1 1 d . . . . .
H27B H 0.1191 0.1931 0.9347 0.030 Uiso 1 1 calc R . . . .
C14B C 0.29948(19) 0.63993(19) 0.82023(14) 0.0264(6) Uani 1 1 d . . . . .
H14B H 0.2448 0.6108 0.8062 0.032 Uiso 1 1 calc R . . . .
C36B C 0.35799(18) 0.04291(17) 0.68138(13) 0.0188(5) Uani 1 1 d . . . . .
C10A C 0.05516(17) 0.24809(16) 0.13839(12) 0.0160(5) Uani 1 1 d . . . . .
C6B C 0.18082(17) 0.52140(16) 0.66016(12) 0.0158(5) Uani 1 1 d . . . . .
C3B C 0.21855(17) 0.71781(17) 0.64341(12) 0.0165(5) Uani 1 1 d . . . . .
C17B C 0.4591(2) 0.72125(19) 0.86388(15) 0.0320(7) Uani 1 1 d . . . . .
H17B H 0.5147 0.7480 0.8790 0.038 Uiso 1 1 calc R . . . .
C13B C 0.38125(18) 0.67139(17) 0.76959(13) 0.0217(6) Uani 1 1 d . . . . .
C12B C 0.04915(17) 0.42972(16) 0.63608(12) 0.0153(5) Uani 1 1 d . . . . .
C28A C 0.21314(19) 0.05969(19) 0.42052(13) 0.0251(6) Uani 1 1 d . . . . .
H28A H 0.2151 0.0403 0.4718 0.030 Uiso 1 1 calc R . . . .
C9A C 0.15043(17) 0.24285(16) 0.16813(11) 0.0142(5) Uani 1 1 d . . . . .
C26A C 0.14680(18) 0.16879(18) 0.31533(13) 0.0215(6) Uani 1 1 d . . . . .
H26A H 0.1020 0.2241 0.2954 0.026 Uiso 1 1 calc R . . . .
C35B C 0.44278(18) 0.01725(18) 0.63621(13) 0.0225(6) Uani 1 1 d . . . . .
H35B H 0.4882 -0.0391 0.6529 0.027 Uiso 1 1 calc R . . . .
C11B C 0.00447(18) 0.34796(17) 0.63162(12) 0.0172(5) Uani 1 1 d . . . . .
H11B H -0.0621 0.3540 0.6135 0.021 Uiso 1 1 calc R . . . .
C8B C 0.20017(17) 0.33473(17) 0.68372(12) 0.0167(5) Uani 1 1 d . . . . .
H8B H 0.2671 0.3293 0.7012 0.020 Uiso 1 1 calc R . . . .
C4A C 0.27641(17) 0.62894(17) 0.17809(12) 0.0170(5) Uani 1 1 d . . . . .
C36A C 0.36727(18) 0.04674(17) 0.16610(12) 0.0173(5) Uani 1 1 d . . . . .
C32A C 0.31178(18) 0.18498(18) 0.07438(12) 0.0197(5) Uani 1 1 d . . . . .
H32A H 0.2636 0.2393 0.0581 0.024 Uiso 1 1 calc R . . . .
C19B C 0.48093(18) 0.64653(17) 0.65528(13) 0.0216(6) Uani 1 1 d . . . . .
C28B C 0.21048(19) 0.06732(19) 0.93536(13) 0.0260(6) Uani 1 1 d . . . . .
H28B H 0.2105 0.0468 0.9867 0.031 Uiso 1 1 calc R . . . .
C18A C 0.44773(19) 0.70327(18) 0.29624(14) 0.0256(6) Uani 1 1 d . . . . .
C7A C 0.13699(17) 0.41488(16) 0.15945(12) 0.0149(5) Uani 1 1 d . . . . .
C38A C 0.30422(19) 0.83892(18) 0.07650(13) 0.0237(6) Uani 1 1 d . . . . .
H38A H 0.3691 0.7963 0.0832 0.028(4) Uiso 1 1 calc GR . . . .
H38B H 0.3189 0.9067 0.0708 0.028(4) Uiso 1 1 calc GR . . . .
