# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_561
_database_code_depnum_ccdc_archive 'CCDC 1545856'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C36 H28 N4'
_chemical_formula_sum            'C36 H28 N4'
_chemical_formula_weight         516.65
_chemical_oxdiff_formula         C36H28N4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   13.7631(7)
_cell_length_b                   11.4154(9)
_cell_length_c                   34.944(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5490.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    295.9(8)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      4.0830
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.2501
_exptl_crystal_description       plate
_exptl_crystal_F_000             2182.1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 -4 0.0198
-9 0 4 0.0318
-6 -6 2 0.1173
7 -4 -3 0.0992
-5 6 3 0.1003
6 6 -2 0.1011
0 0 23 0.0097
4 -1 -20 0.0243
-5 1 -19 0.0307
1 0 -23 0.0078

_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.021
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
8.9944 0.0016 -4.0006 -0.0140 -0.2818 0.9819
-8.9944 -0.0016 4.0006 0.0140 0.2818 -0.9819
-5.9932 -5.9990 1.9981 0.0170 0.9648 -0.4256
6.9974 -3.9973 -3.0023 0.0184 0.2988 0.9123
-4.9999 5.9970 3.0026 0.0049 -0.6204 -0.7753
5.9932 5.9990 -1.9981 -0.0170 -0.9648 0.4256
-0.0069 0.0028 22.9895 0.9999 0.0004 -0.1684
4.0034 -1.0011 -19.9924 -0.7923 0.0039 0.6072
-4.9910 0.9961 -18.9896 -0.9209 0.0267 -0.4274
1.0061 -0.0026 -22.9898 -0.9821 -0.0317 0.2743

_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15633
_diffrn_reflns_theta_full        76.6178
_diffrn_reflns_theta_max         76.62
_diffrn_reflns_theta_min         2.53
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00  -9.00   1.00   12.50    --  -41.49 -77.00  30.00  100
  2  ω     37.00  83.00   1.00   12.50    --   41.49-125.00  60.00   46
  3  ω    108.00 134.00   1.00   50.00    --  112.00 -30.00 120.00   26
  4  ω     41.00 102.00   1.00   50.00    --  112.00-111.00-120.00   61
  5  ω     41.00 109.00   1.00   50.00    --  112.00 -94.00-120.00   68
  6  ω     46.00 138.00   1.00   50.00    --  112.00 -45.00  30.00   92
  7  ω    100.00 176.00   1.00   50.00    --  112.00 111.00  60.00   76
  8  ω     40.00  69.00   1.00   50.00    --  112.00 -30.00 120.00   29
;
_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      0.0177937000
_diffrn_orient_matrix_UB_12      -0.0061247000
_diffrn_orient_matrix_UB_13      0.0434978000
_diffrn_orient_matrix_UB_21      -0.0313001000
_diffrn_orient_matrix_UB_22      -0.1295542000
_diffrn_orient_matrix_UB_23      0.0000256000
_diffrn_orient_matrix_UB_31      0.1059310000
_diffrn_orient_matrix_UB_32      -0.0373190000
_diffrn_orient_matrix_UB_33      -0.0072903000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                3917
_reflns_number_total             5703
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.2224
_refine_diff_density_min         -0.2317
_refine_diff_density_rms         0.0476
_refine_ls_d_res_high            0.7924
_refine_ls_d_res_low             17.4718
_refine_ls_goodness_of_fit_ref   1.0184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.0184
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1273
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
N1 N 0.37486(9) 1.01151(12) 0.50009(3) 0.0468(3) Uani 1.000000 .
N2 N 0.33222(9) 0.88377(11) 0.36237(3) 0.0442(3) Uani 1.000000 .
N3 N 0.36347(10) 0.83426(12) 0.53546(3) 0.0468(3) Uani 1.000000 .
N4 N 0.37713(10) 1.01617(12) 0.56783(4) 0.0503(3) Uani 1.000000 .
C5 C 0.35637(11) 0.82777(13) 0.46668(4) 0.0432(3) Uani 1.000000 .
C6 C 0.36623(10) 0.89494(14) 0.50259(4) 0.0433(3) Uani 1.000000 .
C7 C 0.36829(11) 0.89917(14) 0.56721(4) 0.0457(3) Uani 1.000000 .
C8 C 0.34223(11) 0.82169(14) 0.39802(4) 0.0432(3) Uani 1.000000 .
C9 C 0.35694(10) 0.88484(13) 0.43125(4) 0.0432(3) Uani 1.000000 .
C10 C 0.38056(11) 1.06754(14) 0.53353(4) 0.0452(3) Uani 1.000000 .
C11 C 0.40292(11) 0.87097(13) 0.33355(4) 0.0446(3) Uani 1.000000 .
