# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_pang6cult
_database_code_depnum_ccdc_archive 'CCDC 1945204'
loop_
_audit_author_name
_audit_author_address
'   TBP' 'Hong Kong University of Science and Technology'
_audit_update_record             
;
2019-08-04 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 N4 S'
_chemical_formula_sum            'C29 H20 N4 S'
_chemical_formula_weight         456.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.66643(15)
_cell_length_b                   9.81044(16)
_cell_length_c                   23.5812(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.0470(16)
_cell_angle_gamma                90
_cell_volume                     2214.23(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3790
_cell_measurement_theta_min      4.7290
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11808
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_min         3.786
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 138.00   1.00    3.00    --  107.97 -30.00 120.00  102
  2  ω   -114.00 -15.00   1.00    2.00    --  -40.45 -57.00  90.00   99
  3  ω    -66.00  36.00   1.00    2.00    --  -40.45  37.00-120.00  102
  4  ω    -92.00  -2.00   1.00    2.00    --  -40.45 125.00 -60.00   90
  5  ω     83.00 134.00   1.00    3.00    --  107.97-148.00 122.00   51
  6  ω     43.00 131.00   1.00    3.00    --  107.97 -61.00-150.00   88
  7  ω     24.00 110.00   1.00    3.00    --  107.97 -94.00-180.00   86
  8  ω    113.00 177.00   1.00    3.00    --  107.97 125.00-120.00   64
  9  ω     78.00 148.00   1.00    3.00    --  107.97  61.00   0.00   70
 10  ω     37.00 136.00   1.00    3.00    --  107.97 -45.00 -30.00   99
 11  ω     37.00  64.00   1.00    3.00    --  107.97-148.00 122.00   27
 12  ω     98.00 178.00   1.00    3.00    --  107.97  30.00 -60.00   80
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0448907000
_diffrn_orient_matrix_UB_12      0.0849020000
_diffrn_orient_matrix_UB_13      0.0544053000
_diffrn_orient_matrix_UB_21      0.0491994000
_diffrn_orient_matrix_UB_22      0.1151748000
_diffrn_orient_matrix_UB_23      -0.0368656000
_diffrn_orient_matrix_UB_31      -0.1465023000
_diffrn_orient_matrix_UB_32      0.0647617000
_diffrn_orient_matrix_UB_33      -0.0058544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3556
_reflns_number_total             3980
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.6610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.61623(3) 0.62878(3) 0.11364(2) 0.02361(10) Uani 1 1 d . . . . .
N1 N 0.51016(11) 0.70812(12) 0.06595(5) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.53863(11) 0.48362(11) 0.11569(5) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.22910(12) 1.03890(12) -0.07633(5) 0.0230(3) Uani 1 1 d . . . . .
N4 N 0.34892(11) -0.11521(11) 0.19091(5) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.35462(14) 0.97912(14) -0.06585(6) 0.0225(3) Uani 1 1 d . . . . .
H1 H 0.4322 1.0257 -0.0774 0.027 Uiso 1 1 calc R . . . .
C2 C 0.37858(14) 0.85383(14) -0.03925(6) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.4704 0.8171 -0.0328 0.025 Uiso 1 1 calc R . . . .
C3 C 0.26744(13) 0.78213(13) -0.02208(5) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.13630(14) 0.84367(14) -0.03250(6) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.0569 0.7996 -0.0213 0.025 Uiso 1 1 calc R . . . .
C5 C 0.12283(14) 0.96993(14) -0.05935(6) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.0325 1.0098 -0.0661 0.027 Uiso 1 1 calc R . . . .
C6 C 0.28709(13) 0.64782(13) 0.00646(5) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.40538(13) 0.62029(13) 0.04865(5) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.42106(13) 0.49146(13) 0.07764(5) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.31785(13) 0.38615(13) 0.06622(5) 0.0173(3) Uani 1 1 d . . . . .
C10 C 0.20917(13) 0.41561(14) 0.02373(6) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.1408 0.3472 0.0132 0.024 Uiso 1 1 calc R . . . .
C11 C 0.19404(13) 0.54270(14) -0.00514(6) 0.0202(3) Uani 1 1 d . . . . .
