# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cu_200727c_a
_audit_block_doi                 10.5517/ccdc.csd.cc26mkdt
_database_code_depnum_ccdc_archive 'CCDC 2044586'
loop_
_audit_author_name
_audit_author_address
Tribenzoazocine
;tongji university
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 N'
_chemical_formula_weight         271.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.9144(8)
_cell_length_b                   7.7719(4)
_cell_length_c                   22.6944(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.6600(10)
_cell_angle_gamma                90
_cell_volume                     2842.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      78.78

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   0.6810
_exptl_transmission_factor_max   0.7542
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.558
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21990
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.088
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5677
_reflns_number_gt                5639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.990

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+1.6409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2509 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5677
_refine_ls_number_parameters     381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.47232(11) 0.3137(3) 0.21887(8) 0.0183(4) Uani 1 1 d . . . . .
H1 H 0.484895 0.372703 0.259759 0.027 Uiso 1 1 d R U . . .
N2 N 0.48728(11) 0.7152(2) 0.28991(8) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.467137 0.661707 0.246219 0.029 Uiso 1 1 d R U . . .
C1 C 0.40209(12) 0.3260(3) 0.16794(9) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.34474(13) 0.4548(3) 0.17091(10) 0.0182(4) Uani 1 1 d . . . . .
H2A H 0.356652 0.524760 0.206866 0.022 Uiso 1 1 calc R U . . .
C3 C 0.27198(13) 0.4837(3) 0.12386(10) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.234918 0.571796 0.127691 0.024 Uiso 1 1 calc R U . . .
C4 C 0.25343(13) 0.3825(3) 0.07072(10) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.204900 0.403468 0.037104 0.024 Uiso 1 1 calc R U . . .
C5 C 0.30729(12) 0.2508(3) 0.06800(9) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.293731 0.180135 0.032153 0.022 Uiso 1 1 calc R U . . .
C6 C 0.38124(12) 0.2160(3) 0.11570(9) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.42546(13) 0.0559(3) 0.10646(9) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.38112(13) -0.0988(3) 0.09847(9) 0.0180(4) Uani 1 1 d . . . . .
H8 H 0.328229 -0.100452 0.104987 0.022 Uiso 1 1 calc R U . . .
C9 C 0.41209(13) -0.2502(3) 0.08128(9) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.380628 -0.353371 0.076219 0.023 Uiso 1 1 calc R U . . .
C10 C 0.48925(13) -0.2495(3) 0.07158(9) 0.0190(4) Uani 1 1 d . . . . .
H10 H 0.510815 -0.351651 0.059285 0.023 Uiso 1 1 calc R U . . .
C11 C 0.53457(13) -0.0973(3) 0.08011(9) 0.0175(4) Uani 1 1 d . . . . .
H11 H 0.587350 -0.097063 0.073419 0.021 Uiso 1 1 calc R U . . .
C12 C 0.50493(12) 0.0548(3) 0.09817(9) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.55955(12) 0.2099(3) 0.11013(9) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.59223(12) 0.2693(3) 0.06394(10) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.575992 0.215937 0.024424 0.022 Uiso 1 1 calc R U . . .
C15 C 0.64812(13) 0.4056(3) 0.07541(10) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.668964 0.446942 0.043615 0.024 Uiso 1 1 calc R U . . .
C16 C 0.67328(13) 0.4809(3) 0.13363(11) 0.0218(4) Uani 1 1 d . . . . .
H16 H 0.711902 0.573223 0.141906 0.026 Uiso 1 1 calc R U . . .
C17 C 0.64200(13) 0.4213(3) 0.17965(10) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.660317 0.472451 0.219513 0.024 Uiso 1 1 calc R U . . .
C18 C 0.58420(12) 0.2877(3) 0.16875(9) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.54887(13) 0.2237(3) 0.21943(9) 0.0169(4) Uani 1 1 d . . . . .
H19 H 0.535011 0.099045 0.211451 0.020 Uiso 1 1 calc R U . . .
C20 C 0.60958(13) 0.2390(3) 0.28462(10) 0.0211(4) Uani 1 1 d . . . . .
H20A H 0.662369 0.184716 0.285878 0.032 Uiso 1 1 calc R U . . .
H20B H 0.586346 0.181255 0.314035 0.032 Uiso 1 1 calc R U . . .
H20C H 0.618949 0.360745 0.295752 0.032 Uiso 1 1 calc R U . . .
C21 C 0.57016(12) 0.7526(3) 0.29325(9) 0.0165(4) Uani 1 1 d . . . . .
C22 C 0.58393(13) 0.7927(3) 0.23699(9) 0.0183(4) Uani 1 1 d . . . . .
H22 H 0.537711 0.799464 0.200668 0.022 Uiso 1 1 calc R U . . .