C12 C 0.22405(12) 0.98417(13) 0.31848(4) 0.0473(3) Uani 1.000000 .
C13 C 0.36062(11) 0.83895(15) 0.60476(4) 0.0482(3) Uani 1.000000 .
C14 C 0.23778(11) 0.91897(13) 0.35205(4) 0.0417(3) Uani 1.000000 .
C15 C 0.38930(11) 1.19721(14) 0.53276(5) 0.0478(3) Uani 1.000000 .
C16 C 0.34221(12) 0.70701(14) 0.46773(4) 0.0507(4) Uani 1.000000 .
C17 C 0.39389(13) 1.25780(17) 0.49852(5) 0.0589(4) Uani 1.000000 .
C18 C 0.32937(12) 0.70084(14) 0.39938(4) 0.0499(4) Uani 1.000000 .
C19 C 0.39194(13) 0.93350(14) 0.29931(4) 0.0496(4) Uani 1.000000 .
C20 C 0.15807(12) 0.88854(14) 0.37473(5) 0.0491(3) Uani 1.000000 .
C21 C 0.38390(15) 0.89721(19) 0.63819(5) 0.0628(5) Uani 1.000000 .
C22 C 0.32610(12) 0.72454(16) 0.60678(5) 0.0551(4) Uani 1.000000 .
C23 C 0.39110(12) 1.25937(16) 0.56698(5) 0.0566(4) Uani 1.000000 .
C24 C 0.32983(13) 0.64466(14) 0.43438(5) 0.0552(4) Uani 1.000000 .
C25 C 0.39673(15) 1.38076(17) 0.56681(7) 0.0703(5) Uani 1.000000 .
C26 C 0.48334(12) 0.79899(16) 0.33897(5) 0.0562(4) Uani 1.000000 .
C27 C 0.39974(16) 1.37912(18) 0.49862(7) 0.0727(6) Uani 1.000000 .
C28 C 0.12945(14) 1.01494(16) 0.30877(5) 0.0603(4) Uani 1.000000 .
C29 C 0.31245(14) 1.02601(15) 0.29627(4) 0.0534(4) Uani 1.000000 .
C30 C 0.06545(13) 0.92062(16) 0.36405(6) 0.0587(4) Uani 1.000000 .
C31 C 0.33714(15) 0.7308(2) 0.67512(5) 0.0732(6) Uani 1.000000 .
C32 C 0.31365(14) 0.67127(19) 0.64208(6) 0.0675(5) Uani 1.000000 .
C33 C 0.37300(17) 0.8421(2) 0.67338(5) 0.0742(6) Uani 1.000000 .
C34 C 0.40101(15) 1.43994(18) 0.53274(7) 0.0752(6) Uani 1.000000 .
C35 C 0.46117(16) 0.91535(18) 0.27083(5) 0.0682(5) Uani 1.000000 .
C36 C 0.05101(13) 0.98375(18) 0.33103(6) 0.0666(5) Uani 1.000000 .
C37 C 0.35070(16) 1.13846(15) 0.31576(6) 0.0685(5) Uani 1.000000 .
C38 C 0.55187(14) 0.78600(18) 0.31030(6) 0.0694(5) Uani 1.000000 .
C39 C 0.28752(19) 1.0557(2) 0.25456(5) 0.0849(7) Uani 1.000000 .
C40 C 0.53974(17) 0.8429(2) 0.27585(7) 0.0782(6) Uani 1.000000 .
