# 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. 
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data_DAcDBT_17s183
_database_code_depnum_ccdc_archive 'CCDC 1901568'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 S, C Cl2 D2'
_chemical_formula_sum            'C43 H34 Cl2 D2 N2 S'
_chemical_formula_weight         685.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.0937(12)
_cell_length_b                   7.9916(4)
_cell_length_c                   36.7515(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.3094(16)
_cell_angle_gamma                90
_cell_volume                     6983.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2014/5 (Krause et al.,  2015) was used for absorption correction. wR2(int) 
  was 0.1508 before and 0.0549 after correction. The Ratio of minimum to 
  maximum transmission is 0.9651. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.2050
0.00 1.00 1.00 0.2390
0.00 0.00 -1.00 0.0310
0.00 0.00 1.00 0.0240
-1.00 0.00 0.00 0.1320
1.00 0.00 0.00 0.0410

_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.062
_exptl_special_details           
;
 Phase transition with modulation (doubling of a) on coolong below 
 ca 170 K. This is the low-temperature phase. 
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 2 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 20s exposure) and 2 runs of 340 & 215 scans (scan 
width 0.5°, 10s exposure) , every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 4.48 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            88992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_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                   '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                9504
_reflns_number_total             13247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0467
_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)+(0.0480P)²+4.6830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          
;
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model.
   Atoms Cl(1') and Cl(2') are disordered between two positions, with 
 occupancies 0.85 and 0.15. Minor positions are labelled Cl(1") and 
 Cl(2"). Atom Cl(1) is disordered between two positions with occupancies 
 0.9 and 0.1, minor position is labelled Cl(1A).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C43', Cl1', Cl2', Cl1", Cl2"
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(1)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(2)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(3)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(4)
 Uiso(H39D)=Uiso(H39E)=Uiso(H39F)=FVAR(5)
 Uiso(H40D)=Uiso(H40E)=Uiso(H40F)=FVAR(6)
 Uiso(H41D)=Uiso(H41E)=Uiso(H41F)=FVAR(7)
 Uiso(H42D)=Uiso(H42E)=Uiso(H42F)=FVAR(8)
 Fixed Sof: D43A(0.85) D43B(0.85) D43C(0.15) D43D(0.15) Cl1'(0.85) Cl2'(0.85)
 Cl1"(0.15) Cl2"(0.15) Cl1(0.94) Cl1A(0.06)
4.a Secondary CH2 refined with riding coordinates:
 C43'(D43A,D43B), C43'(D43C,D43D), C43(D43E,D43F)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C2'(H2'),
 C3'(H3'), C5'(H5'), C8'(H8'), C10'(H10'), C11'(H11'), C14'(H14'), C15'(H15'),
 C16'(H16'), C17'(H17'), C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'),
 C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C34'(H34'), C35'(H35'),
 C36'(H36'), C37'(H37')
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C39'(H39D,H39E,H39F), C40'(H40D,H40E,H40F), C41'(H41D,H41E,H41F),
 C42'(H42D,H42E,H42F)
;
_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 0.46554(2) -0.15900(7) 0.57260(2) 0.02077(13) Uani 1 1 d . . . . .
N1 N 0.34907(7) 0.3334(2) 0.46575(4) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.41316(7) 0.3647(2) 0.67636(4) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.43218(8) -0.0275(3) 0.53774(6) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.42588(9) -0.0564(3) 0.49982(6) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.440012 -0.155676 0.490450 0.026 Uiso 1 1 calc R . . . .
C3 C 0.39859(9) 0.0631(3) 0.47627(6) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.394287 0.046423 0.450377 0.027 Uiso 1 1 calc R . . . .
C4 C 0.37718(8) 0.2087(3) 0.49014(6) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.38350(8) 0.2370(3) 0.52754(5) 0.0152(4) Uani 1 1 d . . . . .
H5 H 0.368897 0.335951 0.536750 0.018 Uiso 1 1 calc R . . . .
C6 C 0.41154(8) 0.1190(3) 0.55175(5) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.42339(8) 0.1242(2) 0.59164(5) 0.0140(4) Uani 1 1 d . . . . .
C8 C 0.41105(8) 0.2513(3) 0.61510(5) 0.0147(4) Uani 1 1 d . . . . .
H8 H 0.392339 0.349878 0.605258 0.018 Uiso 1 1 calc R . . . .
C9 C 0.42618(8) 0.2327(3) 0.65264(5) 0.0152(4) Uani 1 1 d . . . . .
C10 C 0.45419(8) 0.0881(3) 0.66740(6) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.464330 0.077330 0.693372 0.022 Uiso 1 1 calc R . . . .
C11 C 0.46721(8) -0.0386(3) 0.64474(6) 0.0192(5) Uani 1 1 d . . . . .
H11 H 0.486187 -0.136552 0.654762 0.023 Uiso 1 1 calc R . . . .
C12 C 0.45179(8) -0.0194(3) 0.60674(6) 0.0162(4) Uani 1 1 d . . . . .
C13 C 0.38186(8) 0.4550(3) 0.45138(5) 0.0164(4) Uani 1 1 d . . . . .
C14 C 0.44046(8) 0.4489(3) 0.45837(6) 0.0210(5) Uani 1 1 d . . . . .
H14 H 0.459057 0.365793 0.474381 0.025 Uiso 1 1 calc R . . . .
C15 C 0.47155(9) 0.5642(3) 0.44193(6) 0.0252(5) Uani 1 1 d . . . . .
H15 H 0.511463 0.560130 0.446944 0.030 Uiso 1 1 calc R . . . .
C16 C 0.44518(9) 0.6847(3) 0.41838(6) 0.0267(5) Uani 1 1 d . . . . .
H16 H 0.466579 0.760606 0.406357 0.032 Uiso 1 1 calc R . . . .
C17 C 0.38699(9) 0.6932(3) 0.41254(6) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.368735 0.776675 0.396473 0.030 Uiso 1 1 calc R . . . .
C18 C 0.35468(8) 0.5835(3) 0.42947(5) 0.0186(5) Uani 1 1 d . . . . .
C19 C 0.29138(8) 0.6030(3) 0.42803(6) 0.0213(5) Uani 1 1 d . . . . .
C20 C 0.26568(8) 0.4292(3) 0.42535(6) 0.0203(5) Uani 1 1 d . . . . .
C21 C 0.21364(9) 0.3919(3) 0.40443(6) 0.0292(6) Uani 1 1 d . . . . .
H21 H 0.195246 0.474042 0.388067 0.035 Uiso 1 1 calc R . . . .
C22 C 0.18809(10) 0.2384(3) 0.40688(7) 0.0359(6) Uani 1 1 d . . . . .
H22 H 0.152724 0.215077 0.392226 0.043 Uiso 1 1 calc R . . . .
C23 C 0.21445(10) 0.1198(3) 0.43076(7) 0.0340(6) Uani 1 1 d . . . . .
H23 H 0.196218 0.016305 0.433531 0.041 Uiso 1 1 calc R . . . .
C24 C 0.26733(9) 0.1498(3) 0.45083(6) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.285467 0.066462 0.466974 0.030 Uiso 1 1 calc R . . . .
C25 C 0.29379(8) 0.3025(3) 0.44726(6) 0.0185(5) Uani 1 1 d . . . . .
C26 C 0.45743(8) 0.4723(3) 0.69138(5) 0.0163(4) Uani 1 1 d . . . . .
C27 C 0.50965(9) 0.4608(3) 0.67957(6) 0.0204(5) Uani 1 1 d . . . . .
H27 H 0.514668 0.385130 0.660433 0.024 Uiso 1 1 calc R . . . .
C28 C 0.55405(9) 0.5598(3) 0.69579(6) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.589538 0.551254 0.687828 0.030 Uiso 1 1 calc R . . . .
C29 C 0.54701(9) 0.6709(3) 0.72349(6) 0.0256(5) Uani 1 1 d . . . . .
H29 H 0.577830 0.735580 0.735294 0.031 Uiso 1 1 calc R . . . .
C30 C 0.49452(9) 0.6868(3) 0.73383(6) 0.0224(5) Uani 1 1 d . . . . .
H30 H 0.489559 0.765975 0.752319 0.027 Uiso 1 1 calc R . . . .
C31 C 0.44875(9) 0.5906(3) 0.71799(5) 0.0180(5) Uani 1 1 d . . . . .
C32 C 0.38922(9) 0.6199(3) 0.72599(6) 0.0228(5) Uani 1 1 d . . . . .
C33 C 0.35774(8) 0.4543(3) 0.72266(5) 0.0168(5) Uani 1 1 d . . . . .
C34 C 0.31526(9) 0.4186(3) 0.74291(6) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.308585 0.494414 0.761644 0.027 Uiso 1 1 calc R . . . .
C35 C 0.28242(10) 0.2768(3) 0.73673(7) 0.0293(6) Uani 1 1 d . . . . .
H35 H 0.254053 0.254686 0.751278 0.035 Uiso 1 1 calc R . . . .
C36 C 0.29124(9) 0.1672(3) 0.70915(6) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.267959 0.071307 0.704082 0.033 Uiso 1 1 calc R . . . .
C37 C 0.33385(8) 0.1967(3) 0.68894(6) 0.0193(5) Uani 1 1 d . . . . .
H37 H 0.339953 0.120694 0.670115 0.023 Uiso 1 1 calc R . . . .
C38 C 0.36788(8) 0.3375(3) 0.69605(5) 0.0146(4) Uani 1 1 d . . . . .
C39 C 0.28199(9) 0.6782(3) 0.46541(6) 0.0247(5) Uani 1 1 d . . . . .
H39A H 0.241634 0.694368 0.465268 0.030(4) Uiso 1 1 calc GR . . . .
H39B H 0.301337 0.786174 0.469207 0.030(4) Uiso 1 1 calc GR . . . .
H39C H 0.297057 0.601597 0.485413 0.030(4) Uiso 1 1 calc GR . . . .
C40 C 0.26514(10) 0.7183(3) 0.39705(7) 0.0328(6) Uani 1 1 d . . . . .
H40A H 0.271229 0.671991 0.373322 0.040(4) Uiso 1 1 calc GR . . . .
H40B H 0.282610 0.829151 0.400491 0.040(4) Uiso 1 1 calc GR . . . .
H40C H 0.224681 0.728142 0.397371 0.040(4) Uiso 1 1 calc GR . . . .
C41 C 0.35904(10) 0.7359(3) 0.69548(8) 0.0353(6) Uani 1 1 d . . . . .
H41A H 0.359875 0.685059 0.671306 0.046(4) Uiso 1 1 calc GR . . . .
H41B H 0.378176 0.844481 0.696789 0.046(4) Uiso 1 1 calc GR . . . .
H41C H 0.319911 0.751858 0.698953 0.046(4) Uiso 1 1 calc GR . . . .
C42 C 0.38958(11) 0.7031(4) 0.76356(7) 0.0431(7) Uani 1 1 d . . . . .
H42A H 0.350803 0.719996 0.767704 0.045(4) Uiso 1 1 calc GR . . . .
H42B H 0.408728 0.811445 0.764032 0.045(4) Uiso 1 1 calc GR . . . .
H42C H 0.409449 0.631038 0.783002 0.045(4) Uiso 1 1 calc GR . . . .
S1' S 0.96256(2) -0.15123(7) 0.56762(2) 0.02072(13) Uani 1 1 d . . . . .
N1' N 0.84746(7) 0.3682(2) 0.46736(5) 0.0162(4) Uani 1 1 d . . . . .
N2' N 0.91435(7) 0.3432(2) 0.67881(5) 0.0180(4) Uani 1 1 d . . . . .
C1' C 0.93009(8) -0.0098(3) 0.53469(6) 0.0170(5) Uani 1 1 d . . . . .
C2' C 0.92361(9) -0.0284(3) 0.49635(6) 0.0205(5) Uani 1 1 d . . . . .
H2' H 0.937339 -0.125097 0.485660 0.025 Uiso 1 1 calc R . . . .
C3' C 0.89683(9) 0.0971(3) 0.47454(6) 0.0205(5) Uani 1 1 d . . . . .
H3' H 0.892370 0.087192 0.448466 0.025 Uiso 1 1 calc R . . . .
C4' C 0.87608(8) 0.2389(3) 0.49019(6) 0.0165(4) Uani 1 1 d . . . . .
C5' C 0.88281(8) 0.2580(3) 0.52798(5) 0.0155(4) Uani 1 1 d . . . . .
H5' H 0.868958 0.355080 0.538440 0.019 Uiso 1 1 calc R . . . .
C6' C 0.91028(8) 0.1328(3) 0.55070(5) 0.0146(4) Uani 1 1 d . . . . .
C7' C 0.92198(8) 0.1276(2) 0.59056(5) 0.0146(4) Uani 1 1 d . . . . .
C8' C 0.91043(8) 0.2474(3) 0.61586(5) 0.0156(4) Uani 1 1 d . . . . .
H8' H 0.891657 0.348175 0.607507 0.019 Uiso 1 1 calc R . . . .
C9' C 0.92640(8) 0.2189(3) 0.65305(6) 0.0169(4) Uani 1 1 d . . . . .
C10' C 0.95373(9) 0.0707(3) 0.66566(6) 0.0208(5) Uani 1 1 d . . . . .
H10' H 0.964163 0.052579 0.691407 0.025 Uiso 1 1 calc R . . . .
C11' C 0.96576(9) -0.0499(3) 0.64114(6) 0.0194(5) Uani 1 1 d . . . . .
H11' H 0.984333 -0.150752 0.649694 0.023 Uiso 1 1 calc R . . . .
C12' C 0.94992(8) -0.0198(3) 0.60350(6) 0.0165(4) Uani 1 1 d . . . . .
C13' C 0.87976(8) 0.4856(3) 0.45114(5) 0.0165(4) Uani 1 1 d . . . . .
C14' C 0.93832(8) 0.4741(3) 0.45574(6) 0.0205(5) Uani 1 1 d . . . . .
H14' H 0.957339 0.390557 0.471437 0.025 Uiso 1 1 calc R . . . .
C15' C 0.96870(9) 0.5839(3) 0.43753(6) 0.0259(5) Uani 1 1 d . . . . .
H15' H 1.008535 0.575635 0.440856 0.031 Uiso 1 1 calc R . . . .
C16' C 0.94153(9) 0.7053(3) 0.41456(6) 0.0255(5) Uani 1 1 d . . . . .
H16' H 0.962337 0.777831 0.401328 0.031 Uiso 1 1 calc R . . . .
C17' C 0.88360(9) 0.7204(3) 0.41098(6) 0.0218(5) Uani 1 1 d . . . . .
H17' H 0.864990 0.804907 0.395378 0.026 Uiso 1 1 calc R . . . .
C18' C 0.85215(8) 0.6148(3) 0.42971(5) 0.0166(4) Uani 1 1 d . . . . .
