# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_(E)-DTS-1
_database_code_depnum_ccdc_archive 'CCDC 2406191'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N6'
_chemical_formula_sum            'C32 H26 N6'
_chemical_formula_weight         494.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H26 N6'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.0736(12)
_cell_length_b                   14.8909(18)
_cell_length_c                   19.280(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2605.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.0440
_cell_measurement_theta_min      3.4270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 21 -5 0.1248
-5 -4 -25 0.2365
-3 -19 -11 0.2997
3 -11 22 0.2683
5 4 25 0.2286
10 -5 -15 0.1360
0 11 23 0.2037
-7 8 20 0.1124
-12 -6 -6 0.1362
-12 2 10 0.0951
10 -12 -4 0.2065
-10 13 6 0.0914
-9 7 -16 0.2198
7 16 -10 0.1203

_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.242
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
0.3758 20.6210 -5.0250 -0.9154 0.0235 -0.4019
-4.5397 -3.5503 -24.8947 -0.3959 0.0121 0.9182
-3.0065 -18.5950 -10.8241 0.4955 -0.0115 0.8685
3.2386 -10.6117 22.3416 0.8956 -0.0244 -0.4443
4.5426 3.7293 24.8486 0.3879 -0.0119 -0.9216
10.3553 -4.9956 -14.7689 -0.0248 -0.9614 0.2739
0.0952 11.4556 22.7391 0.0067 0.3293 -0.9442
-6.9548 8.4692 20.0902 0.0198 0.7961 -0.6049
-12.0013 -5.7299 -5.7945 0.0218 0.7756 0.6308
-11.7886 2.4279 10.3310 0.0263 0.9987 -0.0435
10.4341 -11.8847 -3.6756 0.4728 -0.8706 0.1358
-9.6244 13.0413 6.2270 -0.4611 0.8485 -0.2596
-9.2855 7.3887 -15.9543 -0.6831 0.5257 0.5069
6.8893 15.9093 -10.1103 -0.7839 -0.5391 -0.3082

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -35.00   1.00   10.00    --  -10.24 178.00-150.00   62
  2  ω    -97.00 -35.00   1.00   10.00    --  -10.24 178.00 -30.00   62
  3  ω    -43.00  36.00   1.00   10.00    --  -10.24  77.00-180.00   79
  4  ω      4.00  51.00   1.00   10.00    --   11.34 -99.00-180.00   47
  5  ω     10.00  28.00   1.00   10.00    --   11.34  77.00  90.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073298000
_diffrn_orient_matrix_UB_12      -0.0395981000
_diffrn_orient_matrix_UB_13      0.0202139000
_diffrn_orient_matrix_UB_21      -0.0730342000
_diffrn_orient_matrix_UB_22      0.0054078000
_diffrn_orient_matrix_UB_23      0.0120616000
_diffrn_orient_matrix_UB_31      -0.0264967000
_diffrn_orient_matrix_UB_32      -0.0259182000
_diffrn_orient_matrix_UB_33      -0.0283557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2326
_reflns_number_total             3323
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.088
_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)+(0.0833P)²+1.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_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
N1 N 0.5277(2) 0.62404(11) 0.62575(8) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.6005(2) 0.62056(12) 0.68450(9) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.68922(19) 0.54825(12) 0.68114(8) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.5081(2) 0.54107(13) 0.51469(10) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.5681(2) 0.55328(13) 0.58520(10) 0.0285(4) Uani 1 1 d . . . . .
C3 C 0.6720(2) 0.50503(14) 0.62090(10) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.720215 0.453245 0.606334 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7829(2) 0.52414(16) 0.74022(10) 0.0360(5) Uani 1 1 d . . . . .
H4A H 0.825449 0.578164 0.759955 0.043 Uiso 1 1 calc R U . . .
H4B H 0.862980 0.486155 0.724366 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6961(2) 0.47540(14) 0.79510(10) 0.0314(5) Uani 1 1 d . . . . .
C6 C 0.6540(3) 0.38680(16) 0.78560(15) 0.0484(6) Uani 1 1 d . . . . .
H6 H 0.680514 0.356324 0.745387 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5722(3) 0.3439(2) 0.8364(2) 0.0746(11) Uani 1 1 d . . . . .