H38C H 0.2744 0.8317 0.0329 0.028(4) Uiso 1 1 calc GR . . . .
C20A C 0.47745(19) 0.58378(18) 0.10417(14) 0.0247(6) Uani 1 1 d . . . . .
H20A H 0.4178 0.5593 0.0923 0.030 Uiso 1 1 calc R . . . .
C33B C 0.39744(18) 0.15502(19) 0.54366(13) 0.0234(6) Uani 1 1 d . . . . .
H33B H 0.4091 0.1921 0.4954 0.028 Uiso 1 1 calc R . . . .
C10B C 0.05727(17) 0.25608(17) 0.65373(12) 0.0164(5) Uani 1 1 d . . . . .
C5A C 0.25966(18) 0.53212(17) 0.18419(12) 0.0179(5) Uani 1 1 d . . . . .
H5A H 0.3104 0.4814 0.2030 0.021 Uiso 1 1 calc R . . . .
C8A C 0.19246(17) 0.32519(16) 0.17691(12) 0.0156(5) Uani 1 1 d . . . . .
H8A H 0.2591 0.3195 0.1949 0.019 Uiso 1 1 calc R . . . .
C19A C 0.46770(18) 0.63417(17) 0.16010(13) 0.0202(5) Uani 1 1 d . . . . .
C37A C 0.22661(17) 0.81090(17) 0.14283(13) 0.0182(5) Uani 1 1 d . . . . .
H37A H 0.2605 0.8154 0.1867 0.022 Uiso 1 1 calc R . . . .
C35A C 0.45435(18) 0.02802(17) 0.12021(13) 0.0203(5) Uani 1 1 d . . . . .
H35A H 0.5043 -0.0249 0.1363 0.024 Uiso 1 1 calc R . . . .
C41A C -0.0560(2) 0.18009(19) 0.06264(14) 0.0280(6) Uani 1 1 d . . . . .
H41A H -0.1245 0.2062 0.0808 0.046(5) Uiso 1 1 calc GR . . . .
H41B H -0.0633 0.1203 0.0468 0.046(5) Uiso 1 1 calc GR . . . .
H41C H -0.0275 0.2283 0.0215 0.046(5) Uiso 1 1 calc GR . . . .
C14A C 0.2918(2) 0.62090(19) 0.32647(13) 0.0265(6) Uani 1 1 d . . . . .
H14A H 0.2397 0.5875 0.3134 0.032 Uiso 1 1 calc R . . . .
C24B C 0.57100(19) 0.68291(18) 0.66940(14) 0.0250(6) Uani 1 1 d . . . . .
C40B C 0.01289(18) 0.16535(18) 0.64554(13) 0.0224(6) Uani 1 1 d . . . . .
H40B H 0.0468 0.1083 0.6793 0.027 Uiso 1 1 calc R . . . .
C26B C 0.15717(18) 0.18372(18) 0.82936(13) 0.0206(5) Uani 1 1 d . . . . .
H26B H 0.1196 0.2435 0.8089 0.025 Uiso 1 1 calc R . . . .
C39B C 0.14741(19) 0.89606(18) 0.62278(14) 0.0245(6) Uani 1 1 d . . . . .
H39D H 0.0954 0.8770 0.6638 0.022(4) Uiso 1 1 calc GR . . . .
H39E H 0.1176 0.8975 0.5772 0.022(4) Uiso 1 1 calc GR . . . .
H39F H 0.1675 0.9608 0.6222 0.022(4) Uiso 1 1 calc GR . . . .
C7B C 0.14736(17) 0.42482(16) 0.66162(12) 0.0150(5) Uani 1 1 d . . . . .
C38B C 0.32055(19) 0.84660(18) 0.56364(13) 0.0244(6) Uani 1 1 d . . . . .
H38D H 0.2899 0.8369 0.5212 0.031(4) Uiso 1 1 calc GR . . . .
H38E H 0.3853 0.8039 0.5710 0.031(4) Uiso 1 1 calc GR . . . .
