# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_2ecn_re
_database_code_depnum_ccdc_archive 'CCDC 2075340'
loop_
_audit_author_name
_audit_author_address
'Mizuho Kondo'
;University of Hyogo
Japan
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_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        2ECN
_chemical_formula_moiety         '0.083(C33 H22 N2 O2)'
_chemical_formula_sum            'C2.75 H1.83 N0.17 O0.17'
_chemical_formula_weight         39.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.8541(11)
_cell_length_b                   6.7596(3)
_cell_length_c                   15.6816(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.869(4)
_cell_angle_gamma                90
_cell_volume                     2546.35(19)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6030
_cell_measurement_theta_min      2.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26210
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.382
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  64.00   0.50  137.60    --   20.00  54.00  90.00   96
  2  ω    -71.00 -39.00   0.50  137.60    --   20.00  54.00-180.00   64
  3  ω    -72.00  21.00   0.50  137.60    --   20.00  54.00 -30.00  186
  4  ω    -73.00 103.00   0.50  137.60    --   20.00  54.00-120.00  352
  5  ω    -71.00 -44.00   0.50  137.60    --   20.00  54.00 -60.00   54
  6  ω     31.00  60.00   0.50  137.60    --   20.00  54.00 -60.00   58
  7  ω    -67.00 -40.00   0.50  137.60    --   20.00  54.00   0.00   54
  8  ω    -74.00  34.00   0.50  137.60    --   20.00  54.00-150.00  216
  9  ω     84.00 109.00   0.50  137.60    --   20.00  54.00-150.00   50
 10  ω    -14.00  11.00   0.50  137.60    --   20.00  54.00  30.00   50
 11  ω     77.00 104.00   0.50  137.60    --   20.00  54.00  30.00   54
 12  ω    -37.00 -12.00   0.50  137.60    --   20.00  54.00  90.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087026000
_diffrn_orient_matrix_UB_12      0.1000899000
_diffrn_orient_matrix_UB_13      0.0063428000
_diffrn_orient_matrix_UB_21      -0.0267507000
_diffrn_orient_matrix_UB_22      0.0314365000
_diffrn_orient_matrix_UB_23      -0.0244526000
_diffrn_orient_matrix_UB_31      -0.0089879000
_diffrn_orient_matrix_UB_32      0.0033914000
_diffrn_orient_matrix_UB_33      0.0393782000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3956
_reflns_number_total             7298
_reflns_odcompleteness_completeness 99.00
_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 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.013
_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)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1927
_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
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C011(H01C,H01D,H01E)
;
_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
O3 O 0.23513(5) 0.4519(2) 0.27170(7) 0.0562(3) Uani 1 1 d . . . . .
O4 O 0.24839(6) 0.7697(2) 0.23433(9) 0.0714(4) Uani 1 1 d . . . . .
N5 N 0.48183(6) 1.1247(2) 0.58783(10) 0.0573(4) Uani 1 1 d . . . . .
C27 C 0.49549(6) 0.7483(2) 0.61876(9) 0.0394(4) Uani 1 1 d . . . . .
C29 C 0.54638(6) 0.7011(2) 0.69019(9) 0.0393(3) Uani 1 1 d . . . . .
C25 C 0.40750(6) 0.6310(2) 0.50248(10) 0.0438(4) Uani 1 1 d . . . . .
C28 C 0.48691(6) 0.9577(3) 0.60013(10) 0.0431(4) Uani 1 1 d . . . . .
C20 C 0.31046(6) 0.6265(3) 0.36188(10) 0.0437(4) Uani 1 1 d . . . . .
C26 C 0.45895(6) 0.6127(2) 0.57459(10) 0.0455(4) Uani 1 1 d . . . . .
H18 H 0.467796 0.483260 0.592988 0.055 Uiso 1 1 calc R U . . .
C34 C 0.64256(6) 0.6144(3) 0.82691(10) 0.0471(4) Uani 1 1 d . . . . .
C18 C 0.18966(6) 0.4111(3) 0.19950(10) 0.0469(4) Uani 1 1 d . . . . .
