# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_NCD
_database_code_depnum_ccdc_archive 'CCDC 2070166'
loop_
_audit_author_name
_audit_author_address
'Dr. Sujoy Das'
;University of Lodz
Poland
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_NCD                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: They were blocked by the beam stopper
;
# end Validation Reply Form

_audit_creation_date             2021-06-24
_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        
2-(9-ethyl-9H-carbazol-3-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
_chemical_formula_moiety         'C26 H18 N2 O2'
_chemical_formula_sum            'C26 H18 N2 O2'
_chemical_formula_weight         390.42
_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 0.0033 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/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                   10.321(7)
_cell_length_b                   16.443(11)
_cell_length_c                   23.688(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.460(8)
_cell_angle_gamma                90
_cell_volume                     4020(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1610 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6407.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3902
_reflns_number_total             7072
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.147
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.044
_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)+(0.0448P)²+0.4959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1269
_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:
 C01C(H01B,H01C), C01F(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00M(H00M), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C014(H014),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01H),
 C01D(H01D), C01E(H01I), C01G(H01L), C01H(H01M), C01K(H01Q), C01L(H01R),
 C01M(H01S), C01N(H01T)
2.c Idealised Me refined as rotating group:
 C01J(H01N,H01O,H01P), C01O(H01E,H01F,H01G)
;
_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
O001 O 0.67930(17) 0.66556(11) 0.60246(7) 0.0583(5) Uani 1 1 d . . . . .
O002 O -0.05649(18) 0.56185(12) 0.20213(8) 0.0682(6) Uani 1 1 d . . . . .
N003 N 0.54958(18) 0.65419(12) 0.52363(8) 0.0396(5) Uani 1 1 d . . . . .
O004 O 0.42137(17) 0.64317(13) 0.44401(7) 0.0706(6) Uani 1 1 d . . . . .
N005 N 0.0776(2) 0.58249(12) 0.12594(9) 0.0499(6) Uani 1 1 d . . . . .
N006 N 0.9663(2) 0.60307(14) 0.37554(8) 0.0525(6) Uani 1 1 d . . . . .
N007 N 0.4717(2) 0.61010(14) 0.29014(9) 0.0532(6) Uani 1 1 d . . . . .
O008 O 0.2103(2) 0.60752(13) 0.05015(8) 0.0801(7) Uani 1 1 d . . . . .
C009 C 0.8316(2) 0.68579(15) 0.42712(9) 0.0387(6) Uani 1 1 d . . . . .
C00A C 0.6636(2) 0.63701(15) 0.48844(9) 0.0410(6) Uani 1 1 d . . . . .
C00B C 0.3283(2) 0.69485(14) 0.58860(9) 0.0365(6) Uani 1 1 d . . . . .
C00C C 0.7295(2) 0.70256(15) 0.46457(9) 0.0403(6) Uani 1 1 d . . . . .
H00C H 0.706732 0.755837 0.473148 0.048 Uiso 1 1 calc R U . . .
C00D C 0.4523(2) 0.69074(14) 0.61551(10) 0.0373(6) Uani 1 1 d . . . . .
C00E C 0.5697(2) 0.66958(14) 0.58159(10) 0.0405(6) Uani 1 1 d . . . . .
C00F C 0.3128(2) 0.67822(14) 0.52993(10) 0.0400(6) Uani 1 1 d . . . . .
C00G C 0.4174(2) 0.72936(16) 0.24439(10) 0.0441(7) Uani 1 1 d . . . . .
C00H C 0.9160(2) 0.73773(16) 0.39320(10) 0.0425(6) Uani 1 1 d . . . . .
C00I C 0.8662(2) 0.60353(15) 0.41525(10) 0.0436(6) Uani 1 1 d . . . . .
C00J C 0.3432(2) 0.66303(15) 0.21955(10) 0.0426(6) Uani 1 1 d . . . . .
C00K C 0.2172(2) 0.71632(15) 0.62166(10) 0.0442(6) Uani 1 1 d . . . . .
C00L C 0.4280(2) 0.65750(15) 0.49480(11) 0.0447(6) Uani 1 1 d . . . . .
C00M C 0.2466(2) 0.65973(16) 0.17720(10) 0.0464(7) Uani 1 1 d . . . . .
H00M H 0.222298 0.706386 0.157607 0.056 Uiso 1 1 calc R U . . .
C00N C 0.4960(2) 0.69415(18) 0.28761(11) 0.0497(7) Uani 1 1 d . . . . .
C00O C -0.0473(3) 0.57117(15) 0.15063(12) 0.0506(7) Uani 1 1 d . . . . .