H38F H 0.3358 0.9146 0.5556 0.031(4) Uiso 1 1 calc GR . . . .
C27A C 0.14843(19) 0.13893(19) 0.38993(13) 0.0256(6) Uani 1 1 d . . . . .
H27A H 0.1042 0.1736 0.4205 0.031 Uiso 1 1 calc R . . . .
C18B C 0.4618(2) 0.71216(17) 0.79247(14) 0.0256(6) Uani 1 1 d . . . . .
C21A C 0.57265(19) 0.56921(19) 0.06603(15) 0.0285(6) Uani 1 1 d . . . . .
H21A H 0.5773 0.5368 0.0271 0.034 Uiso 1 1 calc R . . . .
C15B C 0.2972(2) 0.6509(2) 0.89140(15) 0.0312(6) Uani 1 1 d . . . . .
H15B H 0.2404 0.6299 0.9253 0.037 Uiso 1 1 calc R . . . .
C24A C 0.55673(19) 0.67206(18) 0.17407(14) 0.0242(6) Uani 1 1 d . . . . .
C16B C 0.3763(2) 0.6917(2) 0.91316(16) 0.0353(7) Uani 1 1 d . . . . .
H16B H 0.3739 0.6995 0.9617 0.042 Uiso 1 1 calc R . . . .
C42A C -0.0333(2) 0.0950(2) 0.19121(14) 0.0315(7) Uani 1 1 d . . . . .
H42A H 0.0152 0.0794 0.2293 0.040(5) Uiso 1 1 calc GR . . . .
H42B H -0.0508 0.0347 0.1804 0.040(5) Uiso 1 1 calc GR . . . .
H42C H -0.0970 0.1306 0.2080 0.040(5) Uiso 1 1 calc GR . . . .
C34B C 0.46160(19) 0.07345(18) 0.56677(14) 0.0244(6) Uani 1 1 d . . . . .
H34B H 0.5189 0.0551 0.5355 0.029 Uiso 1 1 calc R . . . .
C23B C 0.66557(19) 0.66507(19) 0.63164(15) 0.0316(7) Uani 1 1 d . . . . .
H23B H 0.7265 0.6867 0.6442 0.038 Uiso 1 1 calc R . . . .
C20B C 0.48937(19) 0.59774(18) 0.59886(14) 0.0261(6) Uani 1 1 d . . . . .
H20B H 0.4294 0.5730 0.5876 0.031 Uiso 1 1 calc R . . . .
C16A C 0.3654(2) 0.6790(2) 0.41760(16) 0.0378(7) Uani 1 1 d . . . . .
H16A H 0.3628 0.6872 0.4660 0.045 Uiso 1 1 calc R . . . .
C21B C 0.5843(2) 0.58459(19) 0.55860(16) 0.0320(6) Uani 1 1 d . . . . .
H21B H 0.5881 0.5536 0.5189 0.038 Uiso 1 1 calc R . . . .
C15A C 0.2896(2) 0.6325(2) 0.39726(14) 0.0323(7) Uani 1 1 d . . . . .
H15A H 0.2351 0.6081 0.4321 0.039 Uiso 1 1 calc R . . . .
C39A C 0.12993(19) 0.88405(18) 0.13634(15) 0.0272(6) Uani 1 1 d . . . . .
H39A H 0.1021 0.8896 0.0894 0.023(4) Uiso 1 1 calc GR . . . .
H39B H 0.1489 0.9477 0.1397 0.023(4) Uiso 1 1 calc GR . . . .
H39C H 0.0768 0.8617 0.1758 0.023(4) Uiso 1 1 calc GR . . . .
C22A C 0.6616(2) 0.6012(2) 0.08387(16) 0.0330(7) Uani 1 1 d . . . . .
H22A H 0.7276 0.5882 0.0591 0.040 Uiso 1 1 calc R . . . .
C17A C 0.4451(2) 0.7134(2) 0.36741(15) 0.0336(7) Uani 1 1 d . . . . .
H17A H 0.4984 0.7443 0.3815 0.040 Uiso 1 1 calc R . . . .