C23 C 0.66231(13) 0.8227(3) 0.23248(9) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.669419 0.852061 0.193765 0.023 Uiso 1 1 calc R U . . .
C24 C 0.73077(13) 0.8098(3) 0.28493(10) 0.0195(4) Uani 1 1 d . . . . .
H24 H 0.785143 0.829207 0.282501 0.023 Uiso 1 1 calc R U . . .
C25 C 0.71835(13) 0.7680(3) 0.34084(10) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.765334 0.757872 0.376504 0.022 Uiso 1 1 calc R U . . .
C26 C 0.63906(13) 0.7399(3) 0.34696(9) 0.0169(4) Uani 1 1 d . . . . .
C27 C 0.63769(13) 0.6895(3) 0.41030(9) 0.0171(4) Uani 1 1 d . . . . .
C28 C 0.68590(13) 0.5466(3) 0.43753(10) 0.0194(4) Uani 1 1 d . . . . .
H28 H 0.710878 0.478201 0.413354 0.023 Uiso 1 1 calc R U . . .
C29 C 0.69788(13) 0.5030(3) 0.49899(10) 0.0229(5) Uani 1 1 d . . . . .
H29 H 0.730498 0.405618 0.516499 0.028 Uiso 1 1 calc R U . . .
C30 C 0.66182(14) 0.6030(3) 0.53473(10) 0.0238(5) Uani 1 1 d . . . . .
H30 H 0.670304 0.575182 0.576960 0.029 Uiso 1 1 calc R U . . .
C31 C 0.61329(13) 0.7439(3) 0.50838(10) 0.0221(4) Uani 1 1 d . . . . .
H31 H 0.588210 0.810720 0.532909 0.027 Uiso 1 1 calc R U . . .
C32 C 0.60053(12) 0.7896(3) 0.44647(9) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.55032(13) 0.9450(3) 0.42123(9) 0.0182(4) Uani 1 1 d . . . . .
C34 C 0.57147(14) 1.1042(3) 0.45085(10) 0.0213(4) Uani 1 1 d . . . . .
H34 H 0.618494 1.112185 0.486568 0.026 Uiso 1 1 calc R U . . .
C35 C 0.52466(14) 1.2502(3) 0.42872(11) 0.0226(4) Uani 1 1 d . . . . .
H35 H 0.539552 1.357172 0.449376 0.027 Uiso 1 1 calc R U . . .
C36 C 0.45604(14) 1.2399(3) 0.37637(11) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.424426 1.339956 0.360662 0.028 Uiso 1 1 calc R U . . .
C37 C 0.43379(13) 1.0817(3) 0.34699(10) 0.0214(4) Uani 1 1 d . . . . .
H37 H 0.386771 1.074924 0.311218 0.026 Uiso 1 1 calc R U . . .
C38 C 0.47933(13) 0.9337(3) 0.36920(9) 0.0172(4) Uani 1 1 d . . . . .
C39 C 0.45193(13) 0.7585(3) 0.34000(9) 0.0181(4) Uani 1 1 d . . . . .
H39 H 0.471238 0.669539 0.373084 0.022 Uiso 1 1 calc R U . . .
C40 C 0.35756(13) 0.7428(3) 0.31345(10) 0.0213(4) Uani 1 1 d . . . . .
H40A H 0.338027 0.813652 0.276113 0.032 Uiso 1 1 calc R U . . .
H40B H 0.331630 0.782440 0.344220 0.032 Uiso 1 1 calc R U . . .
H40C H 0.342593 0.622355 0.303036 0.032 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
N1 C1 1.387(3) . ?
N1 C19 1.469(3) . ?
N1 H1 0.9983 . ?
N2 C21 1.411(3) . ?
N2 C39 1.475(3) . ?
N2 H2 1.0329 . ?
C1 C2 1.410(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.413(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.493(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.531(3) . ?
C19 C20 1.528(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.497(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.410(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.488(3) . ?
C33 C34 1.401(3) . ?
C33 C38 1.408(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.524(3) . ?
C39 C40 1.530(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C1 N1 C19 124.75(17) . . ?
C1 N1 H1 129.1 . . ?
C19 N1 H1 105.8 . . ?
C21 N2 C39 122.68(17) . . ?
C21 N2 H2 99.6 . . ?
C39 N2 H2 137.6 . . ?
N1 C1 C2 115.90(18) . . ?
N1 C1 C6 126.09(19) . . ?
C2 C1 C6 117.92(18) . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.53(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 123.36(19) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 117.69(19) . . ?
C5 C6 C7 114.56(18) . . ?
C1 C6 C7 127.57(18) . . ?
C8 C7 C12 118.13(19) . . ?
C8 C7 C6 117.44(18) . . ?