H11 H 0.1158 0.5556 -0.0338 0.024 Uiso 1 1 calc R . . . .
C12 C 0.32594(12) 0.25731(13) 0.09883(5) 0.0169(3) Uani 1 1 d . . . . .
C13 C 0.38334(13) 0.25193(13) 0.15681(5) 0.0181(3) Uani 1 1 d . . . . .
H13 H 0.4190 0.3329 0.1755 0.022 Uiso 1 1 calc R . . . .
C14 C 0.38913(13) 0.13085(13) 0.18733(6) 0.0190(3) Uani 1 1 d . . . . .
H14 H 0.4269 0.1302 0.2268 0.023 Uiso 1 1 calc R . . . .
C15 C 0.33993(13) 0.00995(13) 0.16057(6) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.28199(13) 0.01418(13) 0.10291(6) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.2476 -0.0672 0.0841 0.022 Uiso 1 1 calc R . . . .
C17 C 0.27423(13) 0.13576(13) 0.07286(5) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.2330 0.1368 0.0338 0.022 Uiso 1 1 calc R . . . .
C18 C 0.47197(13) -0.14982(13) 0.22827(6) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.60194(14) -0.09882(14) 0.21930(6) 0.0226(3) Uani 1 1 d . . . . .
H19 H 0.6090 -0.0420 0.1872 0.027 Uiso 1 1 calc R . . . .
C20 C 0.72108(15) -0.13078(15) 0.25704(7) 0.0284(3) Uani 1 1 d . . . . .
H20 H 0.8086 -0.0934 0.2512 0.034 Uiso 1 1 calc R . . . .
C21 C 0.71368(16) -0.21632(16) 0.30300(7) 0.0334(4) Uani 1 1 d . . . . .
H21 H 0.7955 -0.2388 0.3285 0.040 Uiso 1 1 calc R . . . .
C22 C 0.58497(16) -0.26889(15) 0.31138(6) 0.0315(3) Uani 1 1 d . . . . .
H22 H 0.5792 -0.3291 0.3425 0.038 Uiso 1 1 calc R . . . .
C23 C 0.46455(15) -0.23499(14) 0.27505(6) 0.0238(3) Uani 1 1 d . . . . .
H23 H 0.3768 -0.2699 0.2820 0.029 Uiso 1 1 calc R . . . .
C24 C 0.23636(13) -0.20921(13) 0.17986(5) 0.0182(3) Uani 1 1 d . . . . .
C25 C 0.09883(14) -0.16218(14) 0.17412(6) 0.0220(3) Uani 1 1 d . . . . .
H25 H 0.0809 -0.0681 0.1792 0.026 Uiso 1 1 calc R . . . .
C26 C -0.01196(14) -0.25218(14) 0.16098(6) 0.0232(3) Uani 1 1 d . . . . .
H26 H -0.1052 -0.2189 0.1559 0.028 Uiso 1 1 calc R . . . .
C27 C 0.01276(14) -0.39042(14) 0.15522(6) 0.0225(3) Uani 1 1 d . . . . .
H27 H -0.0630 -0.4521 0.1466 0.027 Uiso 1 1 calc R . . . .
C28 C 0.14935(14) -0.43771(14) 0.16227(6) 0.0221(3) Uani 1 1 d . . . . .
H28 H 0.1668 -0.5325 0.1590 0.027 Uiso 1 1 calc R . . . .
C29 C 0.26052(14) -0.34831(13) 0.17401(5) 0.0197(3) Uani 1 1 d . . . . .
H29 H 0.3536 -0.3819 0.1781 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6122(11) . ?
S1 N2 1.6135(11) . ?
N1 C7 1.3488(17) . ?
N2 C8 1.3480(17) . ?
N3 C1 1.3391(18) . ?
N3 C5 1.3374(18) . ?
N4 C15 1.4176(16) . ?
N4 C18 1.4188(16) . ?
N4 C24 1.4223(16) . ?
C1 C2 1.3847(19) . ?
C2 C3 1.3910(19) . ?
C3 C4 1.3945(18) . ?
C3 C6 1.4795(18) . ?
C4 C5 1.3890(19) . ?
C6 C7 1.4324(18) . ?
C6 C11 1.3706(19) . ?