C00P C 0.1882(3) 0.58517(17) 0.16526(10) 0.0484(7) Uani 1 1 d . . . . .
C00Q C 0.8019(3) 0.53854(16) 0.44126(10) 0.0518(7) Uani 1 1 d . . . . .
H00Q H 0.826660 0.485072 0.434417 0.062 Uiso 1 1 calc R U . . .
C00R C 0.9983(2) 0.68383(17) 0.36257(10) 0.0473(7) Uani 1 1 d . . . . .
C00S C 0.6999(2) 0.55613(16) 0.47771(10) 0.0498(7) Uani 1 1 d . . . . .
H00S H 0.655483 0.513847 0.495051 0.060 Uiso 1 1 calc R U . . .
C00T C 0.4246(3) 0.81438(17) 0.23450(11) 0.0539(7) Uani 1 1 d . . . . .
H00T H 0.372424 0.838535 0.207065 0.065 Uiso 1 1 calc R U . . .
C00U C 0.3795(2) 0.59077(17) 0.24891(10) 0.0459(7) Uani 1 1 d . . . . .
C00V C 0.4648(2) 0.70745(16) 0.67257(10) 0.0494(7) Uani 1 1 d . . . . .
H00V H 0.545680 0.703408 0.689926 0.059 Uiso 1 1 calc R U . . .
C00W C 0.3226(3) 0.51520(17) 0.23552(11) 0.0536(7) Uani 1 1 d . . . . .
H00W H 0.347970 0.467919 0.254099 0.064 Uiso 1 1 calc R U . . .
C00X C 0.9273(2) 0.82213(17) 0.38530(10) 0.0516(7) Uani 1 1 d . . . . .
H00X H 0.873354 0.857794 0.404508 0.062 Uiso 1 1 calc R U . . .
C00Y C -0.1441(3) 0.58833(15) 0.05314(11) 0.0531(7) Uani 1 1 d . . . . .
C00Z C -0.1608(3) 0.57175(15) 0.11152(11) 0.0511(7) Uani 1 1 d . . . . .
C010 C 0.2273(3) 0.51346(16) 0.19369(11) 0.0549(7) Uani 1 1 d . . . . .
H010 H 0.188547 0.464205 0.184216 0.066 Uiso 1 1 calc R U . . .
C011 C 0.2354(3) 0.73500(16) 0.67978(11) 0.0550(7) Uani 1 1 d . . . . .
H011 H 0.164553 0.750477 0.701265 0.066 Uiso 1 1 calc R U . . .
C012 C 0.3558(3) 0.73064(17) 0.70484(11) 0.0569(8) Uani 1 1 d . . . . .
H012 H 0.365788 0.742894 0.742958 0.068 Uiso 1 1 calc R U . . .
C013 C 0.0989(3) 0.59739(16) 0.06749(12) 0.0562(8) Uani 1 1 d . . . . .
C014 C 0.1911(3) 0.68164(16) 0.50504(11) 0.0557(7) Uani 1 1 d . . . . .
H014 H 0.181703 0.671398 0.466609 0.067 Uiso 1 1 calc R U . . .
C015 C -0.0182(3) 0.60101(15) 0.03034(11) 0.0535(7) Uani 1 1 d . . . . .
C016 C 1.0211(3) 0.85189(18) 0.34804(11) 0.0605(8) Uani 1 1 d . . . . .
H016 H 1.028838 0.907582 0.342108 0.073 Uiso 1 1 calc R U . . .
C017 C 0.0939(3) 0.71814(18) 0.59417(12) 0.0614(8) Uani 1 1 d . . . . .
H017 H 0.020863 0.731480 0.614937 0.074 Uiso 1 1 calc R U . . .
C018 C 1.0941(3) 0.7139(2) 0.32571(11) 0.0600(8) Uani 1 1 d . . . . .
H018 H 1.148787 0.678964 0.306282 0.072 Uiso 1 1 calc R U . . .
C019 C 0.5831(3) 0.7421(2) 0.32006(11) 0.0630(8) Uani 1 1 d . . . . .
H019 H 0.634850 0.719086 0.348149 0.076 Uiso 1 1 calc R U . . .
C01A C 1.1035(3) 0.7976(2) 0.31962(11) 0.0641(8) Uani 1 1 d . . . . .
H01A H 1.166494 0.818614 0.295872 0.077 Uiso 1 1 calc R U . . .
C01B C 0.5107(3) 0.86126(19) 0.26630(13) 0.0642(8) Uani 1 1 d . . . . .