H16 H 0.34111(12) 0.66824(14) 0.49113(4) 0.0608(4) Uiso 1.000000 R
H24 H 0.32169(13) 0.56384(14) 0.43542(5) 0.0663(5) Uiso 1.000000 R
H18 H 0.32055(12) 0.65833(14) 0.37694(4) 0.0598(4) Uiso 1.000000 R
H9 H 0.36723(10) 0.96528(13) 0.43006(4) 0.0518(4) Uiso 1.000000 R
H23 H 0.38852(12) 1.21932(16) 0.59013(5) 0.0679(5) Uiso 1.000000 R
H25 H 0.39759(15) 1.42187(17) 0.58979(7) 0.0843(6) Uiso 1.000000 R
H34 H 0.40479(15) 1.52128(18) 0.53261(7) 0.0902(7) Uiso 1.000000 R
H27 H 0.40281(16) 1.41967(18) 0.47557(7) 0.0873(7) Uiso 1.000000 R
H17 H 0.39306(13) 1.21722(17) 0.47545(5) 0.0707(5) Uiso 1.000000 R
H22 H 0.31139(12) 0.68386(16) 0.58446(5) 0.0661(5) Uiso 1.000000 R
H32 H 0.28944(14) 0.59533(19) 0.64347(6) 0.0810(6) Uiso 1.000000 R
H31 H 0.32850(15) 0.6948(2) 0.69876(5) 0.0878(7) Uiso 1.000000 R
H33 H 0.39015(17) 0.8811(2) 0.69575(5) 0.0891(7) Uiso 1.000000 R
H21 H 0.40698(15) 0.97371(19) 0.63713(5) 0.0754(5) Uiso 1.000000 R
H26 H 0.49109(12) 0.75934(16) 0.36202(5) 0.0674(5) Uiso 1.000000 R
H38 H 0.60607(14) 0.73891(18) 0.31428(6) 0.0833(6) Uiso 1.000000 R
H40 H 0.58440(17) 0.8323(2) 0.25618(7) 0.0938(7) Uiso 1.000000 R
H35 H 0.45386(16) 0.95376(18) 0.24753(5) 0.0818(6) Uiso 1.000000 R
H20 H 0.16760(12) 0.84634(14) 0.39718(5) 0.0589(4) Uiso 1.000000 R
H30 H 0.01268(13) 0.89957(16) 0.37919(6) 0.0704(5) Uiso 1.000000 R
H36 H -0.01148(13) 1.00532(18) 0.32375(6) 0.0799(6) Uiso 1.000000 R
H28 H 0.11881(14) 1.05791(16) 0.28655(5) 0.0724(5) Uiso 1.000000 R
H37a H 0.3022(5) 1.1987(5) 0.3142(4) 0.1028(8) Uiso 1.000000 GR
H37b H 0.3649(12) 1.1224(4) 0.34214(14) 0.1028(8) Uiso 1.000000 GR
H37c H 0.4088(7) 1.1641(9) 0.3031(3) 0.1028(8) Uiso 1.000000 GR
H39a H 0.2604(14) 0.9880(6) 0.24228(17) 0.1274(10) Uiso 1.000000 GR
H39b H 0.2412(11) 1.1185(12) 0.25398(6) 0.1274(10) Uiso 1.000000 GR
H39c H 0.3455(3) 1.0792(17) 0.24132(16) 0.1274(10) Uiso 1.000000 GR


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 C6 1.339(2) . ?
N1 C10 1.334(2) . ?
N2 C8 1.4398(18) . ?
N2 C11 1.4080(19) . ?
N2 C14 1.407(2) . ?
N3 C6 1.3419(19) . ?
N3 C7 1.336(2) . ?
N4 C7 1.341(2) . ?
N4 C10 1.335(2) . ?
C5 C6 1.477(2) . ?
C5 C9 1.399(2) . ?
C5 C16 1.393(2) . ?
C7 C13 1.485(2) . ?
C8 C9 1.382(2) . ?
C8 C18 1.392(2) . ?
C10 C15 1.485(2) . ?
C11 C19 1.401(2) . ?
C11 C26 1.392(2) . ?
C12 C14 1.402(2) . ?
C12 C28 1.391(2) . ?
C12 C29 1.520(2) . ?
C13 C21 1.382(2) . ?
C13 C22 1.392(2) . ?
C14 C20 1.397(2) . ?
C15 C17 1.383(2) . ?
C15 C23 1.391(2) . ?
C16 C24 1.376(2) . ?
C17 C27 1.387(3) . ?
C18 C24 1.381(2) . ?
C19 C29 1.524(2) . ?
C19 C35 1.393(2) . ?
C20 C30 1.378(2) . ?
C21 C33 1.389(3) . ?
C22 C32 1.386(2) . ?
C23 C25 1.388(2) . ?
C25 C34 1.370(3) . ?
C26 C38 1.384(2) . ?
C27 C34 1.380(3) . ?
C28 C36 1.377(3) . ?
C29 C37 1.545(2) . ?
C29 C39 1.535(2) . ?
C30 C36 1.375(3) . ?
C31 C32 1.378(3) . ?
C31 C33 1.365(3) . ?
C35 C40 1.373(3) . ?
C38 C40 1.378(3) . ?

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
C10 N1 C6 115.12(13) . . ?
C11 N2 C8 120.12(12) . . ?
C14 N2 C8 116.78(12) . . ?
C14 N2 C11 118.98(12) . . ?
C7 N3 C6 115.04(14) . . ?
C10 N4 C7 115.23(13) . . ?
C9 C5 C6 120.64(14) . . ?
C16 C5 C6 120.29(14) . . ?
C16 C5 C9 119.02(14) . . ?
N3 C6 N1 124.84(14) . . ?
C5 C6 N1 117.96(13) . . ?
C5 C6 N3 117.18(14) . . ?
N4 C7 N3 124.77(14) . . ?
C13 C7 N3 118.26(14) . . ?