C32 C 0.60860(7) 0.4633(3) 0.78163(11) 0.0503(4) Uani 1 1 d . . . . .
H22 H 0.617711 0.332351 0.796926 0.060 Uiso 1 1 calc R U . . .
C31 C 0.56159(6) 0.5045(3) 0.71437(10) 0.0467(4) Uani 1 1 d . . . . .
H20 H 0.539889 0.401117 0.684937 0.056 Uiso 1 1 calc R U . . .
C19 C 0.26171(7) 0.6313(3) 0.28297(11) 0.0487(4) Uani 1 1 d . . . . .
C21 C 0.33928(7) 0.8033(3) 0.38785(11) 0.0506(4) Uani 1 1 d . . . . .
H14 H 0.326394 0.920050 0.358254 0.061 Uiso 1 1 calc R U . . .
C24 C 0.37762(7) 0.4558(3) 0.47650(11) 0.0515(4) Uani 1 1 d . . . . .
H17 H 0.390140 0.338689 0.506128 0.062 Uiso 1 1 calc R U . . .
C23 C 0.38684(7) 0.8062(3) 0.45725(11) 0.0519(4) Uani 1 1 d . . . . .
H16 H 0.405299 0.925135 0.474106 0.062 Uiso 1 1 calc R U . . .
C37 C 0.77981(6) 0.4625(3) 1.02215(11) 0.0511(4) Uani 1 1 d . . . . .
C13 C 0.10059(7) 0.2923(3) 0.06419(11) 0.0532(4) Uani 1 1 d . . . . .
C22 C 0.32957(7) 0.4533(3) 0.40724(11) 0.0525(4) Uani 1 1 d . . . . .
H15 H 0.310256 0.335487 0.391364 0.063 Uiso 1 1 calc R U . . .
C16 C 0.14881(7) 0.5469(3) 0.16204(12) 0.0560(5) Uani 1 1 d . . . . .
H12 H 0.151166 0.676744 0.182261 0.067 Uiso 1 1 calc R U . . .
C30 C 0.58093(7) 0.8508(3) 0.73470(11) 0.0543(5) Uani 1 1 d . . . . .
H19 H 0.572131 0.981826 0.719139 0.065 Uiso 1 1 calc R U . . .
C35 C 0.69092(7) 0.5672(3) 0.89793(11) 0.0532(4) Uani 1 1 d . . . . .
C17 C 0.18653(7) 0.2165(3) 0.17106(11) 0.0577(5) Uani 1 1 d . . . . .
H13 H 0.214206 0.126557 0.197045 0.069 Uiso 1 1 calc R U . . .
C36 C 0.73064(7) 0.5215(3) 0.95560(11) 0.0553(5) Uani 1 1 d . . . . .
C33 C 0.62838(7) 0.8091(3) 0.80199(12) 0.0587(5) Uani 1 1 d . . . . .
H21 H 0.650711 0.912163 0.830434 0.070 Uiso 1 1 calc R U . . .
C15 C 0.14158(8) 0.1572(3) 0.10327(12) 0.0626(5) Uani 1 1 d . . . . .
H11 H 0.138929 0.026604 0.083999 0.075 Uiso 1 1 calc R U . . .
C14 C 0.10430(7) 0.4869(3) 0.09394(12) 0.0602(5) Uani 1 1 d . . . . .
H10 H 0.076763 0.577399 0.067999 0.072 Uiso 1 1 calc R U . . .
C38 C 0.81106(7) 0.5999(3) 1.08069(12) 0.0632(5) Uani 1 1 d . . . . .
H23 H 0.799398 0.730909 1.078627 0.076 Uiso 1 1 calc R U . . .
C42 C 0.87845(7) 0.3484(4) 1.14707(11) 0.0625(6) Uani 1 1 d . . . . .
N4 N 0.01760(8) 0.1885(3) -0.06481(12) 0.0973(7) Uani 1 1 d . . . . .
C39 C 0.79806(8) 0.2666(3) 1.02754(13) 0.0655(5) Uani 1 1 d . . . . .
H24 H 0.777688 0.171959 0.989594 0.079 Uiso 1 1 calc R U . . .