H01H H 0.516753 0.916887 0.259712 0.077 Uiso 1 1 calc R U . . .
C01C C 1.0303(3) 0.52974(18) 0.35254(11) 0.0633(8) Uani 1 1 d . . . . .
H01B H 1.055194 0.539996 0.313797 0.076 Uiso 1 1 calc R U . . .
H01C H 0.969282 0.484854 0.352463 0.076 Uiso 1 1 calc R U . . .
C01D C 0.0805(3) 0.70070(19) 0.53780(12) 0.0677(9) Uani 1 1 d . . . . .
H01D H -0.001254 0.701354 0.520991 0.081 Uiso 1 1 calc R U . . .
C01E C 0.5883(3) 0.8252(2) 0.30816(13) 0.0686(9) Uani 1 1 d . . . . .
H01I H 0.645221 0.857723 0.328740 0.082 Uiso 1 1 calc R U . . .
C01F C 0.5378(3) 0.55107(18) 0.32726(11) 0.0619(8) Uani 1 1 d . . . . .
H01J H 0.476564 0.509277 0.338134 0.074 Uiso 1 1 calc R U . . .
H01K H 0.566502 0.578644 0.361336 0.074 Uiso 1 1 calc R U . . .
C01G C -0.0049(3) 0.61726(17) -0.02704(13) 0.0706(9) Uani 1 1 d . . . . .
H01L H 0.077263 0.624110 -0.042113 0.085 Uiso 1 1 calc R U . . .
C01H C -0.2846(3) 0.55933(17) 0.13313(13) 0.0685(9) Uani 1 1 d . . . . .
H01M H -0.294918 0.548564 0.171368 0.082 Uiso 1 1 calc R U . . .
C01I C -0.2557(3) 0.59220(17) 0.01687(13) 0.0678(9) Uani 1 1 d . . . . .
C01J C 0.6547(3) 0.51076(19) 0.29935(12) 0.0738(9) Uani 1 1 d . . . . .
H01N H 0.626321 0.480804 0.266738 0.111 Uiso 1 1 calc R U . . .
H01O H 0.695651 0.474388 0.325696 0.111 Uiso 1 1 calc R U . . .
H01P H 0.715385 0.551819 0.288122 0.111 Uiso 1 1 calc R U . . .
C01K C -0.3806(4) 0.5790(2) 0.04069(17) 0.0845(10) Uani 1 1 d . . . . .
H01Q H -0.453664 0.581351 0.017521 0.101 Uiso 1 1 calc R U . . .
C01L C -0.3947(3) 0.5630(2) 0.09701(17) 0.0834(10) Uani 1 1 d . . . . .
H01R H -0.476940 0.554569 0.111675 0.100 Uiso 1 1 calc R U . . .
C01M C -0.1152(4) 0.6234(2) -0.06260(14) 0.0877(11) Uani 1 1 d . . . . .
H01S H -0.105468 0.636215 -0.100577 0.105 Uiso 1 1 calc R U . . .
C01N C -0.2366(4) 0.6106(2) -0.04113(15) 0.0893(11) Uani 1 1 d . . . . .
H01T H -0.308132 0.614014 -0.065120 0.107 Uiso 1 1 calc R U . . .
C01O C 1.1488(3) 0.5062(2) 0.38652(15) 0.1051(13) Uani 1 1 d . . . . .
H01E H 1.190138 0.460406 0.369113 0.158 Uiso 1 1 calc R U . . .
H01F H 1.123614 0.492024 0.424180 0.158 Uiso 1 1 calc R U . . .
H01G H 1.208044 0.551176 0.387860 0.158 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
O001 C00E 1.232(3) . ?
O002 C00O 1.234(3) . ?
N003 C00A 1.475(3) . ?
N003 C00E 1.410(3) . ?
N003 C00L 1.425(3) . ?
O004 C00L 1.227(3) . ?
N005 C00O 1.431(3) . ?
N005 C00P 1.469(3) . ?
N005 C013 1.425(3) . ?
N006 C00I 1.403(3) . ?
N006 C00R 1.403(3) . ?
N006 C01C 1.481(3) . ?
N007 C00N 1.406(3) . ?
N007 C00U 1.395(3) . ?
N007 C01F 1.473(3) . ?
O008 C013 1.235(3) . ?
C009 C00C 1.410(3) . ?
C009 C00H 1.464(3) . ?
C009 C00I 1.427(3) . ?
C00A C00C 1.397(3) . ?
C00A C00S 1.405(3) . ?
C00B C00D 1.426(3) . ?
C00B C00F 1.424(3) . ?
