# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_l2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2082878'
loop_
_audit_author_name
_audit_author_address
'Xinhua Ouyang'
;Fujian Agriculture and Forestry University
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H34 N4 O'
_chemical_formula_weight         754.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.674(5)
_cell_length_b                   23.048(10)
_cell_length_c                   17.005(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.185(5)
_cell_angle_gamma                90
_cell_volume                     4182(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2940
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24731
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9528
_reflns_number_gt                4101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9528
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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
O1 O 0.61927(18) 0.75813(10) 0.39071(12) 0.0822(6) Uani 1 1 d . . . . .
N1 N 1.4350(2) 0.58899(9) 0.80096(12) 0.0531(6) Uani 1 1 d . . . . .
N2 N 1.5197(2) 0.62257(10) 0.69006(12) 0.0580(6) Uani 1 1 d . . . . .
N3 N -0.16050(19) 0.91721(9) 0.81140(12) 0.0532(6) Uani 1 1 d . . . . .
N4 N -0.2571(2) 0.89222(10) 0.69734(13) 0.0631(6) Uani 1 1 d . . . . .
C1 C -0.3457(3) 0.90990(12) 0.75107(17) 0.0618(7) Uani 1 1 d . . . . .
C2 C -0.4749(3) 0.91273(15) 0.7434(2) 0.0816(10) Uani 1 1 d . . . . .
H2 H -0.515188 0.901618 0.696737 0.098 Uiso 1 1 calc R U . . .
C3 C -0.5425(3) 0.93222(16) 0.8058(2) 0.0883(10) Uani 1 1 d . . . . .
H3 H -0.629462 0.933540 0.801848 0.106 Uiso 1 1 calc R U . . .
C4 C -0.4821(3) 0.95006(15) 0.8751(2) 0.0848(10) Uani 1 1 d . . . . .
H4 H -0.529884 0.964704 0.915621 0.102 Uiso 1 1 calc R U . . .
C5 C -0.3541(3) 0.94675(13) 0.88552(18) 0.0701(8) Uani 1 1 d . . . . .
H5 H -0.314516 0.957843 0.932389 0.084 Uiso 1 1 calc R U . . .
C6 C -0.2870(2) 0.92587(12) 0.82207(16) 0.0568(7) Uani 1 1 d . . . . .
C7 C -0.0612(2) 0.92878(11) 0.86735(15) 0.0493(6) Uani 1 1 d . . . . .
C8 C -0.0517(3) 0.89607(13) 0.93526(15) 0.0606(7) Uani 1 1 d . . . . .
H8 H -0.111019 0.867687 0.945593 0.073 Uiso 1 1 calc R U . . .
C9 C 0.0466(3) 0.90580(14) 0.98772(16) 0.0693(8) Uani 1 1 d . . . . .
H9 H 0.052095 0.884684 1.034273 0.083 Uiso 1 1 calc R U . . .
C10 C 0.1354(3) 0.94616(15) 0.97152(19) 0.0744(9) Uani 1 1 d . . . . .
H10 H 0.202717 0.951745 1.006325 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1262(3) 0.97848(14) 0.9044(2) 0.0781(9) Uani 1 1 d . . . . .
H11 H 0.186954 1.006201 0.893960 0.094 Uiso 1 1 calc R U . . .
C12 C 0.0271(3) 0.97026(12) 0.85192(18) 0.0646(8) Uani 1 1 d . . . . .
H12 H 0.020420 0.992666 0.806541 0.078 Uiso 1 1 calc R U . . .
C13 C -0.1485(2) 0.89684(11) 0.73520(15) 0.0531(7) Uani 1 1 d . . . . .
C14 C -0.0287(2) 0.88097(11) 0.70116(14) 0.0521(7) Uani 1 1 d . . . . .
C15 C 0.0646(3) 0.85064(12) 0.74273(15) 0.0594(7) Uani 1 1 d . . . . .
H15 H 0.053756 0.841782 0.795498 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1724(3) 0.83381(12) 0.70625(15) 0.0593(7) Uani 1 1 d . . . . .
H16 H 0.233496 0.813954 0.735267 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1930(2) 0.84548(11) 0.62740(15) 0.0514(7) Uani 1 1 d . . . . .
C18 C 0.0988(2) 0.87598(13) 0.58673(16) 0.0636(8) Uani 1 1 d . . . . .
H18 H 0.109269 0.884768 0.533893 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0084(3) 0.89319(12) 0.62280(15) 0.0620(8) Uani 1 1 d . . . . .