C13 C7 N4 116.95(14) . . ?
C9 C8 N2 118.96(13) . . ?
C18 C8 N2 120.35(13) . . ?
C18 C8 C9 120.48(14) . . ?
C8 C9 C5 119.99(14) . . ?
N4 C10 N1 124.99(15) . . ?
C15 C10 N1 117.80(14) . . ?
C15 C10 N4 117.20(14) . . ?
C19 C11 N2 118.91(14) . . ?
C26 C11 N2 120.90(14) . . ?
C26 C11 C19 120.19(15) . . ?
C28 C12 C14 117.67(15) . . ?
C29 C12 C14 119.09(14) . . ?
C29 C12 C28 123.05(14) . . ?
C21 C13 C7 120.51(16) . . ?
C22 C13 C7 120.24(15) . . ?
C22 C13 C21 119.20(16) . . ?
C12 C14 N2 119.37(14) . . ?
C20 C14 N2 120.58(13) . . ?
C20 C14 C12 120.05(14) . . ?
C17 C15 C10 121.18(16) . . ?
C23 C15 C10 119.62(15) . . ?
C23 C15 C17 119.19(16) . . ?
C24 C16 C5 120.46(15) . . ?
C27 C17 C15 119.98(19) . . ?
C24 C18 C8 119.34(15) . . ?
C29 C19 C11 119.33(14) . . ?
C35 C19 C11 117.42(16) . . ?
C35 C19 C29 122.95(16) . . ?
C30 C20 C14 120.45(16) . . ?
C33 C21 C13 120.3(2) . . ?
C32 C22 C13 119.95(18) . . ?
C25 C23 C15 120.46(18) . . ?
C18 C24 C16 120.68(15) . . ?
C34 C25 C23 119.9(2) . . ?
C38 C26 C11 120.45(17) . . ?
C34 C27 C17 120.35(19) . . ?
C36 C28 C12 122.06(16) . . ?
C19 C29 C12 108.73(13) . . ?
C37 C29 C12 107.98(14) . . ?
C37 C29 C19 107.47(15) . . ?
C39 C29 C12 112.04(16) . . ?
C39 C29 C19 112.30(16) . . ?
C39 C29 C37 108.12(17) . . ?
C36 C30 C20 120.02(17) . . ?
C33 C31 C32 120.43(17) . . ?
C31 C32 C22 120.0(2) . . ?
C31 C33 C21 120.0(2) . . ?
C27 C34 C25 120.15(19) . . ?
C40 C35 C19 122.47(18) . . ?
C30 C36 C28 119.74(16) . . ?
C40 C38 C26 119.96(19) . . ?
C38 C40 C35 119.42(17) . . ?

_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_chemical_name_systematic        AmT
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_570
_database_code_depnum_ccdc_archive 'CCDC 1546113'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2016-11-16
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        AmmT
_chemical_formula_moiety         'C42 H32 N4'
_chemical_formula_sum            'C42 H32 N4'
_chemical_formula_weight         592.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H32N4
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      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                   17.1418(11)
_cell_length_b                   8.1149(7)
_cell_length_c                   45.495(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6328.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    294.17(10)
_cell_measurement_theta_max      72.6130
_cell_measurement_theta_min      3.2100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            32755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.17(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  -9.00   1.00   20.00    --  -41.49 -77.00-150.00  109
  2  ω    -66.00  33.00   1.00   20.00    --  -41.49  38.00-180.00   99
  3  ω      1.00  82.00   1.00   20.00    --   41.49 -99.00  60.00   81
  4  ω     29.00 109.00   1.00   50.00    --  112.00 -94.00   0.00   80
  5  ω     36.00 145.00   1.00   50.00    --  112.00 -77.00-180.00  109
  6  ω     59.00 178.00   1.00   50.00    --  112.00  15.00 -90.00  119
  7  ω     84.00 178.00   1.00   50.00    --  112.00  30.00 -30.00   94
  8  ω   -115.00 -13.00   1.00   20.00    --  -41.49 -57.00  60.00  102
  9  ω     76.00 102.00   1.00   50.00    --  112.00-111.00 -30.00   26
 10  ω    136.00 174.00   1.00   50.00    --  112.00  30.00 -60.00   38
 11  ω     36.00  64.00   1.00   50.00    --  112.00-111.00 -30.00   28
 12  ω   -115.00 -13.00   1.00   20.00    --  -41.49 -57.00 -60.00  102
;
_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      -0.0298128000
_diffrn_orient_matrix_UB_12      -0.1789104000
_diffrn_orient_matrix_UB_13      -0.0000116000
_diffrn_orient_matrix_UB_21      0.0136104000
_diffrn_orient_matrix_UB_22      -0.0096870000
_diffrn_orient_matrix_UB_23      0.0334312000
_diffrn_orient_matrix_UB_31      -0.0836647000
_diffrn_orient_matrix_UB_32      0.0626742000
_diffrn_orient_matrix_UB_33      0.0054222000
_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                2829
_reflns_number_total             6581
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      0.967
_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2467
_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:
 C006(H006), C00C(H00C), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
N001 N 0.50002(17) 0.6738(4) 0.54910(7) 0.0616(7) Uani 1 1 d . . . . .