C00B C00K 1.438(3) . ?
C00C H00C 0.9300 . ?
C00D C00E 1.501(3) . ?
C00D C00V 1.384(3) . ?
C00F C00L 1.496(3) . ?
C00F C014 1.384(3) . ?
C00G C00J 1.454(3) . ?
C00G C00N 1.424(3) . ?
C00G C00T 1.419(4) . ?
C00H C00R 1.430(3) . ?
C00H C00X 1.405(3) . ?
C00I C00Q 1.403(3) . ?
C00J C00M 1.410(3) . ?
C00J C00U 1.425(3) . ?
C00K C011 1.422(3) . ?
C00K C017 1.425(3) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.394(3) . ?
C00N C019 1.418(4) . ?
C00O C00Z 1.488(4) . ?
C00P C010 1.415(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.398(3) . ?
C00R C018 1.414(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C01B 1.393(4) . ?
C00U C00W 1.410(4) . ?
C00V H00V 0.9300 . ?
C00V C012 1.417(3) . ?
C00W H00W 0.9300 . ?
C00W C010 1.391(4) . ?
C00X H00X 0.9300 . ?
C00X C016 1.403(3) . ?
C00Y C00Z 1.421(4) . ?
C00Y C015 1.426(4) . ?
C00Y C01I 1.433(4) . ?
C00Z C01H 1.395(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.375(4) . ?
C012 H012 0.9300 . ?
C013 C015 1.491(4) . ?
C014 H014 0.9300 . ?
C014 C01D 1.421(4) . ?
C015 C01G 1.393(4) . ?
C016 H016 0.9300 . ?
C016 C01A 1.408(4) . ?
C017 H017 0.9300 . ?
C017 C01D 1.372(4) . ?
C018 H018 0.9300 . ?
C018 C01A 1.386(4) . ?
C019 H019 0.9300 . ?
C019 C01E 1.396(4) . ?
C01A H01A 0.9300 . ?
C01B H01H 0.9300 . ?
C01B C01E 1.401(4) . ?
C01C H01B 0.9700 . ?
C01C H01C 0.9700 . ?
C01C C01O 1.509(4) . ?
C01D H01D 0.9300 . ?
C01E H01I 0.9300 . ?
C01F H01J 0.9700 . ?
C01F H01K 0.9700 . ?
C01F C01J 1.531(3) . ?
C01G H01L 0.9300 . ?
C01G C01M 1.414(4) . ?
C01H H01M 0.9300 . ?
C01H C01L 1.419(4) . ?
C01I C01K 1.428(4) . ?
C01I C01N 1.422(4) . ?
C01J H01N 0.9600 . ?
C01J H01O 0.9600 . ?
C01J H01P 0.9600 . ?
C01K H01Q 0.9300 . ?
C01K C01L 1.369(4) . ?
C01L H01R 0.9300 . ?
C01M H01S 0.9300 . ?
C01M C01N 1.372(5) . ?
C01N H01T 0.9300 . ?
C01O H01E 0.9600 . ?
C01O H01F 0.9600 . ?
C01O H01G 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
C00E N003 C00A 118.21(19) . . ?
C00E N003 C00L 125.6(2) . . ?
C00L N003 C00A 116.10(19) . . ?
C00O N005 C00P 116.3(2) . . ?
C013 N005 C00O 124.5(2) . . ?
C013 N005 C00P 119.0(2) . . ?
C00I N006 C00R 108.54(19) . . ?
C00I N006 C01C 125.7(2) . . ?
C00R N006 C01C 125.7(2) . . ?
C00N N007 C01F 126.2(2) . . ?
C00U N007 C00N 108.4(2) . . ?
C00U N007 C01F 125.3(2) . . ?
C00C C009 C00H 133.0(2) . . ?
C00C C009 C00I 119.9(2) . . ?
C00I C009 C00H 107.1(2) . . ?
C00C C00A N003 118.3(2) . . ?
C00C C00A C00S 121.7(2) . . ?
C00S C00A N003 119.9(2) . . ?
C00D C00B C00K 119.0(2) . . ?
C00F C00B C00D 121.4(2) . . ?
C00F C00B C00K 119.6(2) . . ?
C009 C00C H00C 120.9 . . ?
C00A C00C C009 118.2(2) . . ?
C00A C00C H00C 120.9 . . ?
C00B C00D C00E 119.8(2) . . ?
C00V C00D C00B 120.2(2) . . ?
C00V C00D C00E 119.9(2) . . ?
O001 C00E N003 120.6(2) . . ?
O001 C00E C00D 122.7(2) . . ?