C29B C 0.26447(18) 0.01089(18) 0.89058(13) 0.0217(6) Uani 1 1 d . . . . .
H29B H 0.3018 -0.0488 0.9115 0.026 Uiso 1 1 calc R . . . .
C29A C 0.27498(18) 0.00906(18) 0.37541(13) 0.0213(5) Uani 1 1 d . . . . .
H29A H 0.3198 -0.0458 0.3959 0.026 Uiso 1 1 calc R . . . .
C34A C 0.46875(19) 0.08627(18) 0.05095(13) 0.0226(6) Uani 1 1 d . . . . .
H34A H 0.5280 0.0728 0.0195 0.027 Uiso 1 1 calc R . . . .
C42B C -0.1043(2) 0.1662(2) 0.66354(16) 0.0383(7) Uani 1 1 d . . . . .
H42D H -0.1398 0.2096 0.6236 0.080(7) Uiso 1 1 calc GR . . . .
H42E H -0.1237 0.1895 0.7084 0.080(7) Uiso 1 1 calc GR . . . .
H42F H -0.1252 0.1002 0.6702 0.080(7) Uiso 1 1 calc GR . . . .
C22B C 0.6733(2) 0.6167(2) 0.57637(17) 0.0361(7) Uani 1 1 d . . . . .
H22B H 0.7388 0.6053 0.5505 0.043 Uiso 1 1 calc R . . . .
C41B C 0.0392(2) 0.1514(2) 0.56887(15) 0.0364(7) Uani 1 1 d . . . . .
H41D H 0.1151 0.1444 0.5585 0.051(5) Uiso 1 1 calc GR . . . .
H41E H 0.0095 0.2080 0.5346 0.051(5) Uiso 1 1 calc GR . . . .
H41F H 0.0100 0.0927 0.5638 0.051(5) Uiso 1 1 calc GR . . . .
C23A C 0.65262(19) 0.65219(19) 0.13803(15) 0.0292(6) Uani 1 1 d . . . . .
H23A H 0.7132 0.6741 0.1509 0.035 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
S1A O2A 1.4324(17) . ?
S1A O1A 1.4340(17) . ?
S1A C12A 1.775(2) . ?
S1A C1A 1.775(2) . ?
S1B O2B 1.4312(17) . ?
S1B O1B 1.4299(17) . ?
S1B C1B 1.774(2) . ?
S1B C12B 1.775(2) . ?
S3A C30A 1.757(2) . ?
S3A C36A 1.754(2) . ?
S3B C30B 1.758(2) . ?
S3B C36B 1.757(2) . ?
S2B C24B 1.768(3) . ?
S2B C18B 1.756(3) . ?
S2A C18A 1.765(3) . ?
S2A C24A 1.767(3) . ?
N1A C13A 1.420(3) . ?
N1A C4A 1.442(3) . ?
N1A C19A 1.417(3) . ?
N2B C31B 1.421(3) . ?
N2B C25B 1.428(3) . ?
N2B C9B 1.439(3) . ?
N2A C25A 1.428(3) . ?
N2A C31A 1.425(3) . ?
N2A C9A 1.441(3) . ?
N1B C4B 1.439(3) . ?
N1B C13B 1.422(3) . ?
N1B C19B 1.416(3) . ?
C12A C11A 1.377(3) . ?
C12A C7A 1.399(3) . ?
C1B C2B 1.379(3) . ?
C1B C6B 1.385(3) . ?
C31B C32B 1.395(3) . ?
C31B C36B 1.400(3) . ?
C30A C25A 1.398(3) . ?
C30A C29A 1.389(3) . ?
C4B C5B 1.392(3) . ?
C4B C3B 1.406(3) . ?
C25A C26A 1.392(3) . ?
C30B C25B 1.402(3) . ?
C30B C29B 1.385(3) . ?
C2A C3A 1.392(3) . ?
C2A C1A 1.379(3) . ?
C3A C4A 1.404(3) . ?
C3A C37A 1.517(3) . ?
C25B C26B 1.386(3) . ?
C6A C1A 1.390(3) . ?
C6A C7A 1.474(3) . ?