C12 C 0.05422(9) 0.2321(3) -0.00798(13) 0.0678(6) Uani 1 1 d . . . . .
C40 C 0.85942(7) 0.5429(4) 1.14199(12) 0.0671(6) Uani 1 1 d . . . . .
H25 H 0.879594 0.636734 1.180606 0.080 Uiso 1 1 calc R U . . .
C41 C 0.84669(8) 0.2124(4) 1.08956(14) 0.0718(6) Uani 1 1 d . . . . .
H26 H 0.858176 0.081079 1.092446 0.086 Uiso 1 1 calc R U . . .
C43 C 0.93280(8) 0.2897(4) 1.21157(13) 0.0851(8) Uani 1 1 d . . . . .
H27 H 0.938159 0.370277 1.264261 0.102 Uiso 1 1 calc R U . . .
H28 H 0.930317 0.152726 1.228681 0.102 Uiso 1 1 calc R U . . .
C44 C 0.98249(8) 0.3131(4) 1.17423(15) 0.0845(7) Uani 1 1 d . . . . .
H30 H 0.978605 0.227325 1.124237 0.127 Uiso 1 1 calc R U . . .
H31 H 1.015717 0.279224 1.218460 0.127 Uiso 1 1 calc R U . . .
H29 H 0.984856 0.447877 1.156171 0.127 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
O3 C18 1.4067(18) . ?
O3 C19 1.370(2) . ?
O4 C19 1.199(2) . ?
N5 C28 1.147(2) . ?
C27 C29 1.493(2) . ?
C27 C28 1.450(2) . ?
C27 C26 1.350(2) . ?
C29 C31 1.407(2) . ?
C29 C30 1.393(2) . ?
C25 C26 1.479(2) . ?
C25 C24 1.402(2) . ?
C25 C23 1.408(2) . ?
C20 C19 1.494(2) . ?
C20 C21 1.399(2) . ?
C20 C22 1.389(2) . ?
C26 H18 0.9300 . ?
C34 C32 1.397(2) . ?
C34 C35 1.449(2) . ?
C34 C33 1.393(2) . ?
C18 C16 1.383(2) . ?
C18 C17 1.385(2) . ?
C32 H22 0.9300 . ?
C32 C31 1.387(2) . ?
C31 H20 0.9300 . ?
C21 H14 0.9300 . ?
C21 C23 1.386(2) . ?
C24 H17 0.9300 . ?
C24 C22 1.393(2) . ?
C23 H16 0.9300 . ?
C37 C36 1.445(2) . ?
C37 C38 1.394(3) . ?
C37 C39 1.396(3) . ?
C13 C15 1.388(3) . ?
C13 C14 1.391(3) . ?
C13 C12 1.451(2) . ?
C22 H15 0.9300 . ?
C16 H12 0.9300 . ?
C16 C14 1.386(2) . ?
C30 H19 0.9300 . ?
C30 C33 1.395(2) . ?
C35 C36 1.196(2) . ?
C17 H13 0.9300 . ?
C17 C15 1.389(2) . ?
C33 H21 0.9300 . ?
C15 H11 0.9300 . ?
C14 H10 0.9300 . ?
C38 H23 0.9300 . ?
C38 C40 1.387(2) . ?
C42 C40 1.393(3) . ?
C42 C41 1.384(3) . ?
C42 C43 1.518(2) . ?
N4 C12 1.137(2) . ?
C39 H24 0.9300 . ?
C39 C41 1.392(3) . ?
C40 H25 0.9300 . ?
C41 H26 0.9300 . ?
C43 H27 0.9700 . ?
C43 H28 0.9700 . ?
C43 C44 1.505(3) . ?
C44 H30 0.9600 . ?
C44 H31 0.9600 . ?
C44 H29 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
C19 O3 C18 122.58(13) . . ?
C28 C27 C29 114.35(14) . . ?
C26 C27 C29 124.68(15) . . ?
C26 C27 C28 120.96(14) . . ?
C31 C29 C27 121.43(14) . . ?
C30 C29 C27 121.02(15) . . ?
C30 C29 C31 117.55(14) . . ?