H7 H 0.543543 0.284476 0.830356 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5330(3) 0.3894(3) 0.8962(2) 0.0827(13) Uani 1 1 d . . . . .
H8 H 0.478992 0.360359 0.930520 0.099 Uiso 1 1 calc R U . . .
C9 C 0.5736(3) 0.4768(3) 0.90473(15) 0.0698(10) Uani 1 1 d . . . . .
H9 H 0.546124 0.507504 0.944713 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6546(3) 0.51986(18) 0.85472(11) 0.0434(6) Uani 1 1 d . . . . .
H10 H 0.681791 0.579512 0.861074 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4730(2) 0.62507(13) 0.47554(10) 0.0270(4) Uani 1 1 d . . . . .
C12 C 0.3535(2) 0.67944(14) 0.49306(11) 0.0356(5) Uani 1 1 d . . . . .
H12 H 0.294973 0.664758 0.530997 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3216(3) 0.75529(16) 0.45413(12) 0.0426(6) Uani 1 1 d . . . . .
H13 H 0.240866 0.790698 0.465739 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4087(3) 0.77867(15) 0.39831(12) 0.0430(6) Uani 1 1 d . . . . .
H14 H 0.386687 0.829565 0.372344 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5291(3) 0.72598(15) 0.38115(11) 0.0386(5) Uani 1 1 d . . . . .
H15 H 0.588333 0.741586 0.343684 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5612(2) 0.65012(14) 0.41976(10) 0.0322(5) Uani 1 1 d . . . . .
H16 H 0.642832 0.615405 0.408257 0.039 Uiso 1 1 calc R U . . .


_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
N1 N2 1.312(2) . ?
N1 C2 1.362(3) . ?
N2 N3 1.346(2) . ?
N3 C3 1.337(3) . ?
N3 C4 1.466(3) . ?
C1 C1 1.356(4) 5_666 ?
C1 C2 1.475(3) . ?
C1 C11 1.495(3) . ?
C2 C3 1.371(3) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9300 . ?

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
N2 N1 C2 109.22(17) . . ?
N1 N2 N3 106.92(16) . . ?
N2 N3 C4 120.36(17) . . ?
C3 N3 N2 110.92(17) . . ?
C3 N3 C4 128.67(18) . . ?
C1 C1 C2 122.4(2) 5_666 . ?
C1 C1 C11 121.4(2) 5_666 . ?
C2 C1 C11 116.14(16) . . ?
N1 C2 C1 121.64(18) . . ?
N1 C2 C3 107.60(18) . . ?
C3 C2 C1 130.68(18) . . ?
N3 C3 C2 105.33(18) . . ?
N3 C3 H3 127.3 . . ?
C2 C3 H3 127.3 . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
N3 C4 C5 111.12(17) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 120.7(2) . . ?
C10 C5 C4 119.8(2) . . ?
C10 C5 C6 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C1 121.94(18) . . ?
C16 C11 C1 119.46(17) . . ?
C16 C11 C12 118.60(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 N3 C3 -0.8(2) . . . . ?
N1 N2 N3 C4 -178.25(18) . . . . ?
N1 C2 C3 N3 0.2(2) . . . . ?
N2 N1 C2 C1 -177.86(18) . . . . ?
N2 N1 C2 C3 -0.7(2) . . . . ?
N2 N3 C3 C2 0.3(2) . . . . ?
N2 N3 C4 C5 79.7(2) . . . . ?
N3 C4 C5 C6 74.6(3) . . . . ?
N3 C4 C5 C10 -103.8(2) . . . . ?
C1 C1 C2 N1 -150.7(2) 5_666 . . . ?
C1 C1 C2 C3 32.9(4) 5_666 . . . ?
C1 C1 C11 C12 111.4(3) 5_666 . . . ?
C1 C1 C11 C16 -68.3(3) 5_666 . . . ?
C1 C2 C3 N3 177.0(2) . . . . ?
C1 C11 C12 C13 -177.9(2) . . . . ?
C1 C11 C16 C15 178.03(19) . . . . ?
C2 N1 N2 N3 0.9(2) . . . . ?
C2 C1 C11 C12 -71.6(2) . . . . ?
C2 C1 C11 C16 108.7(2) . . . . ?
C3 N3 C4 C5 -97.3(3) . . . . ?
C4 N3 C3 C2 177.55(19) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C10 C9 179.0(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C5 0.1(4) . . . . ?