H19 H -0.068943 0.913565 0.594003 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3068(2) 0.82508(11) 0.58712(15) 0.0530(7) Uani 1 1 d . . . . .
C21 C 0.3739(2) 0.77753(12) 0.61527(16) 0.0587(7) Uani 1 1 d . . . . .
H21 H 0.347695 0.758737 0.660452 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4782(2) 0.75772(12) 0.57762(16) 0.0590(7) Uani 1 1 d . . . . .
H22 H 0.523644 0.726938 0.599140 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5171(2) 0.78281(12) 0.50807(15) 0.0535(7) Uani 1 1 d . . . . .
C24 C 0.4502(2) 0.83000(13) 0.47903(16) 0.0637(8) Uani 1 1 d . . . . .
H24 H 0.474402 0.847596 0.432520 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3484(3) 0.85108(13) 0.51839(16) 0.0646(8) Uani 1 1 d . . . . .
H25 H 0.306322 0.883459 0.498646 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6230(2) 0.75914(12) 0.46293(16) 0.0570(7) Uani 1 1 d . . . . .
C27 C 0.7345(2) 0.73600(12) 0.50713(15) 0.0528(7) Uani 1 1 d . . . . .
C28 C 0.7757(2) 0.75965(12) 0.57839(16) 0.0584(7) Uani 1 1 d . . . . .
H28 H 0.730503 0.789595 0.601036 0.070 Uiso 1 1 calc R U . . .
C29 C 0.8834(2) 0.73905(12) 0.61606(16) 0.0587(7) Uani 1 1 d . . . . .
H29 H 0.910487 0.756143 0.662948 0.070 Uiso 1 1 calc R U . . .
C30 C 0.9512(2) 0.69357(11) 0.58515(14) 0.0505(6) Uani 1 1 d . . . . .
C31 C 0.9079(2) 0.66967(12) 0.51426(16) 0.0629(8) Uani 1 1 d . . . . .
H31 H 0.950996 0.638647 0.492654 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8028(2) 0.69088(13) 0.47538(16) 0.0610(8) Uani 1 1 d . . . . .
H32 H 0.777502 0.674753 0.427489 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0680(2) 0.67263(11) 0.62476(15) 0.0511(6) Uani 1 1 d . . . . .
C34 C 1.0876(3) 0.67597(12) 0.70537(16) 0.0613(7) Uani 1 1 d . . . . .
H34 H 1.024706 0.691188 0.736299 0.074 Uiso 1 1 calc R U . . .
C35 C 1.1974(3) 0.65744(12) 0.74111(16) 0.0621(8) Uani 1 1 d . . . . .
H35 H 1.207473 0.660495 0.795404 0.074 Uiso 1 1 calc R U . . .
C36 C 1.2933(2) 0.63420(11) 0.69681(14) 0.0508(7) Uani 1 1 d . . . . .
C37 C 1.2740(2) 0.63080(12) 0.61581(15) 0.0603(7) Uani 1 1 d . . . . .
H37 H 1.336934 0.615810 0.584685 0.072 Uiso 1 1 calc R U . . .
C38 C 1.1640(2) 0.64915(12) 0.58097(15) 0.0608(8) Uani 1 1 d . . . . .
H38 H 1.153431 0.645784 0.526740 0.073 Uiso 1 1 calc R U . . .
C39 C 1.4159(2) 0.61590(11) 0.72896(14) 0.0505(6) Uani 1 1 d . . . . .
C40 C 1.5623(2) 0.57764(11) 0.80723(16) 0.0537(7) Uani 1 1 d . . . . .
C41 C 1.6352(3) 0.54956(12) 0.86507(17) 0.0656(8) Uani 1 1 d . . . . .
H41 H 1.600854 0.534954 0.910828 0.079 Uiso 1 1 calc R U . . .
C42 C 1.7609(3) 0.54495(14) 0.8499(2) 0.0786(9) Uani 1 1 d . . . . .
H42 H 1.812575 0.526336 0.886622 0.094 Uiso 1 1 calc R U . . .
C43 C 1.8140(3) 0.56671(15) 0.7825(2) 0.0819(10) Uani 1 1 d . . . . .
H43 H 1.899904 0.563171 0.775692 0.098 Uiso 1 1 calc R U . . .
C44 C 1.7417(3) 0.59346(13) 0.72538(18) 0.0718(8) Uani 1 1 d . . . . .
