# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ntsp_1
_database_code_depnum_ccdc_archive 'CCDC 2116883'
loop_
_audit_author_name
_audit_author_address
'Yuta Sato'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H23 N O2 S'
_chemical_formula_sum            'C20 H23 N O2 S'
_chemical_formula_weight         341.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H46 N2 S2 O4'
_chemical_oxdiff_usercomment     '-170oC, grease, MicroMount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.56190(10)
_cell_length_b                   11.8973(2)
_cell_length_c                   17.1330(3)
_cell_angle_alpha                70.9170(10)
_cell_angle_beta                 82.7930(10)
_cell_angle_gamma                79.8760(10)
_cell_volume                     1808.43(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19171
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      75.4350
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -7 -4 0.0878
-1 -4 7 0.0861
1 0 11 0.0713
3 5 10 0.0954
3 7 4 0.0854
3 6 -2 0.0891
-1 0 -10 0.0675
-1 -6 4 0.0935
5 -2 -2 0.0435
4 4 -5 0.0809
-1 6 -3 0.0766
-6 1 3 0.0410

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.3433 -7.1358 -3.7797 0.1220 -0.7065 0.6971
-1.4783 -4.2139 6.5575 -0.0323 0.1857 0.9821
0.5965 0.0076 10.5106 -0.1248 0.7215 0.6811
2.6972 4.8739 9.9117 -0.1703 0.9854 -0.0004
3.3548 7.1219 4.0906 -0.1255 0.7270 -0.6751
2.6155 6.2499 -2.2321 -0.0411 0.2386 -0.9702
-0.5406 0.1127 -10.4543 0.1228 -0.7101 -0.6933
-0.5429 -5.8240 4.1602 0.2656 0.0457 0.9630
5.4225 -2.2608 -2.1941 0.9778 0.1690 -0.1239
3.7459 3.8409 -5.0344 0.3509 0.0608 -0.9345
-0.8131 5.9931 -3.3534 -0.4863 -0.0839 -0.8697
-5.5605 1.4531 2.8134 -0.9507 -0.1644 0.2630

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34553
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.671
_diffrn_reflns_theta_min         3.973
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00  -1.00   0.50    0.50    --  -35.00 -60.00-142.00  246
  2  ω    -68.00  54.00   0.50    0.50    --  -35.00  60.00  -3.00  244
  3  ω     10.00 133.00   0.50    0.50    --   43.60  60.00  -3.00  246
  4  ω    -46.00  78.00   0.50    0.50    --   43.60 -60.00-142.00  248
  5  ω     76.00 199.00   0.50    0.50    --  109.30  60.00  -3.00  246
  6  ω     20.00 144.00   0.50    0.50    --  109.30 -60.00-142.00  248
  7  ω   -124.00 -76.00   0.50    0.50    --  -35.00 -77.00  60.00   96
  8  ω    -39.00   9.00   0.50    0.50    --  -35.00 -82.00 -90.00   96
  9  ω   -124.00 -76.00   0.50    0.50    --  -35.00 -77.00 120.00   96
 10  ω     81.00 133.00   0.50    0.50    --   43.60  82.00 150.00  104
 11  ω      2.00  48.00   0.50    0.50    --   43.60  77.00 150.00   92
 12  ω      2.00  48.00   0.50    0.50    --   43.60  77.00 -60.00   92
 13  ω      2.00  48.00   0.50    0.50    --   43.60  77.00-150.00   92
 14  ω      2.00  48.00   0.50    0.50    --   43.60  77.00 120.00   92
 15  ω      2.00  48.00   0.50    0.50    --   43.60  77.00 -90.00   92
 16  ω     81.00 133.00   0.50    0.50    --   43.60  82.00  60.00  104
 17  ω      2.00  48.00   0.50    0.50    --   43.60  77.00  90.00   92
 18  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00 -30.00  268
 19  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00 120.00  268
 20  ω     66.00 199.00   0.50    0.50    --  109.30  38.00  41.79  266