N003 C00E C00D 116.7(2) . . ?
C00B C00F C00L 120.2(2) . . ?
C014 C00F C00B 120.2(2) . . ?
C014 C00F C00L 119.6(2) . . ?
C00N C00G C00J 106.3(2) . . ?
C00T C00G C00J 134.4(3) . . ?
C00T C00G C00N 119.2(3) . . ?
C00R C00H C009 106.0(2) . . ?
C00X C00H C009 134.4(2) . . ?
C00X C00H C00R 119.6(2) . . ?
N006 C00I C009 108.9(2) . . ?
C00Q C00I N006 130.1(2) . . ?
C00Q C00I C009 121.0(2) . . ?
C00M C00J C00G 133.1(2) . . ?
C00M C00J C00U 119.8(2) . . ?
C00U C00J C00G 107.0(2) . . ?
C011 C00K C00B 118.7(2) . . ?
C011 C00K C017 123.3(2) . . ?
C017 C00K C00B 118.0(2) . . ?
N003 C00L C00F 116.3(2) . . ?
O004 C00L N003 120.3(2) . . ?
O004 C00L C00F 123.4(2) . . ?
C00J C00M H00M 120.6 . . ?
C00P C00M C00J 118.7(2) . . ?
C00P C00M H00M 120.6 . . ?
N007 C00N C00G 109.2(2) . . ?
N007 C00N C019 129.5(3) . . ?
C019 C00N C00G 121.3(3) . . ?
O002 C00O N005 119.8(3) . . ?
O002 C00O C00Z 123.4(3) . . ?
N005 C00O C00Z 116.8(2) . . ?
C00M C00P N005 119.2(2) . . ?
C00M C00P C010 121.0(3) . . ?
C010 C00P N005 119.6(2) . . ?
C00I C00Q H00Q 120.8 . . ?
C00S C00Q C00I 118.4(2) . . ?
C00S C00Q H00Q 120.8 . . ?
N006 C00R C00H 109.5(2) . . ?
N006 C00R C018 129.3(2) . . ?
C018 C00R C00H 121.2(3) . . ?
C00A C00S H00S 119.6 . . ?
C00Q C00S C00A 120.7(2) . . ?
C00Q C00S H00S 119.6 . . ?
C00G C00T H00T 120.3 . . ?
C01B C00T C00G 119.3(3) . . ?
C01B C00T H00T 120.3 . . ?
N007 C00U C00J 109.1(2) . . ?
N007 C00U C00W 129.7(2) . . ?
C00W C00U C00J 121.2(3) . . ?
C00D C00V H00V 119.6 . . ?
C00D C00V C012 120.8(2) . . ?
C012 C00V H00V 119.6 . . ?
C00U C00W H00W 121.0 . . ?
C010 C00W C00U 118.0(3) . . ?
C010 C00W H00W 121.0 . . ?
C00H C00X H00X 120.4 . . ?
C016 C00X C00H 119.1(2) . . ?
C016 C00X H00X 120.4 . . ?
C00Z C00Y C015 121.0(3) . . ?
C00Z C00Y C01I 119.2(3) . . ?
C015 C00Y C01I 119.8(3) . . ?
C00Y C00Z C00O 120.4(3) . . ?
C01H C00Z C00O 119.3(3) . . ?
C01H C00Z C00Y 120.3(3) . . ?
C00P C010 H010 119.4 . . ?
C00W C010 C00P 121.3(3) . . ?
C00W C010 H010 119.4 . . ?
C00K C011 H011 119.4 . . ?
C012 C011 C00K 121.3(2) . . ?
C012 C011 H011 119.4 . . ?
C00V C012 H012 120.0 . . ?
C011 C012 C00V 120.0(2) . . ?
C011 C012 H012 120.0 . . ?
N005 C013 C015 116.7(3) . . ?
O008 C013 N005 119.9(3) . . ?
O008 C013 C015 123.4(3) . . ?
C00F C014 H014 119.8 . . ?
C00F C014 C01D 120.4(2) . . ?
C01D C014 H014 119.8 . . ?
C00Y C015 C013 120.5(3) . . ?
C01G C015 C00Y 119.7(3) . . ?
C01G C015 C013 119.8(3) . . ?
C00X C016 H016 119.9 . . ?
C00X C016 C01A 120.1(3) . . ?
C01A C016 H016 119.9 . . ?
C00K C017 H017 119.2 . . ?
C01D C017 C00K 121.6(3) . . ?
C01D C017 H017 119.2 . . ?
C00R C018 H018 121.3 . . ?