H44 H 1.777151 0.607642 0.679715 0.086 Uiso 1 1 calc R U . . .
C45 C 1.6139(2) 0.59869(11) 0.73803(16) 0.0553(7) Uani 1 1 d . . . . .
C46 C 1.3424(2) 0.57235(12) 0.85617(15) 0.0532(7) Uani 1 1 d . . . . .
C47 C 1.3315(3) 0.60116(13) 0.92613(16) 0.0651(8) Uani 1 1 d . . . . .
H47 H 1.386673 0.631121 0.938834 0.078 Uiso 1 1 calc R U . . .
C48 C 1.2389(3) 0.58595(16) 0.97804(17) 0.0776(9) Uani 1 1 d . . . . .
H48 H 1.231521 0.605711 1.025406 0.093 Uiso 1 1 calc R U . . .
C49 C 1.1588(3) 0.54196(16) 0.9594(2) 0.0844(10) Uani 1 1 d . . . . .
H49 H 1.096129 0.531831 0.994012 0.101 Uiso 1 1 calc R U . . .
C50 C 1.1697(4) 0.51279(17) 0.8907(2) 0.1067(13) Uani 1 1 d . . . . .
H50 H 1.114043 0.482924 0.878367 0.128 Uiso 1 1 calc R U . . .
C51 C 1.2637(3) 0.52720(14) 0.83825(19) 0.0859(10) Uani 1 1 d . . . . .
H51 H 1.272614 0.506423 0.791828 0.103 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
O1 C26 1.228(3) . ?
N1 C39 1.384(3) . ?
N1 C40 1.385(3) . ?
N1 C46 1.430(3) . ?
N2 C39 1.311(3) . ?
N2 C45 1.395(3) . ?
N3 C6 1.380(3) . ?
N3 C13 1.387(3) . ?
N3 C7 1.434(3) . ?
N4 C13 1.319(3) . ?
N4 C1 1.390(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C7 C12 1.372(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.461(3) . ?
C14 C19 1.384(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.374(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 C20 1.483(3) . ?
C18 C19 1.368(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.389(3) . ?
C20 C25 1.394(4) . ?
C21 C22 1.374(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 C26 1.484(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.493(4) . ?
C27 C32 1.385(4) . ?
C27 C28 1.392(4) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(4) . ?
C30 C33 1.485(3) . ?
C31 C32 1.380(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.384(4) . ?
C33 C38 1.389(3) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(3) . ?
C36 C39 1.469(3) . ?
C37 C38 1.371(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C40 C45 1.397(4) . ?
C40 C41 1.400(4) . ?
C41 C42 1.376(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C46 C51 1.368(4) . ?
C46 C47 1.370(4) . ?
C47 C48 1.384(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.360(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.355(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.396(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?

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
C39 N1 C40 106.2(2) . . ?
C39 N1 C46 127.6(2) . . ?
C40 N1 C46 126.1(2) . . ?
C39 N2 C45 105.4(2) . . ?
C6 N3 C13 106.3(2) . . ?
C6 N3 C7 126.7(2) . . ?
C13 N3 C7 127.0(2) . . ?
C13 N4 C1 105.0(2) . . ?
C2 C1 N4 129.9(3) . . ?
C2 C1 C6 119.8(3) . . ?
N4 C1 C6 110.2(2) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
N3 C6 C5 132.2(3) . . ?
N3 C6 C1 105.7(2) . . ?
C5 C6 C1 122.1(3) . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 N3 120.3(2) . . ?
C8 C7 N3 119.6(2) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N4 C13 N3 112.7(2) . . ?
N4 C13 C14 123.7(2) . . ?
N3 C13 C14 123.6(2) . . ?
C19 C14 C15 117.7(2) . . ?
C19 C14 C13 119.1(2) . . ?
C15 C14 C13 123.1(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 116.6(2) . . ?
C16 C17 C20 122.1(2) . . ?
C18 C17 C20 121.2(2) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C25 117.2(2) . . ?
C21 C20 C17 120.8(2) . . ?
C25 C20 C17 121.9(2) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C26 119.8(2) . . ?
C22 C23 C26 122.1(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
O1 C26 C23 121.0(2) . . ?
O1 C26 C27 120.4(2) . . ?
C23 C26 C27 118.6(2) . . ?
C32 C27 C28 118.3(2) . . ?
C32 C27 C26 119.5(2) . . ?
C28 C27 C26 122.2(2) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 117.4(2) . . ?
C29 C30 C33 121.0(2) . . ?