 21  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00   0.00  268
 22  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00-150.00  268
 23  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00  60.00  268
 24  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00 -90.00  268
 25  ω     20.00 199.00   0.50    0.50    --  109.30  15.00-180.00  358
 26  ω     70.00 199.00   0.50    0.50    --  109.30  45.00 -60.00  258
 27  ω     72.00 199.00   0.50    0.50    --  109.30  46.00-147.29  254
 28  ω     82.00 199.00   0.50    0.50    --  109.30  82.00 -90.00  234
 29  ω     20.00 154.00   0.50    0.50    --  109.30 -82.00 150.00  268
 30  ω     20.00 144.00   0.50    0.50    --  109.30 -61.00  30.00  248
 31  ω    -46.00  77.00   0.50    0.50    --   43.60 -57.00  60.00  246
 32  ω     81.00 133.00   0.50    0.50    --   43.60  82.00-120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1418346000
_diffrn_orient_matrix_UB_12      -0.0730248000
_diffrn_orient_matrix_UB_13      -0.0198702000
_diffrn_orient_matrix_UB_21      0.0705447000
_diffrn_orient_matrix_UB_22      0.0317335000
_diffrn_orient_matrix_UB_23      0.0646159000
_diffrn_orient_matrix_UB_31      -0.0428444000
_diffrn_orient_matrix_UB_32      -0.1132711000
_diffrn_orient_matrix_UB_33      0.0673153000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6858
_reflns_number_total             7332
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.070
_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)+(0.0469P)²+0.8334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C37, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C12)=Sof(H12)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C42(H42), C12(H12), C12A(H12A)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C40(H40A,H40B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C23(H23), C22(H22), C8(H8), C19(H19), C39(H39), C49(H49), C20(H20),
 C6(H6), C7(H7), C52(H52), C50(H50), C53(H53), C37(H37), C38(H38), C36(H36)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C), C13(H13D,H13E,
 H13F), C43(H43A,H43B,H43C), C54(H54A,H54B,H54C), C44(H44A,H44B,H44C), C41(H41A,
 H41B,H41C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S15 S 0.59504(3) 0.76680(3) 0.09923(2) 0.02295(9) Uani 1 1 d . . . . .
S45 S 0.24400(4) 1.28909(3) 0.40798(2) 0.03038(10) Uani 1 1 d . . . . .
O17 O 0.67808(10) 0.65620(9) 0.09533(6) 0.0273(2) Uani 1 1 d . . . . .
O16 O 0.62068(11) 0.87629(9) 0.03678(6) 0.0301(2) Uani 1 1 d . . . . .
O47 O 0.39207(12) 1.26665(10) 0.42172(7) 0.0368(3) Uani 1 1 d . . . . .
O46 O 0.14584(13) 1.22421(10) 0.46880(7) 0.0390(3) Uani 1 1 d . . . . .
N1 N 0.62265(12) 0.78114(10) 0.18972(7) 0.0238(2) Uani 1 1 d . . . . .
N31 N 0.23424(14) 1.25867(11) 0.32034(8) 0.0316(3) Uani 1 1 d . . . . .
C5 C 0.62841(13) 0.68127(13) 0.26316(8) 0.0240(3) Uani 1 1 d . . . . .
C18 C 0.41417(14) 0.75213(12) 0.10647(8) 0.0230(3) Uani 1 1 d . . . . .
C9 C 0.67246(14) 0.55967(13) 0.27401(9) 0.0270(3) Uani 1 1 d . . . . .
H9 H 0.699880 0.530414 0.228143 0.032 Uiso 1 1 calc R U . . .
C4 C 0.58507(14) 0.72679(14) 0.33003(9) 0.0282(3) Uani 1 1 d . . . . .
C23 C 0.31184(15) 0.85379(13) 0.09227(9) 0.0286(3) Uani 1 1 d . . . . .
H23 H 0.338862 0.931599 0.077612 0.034 Uiso 1 1 calc R U . . .
C35 C 0.33742(17) 1.28634(13) 0.25270(9) 0.0312(3) Uani 1 1 d . . . . .