C24 C25 C26 116.18(14) . . ?
C24 C25 C23 117.81(14) . . ?
C23 C25 C26 125.99(15) . . ?
N5 C28 C27 177.48(18) . . ?
C21 C20 C19 117.94(15) . . ?
C22 C20 C19 122.73(15) . . ?
C22 C20 C21 119.26(14) . . ?
C27 C26 C25 132.20(15) . . ?
C27 C26 H18 113.9 . . ?
C25 C26 H18 113.9 . . ?
C32 C34 C35 120.26(16) . . ?
C33 C34 C32 118.16(15) . . ?
C33 C34 C35 121.58(16) . . ?
C16 C18 O3 124.22(17) . . ?
C16 C18 C17 121.29(16) . . ?
C17 C18 O3 114.38(15) . . ?
C34 C32 H22 119.3 . . ?
C31 C32 C34 121.41(17) . . ?
C31 C32 H22 119.3 . . ?
C29 C31 H20 119.7 . . ?
C32 C31 C29 120.70(16) . . ?
C32 C31 H20 119.7 . . ?
O3 C19 C20 110.45(14) . . ?
O4 C19 O3 124.29(15) . . ?
O4 C19 C20 125.22(16) . . ?
C20 C21 H14 119.7 . . ?
C23 C21 C20 120.69(16) . . ?
C23 C21 H14 119.7 . . ?
C25 C24 H17 119.3 . . ?
C22 C24 C25 121.41(15) . . ?
C22 C24 H17 119.3 . . ?
C25 C23 H16 119.6 . . ?
C21 C23 C25 120.73(16) . . ?
C21 C23 H16 119.6 . . ?
C38 C37 C36 121.15(19) . . ?
C38 C37 C39 118.36(16) . . ?
C39 C37 C36 120.47(17) . . ?
C15 C13 C14 119.75(16) . . ?
C15 C13 C12 120.38(19) . . ?
C14 C13 C12 119.87(17) . . ?
C20 C22 C24 120.07(16) . . ?
C20 C22 H15 120.0 . . ?
C24 C22 H15 120.0 . . ?
C18 C16 H12 120.4 . . ?
C18 C16 C14 119.14(19) . . ?
C14 C16 H12 120.4 . . ?
C29 C30 H19 119.1 . . ?
C29 C30 C33 121.70(17) . . ?
C33 C30 H19 119.1 . . ?
C36 C35 C34 177.7(2) . . ?
C18 C17 H13 120.4 . . ?
C18 C17 C15 119.22(17) . . ?
C15 C17 H13 120.4 . . ?
C35 C36 C37 177.30(19) . . ?
C34 C33 C30 120.46(16) . . ?
C34 C33 H21 119.8 . . ?
C30 C33 H21 119.8 . . ?
C13 C15 C17 120.20(19) . . ?
C13 C15 H11 119.9 . . ?
C17 C15 H11 119.9 . . ?
C13 C14 H10 119.8 . . ?
C16 C14 C13 120.39(17) . . ?
C16 C14 H10 119.8 . . ?
C37 C38 H23 119.7 . . ?
C40 C38 C37 120.6(2) . . ?
C40 C38 H23 119.7 . . ?
C40 C42 C43 121.1(2) . . ?
C41 C42 C40 117.46(17) . . ?
C41 C42 C43 121.4(2) . . ?
C37 C39 H24 119.9 . . ?
C41 C39 C37 120.16(19) . . ?
C41 C39 H24 119.9 . . ?
N4 C12 C13 178.7(3) . . ?
C38 C40 C42 121.54(19) . . ?
C38 C40 H25 119.2 . . ?
C42 C40 H25 119.2 . . ?
C42 C41 C39 121.9(2) . . ?
C42 C41 H26 119.1 . . ?
C39 C41 H26 119.1 . . ?
C42 C43 H27 109.0 . . ?
C42 C43 H28 109.0 . . ?
H27 C43 H28 107.8 . . ?
C44 C43 C42 113.07(16) . . ?
C44 C43 H27 109.0 . . ?
C44 C43 H28 109.0 . . ?