N002 N 0.56342(17) 0.6689(3) 0.50282(7) 0.0631(7) Uani 1 1 d . . . . .
N003 N 0.44299(16) 0.8097(3) 0.50841(7) 0.0604(7) Uani 1 1 d . . . . .
N004 N 0.55268(19) 0.5276(4) 0.68383(7) 0.0727(9) Uani 1 1 d . . . . .
C005 C 0.55870(19) 0.6295(4) 0.53129(8) 0.0558(8) Uani 1 1 d . . . . .
C006 C 0.61653(19) 0.4918(4) 0.57441(8) 0.0598(9) Uani 1 1 d . . . . .
H006 H 0.5739 0.5295 0.5851 0.072 Uiso 1 1 calc R . . . .
C007 C 0.62122(19) 0.5306(4) 0.54492(8) 0.0577(8) Uani 1 1 d . . . . .
C008 C 0.44393(19) 0.7660(4) 0.53675(8) 0.0596(8) Uani 1 1 d . . . . .
C009 C 0.5037(2) 0.7587(4) 0.49225(8) 0.0602(9) Uani 1 1 d . . . . .
C00A C 0.3799(2) 0.8216(4) 0.55609(9) 0.0613(9) Uani 1 1 d . . . . .
C00B C 0.6625(2) 0.3580(4) 0.62015(9) 0.0635(9) Uani 1 1 d . . . . .
C00C C 0.6182(2) 0.4609(4) 0.63852(8) 0.0639(9) Uani 1 1 d . . . . .
H00C H 0.6000 0.5608 0.6312 0.077 Uiso 1 1 calc R . . . .
C00D C 0.5033(2) 0.8020(4) 0.46088(8) 0.0622(9) Uani 1 1 d . . . . .
C00E C 0.6729(2) 0.3988(4) 0.58868(8) 0.0605(9) Uani 1 1 d . . . . .
C00F C 0.4707(2) 0.5173(5) 0.68086(8) 0.0663(9) Uani 1 1 d . . . . .
C00G C 0.4457(2) 0.9036(5) 0.44950(9) 0.0709(10) Uani 1 1 d . . . . .
H00G H 0.4073 0.9454 0.4619 0.085 Uiso 1 1 calc R . . . .
C00H C 0.4237(2) 0.6423(5) 0.69205(9) 0.0674(10) Uani 1 1 d . . . . .
C00I C 0.6012(2) 0.4174(5) 0.66715(9) 0.0684(10) Uani 1 1 d . . . . .
C00J C 0.3793(2) 0.7823(5) 0.58541(9) 0.0686(10) Uani 1 1 d . . . . .
H00J H 0.4192 0.7177 0.5932 0.082 Uiso 1 1 calc R . . . .
C00K C 0.5858(2) 0.6339(5) 0.70438(8) 0.0690(10) Uani 1 1 d . . . . .
C00L C 0.6844(2) 0.4738(4) 0.52867(9) 0.0681(10) Uani 1 1 d . . . . .
H00L H 0.6884 0.4981 0.5087 0.082 Uiso 1 1 calc R . . . .
C00M C 0.7364(2) 0.3437(4) 0.57213(9) 0.0688(10) Uani 1 1 d . . . . .
H00M H 0.7754 0.2819 0.5811 0.083 Uiso 1 1 calc R . . . .
C00N C 0.5604(2) 0.7404(5) 0.44209(9) 0.0745(10) Uani 1 1 d . . . . .
H00N H 0.5997 0.6732 0.4495 0.089 Uiso 1 1 calc R . . . .
C00O C 0.3203(2) 0.9183(5) 0.54479(10) 0.0758(11) Uani 1 1 d . . . . .
H00O H 0.3199 0.9458 0.5249 0.091 Uiso 1 1 calc R . . . .
C00P C 0.7413(2) 0.3808(5) 0.54248(10) 0.0745(11) Uani 1 1 d . . . . .
H00P H 0.7836 0.3425 0.5317 0.089 Uiso 1 1 calc R . . . .
C00Q C 0.4448(3) 0.9434(5) 0.42002(9) 0.0765(11) Uani 1 1 d . . . . .