C2 C 0.56896(15) 0.88753(13) 0.21318(9) 0.0282(3) Uani 1 1 d . . . . .
C21 C 0.12803(15) 0.72581(13) 0.12095(9) 0.0286(3) Uani 1 1 d . . . . .
C22 C 0.16965(15) 0.83935(13) 0.09991(10) 0.0308(3) Uani 1 1 d . . . . .
H22 H 0.098855 0.908271 0.090628 0.037 Uiso 1 1 calc R U . . .
C8 C 0.67453(15) 0.48295(14) 0.35493(9) 0.0315(3) Uani 1 1 d . . . . .
H8 H 0.702758 0.399145 0.364735 0.038 Uiso 1 1 calc R U . . .
C51 C 0.08449(16) 1.68827(14) 0.34266(10) 0.0321(3) Uani 1 1 d . . . . .
C19 C 0.37591(15) 0.63802(12) 0.12687(9) 0.0290(3) Uani 1 1 d . . . . .
H19 H 0.446813 0.569172 0.136043 0.035 Uiso 1 1 calc R U . . .
C48 C 0.18359(15) 1.44363(13) 0.38496(9) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.54597(15) 0.85605(14) 0.29668(10) 0.0316(3) Uani 1 1 d . . . . .
C39 C 0.47888(18) 1.30361(13) 0.24953(10) 0.0345(3) Uani 1 1 d . . . . .
H39 H 0.521679 1.297818 0.298092 0.041 Uiso 1 1 calc R U . . .
C49 C 0.27872(16) 1.52573(14) 0.35072(10) 0.0328(3) Uani 1 1 d . . . . .
H49 H 0.377122 1.498838 0.341495 0.039 Uiso 1 1 calc R U . . .
C20 C 0.23345(16) 0.62604(13) 0.13361(10) 0.0315(3) Uani 1 1 d . . . . .
H20 H 0.206896 0.548238 0.147144 0.038 Uiso 1 1 calc R U . . .
C6 C 0.59127(16) 0.64743(15) 0.41057(9) 0.0339(3) Uani 1 1 d . . . . .
H6 H 0.565131 0.676146 0.456760 0.041 Uiso 1 1 calc R U . . .
C34 C 0.27202(18) 1.29198(13) 0.18198(9) 0.0345(3) Uani 1 1 d . . . . .
C7 C 0.63592(16) 0.52662(16) 0.42220(9) 0.0362(3) Uani 1 1 d . . . . .
H7 H 0.640465 0.472237 0.476896 0.043 Uiso 1 1 calc R U . . .
C10 C 0.56737(17) 1.01170(13) 0.15277(11) 0.0345(3) Uani 1 1 d . . . . .
H10A H 0.508184 1.070238 0.177555 0.041 Uiso 1 1 calc R U . . .
H10B H 0.523763 1.016097 0.102217 0.041 Uiso 1 1 calc R U . . .
C52 C -0.00850(16) 1.60438(15) 0.37751(11) 0.0372(4) Uani 1 1 d . . . . .
H52 H -0.106970 1.631341 0.386433 0.045 Uiso 1 1 calc R U . . .
C33 C 0.12732(18) 1.26812(14) 0.20726(10) 0.0355(3) Uani 1 1 d . . . . .
C50 C 0.22800(16) 1.64716(14) 0.33027(10) 0.0347(3) Uani 1 1 d . . . . .
H50 H 0.292739 1.703673 0.307247 0.042 Uiso 1 1 calc R U . . .
C53 C 0.03968(16) 1.48261(14) 0.39939(10) 0.0349(3) Uani 1 1 d . . . . .
H53 H -0.024642 1.426129 0.423999 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4900(2) 1.33776(14) 0.10125(10) 0.0424(4) Uani 1 1 d . . . . .
H37 H 0.543329 1.357248 0.049145 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5544(2) 1.32946(14) 0.17300(11) 0.0397(4) Uani 1 1 d . . . . .
H38 H 0.650916 1.341807 0.168693 0.048 Uiso 1 1 calc R U . . .