C19' C 0.78943(8) 0.6389(3) 0.43026(6) 0.0200(5) Uani 1 1 d . . . . .
C20' C 0.76281(8) 0.4663(3) 0.42862(6) 0.0180(5) Uani 1 1 d . . . . .
C21' C 0.70986(9) 0.4294(3) 0.40872(6) 0.0253(5) Uani 1 1 d . . . . .
H21' H 0.691137 0.510765 0.392290 0.030 Uiso 1 1 calc R . . . .
C22' C 0.68407(9) 0.2775(3) 0.41237(7) 0.0302(6) Uani 1 1 d . . . . .
H22' H 0.648048 0.254798 0.398512 0.036 Uiso 1 1 calc R . . . .
C23' C 0.71074(9) 0.1591(3) 0.43614(7) 0.0286(6) Uani 1 1 d . . . . .
H23' H 0.692279 0.056666 0.439643 0.034 Uiso 1 1 calc R . . . .
C24' C 0.76437(9) 0.1885(3) 0.45499(6) 0.0212(5) Uani 1 1 d . . . . .
H24' H 0.782894 0.105434 0.471036 0.025 Uiso 1 1 calc R . . . .
C25' C 0.79124(8) 0.3395(3) 0.45048(5) 0.0158(4) Uani 1 1 d . . . . .
C26' C 0.95441(8) 0.4676(3) 0.69045(5) 0.0163(4) Uani 1 1 d . . . . .
C27' C 1.00634(9) 0.4642(3) 0.67783(6) 0.0205(5) Uani 1 1 d . . . . .
H27' H 1.013129 0.381965 0.660413 0.025 Uiso 1 1 calc R . . . .
C28' C 1.04756(9) 0.5793(3) 0.69048(6) 0.0232(5) Uani 1 1 d . . . . .
H28' H 1.082649 0.575333 0.681864 0.028 Uiso 1 1 calc R . . . .
C29' C 1.03814(9) 0.7004(3) 0.71565(6) 0.0251(5) Uani 1 1 d . . . . .
H29' H 1.066754 0.778539 0.724775 0.030 Uiso 1 1 calc R . . . .
C30' C 0.98641(9) 0.7061(3) 0.72734(6) 0.0217(5) Uani 1 1 d . . . . .
H30' H 0.979818 0.790614 0.744313 0.026 Uiso 1 1 calc R . . . .
C31' C 0.94363(8) 0.5923(3) 0.71512(5) 0.0172(4) Uani 1 1 d . . . . .
C32' C 0.88652(9) 0.6115(3) 0.72767(5) 0.0176(5) Uani 1 1 d . . . . .
C33' C 0.84820(9) 0.4628(3) 0.71521(5) 0.0172(5) Uani 1 1 d . . . . .
C34' C 0.79547(9) 0.4529(3) 0.72601(6) 0.0246(5) Uani 1 1 d . . . . .
H34' H 0.784018 0.540407 0.740636 0.030 Uiso 1 1 calc R . . . .
C35' C 0.75929(10) 0.3209(3) 0.71628(6) 0.0295(6) Uani 1 1 d . . . . .
H35' H 0.723336 0.319010 0.723743 0.035 Uiso 1 1 calc R . . . .
C36' C 0.77579(9) 0.1916(3) 0.69562(6) 0.0247(5) Uani 1 1 d . . . . .
H36' H 0.751954 0.097442 0.689721 0.030 Uiso 1 1 calc R . . . .
C37' C 0.82723(9) 0.1993(3) 0.68348(6) 0.0197(5) Uani 1 1 d . . . . .
H37' H 0.838251 0.110949 0.668902 0.024 Uiso 1 1 calc R . . . .
C38' C 0.86310(8) 0.3358(3) 0.69246(5) 0.0157(4) Uani 1 1 d . . . . .
C39' C 0.78313(9) 0.7163(3) 0.46814(6) 0.0237(5) Uani 1 1 d . . . . .
H39D H 0.743186 0.733947 0.469245 0.032(4) Uiso 1 1 calc GR . . . .
H39E H 0.802954 0.823748 0.471146 0.032(4) Uiso 1 1 calc GR . . . .
H39F H 0.799280 0.640083 0.487945 0.032(4) Uiso 1 1 calc GR . . . .
C40' C 0.76168(9) 0.7552(3) 0.39987(7) 0.0290(6) Uani 1 1 d . . . . .
H40D H 0.765902 0.708676 0.375794 0.035(4) Uiso 1 1 calc GR . . . .
H40E H 0.779651 0.865457 0.402840 0.035(4) Uiso 1 1 calc GR . . . .
H40F H 0.721615 0.766371 0.401393 0.035(4) Uiso 1 1 calc GR . . . .
C41' C 0.85874(9) 0.7734(3) 0.71068(6) 0.0257(5) Uani 1 1 d . . . . .
H41D H 0.853731 0.766008 0.683731 0.026(4) Uiso 1 1 calc GR . . . .
H41E H 0.882806 0.869274 0.719034 0.026(4) Uiso 1 1 calc GR . . . .
H41F H 0.822013 0.787718 0.718483 0.026(4) Uiso 1 1 calc GR . . . .
C42' C 0.89458(10) 0.6248(3) 0.77023(6) 0.0247(5) Uani 1 1 d . . . . .
H42D H 0.857735 0.631962 0.778167 0.033(4) Uiso 1 1 calc GR . . . .
H42E H 0.916541 0.725177 0.778247 0.033(4) Uiso 1 1 calc GR . . . .
H42F H 0.914563 0.525541 0.781201 0.033(4) Uiso 1 1 calc GR . . . .
C43' C 0.66928(13) 0.7547(4) 0.64158(8) 0.0562(8) Uani 1 1 d . U . . .
D43A D 0.699866 0.797998 0.629147 0.067 Uiso 0.85 1 calc R . P A 1
D43B D 0.662859 0.636018 0.634426 0.067 Uiso 0.85 1 calc R . P A 1
D43C D 0.649014 0.662515 0.627118 0.067 Uiso 0.15 1 calc R . P B 2
D43D D 0.696447 0.799729 0.626539 0.067 Uiso 0.15 1 calc R . P B 2
Cl1' Cl 0.60968(5) 0.8657(2) 0.62727(3) 0.0689(4) Uani 0.85 1 d . U P C 1
Cl2' Cl 0.69043(3) 0.76808(11) 0.69051(2) 0.0407(2) Uani 0.85 1 d . U P C 1
Cl1" Cl 0.6152(3) 0.9276(7) 0.64419(18) 0.0502(18) Uani 0.15 1 d . U P C 2
Cl2" Cl 0.7001(2) 0.6836(9) 0.67164(15) 0.0586(15) Uani 0.15 1 d . U P C 2
Cl1 Cl 0.14141(5) 0.90021(10) 0.65307(2) 0.0627(3) Uani 0.94 1 d . . P D 1
Cl2 Cl 0.20242(3) 0.58794(10) 0.67016(2) 0.0496(2) Uani 1 1 d . . . . .
C43 C 0.17179(17) 0.7259(4) 0.63585(9) 0.0717(11) Uani 1 1 d . . . . .
D43E D 0.200910 0.763889 0.621540 0.086 Uiso 1 1 calc R . . D 1
D43F D 0.142587 0.665469 0.618755 0.086 Uiso 1 1 calc R . . D 1
Cl1A Cl 0.1226(6) 0.846(2) 0.6306(5) 0.066(4) Uiso 0.06 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.749(2) . ?
S1 C12 1.750(2) . ?
N1 C4 1.435(3) . ?
N1 C13 1.408(3) . ?
N1 C25 1.416(3) . ?
N2 C9 1.435(3) . ?
N2 C26 1.411(3) . ?
N2 C38 1.420(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.448(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.380(3) . ?
C11 C12 1.394(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.525(3) . ?
C19 C20 1.517(3) . ?
C19 C39 1.549(3) . ?
C19 C40 1.521(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.386(3) . ?
C24 C25 1.393(3) . ?
C26 C27 1.399(3) . ?
C26 C31 1.400(3) . ?
C27 C28 1.386(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.392(3) . ?
C31 C32 1.528(3) . ?
C32 C33 1.521(3) . ?
C32 C41 1.543(3) . ?
C32 C42 1.531(3) . ?
C33 C34 1.389(3) . ?
C33 C38 1.401(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.382(3) . ?
C36 C37 1.381(3) . ?
C37 C38 1.392(3) . ?
S1' C1' 1.746(2) . ?
S1' C12' 1.751(2) . ?
N1' C4' 1.435(3) . ?
N1' C13' 1.411(3) . ?
N1' C25' 1.414(2) . ?
N2' C9' 1.434(3) . ?
N2' C26' 1.403(3) . ?
N2' C38' 1.407(2) . ?
C1' C2' 1.400(3) . ?
C1' C6' 1.401(3) . ?
C2' C3' 1.378(3) . ?
C3' C4' 1.400(3) . ?
C4' C5' 1.380(3) . ?
C5' C6' 1.399(3) . ?
C6' C7' 1.447(3) . ?
C7' C8' 1.394(3) . ?
C7' C12' 1.401(3) . ?
C8' C9' 1.378(3) . ?
C9' C10' 1.398(3) . ?
C10' C11' 1.382(3) . ?
C11' C12' 1.395(3) . ?
C13' C14' 1.397(3) . ?
C13' C18' 1.400(3) . ?
C14' C15' 1.383(3) . ?
C15' C16' 1.380(3) . ?
C16' C17' 1.386(3) . ?
C17' C18' 1.389(3) . ?
C18' C19' 1.527(3) . ?
C19' C20' 1.518(3) . ?
C19' C39' 1.553(3) . ?
C19' C40' 1.522(3) . ?
C20' C21' 1.395(3) . ?
C20' C25' 1.401(3) . ?
C21' C22' 1.381(3) . ?
C22' C23' 1.375(3) . ?
C23' C24' 1.384(3) . ?
C24' C25' 1.392(3) . ?
C26' C27' 1.403(3) . ?
C26' C31' 1.400(3) . ?
C27' C28' 1.378(3) . ?
C28' C29' 1.383(3) . ?
C29' C30' 1.383(3) . ?
C30' C31' 1.393(3) . ?
C31' C32' 1.528(3) . ?
C32' C33' 1.529(3) . ?
C32' C41' 1.541(3) . ?
C32' C42' 1.548(3) . ?
C33' C34' 1.393(3) . ?
C33' C38' 1.398(3) . ?
C34' C35' 1.378(3) . ?
C35' C36' 1.379(3) . ?
C36' C37' 1.385(3) . ?
C37' C38' 1.398(3) . ?
C43' Cl1' 1.697(3) . ?
C43' Cl2' 1.791(3) . ?
C43' Cl1" 1.912(7) . ?
C43' Cl2" 1.353(6) . ?
Cl1 C43 1.740(3) . ?
Cl2 C43 1.746(3) . ?
C43 Cl1A 1.513(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C12 91.38(10) . . ?
C13 N1 C4 118.48(16) . . ?
C13 N1 C25 118.79(17) . . ?
C25 N1 C4 119.42(17) . . ?
C26 N2 C9 117.37(16) . . ?
C26 N2 C38 119.21(16) . . ?
C38 N2 C9 117.33(16) . . ?
C2 C1 S1 126.48(17) . . ?
C2 C1 C6 121.13(19) . . ?
C6 C1 S1 112.39(15) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 C4 120.8(2) . . ?
C3 C4 N1 120.91(18) . . ?
C5 C4 N1 118.32(18) . . ?
C5 C4 C3 120.76(19) . . ?
C4 C5 C6 119.35(19) . . ?
C1 C6 C7 111.87(18) . . ?
C5 C6 C1 119.62(18) . . ?
C5 C6 C7 128.51(19) . . ?
C8 C7 C6 128.33(19) . . ?
C8 C7 C12 119.32(18) . . ?
C12 C7 C6 112.35(18) . . ?
C9 C8 C7 119.51(19) . . ?
C8 C9 N2 118.75(18) . . ?
C8 C9 C10 120.64(19) . . ?
C10 C9 N2 120.61(18) . . ?
C11 C10 C9 120.90(19) . . ?
C10 C11 C12 118.3(2) . . ?
C7 C12 S1 112.00(15) . . ?
C11 C12 S1 126.65(16) . . ?
C11 C12 C7 121.34(19) . . ?
C14 C13 N1 121.31(19) . . ?
C14 C13 C18 119.79(19) . . ?
C18 C13 N1 118.90(18) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 120.7(2) . . ?
C15 C16 C17 118.9(2) . . ?
C18 C17 C16 121.8(2) . . ?
C13 C18 C19 117.81(18) . . ?
C17 C18 C13 118.56(19) . . ?
C17 C18 C19 123.5(2) . . ?
C18 C19 C39 107.29(17) . . ?
C20 C19 C18 107.72(17) . . ?
C20 C19 C39 107.21(17) . . ?
C20 C19 C40 112.98(18) . . ?
C40 C19 C18 112.33(18) . . ?
C40 C19 C39 109.04(19) . . ?
C21 C20 C19 123.6(2) . . ?
C21 C20 C25 118.1(2) . . ?
C25 C20 C19 118.09(18) . . ?
C22 C21 C20 121.7(2) . . ?
C23 C22 C21 119.3(2) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C24 C25 119.8(2) . . ?
C20 C25 N1 118.73(19) . . ?
C24 C25 N1 121.1(2) . . ?
C24 C25 C20 120.15(19) . . ?
C27 C26 N2 119.97(19) . . ?
C27 C26 C31 120.31(19) . . ?
C31 C26 N2 119.73(18) . . ?
C28 C27 C26 120.0(2) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 119.2(2) . . ?
C29 C30 C31 122.1(2) . . ?
C26 C31 C32 119.27(18) . . ?
C30 C31 C26 117.86(19) . . ?
C30 C31 C32 122.64(19) . . ?
C31 C32 C41 107.38(18) . . ?
C31 C32 C42 111.81(18) . . ?
C33 C32 C31 108.80(17) . . ?
C33 C32 C41 107.11(17) . . ?
C33 C32 C42 112.36(19) . . ?
C42 C32 C41 109.2(2) . . ?
C34 C33 C32 122.45(19) . . ?
C34 C33 C38 117.7(2) . . ?
C38 C33 C32 119.65(18) . . ?
C35 C34 C33 122.2(2) . . ?
C34 C35 C36 119.3(2) . . ?
C37 C36 C35 120.1(2) . . ?
C36 C37 C38 120.2(2) . . ?
C33 C38 N2 119.29(18) . . ?
C37 C38 N2 120.35(18) . . ?
C37 C38 C33 120.35(18) . . ?
C1' S1' C12' 91.18(10) . . ?
C13' N1' C4' 118.67(16) . . ?
C13' N1' C25' 118.50(16) . . ?
C25' N1' C4' 118.35(16) . . ?
C26' N2' C9' 119.28(16) . . ?
C26' N2' C38' 121.40(17) . . ?
