# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_1406
_audit_block_doi                 10.5517/ccdc.csd.cc1zy413
_database_code_depnum_ccdc_archive 'CCDC 1845245'
_audit_update_record             
;
2018-05-25 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            5-PDA
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 N2 O4'
_chemical_formula_sum            'C48 H52 N2 O4'
_chemical_formula_weight         720.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.9659(10)
_cell_length_b                   8.1499(9)
_cell_length_c                   20.8277(19)
_cell_angle_alpha                81.489(9)
_cell_angle_beta                 88.641(12)
_cell_angle_gamma                79.847(12)
_cell_volume                     985.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      5.5370
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7029
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.593
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  28.00   1.00    5.00    --  -40.73  57.00-120.00   39
  2  ω    -65.00 -17.00   1.00    5.00    --  -40.73  57.00-120.00   48
  3  ω     35.00  66.00   1.00    5.00    --   40.73 -99.00 -30.00   31
  4  ω     27.00  56.00   1.00    5.00    --   40.73 -99.00 -60.00   29
  5  ω     85.00 117.00   1.00    8.61    --  106.95-125.00 -60.00   32
  6  ω     63.00  92.00   1.00   10.00    --  106.95 -45.00-150.00   29
  7  ω     49.00  81.00   1.00   10.00    --  106.95-125.00 -60.00   32
  8  ω     28.00  60.00   1.00   10.00    --  106.95 -95.00  90.00   32
  9  ω     71.00 101.00   1.00   10.00    --  106.95 -95.00  90.00   30
 10  ω     77.00 135.00   1.00   10.00    --  106.95 -61.00  90.00   58
 11  ω    101.00 151.00   1.00   10.00    --  106.95  15.00 150.00   50
 12  ω    152.00 178.00   1.00   10.00    --  106.95  15.00 150.00   26
 13  ω    127.00 161.00   1.00   10.00    --  106.95 107.00 103.00   34
 14  ω     97.00 176.00   1.00   10.00    --  106.95 125.00 150.00   79
 15  ω    122.00 152.00   1.00   10.00    --  106.95 125.00 -90.00   30
 16  ω    131.00 175.00   1.00   10.00    --  106.95  45.00-120.00   44
 17  ω     88.00 129.00   1.00   10.00    --  106.95  45.00-120.00   41
 18  ω   -110.00 -30.00   1.00   10.00    --  -40.73 -57.00  90.00   80
 19  ω      7.00  32.00   1.00   10.00    --  -41.84  38.00-150.00   25
 20  ω    -52.00 -26.00   1.00   10.00    --  -41.84  38.00-150.00   26
 21  ω    -99.00 -73.00   1.00   10.00    --  -41.84 -38.00  30.00   26
 22  ω     58.00 114.00   1.00   10.00    --   42.31  57.00 -30.00   56
 23  ω     93.00 131.00   1.00   10.00    --   42.31 178.00  90.00   38
 24  ω     20.00  51.00   1.00   10.00    --   42.31  57.00 -30.00   31
 25  ω    143.00 174.00   1.00    9.89    --  106.95  61.00 -60.00   31
 26  ω     97.00 128.00   1.00    9.89    --  106.95 125.00  30.00   31
 27  ω     51.00  91.00   1.00    9.89    --  106.95 -45.00   0.00   40
 28  ω    103.00 141.00   1.00    9.89    --  106.95 118.00 124.00   38
 29  ω     82.00 122.00   1.00    9.89    --  106.95  45.00-150.00   40
 30  ω    138.00 164.00   1.00    9.89    --  106.95  45.00-150.00   26
 31  ω     36.00  65.00   1.00    9.89    --  106.95 -95.00 120.00   29
 32  ω     84.00 109.00   1.00    9.89    --  106.95 -95.00 120.00   25
 33  ω     70.00 108.00   1.00    9.89    --  106.95 -77.00-180.00   38
 34  ω     55.00  87.00   1.00    9.89    --  106.95 -77.00 -60.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2287988000
_diffrn_orient_matrix_UB_12      -0.0626292000
_diffrn_orient_matrix_UB_13      0.0111776000
_diffrn_orient_matrix_UB_21      0.0179824000
_diffrn_orient_matrix_UB_22      0.0059987000
_diffrn_orient_matrix_UB_23      0.0732530000
_diffrn_orient_matrix_UB_31      -0.1270735000
_diffrn_orient_matrix_UB_32      0.1836408000
_diffrn_orient_matrix_UB_33      -0.0101358000
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2362
_reflns_number_total             3764
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.051
_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)+(0.1430P)²+0.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2725
_refine_ls_wR_factor_ref         0.3050
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C18(H18), C10(H10), C13(H13), C16(H16), C6(H6), C8(H8),
 C3(H3), C2(H2), C5(H5)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C)
;
_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
O2 O 0.5816(4) 0.5357(3) 0.68791(13) 0.0337(7) Uani 1 1 d . . . . .