H00Q H 0.4061 1.0121 0.4126 0.092 Uiso 1 1 calc R . . . .
C00R C 0.6892(2) 0.2106(5) 0.63224(10) 0.0744(11) Uani 1 1 d . . . . .
H00R H 0.7189 0.1397 0.6207 0.089 Uiso 1 1 calc R . . . .
C00S C 0.4375(3) 0.3815(5) 0.66678(9) 0.0795(11) Uani 1 1 d . . . . .
H00S H 0.4694 0.2985 0.6594 0.095 Uiso 1 1 calc R . . . .
C00T C 0.5400(3) 0.7597(5) 0.71684(9) 0.0760(11) Uani 1 1 d . . . . .
C00U C 0.3201(2) 0.8378(5) 0.60360(10) 0.0797(12) Uani 1 1 d . . . . .
H00U H 0.3200 0.8098 0.6234 0.096 Uiso 1 1 calc R . . . .
C00V C 0.5013(3) 0.8809(6) 0.40165(10) 0.0827(12) Uani 1 1 d . . . . .
H00V H 0.5008 0.9076 0.3818 0.099 Uiso 1 1 calc R . . . .
C00W C 0.6273(3) 0.2696(5) 0.67845(10) 0.0818(12) Uani 1 1 d . . . . .
H00W H 0.6147 0.2389 0.6976 0.098 Uiso 1 1 calc R . . . .
C00X C 0.3433(2) 0.6258(6) 0.68878(10) 0.0808(12) Uani 1 1 d . . . . .
H00X H 0.3109 0.7074 0.6963 0.097 Uiso 1 1 calc R . . . .
C00Y C 0.2615(3) 0.9341(5) 0.59233(11) 0.0854(13) Uani 1 1 d . . . . .
H00Y H 0.2219 0.9724 0.6045 0.102 Uiso 1 1 calc R . . . .
C00Z C 0.5587(3) 0.7789(6) 0.41258(9) 0.0841(12) Uani 1 1 d . . . . .
H00Z H 0.5964 0.7360 0.4000 0.101 Uiso 1 1 calc R . . . .
C010 C 0.4599(3) 0.7964(5) 0.70432(10) 0.0836(12) Uani 1 1 d . . . . .
C011 C 0.2616(3) 0.9737(6) 0.56292(11) 0.0867(13) Uani 1 1 d . . . . .
H011 H 0.2217 1.0384 0.5552 0.104 Uiso 1 1 calc R . . . .
C012 C 0.6726(3) 0.1672(6) 0.66100(10) 0.0881(13) Uani 1 1 d . . . . .
H012 H 0.6919 0.0691 0.6686 0.106 Uiso 1 1 calc R . . . .
C013 C 0.3576(3) 0.3701(6) 0.66384(10) 0.0870(13) Uani 1 1 d . . . . .
H013 H 0.3356 0.2795 0.6545 0.104 Uiso 1 1 calc R . . . .
C014 C 0.6630(3) 0.6149(6) 0.71280(10) 0.0878(13) Uani 1 1 d . . . . .
H014 H 0.6934 0.5335 0.7041 0.105 Uiso 1 1 calc R . . . .
C015 C 0.3102(3) 0.4931(6) 0.67481(10) 0.0907(14) Uani 1 1 d . . . . .
H015 H 0.2563 0.4862 0.6728 0.109 Uiso 1 1 calc R . . . .
C016 C 0.5746(4) 0.8568(6) 0.73818(12) 0.1068(17) Uani 1 1 d . . . . .
H016 H 0.5452 0.9395 0.7470 0.128 Uiso 1 1 calc R . . . .
C017 C 0.6949(3) 0.7162(7) 0.73399(12) 0.1066(17) Uani 1 1 d . . . . .
H017 H 0.7467 0.7027 0.7395 0.128 Uiso 1 1 calc R . . . .
C018 C 0.6510(4) 0.8358(7) 0.74690(13) 0.119(2) Uani 1 1 d . . . . .
H018 H 0.6723 0.9026 0.7614 0.143 Uiso 1 1 calc R . . . .
C1 C 0.4715(4) 0.9164(6) 0.67829(15) 0.144(3) Uani 1 1 d . . . . .
H1A H 0.5050 0.8665 0.6639 0.216 Uiso 1 1 calc GR . . . .
H1B H 0.4949 1.0165 0.6853 0.216 Uiso 1 1 calc GR . . . .
H1C H 0.4219 0.9408 0.6695 0.216 Uiso 1 1 calc GR . . . .
C2 C 0.4068(4) 0.8777(9) 0.72700(16) 0.164(3) Uani 1 1 d . . . . .
H2A H 0.3543 0.8801 0.7197 0.247 Uiso 1 1 calc GR . . . .