C01A C018 C00R 117.5(3) . . ?
C01A C018 H018 121.3 . . ?
C00N C019 H019 121.3 . . ?
C01E C019 C00N 117.4(3) . . ?
C01E C019 H019 121.3 . . ?
C016 C01A H01A 118.8 . . ?
C018 C01A C016 122.4(3) . . ?
C018 C01A H01A 118.8 . . ?
C00T C01B H01H 119.8 . . ?
C00T C01B C01E 120.4(3) . . ?
C01E C01B H01H 119.8 . . ?
N006 C01C H01B 109.2 . . ?
N006 C01C H01C 109.2 . . ?
N006 C01C C01O 112.0(2) . . ?
H01B C01C H01C 107.9 . . ?
C01O C01C H01B 109.2 . . ?
C01O C01C H01C 109.2 . . ?
C014 C01D H01D 119.9 . . ?
C017 C01D C014 120.2(3) . . ?
C017 C01D H01D 119.9 . . ?
C019 C01E C01B 122.3(3) . . ?
C019 C01E H01I 118.8 . . ?
C01B C01E H01I 118.8 . . ?
N007 C01F H01J 109.0 . . ?
N007 C01F H01K 109.0 . . ?
N007 C01F C01J 113.0(2) . . ?
H01J C01F H01K 107.8 . . ?
C01J C01F H01J 109.0 . . ?
C01J C01F H01K 109.0 . . ?
C015 C01G H01L 119.7 . . ?
C015 C01G C01M 120.6(3) . . ?
C01M C01G H01L 119.7 . . ?
C00Z C01H H01M 119.9 . . ?
C00Z C01H C01L 120.3(3) . . ?
C01L C01H H01M 119.9 . . ?
C01K C01I C00Y 118.7(3) . . ?
C01N C01I C00Y 118.1(3) . . ?
C01N C01I C01K 123.2(3) . . ?
C01F C01J H01N 109.5 . . ?
C01F C01J H01O 109.5 . . ?
C01F C01J H01P 109.5 . . ?
H01N C01J H01O 109.5 . . ?
H01N C01J H01P 109.5 . . ?
H01O C01J H01P 109.5 . . ?
C01I C01K H01Q 119.4 . . ?
C01L C01K C01I 121.2(3) . . ?
C01L C01K H01Q 119.4 . . ?
C01H C01L H01R 119.8 . . ?
C01K C01L C01H 120.3(3) . . ?
C01K C01L H01R 119.8 . . ?
C01G C01M H01S 120.0 . . ?
C01N C01M C01G 120.1(3) . . ?
C01N C01M H01S 120.0 . . ?
C01I C01N H01T 119.2 . . ?
C01M C01N C01I 121.7(3) . . ?
C01M C01N H01T 119.2 . . ?
C01C C01O H01E 109.5 . . ?
C01C C01O H01F 109.5 . . ?
C01C C01O H01G 109.5 . . ?
H01E C01O H01F 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01F C01O H01G 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
O002 C00O C00Z C00Y 175.7(2) . . . . ?
O002 C00O C00Z C01H -1.6(4) . . . . ?
N003 C00A C00C C009 -174.7(2) . . . . ?
N003 C00A C00S C00Q 175.5(2) . . . . ?
N005 C00O C00Z C00Y -4.1(4) . . . . ?
N005 C00O C00Z C01H 178.7(2) . . . . ?
N005 C00P C010 C00W -173.2(2) . . . . ?
N005 C013 C015 C00Y -1.2(4) . . . . ?
N005 C013 C015 C01G 178.5(2) . . . . ?
N006 C00I C00Q C00S -176.8(2) . . . . ?
N006 C00R C018 C01A 178.5(3) . . . . ?
N007 C00N C019 C01E 179.5(2) . . . . ?
N007 C00U C00W C010 176.9(2) . . . . ?
O008 C013 C015 C00Y 179.7(3) . . . . ?
O008 C013 C015 C01G -0.6(4) . . . . ?
C009 C00H C00R N006 1.1(3) . . . . ?
C009 C00H C00R C018 -179.2(2) . . . . ?
C009 C00H C00X C016 -179.4(3) . . . . ?
C009 C00I C00Q C00S 2.2(4) . . . . ?
C00A N003 C00E O001 -2.8(3) . . . . ?
C00A N003 C00E C00D 177.2(2) . . . . ?
C00A N003 C00L O004 3.0(3) . . . . ?
C00A N003 C00L C00F -177.6(2) . . . . ?
C00B C00D C00E O001 179.6(2) . . . . ?