O1 O -0.0635(4) 1.1099(3) 0.69090(13) 0.0352(7) Uani 1 1 d . . . . .
N1 N -0.0757(6) -0.1805(4) 0.92881(17) 0.0437(9) Uani 1 1 d . . . . .
C17 C 0.4816(6) 1.3390(4) 0.53382(17) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.3087(6) 1.1410(4) 0.61503(17) 0.0275(8) Uani 1 1 d . . . . .
H15 H 0.203640 1.233289 0.624117 0.033 Uiso 1 1 calc R . . . .
C11 C 0.0936(6) 0.9659(4) 0.69212(17) 0.0273(8) Uani 1 1 d . . . . .
C14 C 0.4269(6) 0.6801(4) 0.68740(17) 0.0275(8) Uani 1 1 d . . . . .
C9 C 0.2365(6) 0.6692(4) 0.72839(17) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.0426(7) 0.4693(4) 0.80439(18) 0.0324(8) Uani 1 1 d . . . . .
H7 H -0.077589 0.556871 0.808437 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3131(6) 1.4796(4) 0.53703(17) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.185137 1.465568 0.562230 0.032 Uiso 1 1 calc R . . . .
C20 C 0.1323(6) 1.7840(4) 0.50982(18) 0.0321(8) Uani 1 1 d . . . . .
H20A H 0.187114 1.869108 0.529260 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.013391 1.743943 0.536189 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.073833 1.830804 0.467245 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.2855(6) 0.9780(4) 0.65224(17) 0.0267(8) Uani 1 1 d . . . . .
C10 C 0.0724(6) 0.8141(4) 0.72972(17) 0.0297(8) Uani 1 1 d . . . . .
H10 H -0.053923 0.808644 0.756471 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4485(6) 0.8324(4) 0.65052(17) 0.0260(8) Uani 1 1 d . . . . .
H13 H 0.574898 0.838093 0.623829 0.031 Uiso 1 1 calc R . . . .
C22 C 0.7664(6) 0.5374(4) 0.64329(18) 0.0329(9) Uani 1 1 d . . . . .
H22A H 0.707941 0.572977 0.599970 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.855219 0.426204 0.646168 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.860421 0.614072 0.653678 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.4626(6) 1.1727(4) 0.56971(18) 0.0285(8) Uani 1 1 d . . . . .
H16 H 0.567690 1.081207 0.559860 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3255(6) 1.6392(4) 0.50476(17) 0.0267(8) Uani 1 1 d . . . . .
C6 C -0.1695(7) 0.2809(5) 0.87734(18) 0.0346(9) Uani 1 1 d . . . . .
H6 H -0.281229 0.374406 0.880780 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2157(7) 0.5066(4) 0.76676(19) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.337777 0.419148 0.764576 0.041 Uiso 1 1 calc R . . . .
C4 C -0.0379(7) -0.0192(5) 0.90375(18) 0.0340(9) Uani 1 1 d . . . . .
C3 C 0.1615(7) 0.0037(5) 0.86856(19) 0.0367(9) Uani 1 1 d . . . . .
H3 H 0.276768 -0.088344 0.866299 0.044 Uiso 1 1 calc R . . . .
C21 C -0.2547(6) 1.1058(4) 0.73229(19) 0.0324(8) Uani 1 1 d . . . . .
H21A H -0.337975 1.022488 0.721933 0.049 Uiso 1 1 calc GR . . . .
H21B H -0.351457 1.214330 0.726370 0.049 Uiso 1 1 calc GR . . . .
H21C H -0.204427 1.077823 0.776627 0.049 Uiso 1 1 calc GR . . . .