C10 C5 C6 C7 -0.6(3) . . . . ?
C11 C1 C2 N1 32.3(3) . . . . ?
C11 C1 C2 C3 -144.1(2) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C11 C16 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?


_olex2_date_sample_data_collection 2020-09-22
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id 'DTS BZ'
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_(E)-DTS-2
_database_code_depnum_ccdc_archive 'CCDC 2406192'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 N8, 2(C6 H12)'
_chemical_formula_sum            'C68 H68 N8'
_chemical_formula_weight         997.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H68 N8 '
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'

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

_cell_length_a                   7.77940(10)
_cell_length_b                   9.85000(10)
_cell_length_c                   18.6746(2)
_cell_angle_alpha                78.9860(10)
_cell_angle_beta                 81.9550(10)
_cell_angle_gamma                71.4680(10)
_cell_volume                     1326.95(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    35582
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      78.0490
_cell_measurement_theta_min      4.7820
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0592
0 -1 2 0.0415
-2 -2 -1 0.0882
0 1 2 0.0576
0 -1 -2 0.0498
2 1 0 0.1021
-1 -1 1 0.0914
-2 0 -1 0.1265
0 0 -1 0.0355
0 0 1 0.0371
1 2 1 0.0812
-1 1 2 0.0937

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.073
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
-0.0004 0.9994 -1.9970 -0.2135 -0.0979 -0.0992
0.0004 -0.9994 1.9970 0.2135 0.0979 0.0992
-1.9991 -1.9997 -0.9955 0.0447 -0.1695 0.4061
0.0000 0.9982 1.9977 -0.0936 0.1961 0.0136
-0.0000 -0.9982 -1.9977 0.0936 -0.1961 -0.0136
1.9992 1.0011 -0.0036 0.0789 0.0469 -0.3914
-0.9994 -1.0003 1.0003 0.0673 0.0255 0.2453
-1.9995 -0.0020 -0.9947 -0.2625 -0.0713 0.3204
-0.0001 0.0003 -0.9987 -0.0300 -0.0735 -0.0282
0.0001 -0.0003 0.9987 0.0300 0.0735 0.0282
0.9994 1.9985 0.9974 -0.1609 0.1706 -0.2318
-0.9997 0.9971 1.9997 -0.2099 0.1972 0.1879

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49438
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.304
_diffrn_reflns_theta_min         4.794
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  79.00   0.50    0.20    --   47.49 -98.00-165.00  124
  2  ω    -67.00   5.00   0.50    0.20    --  -48.74  98.00 -58.00  144
  3  ω    -67.00 -16.00   0.50    0.62    --  -84.50  98.00 -58.00  102
  4  ω   -153.00-102.00   0.50    0.62    --  -84.50 -98.00-165.00  102
  5  ω     32.00  92.00   0.50    0.62    --  100.60 -98.00-165.00  120
  6  ω    123.00 169.00   0.50    0.62    --  100.60  98.00 -58.00   92
  7  ω    123.00 178.00   0.50    0.62    --  111.29  98.00 -58.00  110
  8  ω     43.00  93.00   0.50    0.62    --  111.29 -98.00-165.00  100
  9  ω      3.00  38.00   0.50    0.20    --   16.00  67.00 105.23   70
 10  ω      7.00  40.00   0.50    0.20    --   20.00  66.00 170.67   66
 11  ω     20.00  47.00   0.50    0.20    --   32.00  63.00 -48.23   54
 12  ω    -30.00  19.00   0.50    0.20    --   47.49 -38.00 120.00   98
 13  ω   -126.00 -40.00   0.50    0.20    --  -48.74 -38.00 150.00  172
 14  ω   -126.00 -40.00   0.50    0.20    --  -48.74 -38.00 150.00  172
 15  ω   -131.00 -47.00   0.50    0.20    --  -56.00 -51.00-107.17  168