C38' N2' C9' 119.30(17) . . ?
C2' C1' S1' 126.38(16) . . ?
C2' C1' C6' 121.25(19) . . ?
C6' C1' S1' 112.37(15) . . ?
C3' C2' C1' 118.3(2) . . ?
C2' C3' C4' 121.0(2) . . ?
C3' C4' N1' 120.85(18) . . ?
C5' C4' N1' 118.41(18) . . ?
C5' C4' C3' 120.74(19) . . ?
C4' C5' C6' 119.26(19) . . ?
C1' C6' C7' 112.18(18) . . ?
C5' C6' C1' 119.44(18) . . ?
C5' C6' C7' 128.37(19) . . ?
C8' C7' C6' 128.94(19) . . ?
C8' C7' C12' 119.20(18) . . ?
C12' C7' C6' 111.84(18) . . ?
C9' C8' C7' 119.64(19) . . ?
C8' C9' N2' 119.12(18) . . ?
C8' C9' C10' 120.67(19) . . ?
C10' C9' N2' 120.21(18) . . ?
C11' C10' C9' 120.82(19) . . ?
C10' C11' C12' 118.3(2) . . ?
C7' C12' S1' 112.42(15) . . ?
C11' C12' S1' 126.16(16) . . ?
C11' C12' C7' 121.40(19) . . ?
C14' C13' N1' 121.36(19) . . ?
C14' C13' C18' 119.72(19) . . ?
C18' C13' N1' 118.91(17) . . ?
C15' C14' C13' 120.2(2) . . ?
C16' C15' C14' 120.4(2) . . ?
C15' C16' C17' 119.3(2) . . ?
C16' C17' C18' 121.4(2) . . ?
C13' C18' C19' 117.85(18) . . ?
C17' C18' C13' 118.64(19) . . ?
C17' C18' C19' 123.38(19) . . ?
C18' C19' C39' 107.62(17) . . ?
C20' C19' C18' 107.30(17) . . ?
C20' C19' C39' 107.19(17) . . ?
C20' C19' C40' 113.14(18) . . ?
C40' C19' C18' 112.68(18) . . ?
C40' C19' C39' 108.64(18) . . ?
C21' C20' C19' 123.85(19) . . ?
C21' C20' C25' 117.9(2) . . ?
C25' C20' C19' 118.04(18) . . ?
C22' C21' C20' 121.5(2) . . ?
C23' C22' C21' 119.7(2) . . ?
C22' C23' C24' 120.2(2) . . ?
C23' C24' C25' 120.2(2) . . ?
C20' C25' N1' 118.60(18) . . ?
C24' C25' N1' 121.30(19) . . ?
C24' C25' C20' 120.10(19) . . ?
N2' C26' C27' 119.46(19) . . ?
C31' C26' N2' 120.76(18) . . ?
C31' C26' C27' 119.76(19) . . ?
C28' C27' C26' 120.5(2) . . ?
C27' C28' C29' 120.4(2) . . ?
C28' C29' C30' 119.0(2) . . ?
C29' C30' C31' 122.4(2) . . ?
C26' C31' C32' 122.49(18) . . ?
C30' C31' C26' 117.94(19) . . ?
C30' C31' C32' 119.52(19) . . ?
C31' C32' C33' 111.19(17) . . ?
C31' C32' C41' 108.37(17) . . ?
C31' C32' C42' 109.87(17) . . ?
C33' C32' C41' 109.22(17) . . ?
C33' C32' C42' 109.07(17) . . ?
C41' C32' C42' 109.08(18) . . ?
C34' C33' C32' 119.56(19) . . ?
C34' C33' C38' 117.6(2) . . ?
C38' C33' C32' 122.83(18) . . ?
C35' C34' C33' 122.5(2) . . ?
C34' C35' C36' 119.3(2) . . ?
C35' C36' C37' 119.8(2) . . ?
C36' C37' C38' 120.7(2) . . ?
C33' C38' N2' 120.51(18) . . ?
C37' C38' N2' 119.56(18) . . ?
C37' C38' C33' 119.92(18) . . ?
Cl1' C43' Cl2' 111.65(16) . . ?
Cl2" C43' Cl1" 123.4(4) . . ?
Cl1 C43 Cl2 113.35(17) . . ?
Cl1A C43 Cl2 136.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_DtBAcDBT_18s436
_database_code_depnum_ccdc_archive 'CCDC 1901570'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2018-10-11
_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         'C58 H66 N2 S'
_chemical_formula_sum            'C58 H66 N2 S'
_chemical_formula_weight         823.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8347(4)
_cell_length_b                   12.1070(5)
_cell_length_c                   21.2839(9)
_cell_angle_alpha                83.6588(19)
_cell_angle_beta                 88.476(2)
_cell_angle_gamma                74.8909(19)
_cell_volume                     2431.67(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9453
_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 0.0967 before and 0.0452 after correction. The Ratio of 
  minimum to maximum transmission is 0.9453. 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    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0840
-1.00 0.00 -1.00 0.1050
0.00 -1.00 0.00 0.1110
0.00 1.00 0.00 0.1170
0.00 2.00 1.00 0.1200
0.00 1.00 -2.00 0.1440
0.00 -1.00 2.00 0.1800
-2.00 -2.00 1.00 0.2060
0.00 -1.00 -1.00 0.0980
0.00 1.00 1.00 0.1380
-1.00 2.00 0.00 0.1310
0.00 0.00 -1.00 0.1420
0.00 0.00 1.00 0.1650

_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 2 runs of 340 and 1 run of 303 narrow-frame 
ω-scans (scan width 0.5°, 6s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.4
_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                   '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                5863
_reflns_number_total             8540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.254
_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)+(0.0591P)²+0.9287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          
;
 t-Bu group C(43)Me₃ is rotationally disordered between two orientations, 
 A and B, with occupancies 0.720(6) and 0.280(6), respectively. The C(43) atom 
 is not disordered.
  t-Bu group C(47)Me₃ is disordered [including C(47)] by rotation and tilt, 
 between two orientations, A and B, with occupancies 0.490(9) and 0.510(9), 
 respectively.
   t-Bu group C(51)Me₃ is disordered [including C(51)] by rotation and tilt, 
 between two orientations, A and B, with occupancies 0.637(3) and 0.363(3), 
 respectively. 
   All ordered methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Major components of disordered 
 methyl groups were refined likewise, with U of H atoms fixed to 1.5 U(eq) of 
 the carbon atoms. 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
 C49B-C47B \\sim C48B-C47B \\sim C50B-C47B \\sim C48A-C47A \\sim C49A-C47A
\\sim C50A-C47A
 with sigma of 0.02
 C54A-C51A \\sim C53B-C51B \\sim C52A-C51A \\sim C54B-C51B \\sim C44A-H44C
\\sim C52B-C51B \\sim C53A-
 C51A
 with sigma of 0.02
 C51A-C31 \\sim C51B-C31
 with sigma of 0.02
 C47B-C22 \\sim C47A-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51A) = Uanis(C51B)
Uanis(C52B) = Uanis(C52A)
Uanis(C53A) = Uanis(C53B)
Uanis(C54A) = Uanis(C54B)
Uanis(C47A) = Uanis(C47B)
Uanis(C45B) = Uanis(C45A)
Uanis(C44A) = Uanis(C44B)
Uanis(C46B) = Uanis(C46A)
4. Others
 Sof(C47B)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(C51B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53B)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(2)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53A)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Uiso(H26A)=Uiso(H26B)=Uiso(H26C)=FVAR(3)
 Uiso(H27A)=Uiso(H27B)=Uiso(H27C)=FVAR(4)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(5)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(6)
 Uiso(H56A)=Uiso(H56B)=Uiso(H56C)=FVAR(7)
 Uiso(H57A)=Uiso(H57B)=Uiso(H57C)=FVAR(8)
 Uiso(H58A)=Uiso(H58B)=Uiso(H58C)=FVAR(9)
 Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(10)
 Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(10)
5.a Me refined with riding coordinates:
 C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C50B(H50D,H50E,H50F), C52B(H52D,
 H52E,H52F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C44B(H44D,H44E,H44F),
 C46B(H46D,H46E,H46F), C45B(H45D,H45E,H45F)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32), C36(H36),
  C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C46A(H46A,H46B,H46C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C48A(H48A,H48B,
 H48C), C49A(H49A,H49B,H49C), C50A(H50A,H50B,H50C), C52A(H52A,H52B,H52C),
 C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C)
;
_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
S S 0.13173(6) 0.81595(5) 0.22875(3) 0.04116(18) Uani 1 1 d . . . . .
N1 N 0.06634(19) 0.41934(15) 0.10322(8) 0.0385(4) Uani 1 1 d . . . . .
N2 N 0.47726(18) 0.43309(15) 0.40091(8) 0.0383(4) Uani 1 1 d . . . . .
C1 C 0.0962(2) 0.70817(17) 0.18842(9) 0.0338(5) Uani 1 1 d . . . . .
C2 C 0.0080(2) 0.7238(2) 0.13656(10) 0.0434(6) Uani 1 1 d . . . . .
H2 H -0.043677 0.798777 0.120158 0.052 Uiso 1 1 calc R . . . .
C3 C -0.0032(2) 0.6281(2) 0.10924(10) 0.0438(6) Uani 1 1 d . . . . .
H3 H -0.063803 0.637321 0.073934 0.053 Uiso 1 1 calc R . . . .
C4 C 0.0730(2) 0.51872(18) 0.13282(9) 0.0348(5) Uani 1 1 d . . . . .
C5 C 0.1578(2) 0.50316(17) 0.18502(9) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.207758 0.427806 0.201582 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1703(2) 0.59794(16) 0.21359(9) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.2544(2) 0.60062(16) 0.26799(9) 0.0290(5) Uani 1 1 d . . . . .
C8 C 0.3335(2) 0.50892(17) 0.30780(9) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.339751 0.432098 0.299779 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4027(2) 0.52963(18) 0.35892(10) 0.0353(5) Uani 1 1 d . . . . .
C10 C 0.3968(2) 0.64188(19) 0.36989(11) 0.0431(6) Uani 1 1 d . . . . .
H10 H 0.447747 0.655034 0.404388 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3184(2) 0.73420(19) 0.33156(10) 0.0429(6) Uani 1 1 d . . . . .
H11 H 0.314150 0.810708 0.339508 0.052 Uiso 1 1 calc R . . . .
C12 C 0.2452(2) 0.71331(17) 0.28078(9) 0.0339(5) Uani 1 1 d . . . . .
C13 C 0.1653(2) 0.38021(18) 0.05662(9) 0.0338(5) Uani 1 1 d . . . . .
C14 C 0.2403(2) 0.45299(19) 0.02607(10) 0.0422(6) Uani 1 1 d . . . . .
H14 H 0.222584 0.529859 0.036320 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3398(2) 0.4152(2) -0.01886(11) 0.0456(6) Uani 1 1 d . . . . .
H15 H 0.389377 0.466871 -0.039163 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3693(2) 0.30459(19) -0.03505(11) 0.0438(6) Uani 1 1 d . . . . .
C17 C 0.2919(2) 0.23345(19) -0.00453(11) 0.0409(5) Uani 1 1 d . . . . .
H17 H 0.310320 0.156682 -0.015026 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1889(2) 0.26843(18) 0.04057(9) 0.0329(5) Uani 1 1 d . . . . .
C19 C 0.1133(2) 0.18421(18) 0.07520(10) 0.0350(5) Uani 1 1 d . . . . .
C20 C -0.0218(2) 0.25037(18) 0.10581(9) 0.0340(5) Uani 1 1 d . . . . .
C21 C -0.1279(2) 0.1969(2) 0.12491(11) 0.0431(6) Uani 1 1 d . . . . .
H21 H -0.119387 0.121614 0.113672 0.052 Uiso 1 1 calc R . . . .
C22 C -0.2453(2) 0.2472(2) 0.15942(11) 0.0440(6) Uani 1 1 d D . . . .
C23 C -0.2540(2) 0.3566(2) 0.17505(11) 0.0457(6) Uani 1 1 d . . . . .
H23 H -0.331787 0.393745 0.199194 0.055 Uiso 1 1 calc R . . . .
C24 C -0.1525(2) 0.4132(2) 0.15646(10) 0.0422(6) Uani 1 1 d . . . . .
H24 H -0.162184 0.488793 0.167438 0.051 Uiso 1 1 calc R . . . .
C25 C -0.0362(2) 0.36103(18) 0.12182(9) 0.0339(5) Uani 1 1 d . . . . .
C26 C 0.0817(3) 0.1028(2) 0.03129(13) 0.0622(8) Uani 1 1 d . . . . .
H26A H 0.042173 0.045158 0.055822 0.074(5) Uiso 1 1 calc GR . . . .
H26B H 0.168880 0.064132 0.010796 0.074(5) Uiso 1 1 calc GR . . . .
H26C H 0.013672 0.146653 -0.000993 0.074(5) Uiso 1 1 calc GR . . . .
C27 C 0.2103(2) 0.1134(2) 0.12896(12) 0.0540(7) Uani 1 1 d . . . . .
H27A H 0.228736 0.165031 0.158106 0.067(5) Uiso 1 1 calc GR . . . .
H27B H 0.299404 0.071710 0.111158 0.067(5) Uiso 1 1 calc GR . . . .
H27C H 0.164352 0.058205 0.151833 0.067(5) Uiso 1 1 calc GR . . . .
C28 C 0.6155(2) 0.37539(18) 0.38687(9) 0.0334(5) Uani 1 1 d . . . . .
C29 C 0.6942(2) 0.42662(19) 0.34294(10) 0.0395(5) Uani 1 1 d . . . . .
H29 H 0.652406 0.500338 0.321491 0.047 Uiso 1 1 calc R . . . .
C30 C 0.8322(2) 0.37150(19) 0.33016(10) 0.0411(5) Uani 1 1 d . . . . .
H30 H 0.883202 0.408016 0.299695 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8979(2) 0.26485(19) 0.36049(10) 0.0404(5) Uani 1 1 d D . . . .
C32 C 0.8165(2) 0.21444(19) 0.40345(10) 0.0402(5) Uani 1 1 d . . . . .
H32 H 0.858851 0.140587 0.424583 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6766(2) 0.26600(18) 0.41719(9) 0.0340(5) Uani 1 1 d . . . . .
C34 C 0.5888(2) 0.20007(18) 0.45865(10) 0.0364(5) Uani 1 1 d . . . . .
C35 C 0.4585(2) 0.28245(18) 0.48354(10) 0.0349(5) Uani 1 1 d . . . . .
C36 C 0.3806(2) 0.2463(2) 0.53358(10) 0.0409(5) Uani 1 1 d . . . . .
H36 H 0.413392 0.169776 0.553124 0.049 Uiso 1 1 calc R . . . .
C37 C 0.2580(2) 0.3155(2) 0.55666(11) 0.0434(6) Uani 1 1 d . . . . .