C11 C 0.71804(18) 1.04537(14) 0.12922(11) 0.0381(4) Uani 1 1 d . . . . .
H11A H 0.712815 1.128435 0.092368 0.057 Uiso 1 1 calc R U . . .
H11B H 0.774735 0.991295 0.100817 0.057 Uiso 1 1 calc R U . . .
H11C H 0.762878 1.037887 0.179412 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3517(2) 1.31814(14) 0.10546(10) 0.0397(4) Uani 1 1 d . . . . .
H36 H 0.310212 1.322276 0.056842 0.048 Uiso 1 1 calc R U . . .
C32 C 0.10372(17) 1.25281(14) 0.28944(10) 0.0343(3) Uani 1 1 d . . . . .
C40 C -0.02957(18) 1.22367(16) 0.34346(11) 0.0412(4) Uani 1 1 d . . . . .
H40A H -0.112537 1.256772 0.309446 0.049 Uiso 1 1 calc R U . . .
H40B H -0.040286 1.263555 0.386759 0.049 Uiso 1 1 calc R U . . .
C24 C -0.02645(16) 0.71136(15) 0.13046(11) 0.0382(4) Uani 1 1 d . . . . .
H24A H -0.058125 0.684946 0.189432 0.057 Uiso 1 1 calc R U . . .
H24B H -0.039481 0.651240 0.105255 0.057 Uiso 1 1 calc R U . . .
H24C H -0.082695 0.788443 0.102909 0.057 Uiso 1 1 calc R U . . .
C13 C 0.61559(19) 0.97910(15) 0.37628(11) 0.0399(4) Uani 1 1 d . . . . .
H13A H 0.579716 1.040027 0.403776 0.060 Uiso 0.805(11) 1 calc R U P A 1
H13B H 0.685750 1.010157 0.330852 0.060 Uiso 0.805(11) 1 calc R U P A 1
H13C H 0.660639 0.906315 0.416312 0.060 Uiso 0.805(11) 1 calc R U P A 1
H13D H 0.708207 0.929130 0.388240 0.060 Uiso 0.195(11) 1 calc R U P A 2
H13E H 0.580857 1.012268 0.421663 0.060 Uiso 0.195(11) 1 calc R U P A 2
H13F H 0.625844 1.044964 0.324544 0.060 Uiso 0.195(11) 1 calc R U P A 2
C42 C 0.02072(19) 1.25430(15) 0.15365(11) 0.0401(4) Uani 1 1 d . . . . .
H42 H -0.066463 1.231388 0.190291 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0788(2) 1.15248(16) 0.11700(11) 0.0432(4) Uani 1 1 d . . . . .
H43A H 0.164192 1.172507 0.080342 0.065 Uiso 1 1 calc R U . . .
H43B H 0.006220 1.141982 0.085323 0.065 Uiso 1 1 calc R U . . .
H43C H 0.103020 1.077757 0.161866 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4924(3) 0.9493(4) 0.3419(2) 0.0308(6) Uani 0.805(11) 1 d . . P A 1
H12 H 0.450583 1.024585 0.300263 0.037 Uiso 0.805(11) 1 calc R U P A 1
C54 C 0.0283(2) 1.82009(15) 0.32008(12) 0.0441(4) Uani 1 1 d . . . . .
H54A H -0.048376 1.838842 0.282890 0.066 Uiso 1 1 calc R U . . .
H54B H 0.105365 1.866688 0.292213 0.066 Uiso 1 1 calc R U . . .
H54C H -0.008680 1.840714 0.370418 0.066 Uiso 1 1 calc R U . . .
C44 C -0.0237(2) 1.37139(17) 0.08658(12) 0.0523(5) Uani 1 1 d . . . . .
H44A H -0.065270 1.433423 0.112210 0.078 Uiso 1 1 calc R U . . .
H44B H -0.094409 1.359382 0.054390 0.078 Uiso 1 1 calc R U . . .
H44C H 0.059857 1.396881 0.049879 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0305(2) 1.08998(19) 0.38478(15) 0.0595(5) Uani 1 1 d . . . . .