 16  ω   -152.00-102.00   0.50    0.62    --  -84.50 -95.00-150.00  100
 17  ω   -157.00 -87.00   0.50    0.62    --  -84.50 -61.00  30.00  140
 18  ω    -51.00 -11.00   0.50    0.62    --  -84.50  61.00-120.00   80
 19  ω    -51.00 -11.00   0.50    0.62    --  -84.50  61.00 -60.00   80
 20  ω   -151.00-102.00   0.50    0.62    --  -84.50 -77.00 -30.00   98
 21  ω    -51.00 -11.00   0.50    0.62    --  -84.50  61.00  90.00   80
 22  ω   -169.00 -84.00   0.50    0.62    --  -92.25 -46.00 -90.42  170
 23  ω     33.00  92.00   0.50    0.62    --  100.60 -95.00  30.00  118
 24  ω     33.00  92.00   0.50    0.62    --  100.60 -95.00 120.00  118
 25  ω     34.00 100.00   0.50    0.62    --  100.60-125.00 120.00  132
 26  ω    109.00 174.00   0.50    0.62    --  100.60  61.00-180.00  130
 27  ω     33.00  92.00   0.50    0.62    --  100.60 -95.00 -60.00  118
 28  ω     33.00  92.00   0.50    0.62    --  100.60 -95.00 150.00  118
 29  ω     34.00  75.00   0.50    0.62    --  100.60 -77.00  60.00   82
 30  ω     34.00 100.00   0.50    0.62    --  100.60-125.00 120.00  132
 31  ω     44.00  92.00   0.50    0.62    --  111.29 -95.00-120.00   96
 32  ω     44.00  75.00   0.50    0.62    --  111.29 -77.00-120.00   62
 33  ω     85.00 136.00   0.50    0.62    --  111.29  15.00   0.00  102
 34  ω    112.00 178.00   0.50    0.62    --  111.29 125.00-120.00  132
 35  ω     85.00 136.00   0.50    0.62    --  111.29  15.00 -90.00  102
 36  ω     85.00 136.00   0.50    0.62    --  111.29  15.00 150.00  102
 37  ω    112.00 178.00   0.50    0.62    --  111.29 125.00 120.00  132
 38  ω     40.00 101.00   0.50    0.62    --  111.29-125.00 -90.00  122
 39  ω     44.00  75.00   0.50    0.62    --  111.29 -77.00   0.00   62
 40  ω     12.00  43.00   0.50    0.20    --   24.00  65.00 -17.56   62
 41  ω     16.00  47.00   0.50    0.20    --   28.00  63.00-100.58   62
 42  ω     25.00  54.00   0.50    0.20    --   36.00  61.00  57.18   58
 43  ω     29.00  59.00   0.50    0.20    --   40.00  58.00  -0.27   60
 44  ω     33.00  59.00   0.50    0.20    --   44.00  59.00  81.05   52
 45  ω   -135.00 -51.00   0.50    0.20    --  -60.00 -51.00  69.98  168
 46  ω   -144.00 -59.00   0.50    0.20    --  -68.00 -50.00 108.86  170
 47  ω   -144.00 -59.00   0.50    0.20    --  -68.00 -49.00-148.64  170
 48  ω   -147.00 -63.00   0.50    0.20    --  -72.00 -51.00  16.12  168
 49  ω   -148.00 -63.00   0.50    0.20    --  -72.00 -48.00 -29.49  170
 50  ω   -148.00 -63.00   0.50    0.20    --  -72.00 -49.00  36.07  170
 51  ω   -151.00 -66.00   0.50    0.20    --  -76.00 -52.00-120.18  170
 52  ω   -156.00 -71.00   0.50    0.62    --  -80.00 -50.00 -57.93  170
 53  ω   -155.00 -70.00   0.50    0.62    --  -80.00 -52.00  -0.07  170
 54  ω   -156.00 -72.00   0.50    0.62    --  -80.00 -45.00 -46.21  168
 55  ω   -155.00 -71.00   0.50    0.62    --  -80.00 -51.00 147.66  168
 56  ω   -159.00 -74.00   0.50    0.62    --  -84.00 -52.00 -78.10  170
 57  ω   -159.00 -74.00   0.50    0.62    --  -84.00 -52.00 175.69  170
 58  ω   -159.00 -74.00   0.50    0.62    --  -84.00 -52.00-165.14  170
 59  ω   -164.00 -79.00   0.50    0.62    --  -88.00 -49.00-116.52  170
 60  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -53.00  29.86  168
 61  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -55.00 139.42  168