H2B H 0.4243 0.9882 0.7306 0.247 Uiso 1 1 calc GR . . . .
H2C H 0.4085 0.8159 0.7450 0.247 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
N001 C005 1.341(4) . ?
N001 C008 1.342(4) . ?
N002 C005 1.336(4) . ?
N002 C009 1.346(4) . ?
N003 C008 1.337(4) . ?
N003 C009 1.339(4) . ?
N004 C00F 1.415(5) . ?
N004 C00I 1.438(5) . ?
N004 C00K 1.393(5) . ?
C005 C007 1.476(5) . ?
C006 H006 0.9300 . ?
C006 C007 1.380(5) . ?
C006 C00E 1.388(5) . ?
C007 C00L 1.390(5) . ?
C008 C00A 1.478(5) . ?
C009 C00D 1.470(5) . ?
C00A C00J 1.372(5) . ?
C00A C00O 1.387(5) . ?
C00B C00C 1.404(5) . ?
C00B C00E 1.480(5) . ?
C00B C00R 1.394(5) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.381(5) . ?
C00D C00G 1.387(5) . ?
C00D C00N 1.391(5) . ?
C00E C00M 1.396(5) . ?
C00F C00H 1.391(5) . ?
C00F C00S 1.396(5) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.380(5) . ?
C00H C00X 1.393(6) . ?
C00H C010 1.503(6) . ?
C00I C00W 1.379(6) . ?
C00J H00J 0.9300 . ?
C00J C00U 1.386(5) . ?
C00K C00T 1.407(5) . ?
C00K C014 1.386(6) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.385(5) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.385(5) . ?
C00N H00N 0.9300 . ?
C00N C00Z 1.379(5) . ?
C00O H00O 0.9300 . ?
C00O C011 1.376(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.377(6) . ?
C00R H00R 0.9300 . ?
C00R C012 1.384(6) . ?
C00S H00S 0.9300 . ?
C00S C013 1.380(6) . ?
C00T C010 1.517(6) . ?
C00T C016 1.384(6) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.371(6) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.378(6) . ?
C00W H00W 0.9300 . ?
C00W C012 1.387(6) . ?
C00X H00X 0.9300 . ?
C00X C015 1.373(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.376(6) . ?
C00Z H00Z 0.9300 . ?
C010 C1 1.546(6) . ?
C010 C2 1.525(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C015 1.380(6) . ?
C014 H014 0.9300 . ?
C014 C017 1.380(6) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.379(8) . ?
C017 H017 0.9300 . ?
C017 C018 1.361(7) . ?
C018 H018 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C005 N001 C008 115.7(3) . . ?
C005 N002 C009 115.5(3) . . ?
C008 N003 C009 116.0(3) . . ?
C00F N004 C00I 119.2(3) . . ?
C00K N004 C00F 120.4(3) . . ?
C00K N004 C00I 120.3(3) . . ?
N001 C005 C007 115.9(3) . . ?
N002 C005 N001 124.6(3) . . ?
N002 C005 C007 119.6(3) . . ?
C007 C006 H006 118.7 . . ?
C007 C006 C00E 122.6(3) . . ?
C00E C006 H006 118.7 . . ?
C006 C007 C005 119.4(3) . . ?
C006 C007 C00L 119.1(3) . . ?
C00L C007 C005 121.5(3) . . ?
N001 C008 C00A 117.0(3) . . ?
N003 C008 N001 124.1(3) . . ?
N003 C008 C00A 118.9(3) . . ?
N002 C009 C00D 118.6(3) . . ?
N003 C009 N002 124.2(3) . . ?
N003 C009 C00D 117.2(3) . . ?
C00J C00A C008 120.8(3) . . ?
C00J C00A C00O 119.2(4) . . ?
C00O C00A C008 120.0(4) . . ?
C00C C00B C00E 120.5(3) . . ?
C00R C00B C00C 116.9(4) . . ?
C00R C00B C00E 122.3(3) . . ?
C00B C00C H00C 119.2 . . ?
C00I C00C C00B 121.6(4) . . ?
C00I C00C H00C 119.2 . . ?
C00G C00D C009 120.5(3) . . ?
C00G C00D C00N 119.0(4) . . ?
C00N C00D C009 120.5(3) . . ?
C006 C00E C00B 119.4(3) . . ?
C006 C00E C00M 117.7(4) . . ?
C00M C00E C00B 122.9(3) . . ?
C00H C00F N004 119.8(4) . . ?
C00H C00F C00S 120.6(4) . . ?
C00S C00F N004 119.7(4) . . ?
C00D C00G H00G 119.7 . . ?
C00Q C00G C00D 120.7(4) . . ?
C00Q C00G H00G 119.7 . . ?