H41A H -0.018220 1.049552 0.342367 0.089 Uiso 1 1 calc R U . . .
H41B H -0.121433 1.076508 0.417207 0.089 Uiso 1 1 calc R U . . .
H41C H 0.047665 1.057441 0.421479 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3745(3) 0.9087(4) 0.4099(3) 0.0421(9) Uani 0.805(11) 1 d . . P A 1
H14A H 0.414965 0.840719 0.455205 0.063 Uiso 0.805(11) 1 calc R U P A 1
H14B H 0.300472 0.884024 0.386935 0.063 Uiso 0.805(11) 1 calc R U P A 1
H14C H 0.332692 0.975352 0.431079 0.063 Uiso 0.805(11) 1 calc R U P A 1
C12A C 0.5144(19) 0.9062(16) 0.3680(11) 0.038(3) Uani 0.195(11) 1 d . . P A 2
H12A H 0.521356 0.834270 0.418667 0.046 Uiso 0.195(11) 1 calc R U P A 2
C14A C 0.3596(13) 0.9570(15) 0.3669(12) 0.045(3) Uani 0.195(11) 1 d . . P A 2
H14D H 0.333849 0.995289 0.410410 0.067 Uiso 0.195(11) 1 calc R U P A 2
H14E H 0.302558 0.892177 0.376775 0.067 Uiso 0.195(11) 1 calc R U P A 2
H14F H 0.341161 1.016734 0.312867 0.067 Uiso 0.195(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S15 O17 1.4294(10) . ?
S15 O16 1.4272(10) . ?
S15 N1 1.6716(11) . ?
S15 C18 1.7536(13) . ?
S45 O47 1.4286(11) . ?
S45 O46 1.4304(12) . ?
S45 N31 1.6724(12) . ?
S45 C48 1.7548(15) . ?
N1 C5 1.4193(18) . ?
N1 C2 1.4420(17) . ?
N31 C35 1.415(2) . ?
N31 C32 1.436(2) . ?
C5 C9 1.391(2) . ?
C5 C4 1.4089(19) . ?
C18 C23 1.3895(19) . ?
C18 C19 1.3898(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(2) . ?
C4 C3 1.452(2) . ?
C4 C6 1.396(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(2) . ?
C35 C39 1.395(2) . ?
C35 C34 1.409(2) . ?
C2 C3 1.355(2) . ?
C2 C10 1.500(2) . ?
C21 C22 1.396(2) . ?
C21 C20 1.392(2) . ?
C21 C24 1.499(2) . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.397(2) . ?
C51 C52 1.390(2) . ?
C51 C50 1.388(2) . ?
C51 C54 1.502(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C48 C49 1.389(2) . ?
C48 C53 1.391(2) . ?
C3 C12 1.535(3) . ?
C3 C12A 1.503(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(2) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(2) . ?
C34 C33 1.446(2) . ?
C34 C36 1.400(2) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.533(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(2) . ?
C33 C32 1.354(2) . ?
C33 C42 1.517(2) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.410(3) . ?
C37 C36 1.373(3) . ?
C38 H38 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C32 C40 1.500(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.516(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C13 C12 1.522(3) . ?
C13 C12A 1.456(14) . ?
C42 H42 1.0000 . ?
C42 C43 1.531(2) . ?
C42 C44 1.520(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C14 1.535(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C14A 1.50(3) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 S15 N1 106.39(6) . . ?
O17 S15 C18 108.59(6) . . ?
O16 S15 O17 119.34(6) . . ?
O16 S15 N1 106.84(6) . . ?
O16 S15 C18 109.56(6) . . ?
N1 S15 C18 105.18(6) . . ?
O47 S45 O46 119.90(7) . . ?
O47 S45 N31 105.56(6) . . ?
O47 S45 C48 109.29(7) . . ?
O46 S45 N31 107.14(7) . . ?
O46 S45 C48 108.97(7) . . ?
N31 S45 C48 104.91(6) . . ?