C00B C00D C00E N003 -0.4(3) . . . . ?
C00B C00D C00V C012 -1.5(4) . . . . ?
C00B C00F C00L N003 1.2(3) . . . . ?
C00B C00F C00L O004 -179.4(2) . . . . ?
C00B C00F C014 C01D -0.8(4) . . . . ?
C00B C00K C011 C012 -1.8(4) . . . . ?
C00B C00K C017 C01D -0.5(4) . . . . ?
C00C C009 C00H C00R -178.3(2) . . . . ?
C00C C009 C00H C00X 0.2(5) . . . . ?
C00C C009 C00I N006 177.8(2) . . . . ?
C00C C009 C00I C00Q -1.4(4) . . . . ?
C00C C00A C00S C00Q -1.7(4) . . . . ?
C00D C00B C00F C00L -1.2(3) . . . . ?
C00D C00B C00F C014 179.2(2) . . . . ?
C00D C00B C00K C011 1.8(3) . . . . ?
C00D C00B C00K C017 -178.5(2) . . . . ?
C00D C00V C012 C011 1.4(4) . . . . ?
C00E N003 C00A C00C -87.2(3) . . . . ?
C00E N003 C00A C00S 95.5(3) . . . . ?
C00E N003 C00L O004 179.8(2) . . . . ?
C00E N003 C00L C00F -0.8(3) . . . . ?
C00E C00D C00V C012 177.5(2) . . . . ?
C00F C00B C00D C00E 0.8(3) . . . . ?
C00F C00B C00D C00V 179.8(2) . . . . ?
C00F C00B C00K C011 -178.2(2) . . . . ?
C00F C00B C00K C017 1.5(3) . . . . ?
C00F C014 C01D C017 1.8(4) . . . . ?
C00G C00J C00M C00P -176.2(2) . . . . ?
C00G C00J C00U N007 0.0(3) . . . . ?
C00G C00J C00U C00W 178.8(2) . . . . ?
C00G C00N C019 C01E 0.3(4) . . . . ?
C00G C00T C01B C01E -0.8(4) . . . . ?
C00H C009 C00C C00A 176.8(2) . . . . ?
C00H C009 C00I N006 -0.5(3) . . . . ?
C00H C009 C00I C00Q -179.7(2) . . . . ?
C00H C00R C018 C01A -1.2(4) . . . . ?
C00H C00X C016 C01A -0.8(4) . . . . ?
C00I N006 C00R C00H -1.4(3) . . . . ?
C00I N006 C00R C018 178.9(3) . . . . ?
C00I N006 C01C C01O -91.8(3) . . . . ?
C00I C009 C00C C00A -1.0(3) . . . . ?
C00I C009 C00H C00R -0.3(3) . . . . ?
C00I C009 C00H C00X 178.2(3) . . . . ?
C00I C00Q C00S C00A -0.7(4) . . . . ?
C00J C00G C00N N007 -0.5(3) . . . . ?
C00J C00G C00N C019 178.8(2) . . . . ?
C00J C00G C00T C01B -178.7(2) . . . . ?
C00J C00M C00P N005 173.1(2) . . . . ?
C00J C00M C00P C010 -1.9(4) . . . . ?
C00J C00U C00W C010 -1.6(4) . . . . ?
C00K C00B C00D C00E -179.1(2) . . . . ?
C00K C00B C00D C00V -0.2(3) . . . . ?
C00K C00B C00F C00L 178.7(2) . . . . ?
C00K C00B C00F C014 -0.9(3) . . . . ?
C00K C011 C012 C00V 0.2(4) . . . . ?
C00K C017 C01D C014 -1.2(5) . . . . ?
C00L N003 C00A C00C 89.9(3) . . . . ?
C00L N003 C00A C00S -87.4(3) . . . . ?
C00L N003 C00E O001 -179.6(2) . . . . ?
C00L N003 C00E C00D 0.4(3) . . . . ?
C00L C00F C014 C01D 179.6(2) . . . . ?
C00M C00J C00U N007 -177.3(2) . . . . ?
C00M C00J C00U C00W 1.5(3) . . . . ?
C00M C00P C010 C00W 1.8(4) . . . . ?
C00N N007 C00U C00J -0.3(3) . . . . ?
C00N N007 C00U C00W -178.9(2) . . . . ?
C00N N007 C01F C01J -92.7(3) . . . . ?
C00N C00G C00J C00M 177.1(2) . . . . ?
C00N C00G C00J C00U 0.3(2) . . . . ?
C00N C00G C00T C01B 1.6(3) . . . . ?
C00N C019 C01E C01B 0.4(4) . . . . ?