 62  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -55.00-130.24  168
 63  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -54.00 106.96  168
 64  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -55.00  52.90  168
 65  ω   -166.00 -83.00   0.50    0.62    --  -92.25 -57.00  67.65  166
 66  ω   -166.00 -83.00   0.50    0.62    --  -92.25 -57.00  84.68  166
 67  ω   -167.00 -83.00   0.50    0.62    --  -92.25 -55.00 170.79  168
 68  ω   -166.00 -84.00   0.50    0.62    --  -92.25 -58.00  -3.31  164
 69  ω   -168.00 -83.00   0.50    0.62    --  -92.25 -50.00 -56.98  170
 70  ω   -166.00 -83.00   0.50    0.62    --  -92.25 -57.00 124.16  166
 71  ω     90.00 166.00   0.50    0.62    --  100.60  30.00  60.00  152
 72  ω     20.00  49.00   0.50    0.20    --   32.00  62.00-140.48   58
 73  ω     25.00  57.00   0.50    0.20    --   36.00  60.00 132.31   64
 74  ω     29.00  57.00   0.50    0.20    --   40.00  60.00 -53.79   56
 75  ω     29.00  59.00   0.50    0.20    --   40.00  59.00  24.72   60
 76  ω     29.00  57.00   0.50    0.20    --   40.00  60.00 168.77   56
 77  ω     29.00  57.00   0.50    0.20    --   40.00  60.00 111.79   56
 78  ω     38.00 123.00   0.50    0.20    --   47.49  51.00 -97.19  170
 79  ω   -135.00 -50.00   0.50    0.20    --  -60.00 -52.00 160.45  170
 80  ω   -147.00 -63.00   0.50    0.20    --  -72.00 -51.00 104.53  168
 81  ω   -156.00-103.00   0.50    0.62    --  -80.00 -45.00  58.34  106
 82  ω   -159.00 -74.00   0.50    0.62    --  -84.00 -52.00-156.61  170
 83  ω    -51.00 -11.00   0.50    0.62    --  -84.50  61.00-180.00   80
 84  ω   -166.00 -83.00   0.50    0.62    --  -92.25 -56.00  98.51  166
 85  ω   -166.00 -84.00   0.50    0.62    --  -92.25 -59.00 157.42  164
 86  ω     34.00  75.00   0.50    0.62    --  100.60 -77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1165204000
_diffrn_orient_matrix_UB_12      -0.1537384000
_diffrn_orient_matrix_UB_13      0.0299461000
_diffrn_orient_matrix_UB_21      -0.0010131000
_diffrn_orient_matrix_UB_22      0.0491176000
_diffrn_orient_matrix_UB_23      0.0736266000
_diffrn_orient_matrix_UB_31      -0.1742507000
_diffrn_orient_matrix_UB_32      -0.0429179000
_diffrn_orient_matrix_UB_33      0.0282347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4972
_reflns_number_total             5300
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.041
_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)+(0.0593P)²+0.7939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
N1 N -0.20590(15) 0.78603(13) 0.48838(6) 0.0219(3) Uani 1 1 d . . . . .
N2 N -0.35365(15) 0.75650(13) 0.52079(6) 0.0226(3) Uani 1 1 d . . . . .
N3 N -0.42561(14) 0.84802(12) 0.56977(6) 0.0187(2) Uani 1 1 d . . . . .
N4 N 0.49116(15) 0.61245(13) 0.28842(6) 0.0222(3) Uani 1 1 d . . . . .
C1 C -0.01784(17) 0.94367(14) 0.48991(7) 0.0178(3) Uani 1 1 d . . . . .
C2 C -0.18080(17) 0.89625(14) 0.51695(7) 0.0180(3) Uani 1 1 d . . . . .
C3 C -0.32497(18) 0.93709(14) 0.56871(7) 0.0204(3) Uani 1 1 d . . . . .
H3 H -0.347974 1.011978 0.597362 0.025 Uiso 1 1 calc R U . . .
C4 C -0.59095(18) 0.83770(15) 0.61690(7) 0.0222(3) Uani 1 1 d . . . . .
H4A H -0.594448 0.736245 0.625463 0.027 Uiso 1 1 calc R U . . .
H4B H -0.699657 0.899170 0.591713 0.027 Uiso 1 1 calc R U . . .
C5 C -0.59623(17) 0.88550(14) 0.68933(7) 0.0197(3) Uani 1 1 d . . . . .