C5 N1 S15 121.21(9) . . ?
C5 N1 C2 107.66(11) . . ?
C2 N1 S15 123.32(10) . . ?
C35 N31 S45 122.28(10) . . ?
C35 N31 C32 108.35(12) . . ?
C32 N31 S45 124.35(11) . . ?
C9 C5 N1 130.21(12) . . ?
C9 C5 C4 122.66(13) . . ?
C4 C5 N1 107.08(12) . . ?
C23 C18 S15 119.88(10) . . ?
C23 C18 C19 121.15(13) . . ?
C19 C18 S15 118.97(10) . . ?
C5 C9 H9 121.5 . . ?
C8 C9 C5 116.98(13) . . ?
C8 C9 H9 121.5 . . ?
C5 C4 C3 108.13(13) . . ?
C6 C4 C5 118.79(14) . . ?
C6 C4 C3 133.04(14) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 C18 118.63(13) . . ?
C22 C23 H23 120.7 . . ?
C39 C35 N31 130.87(14) . . ?
C39 C35 C34 122.51(15) . . ?
C34 C35 N31 106.60(14) . . ?
N1 C2 C10 122.33(13) . . ?
C3 C2 N1 109.07(13) . . ?
C3 C2 C10 127.71(13) . . ?
C22 C21 C24 120.89(13) . . ?
C20 C21 C22 118.37(13) . . ?
C20 C21 C24 120.73(13) . . ?
C23 C22 C21 121.48(13) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.29(15) . . ?
C7 C8 H8 119.4 . . ?
C52 C51 C54 119.69(14) . . ?
C50 C51 C52 118.57(14) . . ?
C50 C51 C54 121.74(15) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.12(13) . . ?
C20 C19 H19 120.4 . . ?
C49 C48 S45 119.91(11) . . ?
C49 C48 C53 120.69(14) . . ?
C53 C48 S45 119.37(12) . . ?
C4 C3 C12 129.8(2) . . ?
C4 C3 C12A 108.1(8) . . ?
C2 C3 C4 108.00(13) . . ?
C2 C3 C12 122.2(2) . . ?
C2 C3 C12A 143.1(8) . . ?
C35 C39 H39 121.3 . . ?
C38 C39 C35 117.44(15) . . ?
C38 C39 H39 121.3 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.97(14) . . ?
C50 C49 H49 120.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.25(13) . . ?
C19 C20 H20 119.4 . . ?
C4 C6 H6 120.5 . . ?
C7 C6 C4 119.09(14) . . ?
C7 C6 H6 120.5 . . ?
C35 C34 C33 108.15(14) . . ?
C36 C34 C35 118.54(16) . . ?
C36 C34 C33 133.31(15) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.15(14) . . ?
C6 C7 H7 119.4 . . ?
C2 C10 H10A 109.3 . . ?
C2 C10 H10B 109.3 . . ?
C2 C10 C11 111.53(13) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.18(14) . . ?
C53 C52 H52 119.4 . . ?
C34 C33 C42 126.87(15) . . ?
C32 C33 C34 108.35(14) . . ?
C32 C33 C42 124.68(16) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.39(14) . . ?
C49 C50 H50 119.3 . . ?
C48 C53 H53 120.4 . . ?
C52 C53 C48 119.17(14) . . ?
C52 C53 H53 120.4 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.09(16) . . ?
C39 C38 C37 120.89(17) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C36 H36 120.3 . . ?
C37 C36 C34 119.50(16) . . ?
C37 C36 H36 120.3 . . ?
N31 C32 C40 123.69(14) . . ?
C33 C32 N31 108.41(14) . . ?
C33 C32 C40 127.71(15) . . ?
C32 C40 H40A 108.9 . . ?
C32 C40 H40B 108.9 . . ?
C32 C40 C41 113.28(15) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12A C13 H13D 109.5 . . ?
C12A C13 H13E 109.5 . . ?
C12A C13 H13F 109.5 . . ?
C33 C42 H42 107.4 . . ?
C33 C42 C43 110.81(14) . . ?