C12 C7 C6 124.01(19) . . ?
C9 C8 C7 122.03(19) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 122.03(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.10(19) . . ?
C11 C12 C13 118.73(18) . . ?
C7 C12 C13 122.15(19) . . ?
C14 C13 C18 119.64(19) . . ?
C14 C13 C12 119.50(18) . . ?
C18 C13 C12 120.64(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.62(19) . . ?
C17 C18 C19 121.37(19) . . ?
C13 C18 C19 120.00(19) . . ?
N1 C19 C20 107.63(16) . . ?
N1 C19 C18 112.49(17) . . ?
C20 C19 C18 113.65(17) . . ?
N1 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C18 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 115.73(18) . . ?
C22 C21 C26 118.73(18) . . ?
N2 C21 C26 125.35(18) . . ?
C23 C22 C21 122.30(19) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 119.58(19) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.86(19) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 122.72(19) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 117.78(18) . . ?
C25 C26 C27 115.37(18) . . ?
C21 C26 C27 126.76(18) . . ?
C28 C27 C32 118.83(19) . . ?
C28 C27 C26 116.95(19) . . ?
C32 C27 C26 123.64(19) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.9(2) . . ?
C31 C32 C33 119.22(19) . . ?
C27 C32 C33 121.84(18) . . ?
C34 C33 C38 119.08(19) . . ?
C34 C33 C32 119.94(18) . . ?
C38 C33 C32 120.93(19) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 121.1(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 119.32(19) . . ?
C37 C38 C39 121.29(18) . . ?
C33 C38 C39 119.34(18) . . ?
N2 C39 C38 113.48(17) . . ?
N2 C39 C40 107.26(16) . . ?
C38 C39 C40 112.69(18) . . ?
N2 C39 H39 107.7 . . ?
C38 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_mo_200903a_a
_audit_block_doi                 10.5517/ccdc.csd.cc26mkfv
_database_code_depnum_ccdc_archive 'CCDC 2044587'
loop_
_audit_author_name
_audit_author_address
Tribenzoazocine
;tongji university
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Br2 N'
_chemical_formula_sum            'C20 H15 Br2 N'
_chemical_formula_weight         429.15
_chemical_absolute_configuration ad
_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'
Br Br -0.2901 2.4595 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.4284(6)
_cell_length_b                   11.4357(9)
_cell_length_c                   17.5925(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1695.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    101.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    4.779
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.6892.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_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       -22
_diffrn_reflns_number            20492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.680
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_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         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3647
_reflns_number_total             3890
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.004
_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)+(0.0219P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C19(H19)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Br1 Br 0.07668(4) 0.48672(3) 0.16472(2) 0.02600(9) Uani 1 1 d . . . . .
Br2 Br 0.18572(5) 0.32462(3) 0.46256(2) 0.03862(11) Uani 1 1 d . . . . .
N1 N 0.1798(3) 0.7226(2) 0.23127(14) 0.0178(5) Uani 1 1 d . . . . .
H1 H 0.149404 0.700383 0.185647 0.021 Uiso 1 1 d R U . . .
C1 C 0.1857(3) 0.6345(2) 0.28561(16) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.1419(3) 0.5192(3) 0.26632(16) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.1388(3) 0.4273(3) 0.31684(19) 0.0232(7) Uani 1 1 d . . . . .
H3 H 0.106766 0.351296 0.301296 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1840(4) 0.4494(3) 0.39087(18) 0.0227(7) Uani 1 1 d . . . . .
C5 C 0.2262(4) 0.5608(3) 0.41369(17) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.255721 0.573922 0.465109 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2265(3) 0.6541(2) 0.36288(16) 0.0155(6) Uani 1 1 d . . . . .
C7 C 0.2654(3) 0.7716(3) 0.39572(16) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.1611(4) 0.8218(3) 0.44750(15) 0.0198(6) Uani 1 1 d . . . . .
H8 H 0.063071 0.784169 0.458142 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1976(4) 0.9260(3) 0.48388(16) 0.0240(7) Uani 1 1 d . . . . .
H9 H 0.123787 0.960380 0.518011 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3430(4) 0.9801(3) 0.47022(16) 0.0244(7) Uani 1 1 d . . . . .
H10 H 0.369457 1.050816 0.495537 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4494(4) 0.9296(3) 0.41908(16) 0.0214(7) Uani 1 1 d . . . . .
H11 H 0.549045 0.966056 0.410283 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4121(4) 0.8268(3) 0.38078(14) 0.0162(5) Uani 1 1 d . . . . .
C13 C 0.5189(3) 0.7740(2) 0.32328(16) 0.0168(6) Uani 1 1 d . . . . .
C14 C 0.6669(3) 0.7283(3) 0.34348(18) 0.0212(6) Uani 1 1 d . . . . .