C38 C 0.2138(2) 0.4262(2) 0.52715(11) 0.0489(6) Uani 1 1 d . . . . .
H38 H 0.131463 0.476963 0.541962 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2860(2) 0.4649(2) 0.47682(11) 0.0459(6) Uani 1 1 d . . . . .
H39 H 0.252333 0.541578 0.457507 0.055 Uiso 1 1 calc R . . . .
C40 C 0.4073(2) 0.39379(19) 0.45376(9) 0.0353(5) Uani 1 1 d . . . . .
C41 C 0.6780(3) 0.1252(2) 0.51295(12) 0.0558(7) Uani 1 1 d . . . . .
H41A H 0.752371 0.065252 0.495917 0.069(5) Uiso 1 1 calc GR . . . .
H41B H 0.618117 0.089217 0.541451 0.069(5) Uiso 1 1 calc GR . . . .
H41C H 0.720626 0.173035 0.536322 0.069(5) Uiso 1 1 calc GR . . . .
C42 C 0.5379(3) 0.1226(2) 0.41680(13) 0.0553(7) Uani 1 1 d . . . . .
H42A H 0.480142 0.170501 0.382100 0.066(4) Uiso 1 1 calc GR . . . .
H42B H 0.481628 0.078391 0.442273 0.066(4) Uiso 1 1 calc GR . . . .
H42C H 0.619476 0.069587 0.399431 0.066(4) Uiso 1 1 calc GR . . . .
C43 C 0.4844(3) 0.2603(2) -0.08345(13) 0.0577(7) Uani 1 1 d . . . . .
C44A C 0.6070(8) 0.1802(9) -0.0505(3) 0.157(4) Uani 0.720(6) 1 d D . P A 1
H44A H 0.637595 0.217408 -0.016810 0.236 Uiso 0.720(6) 1 calc GR . P A 1
H44B H 0.684099 0.159281 -0.080650 0.236 Uiso 0.720(6) 1 calc GR . P A 1
H44C H 0.580963 0.110767 -0.032132 0.236 Uiso 0.720(6) 1 calc DGR . P A 1
C45A C 0.5312(8) 0.3534(4) -0.1223(3) 0.097(2) Uani 0.720(6) 1 d . . P A 1
H45A H 0.450764 0.404844 -0.145833 0.146 Uiso 0.720(6) 1 calc GR . P A 1
H45B H 0.603867 0.319491 -0.152056 0.146 Uiso 0.720(6) 1 calc GR . P A 1
H45C H 0.569969 0.397232 -0.094607 0.146 Uiso 0.720(6) 1 calc GR . P A 1
C46A C 0.4271(10) 0.1977(11) -0.1307(4) 0.153(4) Uani 0.720(6) 1 d . . P A 1
H46A H 0.396142 0.133504 -0.108057 0.229 Uiso 0.720(6) 1 calc GR . P A 1
H46B H 0.501127 0.168058 -0.160802 0.229 Uiso 0.720(6) 1 calc GR . P A 1
H46C H 0.347028 0.251209 -0.153499 0.229 Uiso 0.720(6) 1 calc GR . P A 1
C55 C 0.1764(3) 0.2682(2) 0.61107(12) 0.0541(7) Uani 1 1 d . . . . .
C56 C 0.2780(4) 0.2115(4) 0.66587(16) 0.1127(14) Uani 1 1 d . . . . .
H56A H 0.349210 0.145873 0.651933 0.181(12) Uiso 1 1 calc GR . . . .
H56B H 0.225241 0.184682 0.701466 0.181(12) Uiso 1 1 calc GR . . . .
H56C H 0.324278 0.267591 0.679186 0.181(12) Uiso 1 1 calc GR . . . .
C57 C 0.0626(4) 0.3619(3) 0.63688(16) 0.0891(11) Uani 1 1 d . . . . .
H57A H 0.104729 0.419611 0.651311 0.148(9) Uiso 1 1 calc GR . . . .
H57B H 0.015851 0.328322 0.672466 0.148(9) Uiso 1 1 calc GR . . . .
H57C H -0.006686 0.398384 0.603610 0.148(9) Uiso 1 1 calc GR . . . .
C58 C 0.1126(4) 0.1792(3) 0.58921(19) 0.1113(15) Uani 1 1 d . . . . .
H58A H 0.040625 0.215748 0.557077 0.152(10) Uiso 1 1 calc GR . . . .
H58B H 0.069329 0.143472 0.625212 0.152(10) Uiso 1 1 calc GR . . . .
H58C H 0.186199 0.120128 0.571068 0.152(10) Uiso 1 1 calc GR . . . .
C47A C -0.3661(11) 0.1925(9) 0.1791(5) 0.0545(11) Uani 0.490(9) 1 d D . P B 1
C48A C -0.3660(10) 0.1720(8) 0.2511(3) 0.083(4) Uani 0.490(9) 1 d D . P B 1
H48A H -0.439974 0.134025 0.265034 0.125 Uiso 0.490(9) 1 calc GR . P B 1
H48B H -0.383733 0.245829 0.268781 0.125 Uiso 0.490(9) 1 calc GR . P B 1
H48C H -0.274251 0.122854 0.265859 0.125 Uiso 0.490(9) 1 calc GR . P B 1
C49A C -0.5047(6) 0.2712(6) 0.1532(6) 0.093(3) Uani 0.490(9) 1 d D . P B 1
H49A H -0.582612 0.239320 0.168907 0.140 Uiso 0.490(9) 1 calc GR . P B 1
H49B H -0.503111 0.277308 0.106938 0.140 Uiso 0.490(9) 1 calc GR . P B 1
H49C H -0.517531 0.347766 0.167188 0.140 Uiso 0.490(9) 1 calc GR . P B 1
C50A C -0.3441(12) 0.0762(8) 0.1546(5) 0.085(4) Uani 0.490(9) 1 d D . P B 1
H50A H -0.425205 0.045290 0.166067 0.128 Uiso 0.490(9) 1 calc GR . P B 1
H50B H -0.258493 0.023287 0.173513 0.128 Uiso 0.490(9) 1 calc GR . P B 1
H50C H -0.334361 0.084800 0.108547 0.128 Uiso 0.490(9) 1 calc GR . P B 1
C51A C 1.0489(7) 0.2002(6) 0.3468(4) 0.0463(8) Uani 0.637(3) 1 d D . P C 1
C52A C 1.1298(5) 0.1736(7) 0.4085(3) 0.1021(19) Uani 0.637(3) 1 d D . P C 1
H52A H 1.087551 0.124478 0.438234 0.153 Uiso 0.637(3) 1 calc GR . P C 1
H52B H 1.126283 0.245529 0.426324 0.153 Uiso 0.637(3) 1 calc GR . P C 1
H52C H 1.228113 0.133625 0.400760 0.153 Uiso 0.637(3) 1 calc GR . P C 1
C53A C 1.1249(5) 0.2706(4) 0.3019(3) 0.0712(13) Uani 0.637(3) 1 d D . P C 1
H53A H 1.219735 0.223810 0.293499 0.107 Uiso 0.637(3) 1 calc GR . P C 1
H53B H 1.131738 0.338876 0.321134 0.107 Uiso 0.637(3) 1 calc GR . P C 1
H53C H 1.072278 0.294543 0.262089 0.107 Uiso 0.637(3) 1 calc GR . P C 1
C54A C 1.0546(5) 0.0903(5) 0.3180(4) 0.1037(19) Uani 0.637(3) 1 d D . P C 1
H54A H 1.017639 0.038333 0.348308 0.156 Uiso 0.637(3) 1 calc GR . P C 1
H54B H 1.152313 0.053068 0.307707 0.156 Uiso 0.637(3) 1 calc GR . P C 1
H54C H 0.997354 0.108315 0.279410 0.156 Uiso 0.637(3) 1 calc GR . P C 1
C47B C -0.3487(10) 0.1758(9) 0.1828(5) 0.0545(11) Uani 0.510(9) 1 d D . P B 2
C48B C -0.2797(8) 0.0739(8) 0.2304(5) 0.117(5) Uani 0.510(9) 1 d D . P B 2
H48D H -0.246529 0.102149 0.266986 0.175 Uiso 0.510(9) 1 calc R . P B 2
H48E H -0.348646 0.030683 0.244316 0.175 Uiso 0.510(9) 1 calc R . P B 2
H48F H -0.199759 0.023434 0.210486 0.175 Uiso 0.510(9) 1 calc R . P B 2
C49B C -0.4765(8) 0.2483(7) 0.2153(5) 0.099(4) Uani 0.510(9) 1 d D . P B 2
H49D H -0.445332 0.275814 0.252600 0.148 Uiso 0.510(9) 1 calc R . P B 2
H49E H -0.524070 0.314255 0.185819 0.148 Uiso 0.510(9) 1 calc R . P B 2
H49F H -0.541818 0.201232 0.228233 0.148 Uiso 0.510(9) 1 calc R . P B 2
C50B C -0.4015(13) 0.1349(13) 0.1253(5) 0.122(5) Uani 0.510(9) 1 d D . P B 2
H50D H -0.445247 0.201552 0.095480 0.183 Uiso 0.510(9) 1 calc R . P B 2
H50E H -0.322189 0.084806 0.104845 0.183 Uiso 0.510(9) 1 calc R . P B 2
H50F H -0.471076 0.092054 0.138674 0.183 Uiso 0.510(9) 1 calc R . P B 2
C51B C 1.0565(13) 0.2105(11) 0.3503(6) 0.0463(8) Uani 0.363(3) 1 d D . P C 2
C52B C 1.0742(9) 0.1884(12) 0.2823(4) 0.1021(19) Uani 0.363(3) 1 d D . P C 2
H52D H 1.019625 0.134747 0.273506 0.153 Uiso 0.363(3) 1 calc R . P C 2
H52E H 1.040605 0.261074 0.255323 0.153 Uiso 0.363(3) 1 calc R . P C 2
H52F H 1.174019 0.155040 0.273716 0.153 Uiso 0.363(3) 1 calc R . P C 2
C53B C 1.1089(9) 0.0970(8) 0.3893(5) 0.0712(13) Uani 0.363(3) 1 d D . P C 2
H53D H 1.054476 0.044044 0.379159 0.107 Uiso 0.363(3) 1 calc R . P C 2
H53E H 1.208649 0.064619 0.380103 0.107 Uiso 0.363(3) 1 calc R . P C 2
H53F H 1.097959 0.108037 0.434305 0.107 Uiso 0.363(3) 1 calc R . P C 2
C54B C 1.1388(9) 0.2923(8) 0.3654(7) 0.1037(19) Uani 0.363(3) 1 d D . P C 2
H54D H 1.125759 0.305543 0.410008 0.156 Uiso 0.363(3) 1 calc R . P C 2
H54E H 1.238917 0.259487 0.357201 0.156 Uiso 0.363(3) 1 calc R . P C 2
H54F H 1.105504 0.365521 0.338808 0.156 Uiso 0.363(3) 1 calc R . P C 2
C44B C 0.448(2) 0.333(2) -0.1445(9) 0.157(4) Uani 0.280(6) 1 d . . P A 3
H44D H 0.437184 0.413810 -0.138158 0.236 Uiso 0.280(6) 1 calc R . P A 3
H44E H 0.523130 0.309305 -0.175117 0.236 Uiso 0.280(6) 1 calc R . P A 3
H44F H 0.359311 0.323998 -0.160435 0.236 Uiso 0.280(6) 1 calc R . P A 3
C46B C 0.625(2) 0.278(2) -0.0565(10) 0.153(4) Uani 0.280(6) 1 d . . P A 3
H46D H 0.612436 0.359723 -0.051355 0.229 Uiso 0.280(6) 1 calc R . P A 3
H46E H 0.647750 0.232199 -0.015498 0.229 Uiso 0.280(6) 1 calc R . P A 3
H46F H 0.702556 0.253745 -0.086113 0.229 Uiso 0.280(6) 1 calc R . P A 3
C45B C 0.501(2) 0.1406(11) -0.0915(10) 0.097(2) Uani 0.280(6) 1 d . . P A 3
H45D H 0.524868 0.093803 -0.050765 0.146 Uiso 0.280(6) 1 calc R . P A 3
H45E H 0.412444 0.130686 -0.107232 0.146 Uiso 0.280(6) 1 calc R . P A 3
H45F H 0.576263 0.115993 -0.121914 0.146 Uiso 0.280(6) 1 calc R . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C1 1.750(2) . ?
S C12 1.748(2) . ?
N1 C4 1.435(3) . ?
N1 C13 1.402(3) . ?
N1 C25 1.400(3) . ?
N2 C9 1.435(3) . ?
N2 C28 1.398(3) . ?
N2 C40 1.406(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.376(3) . ?
C11 C12 1.395(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.391(3) . ?
C16 C43 1.540(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.528(3) . ?
C19 C20 1.532(3) . ?
C19 C26 1.524(3) . ?
C19 C27 1.539(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.390(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.382(3) . ?
C22 C47A 1.533(10) . ?
C22 C47B 1.539(10) . ?
C23 C24 1.377(3) . ?
C24 C25 1.390(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.382(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.394(3) . ?
C31 C51A 1.525(7) . ?
C31 C51B 1.546(12) . ?
C32 C33 1.392(3) . ?
C33 C34 1.524(3) . ?
C34 C35 1.528(3) . ?
C34 C41 1.528(3) . ?
C34 C42 1.542(3) . ?
C35 C36 1.393(3) . ?
C35 C40 1.395(3) . ?
C36 C37 1.389(3) . ?
C37 C38 1.380(3) . ?
C37 C55 1.535(3) . ?
C38 C39 1.376(3) . ?
C39 C40 1.390(3) . ?
C43 C44A 1.474(6) . ?
C43 C45A 1.487(5) . ?
C43 C46A 1.525(6) . ?
C43 C44B 1.482(18) . ?
C43 C46B 1.588(19) . ?
C43 C45B 1.445(15) . ?
C55 C56 1.536(4) . ?
C55 C57 1.511(4) . ?
C55 C58 1.500(4) . ?
C47A C48A 1.526(11) . ?
C47A C49A 1.521(10) . ?
C47A C50A 1.516(11) . ?
C51A C52A 1.513(8) . ?
C51A C53A 1.521(8) . ?
C51A C54A 1.513(8) . ?
C47B C48B 1.527(10) . ?
C47B C49B 1.530(10) . ?
C47B C50B 1.520(11) . ?
C51B C52B 1.498(12) . ?
C51B C53B 1.498(12) . ?
C51B C54B 1.497(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
C12 S C1 91.18(10) . . ?
C13 N1 C4 119.27(17) . . ?
C25 N1 C4 120.09(16) . . ?
C25 N1 C13 120.63(17) . . ?
C28 N2 C9 119.71(16) . . ?
C28 N2 C40 120.84(17) . . ?
C40 N2 C9 119.35(17) . . ?
C2 C1 S 126.73(17) . . ?