C33 C42 C44 111.94(14) . . ?
C43 C42 H42 107.4 . . ?
C44 C42 H42 107.4 . . ?
C44 C42 C43 111.50(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 C12 H12 107.5 . . ?
C13 C12 C3 110.6(2) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 111.4(3) . . ?
C14 C12 C3 112.1(3) . . ?
C14 C12 H12 107.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C12A H12A 105.0 . . ?
C13 C12A C3 116.4(9) . . ?
C13 C12A H12A 105.0 . . ?
C13 C12A C14A 118.5(12) . . ?
C14A C12A C3 105.7(15) . . ?
C14A C12A H12A 105.0 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S15 N1 C5 C9 30.04(19) . . . . ?
S15 N1 C5 C4 -152.59(9) . . . . ?
S15 N1 C2 C3 150.77(10) . . . . ?
S15 N1 C2 C10 -39.24(17) . . . . ?
S15 C18 C23 C22 -178.82(11) . . . . ?
S15 C18 C19 C20 179.22(11) . . . . ?
S45 N31 C35 C39 23.1(2) . . . . ?
S45 N31 C35 C34 -158.37(10) . . . . ?
S45 N31 C32 C33 159.12(11) . . . . ?
S45 N31 C32 C40 -25.7(2) . . . . ?
S45 C48 C49 C50 177.67(12) . . . . ?
S45 C48 C53 C52 -176.92(12) . . . . ?
O17 S15 N1 C5 -41.30(11) . . . . ?
O17 S15 N1 C2 173.34(10) . . . . ?
O17 S15 C18 C23 -165.37(11) . . . . ?
O17 S15 C18 C19 14.94(13) . . . . ?
O16 S15 N1 C5 -169.81(10) . . . . ?
O16 S15 N1 C2 44.83(12) . . . . ?
O16 S15 C18 C23 -33.44(13) . . . . ?
O16 S15 C18 C19 146.86(11) . . . . ?
O47 S45 N31 C35 -37.22(13) . . . . ?
O47 S45 N31 C32 170.83(12) . . . . ?
O47 S45 C48 C49 25.50(14) . . . . ?
O47 S45 C48 C53 -156.11(12) . . . . ?
O46 S45 N31 C35 -166.08(11) . . . . ?
O46 S45 N31 C32 41.97(14) . . . . ?
O46 S45 C48 C49 158.25(12) . . . . ?
O46 S45 C48 C53 -23.36(14) . . . . ?
N1 S15 C18 C23 81.07(12) . . . . ?
N1 S15 C18 C19 -98.62(12) . . . . ?
N1 C5 C9 C8 175.99(13) . . . . ?
N1 C5 C4 C3 2.60(15) . . . . ?
N1 C5 C4 C6 -175.28(12) . . . . ?
N1 C2 C3 C4 0.17(16) . . . . ?
N1 C2 C3 C12 178.31(17) . . . . ?
N1 C2 C3 C12A 168.2(12) . . . . ?
N1 C2 C10 C11 -71.20(17) . . . . ?
N31 S45 C48 C49 -87.29(13) . . . . ?
N31 S45 C48 C53 91.11(13) . . . . ?
N31 C35 C39 C38 179.66(14) . . . . ?
N31 C35 C34 C33 0.35(16) . . . . ?
N31 C35 C34 C36 -179.92(12) . . . . ?
N31 C32 C40 C41 -82.0(2) . . . . ?
C5 N1 C2 C3 1.44(15) . . . . ?
C5 N1 C2 C10 171.44(12) . . . . ?
C5 C9 C8 C7 -0.9(2) . . . . ?
C5 C4 C3 C2 -1.74(16) . . . . ?
C5 C4 C3 C12 -179.70(19) . . . . ?
C5 C4 C3 C12A -174.2(7) . . . . ?
C5 C4 C6 C7 -1.7(2) . . . . ?
C18 S15 N1 C5 73.79(11) . . . . ?
C18 S15 N1 C2 -71.56(12) . . . . ?