C00O N005 C00P C00M -105.2(3) . . . . ?
C00O N005 C00P C010 69.9(3) . . . . ?
C00O N005 C013 O008 179.0(2) . . . . ?
C00O N005 C013 C015 -0.1(4) . . . . ?
C00O C00Z C01H C01L 177.3(3) . . . . ?
C00P N005 C00O O002 -2.2(3) . . . . ?
C00P N005 C00O C00Z 177.5(2) . . . . ?
C00P N005 C013 O008 4.3(4) . . . . ?
C00P N005 C013 C015 -174.9(2) . . . . ?
C00R N006 C00I C009 1.2(3) . . . . ?
C00R N006 C00I C00Q -179.7(3) . . . . ?
C00R N006 C01C C01O 86.1(3) . . . . ?
C00R C00H C00X C016 -1.0(4) . . . . ?
C00R C018 C01A C016 -0.7(4) . . . . ?
C00S C00A C00C C009 2.5(4) . . . . ?
C00T C00G C00J C00M -2.7(4) . . . . ?
C00T C00G C00J C00U -179.5(2) . . . . ?
C00T C00G C00N N007 179.4(2) . . . . ?
C00T C00G C00N C019 -1.3(3) . . . . ?
C00T C01B C01E C019 -0.2(4) . . . . ?
C00U N007 C00N C00G 0.5(3) . . . . ?
C00U N007 C00N C019 -178.8(2) . . . . ?
C00U N007 C01F C01J 83.0(3) . . . . ?
C00U C00J C00M C00P 0.3(3) . . . . ?
C00U C00W C010 C00P 0.0(4) . . . . ?
C00V C00D C00E O001 0.6(4) . . . . ?
C00V C00D C00E N003 -179.3(2) . . . . ?
C00X C00H C00R N006 -177.7(2) . . . . ?
C00X C00H C00R C018 2.0(4) . . . . ?
C00X C016 C01A C018 1.7(4) . . . . ?
C00Y C00Z C01H C01L 0.1(4) . . . . ?
C00Y C015 C01G C01M 1.7(4) . . . . ?
C00Y C01I C01K C01L 0.1(5) . . . . ?
C00Y C01I C01N C01M 0.8(5) . . . . ?
C00Z C00Y C015 C013 -0.2(4) . . . . ?
C00Z C00Y C015 C01G -179.9(2) . . . . ?
C00Z C00Y C01I C01K -0.1(4) . . . . ?
C00Z C00Y C01I C01N 178.7(3) . . . . ?
C00Z C01H C01L C01K -0.2(5) . . . . ?
C011 C00K C017 C01D 179.2(3) . . . . ?
C013 N005 C00O O002 -177.1(2) . . . . ?
C013 N005 C00O C00Z 2.7(4) . . . . ?
C013 N005 C00P C00M 70.0(3) . . . . ?
C013 N005 C00P C010 -114.9(3) . . . . ?
C013 C015 C01G C01M -178.0(3) . . . . ?
C014 C00F C00L N003 -179.2(2) . . . . ?
C014 C00F C00L O004 0.2(4) . . . . ?
C015 C00Y C00Z C00O 2.9(4) . . . . ?
C015 C00Y C00Z C01H -179.9(2) . . . . ?
C015 C00Y C01I C01K 179.8(3) . . . . ?
C015 C00Y C01I C01N -1.4(4) . . . . ?
C015 C01G C01M C01N -2.3(5) . . . . ?
C017 C00K C011 C012 178.5(3) . . . . ?
C01C N006 C00I C009 179.4(2) . . . . ?
C01C N006 C00I C00Q -1.5(4) . . . . ?
C01C N006 C00R C00H -179.6(2) . . . . ?
C01C N006 C00R C018 0.7(4) . . . . ?
C01F N007 C00N C00G 176.8(2) . . . . ?
C01F N007 C00N C019 -2.4(4) . . . . ?
C01F N007 C00U C00J -176.7(2) . . . . ?
C01F N007 C00U C00W 4.7(4) . . . . ?
C01G C01M C01N C01I 1.0(5) . . . . ?
C01I C00Y C00Z C00O -177.2(2) . . . . ?
C01I C00Y C00Z C01H 0.1(4) . . . . ?
C01I C00Y C015 C013 179.9(2) . . . . ?
C01I C00Y C015 C01G 0.1(4) . . . . ?
C01I C01K C01L C01H 0.1(5) . . . . ?
C01K C01I C01N C01M 179.6(3) . . . . ?
C01N C01I C01K C01L -178.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