C6A C5A 1.384(3) . ?
C37B C3B 1.513(3) . ?
C37B C39B 1.532(3) . ?
C37B C38B 1.526(3) . ?
C2B C3B 1.394(3) . ?
C5B C6B 1.386(3) . ?
C31A C36A 1.399(3) . ?
C31A C32A 1.399(3) . ?
C33A C32A 1.392(3) . ?
C33A C34A 1.364(3) . ?
C9B C8B 1.393(3) . ?
C9B C10B 1.400(3) . ?
C11A C10A 1.400(3) . ?
C40A C10A 1.522(3) . ?
C40A C41A 1.522(3) . ?
C40A C42A 1.521(3) . ?
C13A C18A 1.399(3) . ?
C13A C14A 1.392(4) . ?
C32B C33B 1.388(3) . ?
C27B C28B 1.377(3) . ?
C27B C26B 1.390(3) . ?
C14B C13B 1.389(4) . ?
C14B C15B 1.392(4) . ?
C36B C35B 1.386(3) . ?
C10A C9A 1.400(3) . ?
C6B C7B 1.476(3) . ?
C17B C18B 1.387(4) . ?
C17B C16B 1.379(4) . ?
C13B C18B 1.401(3) . ?
C12B C11B 1.376(3) . ?
C12B C7B 1.399(3) . ?
C28A C27A 1.376(3) . ?
C28A C29A 1.377(3) . ?
C9A C8A 1.393(3) . ?
C26A C27A 1.383(3) . ?
C35B C34B 1.385(3) . ?
C11B C10B 1.397(3) . ?
C8B C7B 1.376(3) . ?
C4A C5A 1.391(3) . ?
C36A C35A 1.388(3) . ?
C19B C24B 1.402(3) . ?
C19B C20B 1.392(4) . ?
C28B C29B 1.382(3) . ?
C18A C17A 1.388(4) . ?
C7A C8A 1.377(3) . ?
C38A C37A 1.528(3) . ?
C20A C19A 1.398(3) . ?
C20A C21A 1.380(3) . ?
C33B C34B 1.360(3) . ?
C10B C40B 1.513(3) . ?
C19A C24A 1.400(3) . ?
C37A C39A 1.530(3) . ?
C35A C34A 1.387(3) . ?
C14A C15A 1.388(4) . ?
C24B C23B 1.378(4) . ?
C40B C42B 1.519(3) . ?
C40B C41B 1.511(3) . ?
C21A C22A 1.386(4) . ?
C15B C16B 1.375(4) . ?
C24A C23A 1.384(3) . ?
C23B C22B 1.370(4) . ?
C20B C21B 1.392(4) . ?
C16A C15A 1.376(4) . ?
C16A C17A 1.376(4) . ?
C21B C22B 1.387(4) . ?
C22A C23A 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A S1A O1A 117.24(10) . . ?
O2A S1A C12A 113.07(10) . . ?
O2A S1A C1A 110.99(10) . . ?
O1A S1A C12A 109.79(10) . . ?
O1A S1A C1A 110.31(10) . . ?
C1A S1A C12A 92.79(11) . . ?
O2B S1B C1B 110.70(11) . . ?
O2B S1B C12B 112.89(11) . . ?
O1B S1B O2B 117.45(11) . . ?
O1B S1B C1B 110.49(10) . . ?
O1B S1B C12B 109.90(10) . . ?
C1B S1B C12B 92.69(11) . . ?
C36A S3A C30A 99.67(11) . . ?
C36B S3B C30B 99.89(11) . . ?
C18B S2B C24B 99.40(12) . . ?
C24A S2A C18A 98.73(12) . . ?
C13A N1A C4A 116.63(19) . . ?
C19A N1A C13A 120.54(19) . . ?
C19A N1A C4A 119.53(18) . . ?
C31B N2B C25B 121.48(18) . . ?
C31B N2B C9B 116.39(17) . . ?
C25B N2B C9B 115.56(18) . . ?
C25A N2A C9A 114.29(17) . . ?
C31A N2A C25A 121.05(18) . . ?