C7 C8 1.4348(18) . ?
C8 C9 1.4352(18) . ?
C9 C10 1.3772(18) . ?
C9 C12 1.4759(18) . ?
C10 C11 1.4183(18) . ?
C12 C13 1.4026(18) . ?
C12 C17 1.4004(18) . ?
C13 C14 1.3859(18) . ?
C14 C15 1.3954(18) . ?
C15 C16 1.3968(18) . ?
C16 C17 1.3840(18) . ?
C18 C19 1.3958(19) . ?
C18 C23 1.3936(19) . ?
C19 C20 1.3891(19) . ?
C20 C21 1.381(2) . ?
C21 C22 1.386(2) . ?
C22 C23 1.386(2) . ?
C24 C25 1.3958(18) . ?
C24 C29 1.3946(18) . ?
C25 C26 1.3891(19) . ?
C26 C27 1.387(2) . ?
C27 C28 1.3873(19) . ?
C28 C29 1.3846(19) . ?

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
N1 S1 N2 101.19(6) . . ?
C7 N1 S1 106.25(9) . . ?
C8 N2 S1 106.37(9) . . ?
C5 N3 C1 115.93(12) . . ?
C15 N4 C18 120.50(10) . . ?
C15 N4 C24 118.55(10) . . ?
C18 N4 C24 120.79(11) . . ?
N3 C1 C2 124.20(12) . . ?
C1 C2 C3 119.59(12) . . ?
C2 C3 C4 116.73(12) . . ?
C2 C3 C6 121.84(12) . . ?
C4 C3 C6 121.42(12) . . ?
C5 C4 C3 119.42(12) . . ?
N3 C5 C4 124.11(12) . . ?
C7 C6 C3 121.53(11) . . ?
C11 C6 C3 122.71(12) . . ?
C11 C6 C7 115.75(12) . . ?
N1 C7 C6 125.61(12) . . ?
N1 C7 C8 113.19(11) . . ?
C6 C7 C8 121.19(11) . . ?
N2 C8 C7 112.98(11) . . ?
N2 C8 C9 125.65(12) . . ?
C7 C8 C9 121.36(11) . . ?
C8 C9 C12 122.27(11) . . ?
C10 C9 C8 115.14(12) . . ?
C10 C9 C12 122.56(11) . . ?
C9 C10 C11 123.41(12) . . ?
C6 C11 C10 123.03(12) . . ?
C13 C12 C9 121.67(11) . . ?
C17 C12 C9 120.78(11) . . ?
C17 C12 C13 117.55(12) . . ?
C14 C13 C12 121.35(12) . . ?
C13 C14 C15 120.48(12) . . ?
C14 C15 N4 121.01(11) . . ?
C14 C15 C16 118.67(12) . . ?
C16 C15 N4 120.32(11) . . ?
C17 C16 C15 120.64(12) . . ?
C16 C17 C12 121.30(12) . . ?
C19 C18 N4 120.94(12) . . ?
C23 C18 N4 120.23(12) . . ?
C23 C18 C19 118.82(12) . . ?
C20 C19 C18 120.33(13) . . ?
C21 C20 C19 120.72(14) . . ?
C20 C21 C22 118.96(13) . . ?
C23 C22 C21 121.04(14) . . ?
C22 C23 C18 120.09(13) . . ?
C25 C24 N4 119.82(12) . . ?
C29 C24 N4 121.21(12) . . ?
C29 C24 C25 118.97(12) . . ?
C26 C25 C24 120.37(12) . . ?
C27 C26 C25 120.35(12) . . ?
C26 C27 C28 119.30(12) . . ?
C29 C28 C27 120.74(13) . . ?
C28 C29 C24 120.23(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C7 C6 179.94(11) . . . . ?
S1 N1 C7 C8 0.76(14) . . . . ?
S1 N2 C8 C7 0.67(13) . . . . ?
S1 N2 C8 C9 -178.43(11) . . . . ?
N1 S1 N2 C8 -0.21(10) . . . . ?
N1 C7 C8 N2 -0.98(16) . . . . ?
N1 C7 C8 C9 178.16(12) . . . . ?
N2 S1 N1 C7 -0.33(10) . . . . ?