C2 C1 C6 120.97(19) . . ?
C6 C1 S 112.29(15) . . ?
C3 C2 C1 118.6(2) . . ?
C2 C3 C4 120.7(2) . . ?
C3 C4 N1 121.06(19) . . ?
C5 C4 N1 118.38(19) . . ?
C5 C4 C3 120.56(19) . . ?
C4 C5 C6 119.85(19) . . ?
C1 C6 C7 112.15(17) . . ?
C5 C6 C1 119.22(18) . . ?
C5 C6 C7 128.63(18) . . ?
C8 C7 C6 128.69(18) . . ?
C8 C7 C12 119.36(18) . . ?
C12 C7 C6 111.89(18) . . ?
C9 C8 C7 119.89(19) . . ?
C8 C9 N2 118.40(19) . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 N2 121.34(19) . . ?
C11 C10 C9 121.0(2) . . ?
C10 C11 C12 118.7(2) . . ?
C7 C12 S 112.45(15) . . ?
C11 C12 S 126.84(17) . . ?
C11 C12 C7 120.7(2) . . ?
C14 C13 N1 120.15(19) . . ?
C14 C13 C18 119.51(19) . . ?
C18 C13 N1 120.34(18) . . ?
C15 C14 C13 120.9(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 116.7(2) . . ?
C15 C16 C43 121.9(2) . . ?
C17 C16 C43 121.4(2) . . ?
C16 C17 C18 123.7(2) . . ?
C13 C18 C17 117.61(19) . . ?
C13 C18 C19 120.99(18) . . ?
C17 C18 C19 121.21(19) . . ?
C18 C19 C20 110.05(17) . . ?
C18 C19 C27 107.82(17) . . ?
C20 C19 C27 107.19(17) . . ?
C26 C19 C18 111.65(18) . . ?
C26 C19 C20 110.94(18) . . ?
C26 C19 C27 109.0(2) . . ?
C21 C20 C19 120.89(19) . . ?
C25 C20 C19 121.16(18) . . ?
C25 C20 C21 117.58(19) . . ?
C22 C21 C20 123.9(2) . . ?
C21 C22 C47A 125.1(5) . . ?
C21 C22 C47B 119.1(4) . . ?
C23 C22 C21 116.5(2) . . ?
C23 C22 C47A 118.4(5) . . ?
C23 C22 C47B 124.2(4) . . ?
C24 C23 C22 121.6(2) . . ?
C23 C24 C25 120.8(2) . . ?
C20 C25 N1 120.02(18) . . ?
C20 C25 C24 119.65(19) . . ?
C24 C25 N1 120.34(19) . . ?
C29 C28 N2 120.49(19) . . ?
C29 C28 C33 119.28(19) . . ?
C33 C28 N2 120.23(18) . . ?
C30 C29 C28 120.8(2) . . ?
C31 C30 C29 121.8(2) . . ?
C30 C31 C32 116.4(2) . . ?
C30 C31 C51A 123.4(3) . . ?
C30 C31 C51B 120.7(5) . . ?
C32 C31 C51A 120.2(3) . . ?
C32 C31 C51B 122.7(5) . . ?
C33 C32 C31 123.8(2) . . ?
C28 C33 C34 120.96(18) . . ?
C32 C33 C28 117.88(18) . . ?
C32 C33 C34 120.86(19) . . ?
C33 C34 C35 110.85(17) . . ?
C33 C34 C41 110.41(17) . . ?
C33 C34 C42 107.50(17) . . ?
C35 C34 C41 111.03(18) . . ?
C35 C34 C42 107.58(18) . . ?
C41 C34 C42 109.4(2) . . ?
C36 C35 C34 121.19(19) . . ?
C36 C35 C40 117.69(19) . . ?
C40 C35 C34 120.95(18) . . ?
C37 C36 C35 124.0(2) . . ?
C36 C37 C55 120.8(2) . . ?
C38 C37 C36 116.3(2) . . ?
C38 C37 C55 122.9(2) . . ?
C39 C38 C37 121.7(2) . . ?
C38 C39 C40 121.1(2) . . ?
C35 C40 N2 120.32(19) . . ?
C39 C40 N2 120.5(2) . . ?
C39 C40 C35 119.13(19) . . ?
C16 C43 C46B 105.5(5) . . ?
C44A C43 C16 109.7(3) . . ?
C44A C43 C45A 109.2(4) . . ?
C44A C43 C46A 109.2(5) . . ?
C45A C43 C16 113.7(2) . . ?
C45A C43 C46A 105.2(4) . . ?
C46A C43 C16 109.7(3) . . ?
C44B C43 C16 108.3(6) . . ?
C44B C43 C46B 109.4(13) . . ?
C45B C43 C16 112.5(5) . . ?
C45B C43 C44B 110.6(12) . . ?
C45B C43 C46B 110.5(11) . . ?
C37 C55 C56 109.4(2) . . ?
C57 C55 C37 112.3(2) . . ?
C57 C55 C56 107.0(3) . . ?
C58 C55 C37 109.9(2) . . ?
C58 C55 C56 108.5(3) . . ?
C58 C55 C57 109.7(3) . . ?
C48A C47A C22 107.7(7) . . ?
C49A C47A C22 109.6(7) . . ?
C49A C47A C48A 112.1(9) . . ?
C50A C47A C22 111.4(8) . . ?
C50A C47A C48A 107.0(8) . . ?
C50A C47A C49A 109.0(8) . . ?
C52A C51A C31 107.8(5) . . ?
C52A C51A C53A 106.6(5) . . ?
C53A C51A C31 113.1(5) . . ?
C54A C51A C31 111.5(5) . . ?
C54A C51A C52A 110.3(6) . . ?
C54A C51A C53A 107.3(5) . . ?
C48B C47B C22 111.8(7) . . ?
C48B C47B C49B 107.2(8) . . ?
C49B C47B C22 111.4(7) . . ?
C50B C47B C22 107.7(8) . . ?
C50B C47B C48B 110.9(9) . . ?
C50B C47B C49B 107.8(9) . . ?
C52B C51B C31 106.9(8) . . ?
C52B C51B C53B 107.2(10) . . ?
C53B C51B C31 112.5(9) . . ?
C54B C51B C31 109.3(8) . . ?
C54B C51B C52B 110.8(11) . . ?
C54B C51B C53B 110.1(10) . . ?

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

#===END
_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 
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data_DtBuAcDBT_17s366
_database_code_depnum_ccdc_archive 'CCDC 1901571'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2018-10-11
_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         'C58 H66 N2 S'
_chemical_formula_sum            'C58 H66 N2 S'
_chemical_formula_weight         823.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7054(5)
_cell_length_b                   12.0521(6)
_cell_length_c                   21.3945(10)
_cell_angle_alpha                83.6147(19)
_cell_angle_beta                 88.817(2)
_cell_angle_gamma                74.1306(18)
_cell_volume                     2392.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9573
_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 0.1108 before and 0.0453 after correction. The Ratio of 
  minimum to maximum transmission is 0.9573. The λ/2 correction factor 
  is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 1.00 0.0650
-1.00 0.00 -1.00 0.1250
-2.00 -1.00 2.00 0.2200
0.00 1.00 -2.00 0.1520
0.00 -1.00 2.00 0.1800
0.00 -2.00 -1.00 0.1050
0.00 2.00 1.00 0.0990
-1.00 2.00 -1.00 0.1220
0.00 -1.00 -1.00 0.0990
0.00 1.00 2.00 0.1550
0.00 -2.00 1.00 0.1440

_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.209
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6465
_reflns_number_total             8436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/2 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.256
_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)+(0.0460P)²+1.2212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          
;
 t-Bu group C(43)Me₃ is rotationally disordered between two orientations, 
 A and B, with occupancies 0.886(5) and 0.114(5), respectively. The C(43) atom 
 is not disordered.
  t-Bu group C(47)Me₃ is disordered [including C(47)] by rotation and tilt, 
 between two orientations, A and B, with occupancies 0.729(5) and 0.271(5), 
 respectively.
   t-Bu group C(51)Me₃ is disordered [including C(51)] by rotation and tilt, 
 between two orientations, A and B, with occupancies 0.708(2) and 0.292(2), 
 respectively. 
   All ordered methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Major components of disordered 
 methyl groups were refined likewise, with U of H atoms fixed to 1.5 U(eq) of 
 the carbon atoms. 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
 C49B-C47B \\sim C48B-C47B \\sim C50B-C47B \\sim C48A-C47A \\sim C49A-C47A
\\sim C50A-C47A
 with sigma of 0.02
 C54A-C51A \\sim C53B-C51B \\sim C52A-C51A \\sim C54B-C51B \\sim C44A-H44C
\\sim C52B-C51B \\sim C53A-
 C51A
 with sigma of 0.02
 C51A-C31 \\sim C51B-C31
 with sigma of 0.02
 C47B-C22 \\sim C47A-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51A) = Uanis(C51B)
Uanis(C52B) = Uanis(C52A)
Uanis(C53A) = Uanis(C53B)
Uanis(C54A) = Uanis(C54B)
Uanis(C47A) = Uanis(C47B)
4. Others
 Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(C47B)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
 Sof(C51B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53B)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(3)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53A)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Uiso(H26A)=Uiso(H26B)=Uiso(H26C)=FVAR(4)
 Uiso(H27A)=Uiso(H27B)=Uiso(H27C)=FVAR(5)
 Uiso(H41A)=Uiso(H41B)=Uiso(H41C)=FVAR(6)
 Uiso(H42A)=Uiso(H42B)=Uiso(H42C)=FVAR(7)
 Uiso(H56A)=Uiso(H56B)=Uiso(H56C)=FVAR(8)
 Uiso(H57A)=Uiso(H57B)=Uiso(H57C)=FVAR(9)
 Uiso(H58A)=Uiso(H58B)=Uiso(H58C)=FVAR(10)
5.a Me refined with riding coordinates:
 C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C50B(H50D,H50E,H50F), C52B(H52D,
 H52E,H52F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C44B(H44D,H44E,H44F),
 C46B(H46D,H46E,H46F), C45B(H45D,H45E,H45F)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32), C36(H36),
  C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C46A(H46A,H46B,H46C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C48A(H48A,H48B,
 H48C), C49A(H49A,H49B,H49C), C50A(H50A,H50B,H50C), C52A(H52A,H52B,H52C),
 C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C)
;
_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
S S 0.12008(5) 0.82251(4) 0.22903(2) 0.02879(14) Uani 1 1 d . . . . .
N1 N 0.05728(16) 0.42509(13) 0.10262(7) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.47910(16) 0.43537(13) 0.40031(7) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.08495(19) 0.71434(15) 0.18857(8) 0.0242(4) Uani 1 1 d . . . . .
C2 C -0.0059(2) 0.73112(16) 0.13721(9) 0.0294(4) Uani 1 1 d . . . . .
H2 H -0.059896 0.806979 0.121316 0.035 Uiso 1 1 calc R . . . .
C3 C -0.0165(2) 0.63534(16) 0.10947(9) 0.0294(4) Uani 1 1 d . . . . .
H3 H -0.078795 0.645428 0.074372 0.035 Uiso 1 1 calc R . . . .
C4 C 0.06343(19) 0.52436(15) 0.13261(8) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.15168(18) 0.50765(15) 0.18450(8) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.204319 0.431452 0.200526 0.026 Uiso 1 1 calc R . . . .
C6 C 0.16343(18) 0.60261(14) 0.21329(8) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.24944(18) 0.60479(15) 0.26745(8) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.33163(18) 0.51188(15) 0.30705(8) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.339996 0.434474 0.298806 0.027 Uiso 1 1 calc R . . . .
C9 C 0.40099(19) 0.53275(16) 0.35838(8) 0.0258(4) Uani 1 1 d . . . . .
C10 C 0.3933(2) 0.64552(17) 0.36951(9) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.444955 0.658398 0.403984 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3117(2) 0.73939(17) 0.33118(9) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.305818 0.816495 0.339217 0.037 Uiso 1 1 calc R . . . .
C12 C 0.23830(19) 0.71841(15) 0.28061(8) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.16087(18) 0.38397(15) 0.05798(8) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.2354(2) 0.45744(16) 0.02740(9) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.213459 0.535821 0.036325 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3404(2) 0.41872(16) -0.01554(9) 0.0295(4) Uani 1 1 d . . . . .
H15 H 0.388946 0.471045 -0.035913 0.035 Uiso 1 1 calc R . . . .
C16 C 0.37668(19) 0.30458(16) -0.02962(9) 0.0281(4) Uani 1 1 d . . . . .
C17 C 0.29902(19) 0.23314(15) 0.00080(9) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.321964 0.154692 -0.008071 0.031 Uiso 1 1 calc R . . . .
C18 C 0.18979(18) 0.26961(15) 0.04344(8) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.11106(19) 0.18527(15) 0.07569(8) 0.0247(4) Uani 1 1 d . . . . .
C20 C -0.02457(19) 0.25136(15) 0.10761(8) 0.0244(4) Uani 1 1 d . . . . .
C21 C -0.12847(19) 0.19559(16) 0.12809(9) 0.0287(4) Uani 1 1 d . . . . .
H21 H -0.116978 0.118800 0.118006 0.034 Uiso 1 1 calc R . . . .
C22 C -0.24797(19) 0.24627(17) 0.16245(9) 0.0288(4) Uani 1 1 d D . . . .
C23 C -0.2605(2) 0.35794(17) 0.17683(9) 0.0300(4) Uani 1 1 d . . . . .
H23 H -0.339681 0.395055 0.200883 0.036 Uiso 1 1 calc R . . . .
C24 C -0.16123(19) 0.41627(16) 0.15717(9) 0.0289(4) Uani 1 1 d . . . . .
H24 H -0.173470 0.493088 0.167369 0.035 Uiso 1 1 calc R . . . .
C25 C -0.04271(19) 0.36408(15) 0.12242(8) 0.0240(4) Uani 1 1 d . . . . .
C26 C 0.0720(2) 0.11267(18) 0.02795(10) 0.0386(5) Uani 1 1 d . . . . .
H26A H 0.030551 0.053852 0.049984 0.045(4) Uiso 1 1 calc GR . . . .
H26B H 0.158406 0.074409 0.005833 0.045(4) Uiso 1 1 calc GR . . . .
H26C H 0.002097 0.163321 -0.002483 0.045(4) Uiso 1 1 calc GR . . . .
C27 C 0.2099(2) 0.10449(18) 0.12674(10) 0.0371(5) Uani 1 1 d . . . . .
H27A H 0.229827 0.150274 0.158801 0.045(4) Uiso 1 1 calc GR . . . .
H27B H 0.299998 0.064541 0.107726 0.045(4) Uiso 1 1 calc GR . . . .
H27C H 0.162999 0.047102 0.146270 0.045(4) Uiso 1 1 calc GR . . . .