C31 C30 C33 121.6(2) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C38 117.0(2) . . ?
C34 C33 C30 122.6(2) . . ?
C38 C33 C30 120.3(2) . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 117.5(2) . . ?
C37 C36 C39 117.7(2) . . ?
C35 C36 C39 124.7(2) . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C33 121.6(2) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
N2 C39 N1 112.9(2) . . ?
N2 C39 C36 122.3(2) . . ?
N1 C39 C36 124.9(2) . . ?
N1 C40 C45 105.8(2) . . ?
N1 C40 C41 132.2(3) . . ?
C45 C40 C41 122.0(3) . . ?
C42 C41 C40 115.7(3) . . ?
C42 C41 H41 122.2 . . ?
C40 C41 H41 122.2 . . ?
C41 C42 C43 123.1(3) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 117.9(3) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C45 N2 129.9(3) . . ?
C44 C45 C40 120.4(3) . . ?
N2 C45 C40 109.7(2) . . ?
C51 C46 C47 120.0(3) . . ?
C51 C46 N1 119.2(3) . . ?
C47 C46 N1 120.9(2) . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 119.0(3) . . ?
C46 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?

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
C13 N4 C1 C2 -178.7(3) . . . . ?
C13 N4 C1 C6 0.6(3) . . . . ?
N4 C1 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 C3 1.1(5) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C13 N3 C6 C5 -178.5(3) . . . . ?
C7 N3 C6 C5 -0.3(5) . . . . ?
C13 N3 C6 C1 0.2(3) . . . . ?
C7 N3 C6 C1 178.4(2) . . . . ?
C4 C5 C6 N3 179.5(3) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 N3 178.8(3) . . . . ?
N4 C1 C6 N3 -0.5(3) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
N4 C1 C6 C5 178.3(2) . . . . ?
C6 N3 C7 C12 -115.8(3) . . . . ?
C13 N3 C7 C12 62.1(4) . . . . ?
C6 N3 C7 C8 67.2(3) . . . . ?
C13 N3 C7 C8 -114.9(3) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
N3 C7 C8 C9 177.6(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
N3 C7 C12 C11 -176.3(2) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C1 N4 C13 N3 -0.5(3) . . . . ?
C1 N4 C13 C14 178.2(2) . . . . ?
C6 N3 C13 N4 0.2(3) . . . . ?
C7 N3 C13 N4 -178.0(2) . . . . ?
C6 N3 C13 C14 -178.5(2) . . . . ?
C7 N3 C13 C14 3.3(4) . . . . ?
N4 C13 C14 C19 38.4(4) . . . . ?
N3 C13 C14 C19 -143.0(3) . . . . ?
N4 C13 C14 C15 -137.6(3) . . . . ?
N3 C13 C14 C15 41.0(4) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C16 176.0(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C15 C16 C17 C20 -177.3(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C20 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
C15 C14 C19 C18 0.4(4) . . . . ?
C13 C14 C19 C18 -175.8(3) . . . . ?
C16 C17 C20 C21 23.5(4) . . . . ?
C18 C17 C20 C21 -154.4(3) . . . . ?
C16 C17 C20 C25 -158.9(3) . . . . ?
C18 C17 C20 C25 23.3(4) . . . . ?
C25 C20 C21 C22 1.2(4) . . . . ?
C17 C20 C21 C22 178.9(2) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
C21 C22 C23 C26 -174.9(2) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C26 C23 C24 C25 177.3(3) . . . . ?
C23 C24 C25 C20 -1.8(4) . . . . ?
C21 C20 C25 C24 1.2(4) . . . . ?
C17 C20 C25 C24 -176.5(3) . . . . ?
C24 C23 C26 O1 -35.9(4) . . . . ?
C22 C23 C26 O1 141.3(3) . . . . ?
C24 C23 C26 C27 144.6(3) . . . . ?
C22 C23 C26 C27 -38.2(4) . . . . ?
O1 C26 C27 C32 -30.6(4) . . . . ?
C23 C26 C27 C32 148.9(3) . . . . ?
O1 C26 C27 C28 147.0(3) . . . . ?
C23 C26 C27 C28 -33.5(4) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
C26 C27 C28 C29 -176.7(2) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C28 C29 C30 C33 178.6(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C33 C30 C31 C32 -176.8(2) . . . . ?
C30 C31 C32 C27 -1.8(4) . . . . ?
C28 C27 C32 C31 0.8(4) . . . . ?