C31A N2A C9A 115.81(17) . . ?
C13B N1B C4B 116.20(19) . . ?
C19B N1B C4B 119.01(19) . . ?
C19B N1B C13B 121.56(19) . . ?
C11A C12A S1A 127.80(17) . . ?
C11A C12A C7A 122.2(2) . . ?
C7A C12A S1A 110.04(16) . . ?
C2B C1B S1B 126.30(18) . . ?
C2B C1B C6B 123.0(2) . . ?
C6B C1B S1B 110.73(17) . . ?
C32B C31B N2B 120.8(2) . . ?
C32B C31B C36B 118.4(2) . . ?
C36B C31B N2B 120.7(2) . . ?
C25A C30A S3A 122.01(17) . . ?
C29A C30A S3A 117.60(18) . . ?
C29A C30A C25A 120.3(2) . . ?
C5B C4B N1B 119.2(2) . . ?
C5B C4B C3B 122.3(2) . . ?
C3B C4B N1B 118.5(2) . . ?
C30A C25A N2A 121.2(2) . . ?
C26A C25A N2A 120.9(2) . . ?
C26A C25A C30A 117.9(2) . . ?
C25B C30B S3B 121.59(18) . . ?
C29B C30B S3B 117.90(18) . . ?
C29B C30B C25B 120.4(2) . . ?
C1A C2A C3A 119.6(2) . . ?
C2A C3A C4A 117.5(2) . . ?
C2A C3A C37A 121.8(2) . . ?
C4A C3A C37A 120.6(2) . . ?
C30B C25B N2B 120.9(2) . . ?
C26B C25B N2B 121.3(2) . . ?
C26B C25B C30B 117.8(2) . . ?
C1A C6A C7A 113.1(2) . . ?
C5A C6A C1A 118.3(2) . . ?
C5A C6A C7A 128.5(2) . . ?
C3B C37B C39B 113.53(19) . . ?
C3B C37B C38B 110.05(19) . . ?
C38B C37B C39B 109.5(2) . . ?
C1B C2B C3B 119.6(2) . . ?
C6B C5B C4B 119.3(2) . . ?
C36A C31A N2A 121.24(19) . . ?
C36A C31A C32A 118.3(2) . . ?
C32A C31A N2A 120.4(2) . . ?
C34A C33A C32A 120.7(2) . . ?
C8B C9B N2B 117.7(2) . . ?
C8B C9B C10B 122.3(2) . . ?
C10B C9B N2B 120.0(2) . . ?
C12A C11A C10A 120.1(2) . . ?
C2A C1A S1A 126.70(18) . . ?
C2A C1A C6A 122.8(2) . . ?
C6A C1A S1A 110.49(17) . . ?
C10A C40A C41A 113.5(2) . . ?
C10A C40A C42A 111.6(2) . . ?
C42A C40A C41A 110.0(2) . . ?
C18A C13A N1A 120.0(2) . . ?
C14A C13A N1A 121.6(2) . . ?
C14A C13A C18A 118.3(2) . . ?
C33B C32B C31B 120.0(2) . . ?
C28B C27B C26B 120.3(2) . . ?
C13B C14B C15B 120.4(2) . . ?
C31B C36B S3B 121.79(18) . . ?
C35B C36B S3B 117.76(18) . . ?
C35B C36B C31B 120.3(2) . . ?
C11A C10A C40A 122.3(2) . . ?
C9A C10A C11A 117.2(2) . . ?
C9A C10A C40A 120.5(2) . . ?
C1B C6B C5B 118.3(2) . . ?
C1B C6B C7B 113.1(2) . . ?
C5B C6B C7B 128.6(2) . . ?
C4B C3B C37B 120.7(2) . . ?
C2B C3B C4B 117.5(2) . . ?
C2B C3B C37B 121.8(2) . . ?
C16B C17B C18B 120.5(2) . . ?
C14B C13B N1B 122.1(2) . . ?
C14B C13B C18B 118.3(2) . . ?
C18B C13B N1B 119.6(2) . . ?
C11B C12B S1B 127.48(18) . . ?