C18 C23 C22 C21 -0.3(2) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C9 C5 C4 C3 -179.79(12) . . . . ?
C9 C5 C4 C6 2.3(2) . . . . ?
C9 C8 C7 C6 1.4(2) . . . . ?
C4 C5 C9 C8 -1.0(2) . . . . ?
C4 C3 C12 C13 78.5(3) . . . . ?
C4 C3 C12 C14 -46.5(4) . . . . ?
C4 C3 C12A C13 110.7(13) . . . . ?
C4 C3 C12A C14A -115.5(15) . . . . ?
C4 C6 C7 C8 -0.1(2) . . . . ?
C23 C18 C19 C20 -0.5(2) . . . . ?
C35 N31 C32 C33 3.88(16) . . . . ?
C35 N31 C32 C40 179.10(13) . . . . ?
C35 C39 C38 C37 -0.1(2) . . . . ?
C35 C34 C33 C32 2.07(17) . . . . ?
C35 C34 C33 C42 -174.39(14) . . . . ?
C35 C34 C36 C37 -0.2(2) . . . . ?
C2 N1 C5 C9 -179.85(13) . . . . ?
C2 N1 C5 C4 -2.49(14) . . . . ?
C2 C3 C12 C13 -99.2(3) . . . . ?
C2 C3 C12 C14 135.8(3) . . . . ?
C2 C3 C12A C13 -57(2) . . . . ?
C2 C3 C12A C14A 76.5(14) . . . . ?
C22 C21 C20 C19 0.9(2) . . . . ?
C51 C52 C53 C48 -1.0(2) . . . . ?
C19 C18 C23 C22 0.9(2) . . . . ?
C48 S45 N31 C35 78.19(12) . . . . ?
C48 S45 N31 C32 -73.77(13) . . . . ?
C48 C49 C50 C51 -0.5(2) . . . . ?
C3 C4 C6 C7 -178.96(14) . . . . ?
C3 C2 C10 C11 96.83(18) . . . . ?
C39 C35 C34 C33 179.05(13) . . . . ?
C39 C35 C34 C36 -1.2(2) . . . . ?
C49 C48 C53 C52 1.5(2) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C6 C4 C3 C2 175.71(15) . . . . ?
C6 C4 C3 C12 -2.2(3) . . . . ?
C6 C4 C3 C12A 3.2(7) . . . . ?
C34 C35 C39 C38 1.3(2) . . . . ?
C34 C33 C32 N31 -3.61(17) . . . . ?
C34 C33 C32 C40 -178.58(14) . . . . ?
C34 C33 C42 C43 58.1(2) . . . . ?
C34 C33 C42 C44 -67.1(2) . . . . ?
C10 C2 C3 C4 -169.14(14) . . . . ?
C10 C2 C3 C12 9.0(3) . . . . ?
C10 C2 C3 C12A -1.1(12) . . . . ?
C52 C51 C50 C49 0.9(2) . . . . ?
C33 C34 C36 C37 179.49(16) . . . . ?
C33 C32 C40 C41 92.3(2) . . . . ?
C50 C51 C52 C53 -0.1(2) . . . . ?
C53 C48 C49 C50 -0.7(2) . . . . ?
C38 C37 C36 C34 1.4(2) . . . . ?
C36 C34 C33 C32 -177.61(16) . . . . ?
C36 C34 C33 C42 5.9(3) . . . . ?
C36 C37 C38 C39 -1.3(2) . . . . ?
C32 N31 C35 C39 178.94(15) . . . . ?
C32 N31 C35 C34 -2.51(15) . . . . ?
C32 C33 C42 C43 -117.83(18) . . . . ?
C32 C33 C42 C44 117.01(19) . . . . ?
C24 C21 C22 C23 178.92(15) . . . . ?
C24 C21 C20 C19 -178.52(15) . . . . ?
C42 C33 C32 N31 172.95(14) . . . . ?
C42 C33 C32 C40 -2.0(3) . . . . ?
C54 C51 C52 C53 -179.65(16) . . . . ?
C54 C51 C50 C49 -179.58(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.876