C43 C44 H30 109.5 . . ?
C43 C44 H31 109.5 . . ?
C43 C44 H29 109.5 . . ?
H30 C44 H31 109.5 . . ?
H30 C44 H29 109.5 . . ?
H31 C44 H29 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
O3 C18 C16 C14 -176.62(15) . . . . ?
O3 C18 C17 C15 176.50(15) . . . . ?
C27 C29 C31 C32 -179.16(14) . . . . ?
C27 C29 C30 C33 179.52(15) . . . . ?
C29 C27 C26 C25 -179.21(15) . . . . ?
C29 C30 C33 C34 -0.2(3) . . . . ?
C25 C24 C22 C20 0.4(3) . . . . ?
C28 C27 C29 C31 -178.02(14) . . . . ?
C28 C27 C29 C30 1.2(2) . . . . ?
C28 C27 C26 C25 1.9(3) . . . . ?
C20 C21 C23 C25 0.7(3) . . . . ?
C26 C27 C29 C31 3.1(2) . . . . ?
C26 C27 C29 C30 -177.68(16) . . . . ?
C26 C25 C24 C22 -177.74(15) . . . . ?
C26 C25 C23 C21 177.08(15) . . . . ?
C34 C32 C31 C29 -0.6(2) . . . . ?
C18 O3 C19 O4 1.6(3) . . . . ?
C18 O3 C19 C20 -176.29(13) . . . . ?
C18 C16 C14 C13 0.5(3) . . . . ?
C18 C17 C15 C13 0.5(3) . . . . ?
C32 C34 C33 C30 1.1(3) . . . . ?
C31 C29 C30 C33 -1.2(3) . . . . ?
C19 O3 C18 C16 -36.8(2) . . . . ?
C19 O3 C18 C17 147.20(16) . . . . ?
C19 C20 C21 C23 -176.10(15) . . . . ?
C19 C20 C22 C24 175.41(15) . . . . ?
C21 C20 C19 O3 -174.16(14) . . . . ?
C21 C20 C19 O4 8.0(3) . . . . ?
C21 C20 C22 C24 -1.4(3) . . . . ?
C24 C25 C26 C27 -175.75(17) . . . . ?
C24 C25 C23 C21 -1.6(3) . . . . ?
C23 C25 C26 C27 5.5(3) . . . . ?
C23 C25 C24 C22 1.1(3) . . . . ?
C37 C38 C40 C42 0.2(3) . . . . ?
C37 C39 C41 C42 -0.3(3) . . . . ?
C22 C20 C19 O3 9.0(2) . . . . ?
C22 C20 C19 O4 -168.86(18) . . . . ?
C22 C20 C21 C23 0.9(3) . . . . ?
C16 C18 C17 C15 0.3(3) . . . . ?
C30 C29 C31 C32 1.5(2) . . . . ?
C35 C34 C32 C31 178.96(14) . . . . ?
C35 C34 C33 C30 -178.59(15) . . . . ?
C17 C18 C16 C14 -0.8(3) . . . . ?
C36 C37 C38 C40 -177.43(16) . . . . ?
C36 C37 C39 C41 177.47(17) . . . . ?
C33 C34 C32 C31 -0.8(3) . . . . ?
C15 C13 C14 C16 0.3(3) . . . . ?
C14 C13 C15 C17 -0.8(3) . . . . ?
C38 C37 C39 C41 -0.7(3) . . . . ?
C39 C37 C38 C40 0.7(3) . . . . ?
C12 C13 C15 C17 178.60(17) . . . . ?
C12 C13 C14 C16 -179.11(17) . . . . ?
C40 C42 C41 C39 1.2(3) . . . . ?
C40 C42 C43 C44 -88.3(3) . . . . ?
C41 C42 C40 C38 -1.2(3) . . . . ?
C41 C42 C43 C44 90.0(3) . . . . ?
C43 C42 C40 C38 177.17(17) . . . . ?
C43 C42 C41 C39 -177.13(19) . . . . ?

_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 2.878
_oxdiff_exptl_absorpt_empirical_full_min 0.479
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       Luminescent