C28 C 0.61940(19) 0.37668(15) 0.38577(8) 0.0243(4) Uani 1 1 d . . . . .
C29 C 0.6965(2) 0.42837(16) 0.34164(9) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.652487 0.503119 0.320704 0.033 Uiso 1 1 calc R . . . .
C30 C 0.8361(2) 0.37259(16) 0.32786(9) 0.0277(4) Uani 1 1 d . . . . .
H30 H 0.886042 0.409337 0.297121 0.033 Uiso 1 1 calc R . . . .
C31 C 0.90518(19) 0.26419(16) 0.35783(9) 0.0281(4) Uani 1 1 d D . . . .
C32 C 0.82515(19) 0.21341(16) 0.40116(9) 0.0291(4) Uani 1 1 d . . . . .
H32 H 0.869752 0.138563 0.421847 0.035 Uiso 1 1 calc R . . . .
C33 C 0.68381(19) 0.26591(15) 0.41589(8) 0.0247(4) Uani 1 1 d . . . . .
C34 C 0.59834(19) 0.19964(16) 0.45885(9) 0.0270(4) Uani 1 1 d . . . . .
C35 C 0.46352(19) 0.28302(16) 0.48252(9) 0.0257(4) Uani 1 1 d . . . . .
C36 C 0.3855(2) 0.24607(17) 0.53190(9) 0.0298(4) Uani 1 1 d . . . . .
H36 H 0.419883 0.168557 0.551092 0.036 Uiso 1 1 calc R . . . .
C37 C 0.2599(2) 0.31588(17) 0.55494(9) 0.0315(5) Uani 1 1 d . . . . .
C38 C 0.2129(2) 0.42820(18) 0.52580(10) 0.0350(5) Uani 1 1 d . . . . .
H38 H 0.129167 0.479478 0.540675 0.042 Uiso 1 1 calc R . . . .
C39 C 0.2853(2) 0.46735(17) 0.47553(9) 0.0333(5) Uani 1 1 d . . . . .
H39 H 0.249716 0.544644 0.456199 0.040 Uiso 1 1 calc R . . . .
C40 C 0.40941(19) 0.39553(16) 0.45272(8) 0.0264(4) Uani 1 1 d . . . . .
C41 C 0.6920(2) 0.12893(19) 0.51384(10) 0.0391(5) Uani 1 1 d . . . . .
H41A H 0.772705 0.071153 0.497756 0.044(3) Uiso 1 1 calc GR . . . .
H41B H 0.635024 0.089459 0.541946 0.044(3) Uiso 1 1 calc GR . . . .
H41C H 0.728420 0.180811 0.537083 0.044(3) Uiso 1 1 calc GR . . . .
C42 C 0.5508(2) 0.11674(17) 0.41941(10) 0.0372(5) Uani 1 1 d . . . . .
H42A H 0.490509 0.161915 0.384167 0.050(4) Uiso 1 1 calc GR . . . .
H42B H 0.496317 0.072404 0.445838 0.050(4) Uiso 1 1 calc GR . . . .
H42C H 0.635521 0.063235 0.403159 0.050(4) Uiso 1 1 calc GR . . . .
C43 C 0.4971(2) 0.25783(17) -0.07512(10) 0.0347(5) Uani 1 1 d . . . . .
C44A C 0.6256(3) 0.1795(3) -0.03737(15) 0.0735(12) Uani 0.886(5) 1 d D . P A 1
H44A H 0.657640 0.224062 -0.007805 0.110 Uiso 0.886(5) 1 calc GR . P A 1
H44B H 0.703612 0.149785 -0.066068 0.110 Uiso 0.886(5) 1 calc GR . P A 1
H44C H 0.597970 0.114380 -0.013990 0.110 Uiso 0.886(5) 1 calc DGR . P A 1
C45A C 0.5447(3) 0.3543(2) -0.11344(15) 0.0562(10) Uani 0.886(5) 1 d . . P A 1
H45A H 0.462009 0.408350 -0.135943 0.084 Uiso 0.886(5) 1 calc GR . P A 1
H45B H 0.616936 0.320982 -0.143812 0.084 Uiso 0.886(5) 1 calc GR . P A 1
H45C H 0.585883 0.395943 -0.085302 0.084 Uiso 0.886(5) 1 calc GR . P A 1
C46A C 0.4484(4) 0.1883(3) -0.12088(16) 0.0703(12) Uani 0.886(5) 1 d . . P A 1
H46A H 0.420435 0.123406 -0.097456 0.105 Uiso 0.886(5) 1 calc GR . P A 1
H46B H 0.527065 0.158224 -0.149236 0.105 Uiso 0.886(5) 1 calc GR . P A 1
H46C H 0.366347 0.238416 -0.145505 0.105 Uiso 0.886(5) 1 calc GR . P A 1
C55 C 0.1785(2) 0.26689(18) 0.60884(10) 0.0385(5) Uani 1 1 d . . . . .
C56 C 0.2817(3) 0.2025(2) 0.66207(11) 0.0606(7) Uani 1 1 d . . . . .
H56A H 0.352355 0.136767 0.646547 0.073(5) Uiso 1 1 calc GR . . . .
H56B H 0.228039 0.174023 0.696593 0.073(5) Uiso 1 1 calc GR . . . .
H56C H 0.331004 0.255425 0.677258 0.073(5) Uiso 1 1 calc GR . . . .
C57 C 0.0641(3) 0.3629(2) 0.63584(12) 0.0554(7) Uani 1 1 d . . . . .
H57A H 0.108808 0.419045 0.650656 0.074(5) Uiso 1 1 calc GR . . . .
H57B H 0.017187 0.329150 0.671088 0.074(5) Uiso 1 1 calc GR . . . .
H57C H -0.007221 0.402227 0.603129 0.074(5) Uiso 1 1 calc GR . . . .
C58 C 0.1050(3) 0.1836(2) 0.58395(13) 0.0573(7) Uani 1 1 d . . . . .
H58A H 0.035450 0.225773 0.551103 0.070(5) Uiso 1 1 calc GR . . . .
H58B H 0.055426 0.150412 0.618420 0.070(5) Uiso 1 1 calc GR . . . .
H58C H 0.176884 0.121145 0.566344 0.070(5) Uiso 1 1 calc GR . . . .
C47A C -0.3646(6) 0.1874(5) 0.1835(3) 0.0345(8) Uani 0.729(5) 1 d D . P B 1
C48A C -0.3659(4) 0.1705(3) 0.25568(14) 0.0480(11) Uani 0.729(5) 1 d D . P B 1
H48A H -0.442521 0.135188 0.269802 0.072 Uiso 0.729(5) 1 calc GR . P B 1
H48B H -0.382654 0.245982 0.271866 0.072 Uiso 0.729(5) 1 calc GR . P B 1
H48C H -0.273474 0.119665 0.271436 0.072 Uiso 0.729(5) 1 calc GR . P B 1
C49A C -0.5095(3) 0.2640(3) 0.15859(19) 0.0532(11) Uani 0.729(5) 1 d D . P B 1
H49A H -0.584968 0.227845 0.173408 0.080 Uiso 0.729(5) 1 calc GR . P B 1
H49B H -0.508972 0.273061 0.112502 0.080 Uiso 0.729(5) 1 calc GR . P B 1
H49C H -0.527811 0.340353 0.173875 0.080 Uiso 0.729(5) 1 calc GR . P B 1
C50A C -0.3380(5) 0.0684(4) 0.1604(2) 0.0508(12) Uani 0.729(5) 1 d D . P B 1
H50A H -0.416937 0.035086 0.173502 0.076 Uiso 0.729(5) 1 calc GR . P B 1
H50B H -0.247799 0.017285 0.178368 0.076 Uiso 0.729(5) 1 calc GR . P B 1
H50C H -0.332218 0.076125 0.114378 0.076 Uiso 0.729(5) 1 calc GR . P B 1
C51A C 1.0588(6) 0.1987(5) 0.3440(3) 0.0327(7) Uani 0.708(2) 1 d D . P C 1
C52A C 1.1452(4) 0.1742(4) 0.40505(17) 0.0672(11) Uani 0.708(2) 1 d D . P C 1
H52A H 1.104304 0.126259 0.436024 0.101 Uiso 0.708(2) 1 calc GR . P C 1
H52B H 1.142075 0.247689 0.421371 0.101 Uiso 0.708(2) 1 calc GR . P C 1
H52C H 1.244838 0.132996 0.397040 0.101 Uiso 0.708(2) 1 calc GR . P C 1
C53A C 1.1301(3) 0.2695(3) 0.29671(16) 0.0428(7) Uani 0.708(2) 1 d D . P C 1
H53A H 1.227174 0.223261 0.288169 0.064 Uiso 0.708(2) 1 calc GR . P C 1
H53B H 1.134789 0.340219 0.314107 0.064 Uiso 0.708(2) 1 calc GR . P C 1
H53C H 1.073939 0.290399 0.257503 0.064 Uiso 0.708(2) 1 calc GR . P C 1
C54A C 1.0639(4) 0.0856(3) 0.3172(2) 0.0676(11) Uani 0.708(2) 1 d D . P C 1
H54A H 1.027010 0.035128 0.348252 0.101 Uiso 0.708(2) 1 calc GR . P C 1
H54B H 1.163139 0.046517 0.307175 0.101 Uiso 0.708(2) 1 calc GR . P C 1
H54C H 1.004952 0.102490 0.278825 0.101 Uiso 0.708(2) 1 calc GR . P C 1
C47B C -0.3474(15) 0.1705(13) 0.1882(7) 0.0345(8) Uani 0.271(5) 1 d D . P B 2
C48B C -0.2701(11) 0.0722(11) 0.2384(6) 0.083(5) Uani 0.271(5) 1 d D . P B 2
H48D H -0.238378 0.105797 0.273267 0.125 Uiso 0.271(5) 1 calc R . P B 2
H48E H -0.336039 0.027044 0.254142 0.125 Uiso 0.271(5) 1 calc R . P B 2
H48F H -0.186842 0.021419 0.219589 0.125 Uiso 0.271(5) 1 calc R . P B 2
C49B C -0.4818(10) 0.2433(9) 0.2193(6) 0.067(4) Uani 0.271(5) 1 d D . P B 2
H49D H -0.452893 0.276360 0.255022 0.101 Uiso 0.271(5) 1 calc R . P B 2
H49E H -0.534516 0.306144 0.188472 0.101 Uiso 0.271(5) 1 calc R . P B 2
H49F H -0.543365 0.193658 0.234014 0.101 Uiso 0.271(5) 1 calc R . P B 2
C50B C -0.3988(18) 0.1209(17) 0.1327(8) 0.093(6) Uani 0.271(5) 1 d D . P B 2
H50D H -0.315785 0.073986 0.111769 0.139 Uiso 0.271(5) 1 calc R . P B 2
H50E H -0.461058 0.072336 0.148161 0.139 Uiso 0.271(5) 1 calc R . P B 2
H50F H -0.452210 0.184821 0.102618 0.139 Uiso 0.271(5) 1 calc R . P B 2
C51B C 1.0679(14) 0.2095(11) 0.3461(6) 0.0327(7) Uani 0.292(2) 1 d D . P C 2
C52B C 1.0796(9) 0.1863(10) 0.2788(4) 0.0672(11) Uani 0.292(2) 1 d D . P C 2
H52D H 1.023947 0.132192 0.271637 0.101 Uiso 0.292(2) 1 calc R . P C 2
H52E H 1.042321 0.259319 0.251799 0.101 Uiso 0.292(2) 1 calc R . P C 2
H52F H 1.180344 0.152337 0.268861 0.101 Uiso 0.292(2) 1 calc R . P C 2
C53B C 1.1252(8) 0.0962(7) 0.3863(4) 0.0428(7) Uani 0.292(2) 1 d D . P C 2
H53D H 1.118429 0.109610 0.430745 0.064 Uiso 0.292(2) 1 calc R . P C 2
H53E H 1.068969 0.042761 0.378535 0.064 Uiso 0.292(2) 1 calc R . P C 2
H53F H 1.225653 0.062339 0.375848 0.064 Uiso 0.292(2) 1 calc R . P C 2
C54B C 1.1520(9) 0.2920(7) 0.3585(6) 0.0676(11) Uani 0.292(2) 1 d D . P C 2
H54D H 1.143025 0.306050 0.402822 0.101 Uiso 0.292(2) 1 calc R . P C 2
H54E H 1.253059 0.258473 0.348908 0.101 Uiso 0.292(2) 1 calc R . P C 2
H54F H 1.115036 0.365456 0.331846 0.101 Uiso 0.292(2) 1 calc R . P C 2
C44B C 0.468(3) 0.331(2) -0.1385(12) 0.059(7) Uiso 0.114(5) 1 d . . P A 3
H44D H 0.450049 0.413410 -0.132355 0.089 Uiso 0.114(5) 1 calc R . P A 3
H44E H 0.551360 0.308549 -0.165592 0.089 Uiso 0.114(5) 1 calc R . P A 3
H44F H 0.383912 0.319280 -0.158330 0.089 Uiso 0.114(5) 1 calc R . P A 3
C46B C 0.643(2) 0.269(2) -0.0448(11) 0.058(7) Uiso 0.114(5) 1 d . . P A 3
H46D H 0.634954 0.351342 -0.041356 0.086 Uiso 0.114(5) 1 calc R . P A 3
H46E H 0.658517 0.225779 -0.002892 0.086 Uiso 0.114(5) 1 calc R . P A 3
H46F H 0.724004 0.238125 -0.071757 0.086 Uiso 0.114(5) 1 calc R . P A 3
C45B C 0.526(3) 0.132(2) -0.0770(15) 0.078(9) Uiso 0.114(5) 1 d . . P A 3
H45D H 0.543378 0.092649 -0.034215 0.116 Uiso 0.114(5) 1 calc R . P A 3
H45E H 0.443308 0.115490 -0.095442 0.116 Uiso 0.114(5) 1 calc R . P A 3
H45F H 0.610756 0.104759 -0.102704 0.116 Uiso 0.114(5) 1 calc R . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C1 1.7525(18) . ?
S C12 1.7508(19) . ?
N1 C4 1.435(2) . ?
N1 C13 1.401(2) . ?
N1 C25 1.402(2) . ?
N2 C9 1.437(2) . ?
N2 C28 1.399(2) . ?
N2 C40 1.404(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.404(2) . ?
C2 C3 1.384(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.379(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.449(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.403(2) . ?
C8 C9 1.381(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.390(3) . ?
C13 C14 1.392(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.377(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.394(2) . ?
C16 C43 1.532(3) . ?
C17 C18 1.394(2) . ?
C18 C19 1.530(2) . ?
C19 C20 1.531(2) . ?
C19 C26 1.532(3) . ?
C19 C27 1.535(3) . ?
C20 C21 1.395(2) . ?
C20 C25 1.393(2) . ?
C21 C22 1.391(3) . ?
C22 C23 1.386(3) . ?