C1 C 0.0240(7) 0.3031(5) 0.84001(18) 0.0336(9) Uani 1 1 d . . . . .
C2 C 0.1884(7) 0.1604(5) 0.83741(19) 0.0364(9) Uani 1 1 d . . . . .
H2 H 0.320804 0.170942 0.813893 0.044 Uiso 1 1 calc R . . . .
C5 C -0.2010(7) 0.1255(5) 0.90931(19) 0.0384(9) Uani 1 1 d . . . . .
H5 H -0.330269 0.116610 0.934537 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1126(8) -0.3201(5) 0.9353(2) 0.0445(10) Uani 1 1 d . . . . .
H24A H 0.195508 -0.319856 0.895175 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.055649 -0.423972 0.945444 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.211866 -0.309361 0.969425 0.067 Uiso 1 1 calc GR . . . .
C23 C -0.2626(7) -0.1970(6) 0.9743(2) 0.0474(11) Uani 1 1 d . . . . .
H23A H -0.228942 -0.160076 1.014132 0.071 Uiso 1 1 calc GR . . . .
H23B H -0.281501 -0.312743 0.982864 0.071 Uiso 1 1 calc GR . . . .
H23C H -0.400393 -0.128942 0.955906 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C14 1.360(4) . ?
O2 C22 1.425(4) . ?
O1 C11 1.364(4) . ?
O1 C21 1.416(4) . ?
N1 C4 1.395(5) . ?
N1 C24 1.445(5) . ?
N1 C23 1.457(5) . ?
C17 C18 1.394(5) . ?
C17 C16 1.469(5) . ?
C17 C19 1.410(5) 2_686 ?
C15 H15 0.9300 . ?
C15 C12 1.463(5) . ?
C15 C16 1.331(5) . ?
C11 C12 1.408(5) . ?
C11 C10 1.386(5) . ?
C14 C9 1.412(5) . ?
C14 C13 1.384(5) . ?
C9 C10 1.399(5) . ?
C9 C8 1.466(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.332(5) . ?
C7 C1 1.466(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.511(4) . ?
C12 C13 1.399(5) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.399(5) . ?
C6 C5 1.382(5) . ?
C8 H8 0.9300 . ?
C4 C3 1.408(5) . ?
C4 C5 1.408(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 C2 1.390(5) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C14 O2 C22 117.9(3) . . ?
C11 O1 C21 118.1(3) . . ?
C4 N1 C24 119.6(3) . . ?
C4 N1 C23 118.6(3) . . ?
C24 N1 C23 115.8(3) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 C19 117.9(3) . 2_686 ?
C19 C17 C16 120.4(3) 2_686 . ?
C12 C15 H15 116.2 . . ?
C16 C15 H15 116.2 . . ?
C16 C15 C12 127.6(3) . . ?
O1 C11 C12 116.0(3) . . ?
O1 C11 C10 123.8(3) . . ?
C10 C11 C12 120.2(3) . . ?
O2 C14 C9 116.1(3) . . ?
O2 C14 C13 124.1(3) . . ?
C13 C14 C9 119.8(3) . . ?
C14 C9 C8 119.1(3) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 122.6(3) . . ?
C8 C7 H7 117.0 . . ?
C8 C7 C1 126.0(3) . . ?
C1 C7 H7 117.0 . . ?
C17 C18 H18 118.2 . . ?
C19 C18 C17 123.7(3) . . ?
C19 C18 H18 118.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C11 C12 C15 119.2(3) . . ?
C13 C12 C15 122.7(3) . . ?
C13 C12 C11 118.1(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C16 H16 117.0 . . ?
C15 C16 C17 125.9(3) . . ?
C15 C16 H16 117.0 . . ?
C17 C19 C20 121.4(3) 2_686 . ?
C18 C19 C17 118.4(3) . 2_686 ?
C18 C19 C20 120.1(3) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C1 122.6(3) . . ?
C9 C8 H8 116.2 . . ?
C7 C8 C9 127.6(3) . . ?
C7 C8 H8 116.2 . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 C5 121.8(4) . . ?
C5 C4 C3 117.4(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C1 C7 120.2(3) . . ?
C2 C1 C7 123.2(3) . . ?
C2 C1 C6 116.6(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_preparation       Luminescent