H14 H 0.705896 0.739248 0.393643 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7568(4) 0.6675(3) 0.2913(2) 0.0251(7) Uani 1 1 d . . . . .
H15 H 0.856433 0.635785 0.305798 0.030 Uiso 1 1 calc R U . . .
C16 C 0.7020(4) 0.6525(3) 0.21760(19) 0.0241(7) Uani 1 1 d . . . . .
H16 H 0.762744 0.609129 0.181942 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5574(4) 0.7014(2) 0.19609(17) 0.0197(6) Uani 1 1 d . . . . .
H17 H 0.521047 0.692592 0.145289 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4662(3) 0.7626(2) 0.24790(17) 0.0162(6) Uani 1 1 d . . . . .
C19 C 0.3049(3) 0.8137(2) 0.22680(15) 0.0164(6) Uani 1 1 d . . . . .
H19 H 0.278634 0.876273 0.264442 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2999(4) 0.8676(3) 0.14753(16) 0.0237(7) Uani 1 1 d . . . . .
H20A H 0.321422 0.806978 0.109503 0.036 Uiso 1 1 calc R U . . .
H20B H 0.380486 0.929101 0.143745 0.036 Uiso 1 1 calc R U . . .
H20C H 0.194741 0.901262 0.138404 0.036 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
Br1 C2 1.907(3) . ?
Br2 C4 1.905(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.390(4) . ?
N1 C19 1.484(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.499(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C13 1.483(4) . ?
C13 C14 1.398(4) . ?
C13 C18 1.405(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 C19 1.525(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.525(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 N1 H1 115.3 . . ?
C1 N1 C19 121.3(2) . . ?
C19 N1 H1 111.2 . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C6 123.6(3) . . ?
C2 C1 C6 116.2(3) . . ?
C1 C2 Br1 118.9(2) . . ?
C3 C2 Br1 116.8(2) . . ?
C3 C2 C1 124.3(3) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(3) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 Br2 119.3(2) . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 Br2 119.7(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 124.3(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 116.1(2) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C12 119.4(3) . . ?
C12 C7 C6 121.4(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C13 118.4(3) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C13 122.5(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 C18 119.2(3) . . ?
C18 C13 C12 119.3(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 118.5(3) . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 C19 121.9(3) . . ?
N1 C19 C18 110.6(2) . . ?
N1 C19 H19 108.1 . . ?
N1 C19 C20 108.2(2) . . ?
C18 C19 H19 108.1 . . ?
C18 C19 C20 113.7(2) . . ?
C20 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Br1 C2 C3 C4 -179.3(2) . . . . ?
Br2 C4 C5 C6 179.9(2) . . . . ?
N1 C1 C2 Br1 0.5(4) . . . . ?
N1 C1 C2 C3 -177.7(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
N1 C1 C6 C7 1.1(4) . . . . ?
C1 N1 C19 C18 34.4(3) . . . . ?
C1 N1 C19 C20 159.6(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C7 C8 111.6(3) . . . . ?
C1 C6 C7 C12 -74.5(4) . . . . ?
C2 C1 C6 C5 2.0(4) . . . . ?
C2 C1 C6 C7 -175.7(2) . . . . ?
C2 C3 C4 Br2 -178.8(2) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C5 C6 C7 C8 -66.1(4) . . . . ?
C5 C6 C7 C12 107.8(3) . . . . ?
C6 C1 C2 Br1 177.38(19) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C7 C8 C9 174.9(3) . . . . ?
C6 C7 C12 C11 -173.1(3) . . . . ?
C6 C7 C12 C13 8.3(4) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C7 C12 C13 C14 -115.1(3) . . . . ?
C7 C12 C13 C18 60.7(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C7 C12 C13 -177.8(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 -1.6(4) . . . . ?
C10 C11 C12 C13 176.9(3) . . . . ?
C11 C12 C13 C14 66.4(4) . . . . ?
C11 C12 C13 C18 -117.9(3) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C12 C13 C14 C15 172.4(3) . . . . ?
C12 C13 C18 C17 -172.5(3) . . . . ?
C12 C13 C18 C19 4.5(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C13 C18 C19 N1 -95.0(3) . . . . ?
C13 C18 C19 C20 143.0(3) . . . . ?
C14 C13 C18 C17 3.3(4) . . . . ?
C14 C13 C18 C19 -179.6(2) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C16 C17 C18 C19 -177.9(3) . . . . ?
C17 C18 C19 N1 81.9(3) . . . . ?
C17 C18 C19 C20 -40.0(4) . . . . ?
C18 C13 C14 C15 -3.3(4) . . . . ?
C19 N1 C1 C2 -140.2(3) . . . . ?
C19 N1 C1 C6 43.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