C6 C -0.69252(18) 1.02636(15) 0.70036(8) 0.0243(3) Uani 1 1 d . . . . .
H6 H -0.756706 1.092948 0.662103 0.029 Uiso 1 1 calc R U . . .
C7 C -0.6953(2) 1.07004(18) 0.76690(9) 0.0326(3) Uani 1 1 d . . . . .
H7 H -0.760448 1.166617 0.774013 0.039 Uiso 1 1 calc R U . . .
C8 C -0.6033(2) 0.9732(2) 0.82293(9) 0.0378(4) Uani 1 1 d . . . . .
H8 H -0.605893 1.003049 0.868632 0.045 Uiso 1 1 calc R U . . .
C9 C -0.5070(2) 0.8322(2) 0.81239(9) 0.0360(4) Uani 1 1 d . . . . .
H9 H -0.444330 0.765516 0.850978 0.043 Uiso 1 1 calc R U . . .
C10 C -0.50229(19) 0.78903(16) 0.74574(8) 0.0258(3) Uani 1 1 d . . . . .
H10 H -0.434656 0.693050 0.738395 0.031 Uiso 1 1 calc R U . . .
C11 C 0.10942(17) 0.85481(14) 0.43659(7) 0.0177(3) Uani 1 1 d . . . . .
C12 C 0.22033(17) 0.71585(14) 0.46103(7) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.212039 0.676599 0.511530 0.023 Uiso 1 1 calc R U . . .
C13 C 0.34278(18) 0.63424(14) 0.41232(7) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.415235 0.538780 0.429416 0.024 Uiso 1 1 calc R U . . .
C14 C 0.35951(17) 0.69219(14) 0.33839(7) 0.0195(3) Uani 1 1 d . . . . .
C15 C 0.24602(17) 0.82954(14) 0.31316(7) 0.0201(3) Uani 1 1 d . . . . .
H15 H 0.254613 0.868942 0.262688 0.024 Uiso 1 1 calc R U . . .
C16 C 0.12019(17) 0.90879(14) 0.36203(7) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.040555 1.000956 0.344305 0.023 Uiso 1 1 calc R U . . .
C17 C 0.67279(17) 0.54471(14) 0.30786(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.74237(18) 0.59736(14) 0.35815(7) 0.0213(3) Uani 1 1 d . . . . .
H18 H 0.668753 0.680392 0.378567 0.026 Uiso 1 1 calc R U . . .
C19 C 0.91861(19) 0.52936(16) 0.37869(7) 0.0243(3) Uani 1 1 d . . . . .
H19 H 0.964079 0.565911 0.413169 0.029 Uiso 1 1 calc R U . . .
C20 C 1.02788(19) 0.40863(16) 0.34906(8) 0.0256(3) Uani 1 1 d . . . . .
H20 H 1.148003 0.362150 0.363104 0.031 Uiso 1 1 calc R U . . .
C21 C 0.96037(19) 0.35641(15) 0.29881(8) 0.0254(3) Uani 1 1 d . . . . .
H21 H 1.035453 0.274238 0.278055 0.031 Uiso 1 1 calc R U . . .
C22 C 0.78405(19) 0.42254(15) 0.27822(8) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.739166 0.384809 0.244065 0.027 Uiso 1 1 calc R U . . .
C23 C 0.43824(18) 0.61005(14) 0.21909(7) 0.0212(3) Uani 1 1 d . . . . .
C24 C 0.5538(2) 0.61969(16) 0.15538(8) 0.0276(3) Uani 1 1 d . . . . .
H24 H 0.669586 0.631286 0.157486 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4995(2) 0.61231(18) 0.08886(8) 0.0349(4) Uani 1 1 d . . . . .
H25 H 0.579857 0.617080 0.045838 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3304(2) 0.59815(18) 0.08415(9) 0.0356(4) Uani 1 1 d . . . . .
H26 H 0.294800 0.593055 0.038349 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2133(2) 0.59147(16) 0.14725(9) 0.0311(3) Uani 1 1 d . . . . .
H27 H 0.096238 0.582766 0.144575 0.037 Uiso 1 1 calc R U . . .
C28 C 0.26663(19) 0.59747(15) 0.21410(8) 0.0246(3) Uani 1 1 d . . . . .
H28 H 0.185612 0.592971 0.256945 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0230(3) 0.2785(2) 0.09937(10) 0.0432(4) Uani 1 1 d . . . . .