C22 C47A 1.528(5) . ?
C22 C47B 1.555(14) . ?
C23 C24 1.374(3) . ?
C24 C25 1.394(2) . ?
C28 C29 1.391(2) . ?
C28 C33 1.399(3) . ?
C29 C30 1.380(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.393(3) . ?
C31 C51A 1.525(6) . ?
C31 C51B 1.563(13) . ?
C32 C33 1.390(2) . ?
C33 C34 1.529(2) . ?
C34 C35 1.531(2) . ?
C34 C41 1.528(3) . ?
C34 C42 1.542(3) . ?
C35 C36 1.391(3) . ?
C35 C40 1.397(3) . ?
C36 C37 1.394(3) . ?
C37 C38 1.384(3) . ?
C37 C55 1.539(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.392(3) . ?
C43 C44A 1.525(4) . ?
C43 C45A 1.518(3) . ?
C43 C46A 1.517(3) . ?
C43 C44B 1.52(2) . ?
C43 C46B 1.62(2) . ?
C43 C45B 1.47(3) . ?
C55 C56 1.525(3) . ?
C55 C57 1.525(3) . ?
C55 C58 1.525(3) . ?
C47A C48A 1.536(6) . ?
C47A C49A 1.525(6) . ?
C47A C50A 1.522(6) . ?
C51A C52A 1.524(6) . ?
C51A C53A 1.527(6) . ?
C51A C54A 1.524(6) . ?
C47B C48B 1.543(13) . ?
C47B C49B 1.543(13) . ?
C47B C50B 1.538(13) . ?
C51B C52B 1.492(13) . ?
C51B C53B 1.502(12) . ?
C51B C54B 1.495(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S C1 91.31(8) . . ?
C13 N1 C4 119.03(14) . . ?
C13 N1 C25 120.75(14) . . ?
C25 N1 C4 119.93(14) . . ?
C28 N2 C9 119.53(14) . . ?
C28 N2 C40 121.08(15) . . ?
C40 N2 C9 119.22(14) . . ?
C2 C1 S 126.59(14) . . ?
C2 C1 C6 121.25(16) . . ?
C6 C1 S 112.15(13) . . ?
C3 C2 C1 118.79(17) . . ?
C2 C3 C4 120.49(17) . . ?
C3 C4 N1 120.82(16) . . ?
C5 C4 N1 118.55(16) . . ?
C5 C4 C3 120.63(16) . . ?
C4 C5 C6 119.83(16) . . ?
C1 C6 C7 112.15(15) . . ?
C5 C6 C1 118.99(16) . . ?
C5 C6 C7 128.86(16) . . ?
C8 C7 C6 128.68(16) . . ?
C8 C7 C12 119.20(16) . . ?
C12 C7 C6 112.05(15) . . ?
C9 C8 C7 119.67(16) . . ?
C8 C9 N2 118.53(16) . . ?
C8 C9 C10 120.50(17) . . ?
C10 C9 N2 120.96(16) . . ?
C11 C10 C9 120.98(18) . . ?
C10 C11 C12 118.49(17) . . ?
C7 C12 S 112.28(13) . . ?
C11 C12 S 126.58(14) . . ?
C11 C12 C7 121.09(17) . . ?
C14 C13 N1 119.94(16) . . ?
C14 C13 C18 119.46(16) . . ?
C18 C13 N1 120.60(15) . . ?
C15 C14 C13 121.28(17) . . ?
C14 C15 C16 121.24(17) . . ?
C15 C16 C17 116.45(16) . . ?
C15 C16 C43 122.37(16) . . ?
C17 C16 C43 121.18(16) . . ?
C16 C17 C18 124.09(17) . . ?
C13 C18 C19 121.58(15) . . ?
C17 C18 C13 117.39(16) . . ?
C17 C18 C19 120.94(16) . . ?
C18 C19 C20 110.53(14) . . ?
C18 C19 C26 110.52(15) . . ?
C18 C19 C27 108.50(14) . . ?
C20 C19 C26 109.87(15) . . ?
C20 C19 C27 108.00(15) . . ?
C26 C19 C27 109.37(16) . . ?
C21 C20 C19 120.21(16) . . ?
C25 C20 C19 121.78(15) . . ?
C25 C20 C21 117.74(16) . . ?
C22 C21 C20 123.61(17) . . ?
C21 C22 C47A 124.0(3) . . ?
C21 C22 C47B 118.4(6) . . ?
C23 C22 C21 116.60(17) . . ?
C23 C22 C47A 119.3(3) . . ?
C23 C22 C47B 124.6(6) . . ?
C24 C23 C22 121.64(17) . . ?
C23 C24 C25 120.79(17) . . ?
C20 C25 N1 120.42(16) . . ?
C20 C25 C24 119.61(16) . . ?
C24 C25 N1 119.98(16) . . ?
N2 C28 C33 120.29(16) . . ?
C29 C28 N2 120.28(16) . . ?
C29 C28 C33 119.43(16) . . ?
C30 C29 C28 120.92(17) . . ?
C29 C30 C31 121.49(17) . . ?
C30 C31 C32 116.56(17) . . ?
C30 C31 C51A 123.5(3) . . ?
C30 C31 C51B 119.9(5) . . ?
C32 C31 C51A 119.9(3) . . ?
C32 C31 C51B 123.3(5) . . ?
C33 C32 C31 123.81(17) . . ?
C28 C33 C34 121.36(15) . . ?
C32 C33 C28 117.76(16) . . ?
C32 C33 C34 120.63(16) . . ?
C33 C34 C35 110.76(15) . . ?
C33 C34 C42 107.54(15) . . ?
C35 C34 C42 108.01(15) . . ?
C41 C34 C33 110.23(15) . . ?
C41 C34 C35 110.90(15) . . ?
C41 C34 C42 109.31(16) . . ?
C36 C35 C34 120.65(16) . . ?
C36 C35 C40 117.82(17) . . ?
C40 C35 C34 121.39(16) . . ?
C35 C36 C37 123.97(18) . . ?
C36 C37 C55 120.47(18) . . ?
C38 C37 C36 116.41(17) . . ?
C38 C37 C55 123.10(17) . . ?
C39 C38 C37 121.41(18) . . ?
C38 C39 C40 121.17(18) . . ?
C35 C40 N2 120.38(16) . . ?
C39 C40 N2 120.48(17) . . ?
C39 C40 C35 119.13(17) . . ?
C16 C43 C46B 106.5(9) . . ?
C44A C43 C16 108.86(18) . . ?
C45A C43 C16 112.23(17) . . ?
C45A C43 C44A 108.4(2) . . ?
C46A C43 C16 110.54(17) . . ?
C46A C43 C44A 109.1(2) . . ?
C46A C43 C45A 107.6(2) . . ?
C44B C43 C16 109.5(9) . . ?
C44B C43 C46B 109.6(14) . . ?
C45B C43 C16 112.3(11) . . ?
C45B C43 C44B 115.6(16) . . ?
C45B C43 C46B 102.7(15) . . ?
C56 C55 C37 110.38(17) . . ?
C57 C55 C37 111.60(17) . . ?
C57 C55 C56 108.0(2) . . ?
C57 C55 C58 108.21(19) . . ?
C58 C55 C37 109.20(17) . . ?
C58 C55 C56 109.5(2) . . ?
C22 C47A C48A 108.6(4) . . ?
C49A C47A C22 109.3(3) . . ?
C49A C47A C48A 109.7(4) . . ?
C50A C47A C22 112.2(4) . . ?
C50A C47A C48A 107.7(4) . . ?
C50A C47A C49A 109.2(4) . . ?
C31 C51A C53A 112.2(4) . . ?
C52A C51A C31 108.2(4) . . ?
C52A C51A C53A 107.4(4) . . ?
C52A C51A C54A 110.4(4) . . ?
C54A C51A C31 111.0(4) . . ?
C54A C51A C53A 107.6(4) . . ?
C48B C47B C22 111.5(9) . . ?
C49B C47B C22 111.4(10) . . ?
C49B C47B C48B 107.2(11) . . ?
C50B C47B C22 108.4(10) . . ?
C50B C47B C48B 110.9(13) . . ?
C50B C47B C49B 107.3(12) . . ?
C52B C51B C31 106.2(9) . . ?
C52B C51B C53B 108.2(10) . . ?
C52B C51B C54B 110.7(11) . . ?
C53B C51B C31 111.8(9) . . ?
C54B C51B C31 110.2(9) . . ?
C54B C51B C53B 109.7(10) . . ?

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

#===END
_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_DAcDBT_17s188
_database_code_depnum_ccdc_archive 'CCDC 1901569'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Batsanov'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_DAcDBT_17s188       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: extensive disorder in the main molecule
;
# Added during the CSD deposition process: Wednesday 06 March 2019 11:39 PM
# end Validation Reply Form

_audit_creation_date             2019-03-06
_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         'C42 H34 N2 S, C Cl2 D2'
_chemical_formula_sum            'C43 H34 Cl2 D2 N2 S'
_chemical_formula_weight         685.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1029(6)
_cell_length_b                   8.0200(4)
_cell_length_c                   36.8781(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.1232(15)
_cell_angle_gamma                90
_cell_volume                     3534.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9452
_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 0.1591 before and 0.0580 after correction. The Ratio of minimum to 
  maximum transmission is 0.9452. 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    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.062
_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 (340, 
340, 189 and 127 scans of 0.5° width, 10s exposure), every run at a 
different 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.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4363
_reflns_number_total             6222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+2.1131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
 C(27), C(28), C(29), C(30), C(32), C(41) and C(42) with the attached 
 hydrogens, are disordered between two positions, A and B, with occupancies 
 0.572(9) and 0.428(9), respectively.
 The CD₂Cl₂ molecule is disordered between two orientations, A 
 and B, pivoting around the C atom, with occupancies 0.7 and 0.3. 
  Methyl groups C(39)H₃ and C(40)H₃ 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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32B-C31 \\sim C32A-C31 \\sim C33-C32A \\sim C33-C32B
 with sigma of 0.02
 C42A-C32A \\sim C41B-C32B \\sim C42B-C32B \\sim C41A-C32A
 with sigma of 0.02
 C30B-C29B \\sim C30A-C29A
 with sigma of 0.02
 C29B-C28B \\sim C29A-C28A
 with sigma of 0.02
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C27A-C26 \\sim C27B-C26
 with sigma of 0.02
 C31-C30B \\sim C31-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C32A) = Uiso(C32B)
Uiso(C27A) = Uiso(C27B)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uiso(C28A) = Uiso(C28B)
4. Others
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(H30B)=Sof(C32B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(D43D)=Sof(D43C)=1-FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C32A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(D43B)=Sof(D43A)=FVAR(1)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(2)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(3)
 Fixed Sof: Cl1A(0.7) Cl2A(0.7) Cl1B(0.3) Cl2B(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C43(D43B,D43A), C43(D43D,D43C)
5.b Me refined with riding coordinates:
 C41A(H41A,H41B,H41C), C42A(H42D,H42E,H42F), C41B(H41D,H41E,H41F), C42B(H42A,
 H42B,H42C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34), C35(H35),
  C36(H36), C37(H37), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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 0.14099(5) -0.15327(8) 0.57069(2) 0.03961(19) Uani 1 1 d . . . . .
N1 N 0.26922(14) 0.3474(2) 0.46665(5) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.34965(15) 0.3542(2) 0.67671(5) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.17295(18) -0.0179(3) 0.53678(6) 0.0316(5) Uani 1 1 d . . . . .
C2 C 0.1479(2) -0.0422(3) 0.49889(6) 0.0383(6) Uani 1 1 d . . . . .
H2 H 0.110119 -0.139877 0.489039 0.046 Uiso 1 1 calc R . . . .
C3 C 0.17923(19) 0.0788(3) 0.47621(6) 0.0380(6) Uani 1 1 d . . . . .
H3 H 0.162212 0.064886 0.450345 0.046 Uiso 1 1 calc R . . . .
C4 C 0.23568(18) 0.2219(3) 0.49053(6) 0.0308(5) Uani 1 1 d . . . . .
C5 C 0.26006(17) 0.2457(3) 0.52765(6) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.298356 0.343416 0.537257 0.033 Uiso 1 1 calc R . . . .
C6 C 0.22831(17) 0.1256(3) 0.55127(6) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.24507(17) 0.1261(3) 0.59108(6) 0.0266(5) Uani 1 1 d . . . . .
C8 C 0.29342(17) 0.2487(3) 0.61510(6) 0.0285(5) Uani 1 1 d . . . . .
H8 H 0.321474 0.348017 0.605841 0.034 Uiso 1 1 calc R . . . .
C9 C 0.30043(18) 0.2257(3) 0.65225(6) 0.0309(5) Uani 1 1 d . . . . .
C10 C 0.25886(19) 0.0806(3) 0.66598(6) 0.0376(6) Uani 1 1 d . . . . .
H10 H 0.264518 0.066404 0.691790 0.045 Uiso 1 1 calc R . . . .
C11 C 0.20995(19) -0.0421(3) 0.64294(6) 0.0370(6) Uani 1 1 d . . . . .
H11 H 0.181868 -0.140790 0.652428 0.044 Uiso 1 1 calc R . . . .
C12 C 0.20261(18) -0.0180(3) 0.60527(6) 0.0306(5) Uani 1 1 d . . . . .
C13 C 0.36353(18) 0.3177(3) 0.44951(6) 0.0317(5) Uani 1 1 d . . . . .
C14 C 0.4208(2) 0.1667(3) 0.45394(7) 0.0434(6) Uani 1 1 d . . . . .
H14 H 0.399377 0.084129 0.469937 0.052 Uiso 1 1 calc R . . . .
C15 C 0.5088(2) 0.1367(4) 0.43509(8) 0.0565(8) Uani 1 1 d . . . . .
H15 H 0.548583 0.034303 0.438529 0.068 Uiso 1 1 calc R . . . .
C16 C 0.5389(2) 0.2537(4) 0.41153(9) 0.0618(9) Uani 1 1 d . . . . .
H16 H 0.596896 0.230510 0.397652 0.074 Uiso 1 1 calc R . . . .
C17 C 0.4848(2) 0.4058(4) 0.40799(8) 0.0516(7) Uani 1 1 d . . . . .
H17 H 0.506698 0.487000 0.391774 0.062 Uiso 1 1 calc R . . . .
C18 C 0.39901(19) 0.4427(3) 0.42760(6) 0.0354(6) Uani 1 1 d . . . . .
C19 C 0.34910(19) 0.6155(3) 0.42941(7) 0.0375(6) Uani 1 1 d . . . . .
C20 C 0.22393(19) 0.5947(3) 0.42990(6) 0.0329(6) Uani 1 1 d . . . . .
C21 C 0.1432(2) 0.7025(3) 0.41240(7) 0.0411(6) Uani 1 1 d . . . . .
H21 H 0.164475 0.786295 0.396639 0.049 Uiso 1 1 calc R . . . .