C26 C27 C32 C31 178.5(2) . . . . ?
C29 C30 C33 C34 29.9(4) . . . . ?
C31 C30 C33 C34 -152.3(3) . . . . ?
C29 C30 C33 C38 -149.3(3) . . . . ?
C31 C30 C33 C38 28.5(4) . . . . ?
C38 C33 C34 C35 0.5(4) . . . . ?
C30 C33 C34 C35 -178.7(3) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C34 C35 C36 C39 176.9(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C39 C36 C37 C38 -177.5(3) . . . . ?
C36 C37 C38 C33 0.9(4) . . . . ?
C34 C33 C38 C37 -0.9(4) . . . . ?
C30 C33 C38 C37 178.4(3) . . . . ?
C45 N2 C39 N1 0.3(3) . . . . ?
C45 N2 C39 C36 -178.2(2) . . . . ?
C40 N1 C39 N2 -0.3(3) . . . . ?
C46 N1 C39 N2 -176.5(2) . . . . ?
C40 N1 C39 C36 178.2(2) . . . . ?
C46 N1 C39 C36 2.0(4) . . . . ?
C37 C36 C39 N2 32.4(4) . . . . ?
C35 C36 C39 N2 -144.1(3) . . . . ?
C37 C36 C39 N1 -145.9(3) . . . . ?
C35 C36 C39 N1 37.5(4) . . . . ?
C39 N1 C40 C45 0.2(3) . . . . ?
C46 N1 C40 C45 176.4(2) . . . . ?
C39 N1 C40 C41 -177.3(3) . . . . ?
C46 N1 C40 C41 -1.1(5) . . . . ?
N1 C40 C41 C42 178.2(3) . . . . ?
C45 C40 C41 C42 1.0(4) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C41 C42 C43 C44 -1.4(5) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 N2 -178.7(3) . . . . ?
C43 C44 C45 C40 0.6(4) . . . . ?
C39 N2 C45 C44 179.2(3) . . . . ?
C39 N2 C45 C40 -0.2(3) . . . . ?
N1 C40 C45 C44 -179.4(2) . . . . ?
C41 C40 C45 C44 -1.6(4) . . . . ?
N1 C40 C45 N2 0.0(3) . . . . ?
C41 C40 C45 N2 177.8(2) . . . . ?
C39 N1 C46 C51 70.4(4) . . . . ?
C40 N1 C46 C51 -105.1(3) . . . . ?
C39 N1 C46 C47 -109.3(3) . . . . ?
C40 N1 C46 C47 75.3(4) . . . . ?
C51 C46 C47 C48 -1.8(4) . . . . ?
N1 C46 C47 C48 177.9(3) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
C47 C46 C51 C50 2.6(5) . . . . ?
N1 C46 C51 C50 -177.1(3) . . . . ?
C49 C50 C51 C46 -1.9(6) . . . . ?

_refine_diff_density_max         0.153
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_L1_0m
_database_code_depnum_ccdc_archive 'CCDC 2082881'
loop_
_audit_author_name
_audit_author_address
'Xinhua Ouyang'
;Fujian Agriculture and Forestry University
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H35 N3 O'
_chemical_formula_weight         693.81

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.8097(19)
_cell_length_b                   9.863(2)
_cell_length_c                   19.713(4)
_cell_angle_alpha                88.450(3)
_cell_angle_beta                 78.608(3)
_cell_angle_gamma                80.356(3)
_cell_volume                     1843.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1285
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11630
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8271
_reflns_number_gt                3854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8271
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_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
O1 O 0.8225(3) 0.8637(2) 0.50571(10) 0.1196(9) Uani 1 1 d . . . . .
N1 N 0.85202(18) 0.67150(18) 1.08676(9) 0.0460(5) Uani 1 1 d . . . . .
N2 N 0.5701(2) 0.0134(2) 0.26614(9) 0.0582(6) Uani 1 1 d . . . . .
N3 N 1.03365(18) 0.78369(18) 1.04884(10) 0.0513(5) Uani 1 1 d . . . . .
C1 C 0.4885(3) 0.5010(3) 1.09327(13) 0.0711(8) Uani 1 1 d . . . . .
H1 H 0.407751 0.462510 1.094479 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6059(3) 0.4226(3) 1.10935(12) 0.0677(7) Uani 1 1 d . . . . .
H2 H 0.604862 0.331020 1.121617 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7258(3) 0.4785(2) 1.10750(12) 0.0582(7) Uani 1 1 d . . . . .