H29A H -0.140092 0.287189 0.081071 0.052 Uiso 1 1 calc R U . . .
H29B H -0.043387 0.358459 0.127645 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0424(3) 0.1309(2) 0.15013(10) 0.0402(4) Uani 1 1 d . . . . .
H30A H 0.149333 0.128271 0.174154 0.048 Uiso 1 1 calc R U . . .
H30B H -0.055558 0.120704 0.188838 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0929(3) 0.0061(2) 0.10734(10) 0.0470(5) Uani 1 1 d . . . . .
H31A H -0.018030 0.000791 0.089174 0.056 Uiso 1 1 calc R U . . .
H31B H 0.143748 -0.085728 0.140230 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2310(2) 0.02225(18) 0.04300(10) 0.0383(4) Uani 1 1 d . . . . .
H32A H 0.254015 -0.057922 0.014614 0.046 Uiso 1 1 calc R U . . .
H32B H 0.347261 0.015685 0.061332 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1640(3) 0.1666(2) -0.00674(10) 0.0442(4) Uani 1 1 d . . . . .
H33A H 0.260378 0.177290 -0.046119 0.053 Uiso 1 1 calc R U . . .
H33B H 0.056188 0.168312 -0.029880 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1144(3) 0.2915(2) 0.03590(11) 0.0506(5) Uani 1 1 d . . . . .
H34A H 0.225706 0.295941 0.054139 0.061 Uiso 1 1 calc R U . . .
H34B H 0.065129 0.383282 0.002711 0.061 Uiso 1 1 calc R U . . .


_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
N1 N2 1.3125(17) . ?
N1 C2 1.3736(17) . ?
N2 N3 1.3468(15) . ?
N3 C3 1.3449(18) . ?
N3 C4 1.4735(17) . ?
N4 C14 1.4276(16) . ?
N4 C17 1.4231(17) . ?
N4 C23 1.4189(17) . ?
C1 C1 1.355(3) 2_576 ?
C1 C2 1.4791(18) . ?
C1 C11 1.4981(17) . ?
C2 C3 1.3828(18) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5060(18) . ?
C5 C6 1.3906(19) . ?
C5 C10 1.3922(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3954(18) . ?
C11 C16 1.3933(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3897(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3945(19) . ?
C14 C15 1.3948(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3917(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3967(19) . ?
C17 C22 1.4007(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3931(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3946(19) . ?
C23 C28 1.397(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.552(3) . ?
C29 C34 1.496(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
N2 N1 C2 109.62(11) . . ?
N1 N2 N3 106.97(11) . . ?
N2 N3 C4 119.70(11) . . ?
C3 N3 N2 111.18(11) . . ?
C3 N3 C4 129.09(11) . . ?
C17 N4 C14 119.30(11) . . ?
C23 N4 C14 118.51(11) . . ?
C23 N4 C17 122.10(11) . . ?
C1 C1 C2 124.75(15) 2_576 . ?
C1 C1 C11 121.50(15) 2_576 . ?
C2 C1 C11 113.75(11) . . ?
N1 C2 C1 118.69(11) . . ?
N1 C2 C3 107.01(11) . . ?
C3 C2 C1 134.29(12) . . ?
N3 C3 C2 105.19(11) . . ?
N3 C3 H3 127.4 . . ?
C2 C3 H3 127.4 . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
N3 C4 C5 111.37(11) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 120.61(12) . . ?
C6 C5 C10 119.31(13) . . ?
C10 C5 C4 120.07(12) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.31(14) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.06(15) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.99(14) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.01(15) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.32(14) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C1 120.28(12) . . ?
C16 C11 C1 121.00(11) . . ?
C16 C11 C12 118.72(11) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.73(12) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.13(12) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 N4 120.73(12) . . ?
C13 C14 C15 119.49(12) . . ?
C15 C14 N4 119.78(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.90(12) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.90(12) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 N4 120.46(12) . . ?
C18 C17 C22 118.67(12) . . ?
C22 C17 N4 120.86(12) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.68(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.29(13) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.38(13) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.96(13) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.02(13) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 N4 121.58(13) . . ?
C24 C23 C28 118.86(13) . . ?
C28 C23 N4 119.57(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.89(15) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.16(15) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.17(14) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.20(15) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.69(14) . . ?