N2 C8 C9 C10 -177.47(12) . . . . ?
N2 C8 C9 C12 4.1(2) . . . . ?
N3 C1 C2 C3 0.5(2) . . . . ?
N4 C15 C16 C17 -179.31(11) . . . . ?
N4 C18 C19 C20 178.38(13) . . . . ?
N4 C18 C23 C22 179.83(13) . . . . ?
N4 C24 C25 C26 177.32(12) . . . . ?
N4 C24 C29 C28 -178.87(12) . . . . ?
C1 N3 C5 C4 -0.19(19) . . . . ?
C1 C2 C3 C4 -0.75(19) . . . . ?
C1 C2 C3 C6 179.93(12) . . . . ?
C2 C3 C4 C5 0.59(19) . . . . ?
C2 C3 C6 C7 40.29(19) . . . . ?
C2 C3 C6 C11 -140.23(14) . . . . ?
C3 C4 C5 N3 -0.1(2) . . . . ?
C3 C6 C7 N1 -1.4(2) . . . . ?
C3 C6 C7 C8 177.69(12) . . . . ?
C3 C6 C11 C10 -177.31(12) . . . . ?
C4 C3 C6 C7 -139.01(13) . . . . ?
C4 C3 C6 C11 40.47(19) . . . . ?
C5 N3 C1 C2 0.0(2) . . . . ?
C6 C3 C4 C5 179.92(12) . . . . ?
C6 C7 C8 N2 179.80(12) . . . . ?
C6 C7 C8 C9 -1.05(19) . . . . ?
C7 C6 C11 C10 2.19(19) . . . . ?
C7 C8 C9 C10 3.50(18) . . . . ?
C7 C8 C9 C12 -174.88(11) . . . . ?
C8 C9 C10 C11 -3.25(19) . . . . ?
C8 C9 C12 C13 32.66(18) . . . . ?
C8 C9 C12 C17 -148.28(12) . . . . ?
C9 C10 C11 C6 0.4(2) . . . . ?
C9 C12 C13 C14 179.25(12) . . . . ?
C9 C12 C17 C16 179.61(12) . . . . ?
C10 C9 C12 C13 -145.61(13) . . . . ?
C10 C9 C12 C17 33.45(19) . . . . ?
C11 C6 C7 N1 179.06(12) . . . . ?
C11 C6 C7 C8 -1.83(18) . . . . ?
C12 C9 C10 C11 175.13(12) . . . . ?
C12 C13 C14 C15 1.21(19) . . . . ?
C13 C12 C17 C16 -1.29(18) . . . . ?
C13 C14 C15 N4 178.19(12) . . . . ?
C13 C14 C15 C16 -1.44(19) . . . . ?
C14 C15 C16 C17 0.33(19) . . . . ?
C15 N4 C18 C19 -27.57(18) . . . . ?
C15 N4 C18 C23 151.93(12) . . . . ?
C15 N4 C24 C25 -42.33(17) . . . . ?
C15 N4 C24 C29 136.98(13) . . . . ?
C15 C16 C17 C12 1.06(19) . . . . ?
C17 C12 C13 C14 0.17(18) . . . . ?
C18 N4 C15 C14 -42.79(18) . . . . ?
C18 N4 C15 C16 136.83(13) . . . . ?
C18 N4 C24 C25 142.23(13) . . . . ?
C18 N4 C24 C29 -38.46(18) . . . . ?
C18 C19 C20 C21 1.8(2) . . . . ?
C19 C18 C23 C22 -0.7(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C18 1.8(2) . . . . ?
C23 C18 C19 C20 -1.1(2) . . . . ?
C24 N4 C15 C14 141.76(12) . . . . ?
C24 N4 C15 C16 -38.62(17) . . . . ?
C24 N4 C18 C19 147.78(13) . . . . ?
C24 N4 C18 C23 -32.73(18) . . . . ?
C24 C25 C26 C27 2.1(2) . . . . ?
C25 C24 C29 C28 0.4(2) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 -1.0(2) . . . . ?
C27 C28 C29 C24 1.1(2) . . . . ?
C29 C24 C25 C26 -2.0(2) . . . . ?

_olex2_date_sample_data_collection 2018-06-06
_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and hexane'
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