C11B C12B C7B 122.3(2) . . ?
C7B C12B S1B 110.17(16) . . ?
C29A C28A C27A 118.7(2) . . ?
C10A C9A N2A 120.4(2) . . ?
C8A C9A N2A 117.28(19) . . ?
C8A C9A C10A 122.3(2) . . ?
C27A C26A C25A 120.9(2) . . ?
C36B C35B C34B 120.3(2) . . ?
C12B C11B C10B 119.8(2) . . ?
C7B C8B C9B 119.5(2) . . ?
C3A C4A N1A 118.5(2) . . ?
C5A C4A N1A 119.0(2) . . ?
C5A C4A C3A 122.5(2) . . ?
C31A C36A S3A 121.97(17) . . ?
C35A C36A S3A 117.48(18) . . ?
C35A C36A C31A 120.4(2) . . ?
C33A C32A C31A 120.3(2) . . ?
C24B C19B N1B 119.8(2) . . ?
C20B C19B N1B 122.5(2) . . ?
C20B C19B C24B 117.6(2) . . ?
C27B C28B C29B 119.0(2) . . ?
C13A C18A S2A 119.4(2) . . ?
C17A C18A S2A 119.7(2) . . ?
C17A C18A C13A 120.7(3) . . ?
C12A C7A C6A 113.2(2) . . ?
C8A C7A C12A 118.4(2) . . ?
C8A C7A C6A 128.4(2) . . ?
C21A C20A C19A 120.8(2) . . ?
C34B C33B C32B 121.3(2) . . ?
C9B C10B C40B 121.4(2) . . ?
C11B C10B C9B 117.6(2) . . ?
C11B C10B C40B 121.0(2) . . ?
C6A C5A C4A 119.2(2) . . ?
C7A C8A C9A 119.7(2) . . ?
C20A C19A N1A 123.0(2) . . ?
C20A C19A C24A 117.7(2) . . ?
C24A C19A N1A 119.2(2) . . ?
C3A C37A C38A 110.12(19) . . ?
C3A C37A C39A 113.80(19) . . ?
C38A C37A C39A 109.6(2) . . ?
C34A C35A C36A 120.3(2) . . ?
C15A C14A C13A 120.3(2) . . ?
C19B C24B S2B 119.8(2) . . ?
C23B C24B S2B 119.19(19) . . ?
C23B C24B C19B 120.7(2) . . ?
C10B C40B C42B 113.7(2) . . ?
C10B C40B C41B 109.8(2) . . ?
C41B C40B C42B 109.0(2) . . ?
C25B C26B C27B 121.4(2) . . ?
C12B C7B C6B 113.1(2) . . ?
C8B C7B C6B 128.5(2) . . ?
C8B C7B C12B 118.5(2) . . ?
C28A C27A C26A 121.0(2) . . ?
C17B C18B S2B 118.9(2) . . ?
C17B C18B C13B 120.5(3) . . ?
C13B C18B S2B 120.4(2) . . ?
C20A C21A C22A 120.8(3) . . ?
C16B C15B C14B 120.8(3) . . ?
C19A C24A S2A 119.72(19) . . ?
C23A C24A S2A 119.37(19) . . ?
C23A C24A C19A 120.6(2) . . ?
C15B C16B C17B 119.4(3) . . ?
C33B C34B C35B 119.6(2) . . ?
C22B C23B C24B 121.2(2) . . ?
C19B C20B C21B 121.0(2) . . ?
C17A C16A C15A 119.7(3) . . ?
C22B C21B C20B 120.1(3) . . ?
C16A C15A C14A 120.8(3) . . ?
C23A C22A C21A 118.9(2) . . ?
C16A C17A C18A 120.2(3) . . ?
C28B C29B C30B 121.1(2) . . ?
C28A C29A C30A 121.2(2) . . ?
C33A C34A C35A 119.9(2) . . ?
C23B C22B C21B 119.2(3) . . ?
C22A C23A C24A 121.0(2) . . ?

_shelx_SHELXL_version_number     2014/7
_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: DCM/hexane'
_exptl_crystal_preparation       Luminescent