C27 C28 H28 119.7 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C34 C29 H29A 109.5 . . ?
C34 C29 H29B 109.5 . . ?
C34 C29 C30 110.92(14) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.08(15) . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.01(16) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.22(14) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 110.96(15) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C29 C34 C33 112.70(17) . . ?
C29 C34 H34A 109.1 . . ?
C29 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 N3 C3 0.34(15) . . . . ?
N1 N2 N3 C4 -177.94(11) . . . . ?
N1 C2 C3 N3 1.41(14) . . . . ?
N2 N1 C2 C1 177.91(11) . . . . ?
N2 N1 C2 C3 -1.28(15) . . . . ?
N2 N3 C3 C2 -1.10(15) . . . . ?
N2 N3 C4 C5 150.42(12) . . . . ?
N3 C4 C5 C6 96.31(14) . . . . ?
N3 C4 C5 C10 -82.85(15) . . . . ?
N4 C14 C15 C16 -178.64(12) . . . . ?
N4 C17 C18 C19 178.46(12) . . . . ?
N4 C17 C22 C21 -178.97(12) . . . . ?
N4 C23 C24 C25 177.95(13) . . . . ?
N4 C23 C28 C27 -178.49(13) . . . . ?
C1 C1 C2 N1 175.86(16) 2_576 . . . ?
C1 C1 C2 C3 -5.2(3) 2_576 . . . ?
C1 C1 C11 C12 105.17(18) 2_576 . . . ?
C1 C1 C11 C16 -74.6(2) 2_576 . . . ?
C1 C2 C3 N3 -177.59(13) . . . . ?
C1 C11 C12 C13 -178.04(12) . . . . ?
C1 C11 C16 C15 176.19(12) . . . . ?
C2 N1 N2 N3 0.60(14) . . . . ?
C2 C1 C11 C12 -74.87(15) . . . . ?
C2 C1 C11 C16 105.37(14) . . . . ?
C3 N3 C4 C5 -27.51(19) . . . . ?
C4 N3 C3 C2 176.97(12) . . . . ?
C4 C5 C6 C7 -179.34(13) . . . . ?
C4 C5 C10 C9 -179.87(13) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C6 C5 C10 C9 1.0(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C5 -1.1(2) . . . . ?
C10 C5 C6 C7 -0.2(2) . . . . ?
C11 C1 C2 N1 -4.10(17) . . . . ?
C11 C1 C2 C3 174.82(14) . . . . ?
C11 C12 C13 C14 1.7(2) . . . . ?
C12 C11 C16 C15 -3.6(2) . . . . ?
C12 C13 C14 N4 176.81(12) . . . . ?
C12 C13 C14 C15 -3.3(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 N4 C17 C18 -24.87(19) . . . . ?
C14 N4 C17 C22 153.85(13) . . . . ?
C14 N4 C23 C24 139.85(14) . . . . ?
C14 N4 C23 C28 -40.28(18) . . . . ?
C14 C15 C16 C11 2.0(2) . . . . ?
C16 C11 C12 C13 1.7(2) . . . . ?
C17 N4 C14 C13 -46.89(18) . . . . ?
C17 N4 C14 C15 133.18(13) . . . . ?
C17 N4 C23 C24 -36.72(19) . . . . ?
C17 N4 C23 C28 143.15(13) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C18 C17 C22 C21 -0.2(2) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C22 C17 C18 C19 -0.3(2) . . . . ?
C23 N4 C14 C13 136.44(13) . . . . ?
C23 N4 C14 C15 -43.49(18) . . . . ?
C23 N4 C17 C18 151.67(13) . . . . ?
C23 N4 C17 C22 -29.61(19) . . . . ?
C23 C24 C25 C26 1.2(2) . . . . ?
C24 C23 C28 C27 1.4(2) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C28 C23 C24 C25 -1.9(2) . . . . ?
C29 C30 C31 C32 54.2(2) . . . . ?
C30 C29 C34 C33 54.7(2) . . . . ?
C30 C31 C32 C33 -55.3(2) . . . . ?
C31 C32 C33 C34 54.9(2) . . . . ?
C32 C33 C34 C29 -55.7(2) . . . . ?
C34 C29 C30 C31 -53.5(2) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id DTS-DPA-BzZ
_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 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.713