C00F C00H C00X 117.6(4) . . ?
C00F C00H C010 120.3(4) . . ?
C00X C00H C010 121.8(4) . . ?
C00C C00I N004 117.4(3) . . ?
C00W C00I N004 122.1(4) . . ?
C00W C00I C00C 120.4(4) . . ?
C00A C00J H00J 119.7 . . ?
C00A C00J C00U 120.7(4) . . ?
C00U C00J H00J 119.7 . . ?
N004 C00K C00T 119.5(4) . . ?
C014 C00K N004 120.4(4) . . ?
C014 C00K C00T 120.1(4) . . ?
C007 C00L H00L 120.4 . . ?
C00P C00L C007 119.2(4) . . ?
C00P C00L H00L 120.4 . . ?
C00E C00M H00M 119.9 . . ?
C00P C00M C00E 120.2(4) . . ?
C00P C00M H00M 119.9 . . ?
C00D C00N H00N 119.9 . . ?
C00Z C00N C00D 120.1(4) . . ?
C00Z C00N H00N 119.9 . . ?
C00A C00O H00O 120.0 . . ?
C011 C00O C00A 120.0(4) . . ?
C011 C00O H00O 120.0 . . ?
C00L C00P H00P 119.4 . . ?
C00M C00P C00L 121.1(4) . . ?
C00M C00P H00P 119.4 . . ?
C00G C00Q H00Q 120.1 . . ?
C00V C00Q C00G 119.7(4) . . ?
C00V C00Q H00Q 120.1 . . ?
C00B C00R H00R 119.2 . . ?
C012 C00R C00B 121.6(4) . . ?
C012 C00R H00R 119.2 . . ?
C00F C00S H00S 120.0 . . ?
C013 C00S C00F 120.1(4) . . ?
C013 C00S H00S 120.0 . . ?
C00K C00T C010 119.7(4) . . ?
C016 C00T C00K 117.2(5) . . ?
C016 C00T C010 122.7(4) . . ?
C00J C00U H00U 120.1 . . ?
C00Y C00U C00J 119.9(4) . . ?
C00Y C00U H00U 120.1 . . ?
C00Q C00V H00V 119.8 . . ?
C00Q C00V C00Z 120.3(4) . . ?
C00Z C00V H00V 119.8 . . ?
C00I C00W H00W 120.4 . . ?
C00I C00W C012 119.3(4) . . ?
C012 C00W H00W 120.4 . . ?
C00H C00X H00X 118.9 . . ?
C015 C00X C00H 122.3(4) . . ?
C015 C00X H00X 118.9 . . ?
C00U C00Y H00Y 120.1 . . ?
C00U C00Y C011 119.7(4) . . ?
C011 C00Y H00Y 120.1 . . ?
C00N C00Z H00Z 119.9 . . ?
C00V C00Z C00N 120.1(4) . . ?
C00V C00Z H00Z 119.9 . . ?
C00H C010 C00T 110.5(4) . . ?
C00H C010 C1 107.1(4) . . ?
C00H C010 C2 111.4(4) . . ?
C00T C010 C1 107.1(4) . . ?
C00T C010 C2 111.7(4) . . ?
C2 C010 C1 108.8(5) . . ?
C00O C011 C00Y 120.5(4) . . ?
C00O C011 H011 119.8 . . ?
C00Y C011 H011 119.8 . . ?
C00R C012 C00W 120.3(4) . . ?
C00R C012 H012 119.9 . . ?
C00W C012 H012 119.9 . . ?
C00S C013 H013 120.0 . . ?
C015 C013 C00S 120.1(5) . . ?
C015 C013 H013 120.0 . . ?
C00K C014 H014 119.8 . . ?
C017 C014 C00K 120.3(5) . . ?
C017 C014 H014 119.8 . . ?
C00X C015 C013 119.5(4) . . ?
C00X C015 H015 120.3 . . ?
C013 C015 H015 120.3 . . ?
C00T C016 H016 118.7 . . ?
C018 C016 C00T 122.6(5) . . ?
C018 C016 H016 118.7 . . ?
C014 C017 H017 119.8 . . ?
C018 C017 C014 120.5(5) . . ?
C018 C017 H017 119.8 . . ?
C016 C018 H018 120.4 . . ?
C017 C018 C016 119.3(5) . . ?
C017 C018 H018 120.4 . . ?
C010 C1 H1A 109.5 . . ?
C010 C1 H1B 109.5 . . ?
C010 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C010 C2 H2A 109.5 . . ?
C010 C2 H2B 109.5 . . ?
C010 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.267
_oxdiff_exptl_absorpt_empirical_full_min 0.589

_exptl_crystal_preparation       ', Luminescent'