C22 C 0.0326(2) 0.6914(3) 0.41729(8) 0.0478(7) Uani 1 1 d . . . . .
H22 H -0.021598 0.766033 0.404866 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0018(2) 0.5715(3) 0.44025(8) 0.0461(7) Uani 1 1 d . . . . .
H23 H -0.073444 0.565980 0.444509 0.055 Uiso 1 1 calc R . . . .
C24 C 0.07957(19) 0.4588(3) 0.45723(7) 0.0380(6) Uani 1 1 d . . . . .
H24 H 0.057333 0.375518 0.472922 0.046 Uiso 1 1 calc R . . . .
C25 C 0.19003(18) 0.4666(3) 0.45147(6) 0.0299(5) Uani 1 1 d . . . . .
C26 C 0.46050(18) 0.3343(3) 0.69404(6) 0.0293(5) Uani 1 1 d D . . . .
C31 C 0.5088(2) 0.4547(3) 0.71916(6) 0.0365(6) Uani 1 1 d D . . . .
C33 C 0.3221(2) 0.5886(3) 0.71601(6) 0.0338(6) Uani 1 1 d D . . . .
C34 C 0.2471(2) 0.6925(3) 0.72988(7) 0.0462(7) Uani 1 1 d . . . . .
H34 H 0.275492 0.773559 0.747727 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1333(3) 0.6824(4) 0.71876(8) 0.0556(8) Uani 1 1 d . . . . .
H35 H 0.084032 0.753681 0.729180 0.067 Uiso 1 1 calc R . . . .
C36 C 0.0919(2) 0.5679(3) 0.69239(8) 0.0494(7) Uani 1 1 d . . . . .
H36 H 0.013687 0.562253 0.683966 0.059 Uiso 1 1 calc R . . . .
C37 C 0.1632(2) 0.4610(3) 0.67805(7) 0.0392(6) Uani 1 1 d . . . . .
H37 H 0.133994 0.382251 0.659786 0.047 Uiso 1 1 calc R . . . .
C38 C 0.27801(19) 0.4686(3) 0.69031(6) 0.0323(6) Uani 1 1 d . . . . .
C39 C 0.4009(2) 0.6944(3) 0.46633(7) 0.0462(7) Uani 1 1 d . . . . .
H39A H 0.389133 0.620250 0.486490 0.056(4) Uiso 1 1 calc GR . . . .
H39B H 0.365272 0.802227 0.469211 0.056(4) Uiso 1 1 calc GR . . . .
H39C H 0.481374 0.710780 0.466751 0.056(4) Uiso 1 1 calc GR . . . .
C40 C 0.3730(2) 0.7295(4) 0.39838(8) 0.0579(8) Uani 1 1 d . . . . .
H40A H 0.454098 0.739351 0.399190 0.072(5) Uiso 1 1 calc GR . . . .
H40B H 0.341141 0.840019 0.401321 0.072(5) Uiso 1 1 calc GR . . . .
H40C H 0.339222 0.682074 0.374708 0.072(5) Uiso 1 1 calc GR . . . .
C27A C 0.5204(6) 0.1958(10) 0.6881(2) 0.0355(9) Uiso 0.572(9) 1 d D . P A 1
H27A H 0.489326 0.116073 0.670291 0.043 Uiso 0.572(9) 1 calc R . P A 1
C28A C 0.6252(4) 0.1708(7) 0.70771(17) 0.0421(10) Uiso 0.572(9) 1 d D . P A 1
H28A H 0.667249 0.075623 0.702867 0.050 Uiso 0.572(9) 1 calc R . P A 1
C29A C 0.6696(8) 0.2821(11) 0.7342(3) 0.059(2) Uani 0.572(9) 1 d D . P A 1
H29A H 0.741839 0.262205 0.747816 0.071 Uiso 0.572(9) 1 calc R . P A 1
C30A C 0.6112(6) 0.4222(12) 0.7414(2) 0.0416(16) Uani 0.572(9) 1 d D . P A 1
H30A H 0.639858 0.495122 0.760907 0.050 Uiso 0.572(9) 1 calc R . P A 1
C32A C 0.4475(6) 0.6154(9) 0.7246(2) 0.0383(8) Uiso 0.572(9) 1 d D . P A 1
C41A C 0.4787(8) 0.7380(9) 0.6952(3) 0.071(2) Uani 0.572(9) 1 d D . P A 1
H41A H 0.441368 0.845149 0.697353 0.106 Uiso 0.572(9) 1 calc R . P A 1
H41B H 0.559941 0.754642 0.699106 0.106 Uiso 0.572(9) 1 calc R . P A 1
H41C H 0.454461 0.691496 0.670675 0.106 Uiso 0.572(9) 1 calc R . P A 1
C42A C 0.4740(9) 0.6880(15) 0.7638(3) 0.107(5) Uani 0.572(9) 1 d D . P A 1
H42D H 0.431448 0.791182 0.765126 0.160 Uiso 0.572(9) 1 calc R . P A 1
H42E H 0.452968 0.606970 0.781399 0.160 Uiso 0.572(9) 1 calc R . P A 1
H42F H 0.554198 0.711824 0.769720 0.160 Uiso 0.572(9) 1 calc R . P A 1
C27B C 0.5251(8) 0.1979(14) 0.6831(3) 0.0355(9) Uiso 0.428(9) 1 d D . P A 2
H27B H 0.488953 0.116435 0.666645 0.043 Uiso 0.428(9) 1 calc R . P A 2
C28B C 0.6384(6) 0.1820(9) 0.6959(2) 0.0421(10) Uiso 0.428(9) 1 d D . P A 2
H28B H 0.679814 0.090400 0.688758 0.050 Uiso 0.428(9) 1 calc R . P A 2
C29B C 0.6896(11) 0.3033(15) 0.7193(3) 0.059(2) Uani 0.428(9) 1 d D . P A 2
H29B H 0.766788 0.295372 0.729216 0.071 Uiso 0.428(9) 1 calc R . P A 2
C30B C 0.6264(8) 0.4363(17) 0.7282(3) 0.0416(16) Uani 0.428(9) 1 d D . P A 2
H30B H 0.665838 0.524582 0.741705 0.050 Uiso 0.428(9) 1 calc R . P A 2
C32B C 0.4484(7) 0.6064(12) 0.7287(3) 0.0383(8) Uiso 0.428(9) 1 d D . P A 2
C41B C 0.4877(11) 0.7614(14) 0.7094(2) 0.047(3) Uiso 0.428(9) 1 d D . P A 2
H41D H 0.447215 0.859949 0.715998 0.071 Uiso 0.428(9) 1 calc R . P A 2
H41E H 0.568202 0.777461 0.717356 0.071 Uiso 0.428(9) 1 calc R . P A 2
H41F H 0.472706 0.745330 0.682776 0.071 Uiso 0.428(9) 1 calc R . P A 2
C42B C 0.4850(13) 0.6372(16) 0.7697(3) 0.055(3) Uiso 0.428(9) 1 d D . P A 2
H42A H 0.447068 0.736402 0.777142 0.082 Uiso 0.428(9) 1 calc R . P A 2
H42B H 0.465417 0.540362 0.783591 0.082 Uiso 0.428(9) 1 calc R . P A 2
H42C H 0.566199 0.654459 0.774658 0.082 Uiso 0.428(9) 1 calc R . P A 2
C43 C 0.8013(4) 0.7549(6) 0.63689(11) 0.1317(19) Uani 1 1 d . . . . .
D43B D 0.730441 0.802086 0.623800 0.158 Uiso 0.572(9) 1 calc R . P A 1
D43A D 0.833674 0.685953 0.618942 0.158 Uiso 0.572(9) 1 calc R . P A 1
D43D D 0.804780 0.640471 0.627088 0.158 Uiso 0.428(9) 1 calc R . P A 2
D43C D 0.730658 0.806421 0.624762 0.158 Uiso 0.428(9) 1 calc R . P A 2
Cl1A Cl 0.76843(13) 0.6259(3) 0.66962(5) 0.1081(6) Uani 0.7 1 d . . P B 1
Cl2A Cl 0.8896(2) 0.9157(2) 0.64881(6) 0.1289(9) Uani 0.7 1 d . . P B 1
Cl1B Cl 0.7996(3) 0.7435(6) 0.68641(12) 0.1070(13) Uani 0.3 1 d . . P B 2
Cl2B Cl 0.9026(4) 0.8584(7) 0.62707(11) 0.1037(15) Uani 0.3 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.745(2) . ?
S1 C12 1.749(2) . ?
N1 C4 1.438(3) . ?
N1 C13 1.410(3) . ?
N1 C25 1.406(3) . ?
N2 C9 1.435(3) . ?
N2 C26 1.401(3) . ?
N2 C38 1.408(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.367(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.450(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.372(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.371(3) . ?
C11 C12 1.391(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.382(4) . ?
C15 C16 1.367(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.388(3) . ?
C18 C19 1.518(3) . ?
C19 C20 1.527(3) . ?
C19 C39 1.541(3) . ?
C19 C40 1.528(3) . ?
C20 C21 1.385(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.371(4) . ?
C23 C24 1.381(3) . ?
C24 C25 1.388(3) . ?
C26 C31 1.400(3) . ?
C26 C27A 1.363(7) . ?
C26 C27B 1.439(9) . ?
C31 C30A 1.398(7) . ?
C31 C32A 1.516(7) . ?
C31 C30B 1.417(10) . ?
C31 C32B 1.490(9) . ?
C33 C34 1.388(3) . ?
C33 C38 1.396(3) . ?
C33 C32A 1.516(7) . ?
C33 C32B 1.532(9) . ?
C34 C35 1.376(4) . ?
C35 C36 1.373(4) . ?
C36 C37 1.380(3) . ?
C37 C38 1.392(3) . ?
C27A C28A 1.372(7) . ?
C28A C29A 1.368(8) . ?
C29A C30A 1.375(9) . ?
C32A C41A 1.553(8) . ?
C32A C42A 1.544(8) . ?
C27B C28B 1.383(9) . ?
C28B C29B 1.381(11) . ?
C29B C30B 1.381(11) . ?
C32B C41B 1.544(11) . ?
C32B C42B 1.527(11) . ?
C43 Cl1A 1.684(5) . ?
C43 Cl2A 1.688(5) . ?
C43 Cl1B 1.832(6) . ?
C43 Cl2B 1.570(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C12 91.10(11) . . ?
C13 N1 C4 118.89(18) . . ?
C25 N1 C4 118.64(17) . . ?
C25 N1 C13 119.07(18) . . ?
C26 N2 C9 118.51(18) . . ?
C26 N2 C38 120.71(18) . . ?
C38 N2 C9 118.30(18) . . ?
C2 C1 S1 126.37(18) . . ?
C6 C1 S1 112.73(16) . . ?
C6 C1 C2 120.9(2) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 C4 121.1(2) . . ?
C3 C4 N1 120.9(2) . . ?
C5 C4 N1 118.6(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 119.5(2) . . ?
C1 C6 C7 111.82(19) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 128.5(2) . . ?
C8 C7 C6 128.7(2) . . ?
C8 C7 C12 119.3(2) . . ?
C12 C7 C6 112.08(19) . . ?
C9 C8 C7 119.6(2) . . ?
C8 C9 N2 119.0(2) . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 N2 120.6(2) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C12 118.2(2) . . ?
C7 C12 S1 112.27(16) . . ?
C11 C12 S1 126.45(18) . . ?
C11 C12 C7 121.3(2) . . ?
C14 C13 N1 121.2(2) . . ?
C14 C13 C18 119.9(2) . . ?
C18 C13 N1 118.8(2) . . ?
C15 C14 C13 120.1(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 121.5(3) . . ?
C13 C18 C19 118.0(2) . . ?
C17 C18 C13 118.2(2) . . ?
C17 C18 C19 123.6(2) . . ?
C18 C19 C20 107.65(19) . . ?
C18 C19 C39 107.7(2) . . ?
C18 C19 C40 112.9(2) . . ?
C20 C19 C39 107.47(19) . . ?
C20 C19 C40 112.4(2) . . ?
C40 C19 C39 108.5(2) . . ?
C21 C20 C19 123.6(2) . . ?
C21 C20 C25 118.3(2) . . ?
C25 C20 C19 117.9(2) . . ?
C22 C21 C20 121.7(2) . . ?
C23 C22 C21 119.3(2) . . ?
C22 C23 C24 120.5(2) . . ?
C23 C24 C25 120.3(2) . . ?
C20 C25 N1 118.85(19) . . ?
C24 C25 N1 121.4(2) . . ?
C24 C25 C20 119.8(2) . . ?
N2 C26 C27B 118.8(5) . . ?
C31 C26 N2 119.5(2) . . ?
C31 C26 C27B 121.4(5) . . ?
C27A C26 N2 120.9(4) . . ?
C27A C26 C31 119.5(4) . . ?
C26 C31 C32A 120.8(3) . . ?
C26 C31 C30B 112.4(6) . . ?
C26 C31 C32B 123.4(4) . . ?
C30A C31 C26 119.8(4) . . ?
C30A C31 C32A 119.2(5) . . ?
C30B C31 C32B 122.8(7) . . ?
C34 C33 C38 117.5(2) . . ?
C34 C33 C32A 122.0(4) . . ?
C34 C33 C32B 120.7(4) . . ?
C38 C33 C32A 120.1(3) . . ?
C38 C33 C32B 121.8(4) . . ?
C35 C34 C33 122.5(3) . . ?
C36 C35 C34 119.0(2) . . ?
C35 C36 C37 120.5(3) . . ?
C36 C37 C38 120.0(2) . . ?
C33 C38 N2 120.0(2) . . ?
C37 C38 N2 119.7(2) . . ?
C37 C38 C33 120.3(2) . . ?
C26 C27A C28A 120.3(7) . . ?
C29A C28A C27A 120.5(7) . . ?
C28A C29A C30A 121.0(8) . . ?
C29A C30A C31 118.3(8) . . ?
C31 C32A C33 110.3(5) . . ?
C31 C32A C41A 105.5(6) . . ?
C31 C32A C42A 114.3(6) . . ?
C33 C32A C41A 106.8(6) . . ?
C33 C32A C42A 107.5(6) . . ?
C42A C32A C41A 112.1(8) . . ?
C28B C27B C26 121.8(9) . . ?
C29B C28B C27B 118.1(9) . . ?
C30B C29B C28B 118.8(12) . . ?
C29B C30B C31 126.7(12) . . ?
C31 C32B C33 110.8(6) . . ?
C31 C32B C41B 110.5(8) . . ?
C31 C32B C42B 106.8(8) . . ?
C33 C32B C41B 107.5(7) . . ?
C42B C32B C33 115.9(9) . . ?
C42B C32B C41B 105.2(8) . . ?
Cl1A C43 Cl2A 119.6(3) . . ?
Cl2B C43 Cl1B 112.9(3) . . ?

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