H3 H 0.805855 0.425448 1.118811 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7263(2) 0.6137(2) 1.08877(10) 0.0441(5) Uani 1 1 d . . . . .
C5 C 0.6083(2) 0.6933(2) 1.07311(11) 0.0545(6) Uani 1 1 d . . . . .
H5 H 0.608912 0.785072 1.061097 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4887(3) 0.6358(3) 1.07537(13) 0.0695(8) Uani 1 1 d . . . . .
H6 H 0.408054 0.688887 1.064695 0.083 Uiso 1 1 calc R U . . .
C7 C 0.9070(2) 0.6947(2) 1.14446(12) 0.0486(6) Uani 1 1 d . . . . .
C8 C 0.8663(3) 0.6638(3) 1.21358(13) 0.0637(7) Uani 1 1 d . . . . .
H8 H 0.790781 0.617782 1.229276 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9442(3) 0.7052(3) 1.25790(14) 0.0811(9) Uani 1 1 d . . . . .
H9 H 0.919943 0.687958 1.304984 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0583(3) 0.7723(3) 1.23381(16) 0.0825(9) Uani 1 1 d . . . . .
H10 H 1.108787 0.798119 1.265215 0.099 Uiso 1 1 calc R U . . .
C11 C 1.0984(3) 0.8013(3) 1.16519(14) 0.0645(7) Uani 1 1 d . . . . .
H11 H 1.175633 0.844936 1.149605 0.077 Uiso 1 1 calc R U . . .
C12 C 1.0196(2) 0.7632(2) 1.11936(12) 0.0495(6) Uani 1 1 d . . . . .
C13 C 0.9325(2) 0.7282(2) 1.03115(11) 0.0447(5) Uani 1 1 d . . . . .
C14 C 0.9122(2) 0.7244(2) 0.95952(11) 0.0439(5) Uani 1 1 d . . . . .
C15 C 0.9369(2) 0.8356(2) 0.91687(11) 0.0510(6) Uani 1 1 d . . . . .
H15 H 0.959802 0.912840 0.935145 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9283(2) 0.8338(2) 0.84830(12) 0.0529(6) Uani 1 1 d . . . . .
H16 H 0.945986 0.909652 0.821004 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8935(2) 0.7205(2) 0.81857(11) 0.0458(6) Uani 1 1 d . . . . .
C18 C 0.8691(2) 0.6093(2) 0.86144(11) 0.0480(6) Uani 1 1 d . . . . .
H18 H 0.846352 0.532020 0.843151 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8777(2) 0.6107(2) 0.93041(11) 0.0465(6) Uani 1 1 d . . . . .
H19 H 0.860270 0.534885 0.957788 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8784(2) 0.7224(2) 0.74509(11) 0.0479(6) Uani 1 1 d . . . . .
C21 C 0.9526(3) 0.8016(2) 0.69615(12) 0.0613(7) Uani 1 1 d . . . . .
H21 H 1.017886 0.849156 0.708995 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9312(3) 0.8106(3) 0.62940(12) 0.0670(7) Uani 1 1 d . . . . .
H22 H 0.979932 0.866291 0.598091 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8378(3) 0.7378(2) 0.60786(12) 0.0600(7) Uani 1 1 d . . . . .
C24 C 0.7651(3) 0.6582(2) 0.65606(12) 0.0603(7) Uani 1 1 d . . . . .
H24 H 0.702417 0.608065 0.642692 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7838(2) 0.6516(2) 0.72350(12) 0.0555(6) Uani 1 1 d . . . . .
H25 H 0.732085 0.598662 0.755130 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8104(3) 0.7562(3) 0.53637(13) 0.0781(9) Uani 1 1 d . . . . .
C27 C 0.7672(3) 0.6423(3) 0.50170(12) 0.0628(7) Uani 1 1 d . . . . .
C28 C 0.6787(3) 0.6718(3) 0.45469(14) 0.0834(9) Uani 1 1 d . . . . .
H28 H 0.642002 0.762816 0.446942 0.100 Uiso 1 1 calc R U . . .
C29 C 0.6444(3) 0.5679(3) 0.41922(13) 0.0789(9) Uani 1 1 d . . . . .
H29 H 0.582203 0.590185 0.389067 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7000(3) 0.4315(3) 0.42728(12) 0.0574(7) Uani 1 1 d . . . . .
C31 C 0.7877(2) 0.4019(3) 0.47494(11) 0.0586(7) Uani 1 1 d . . . . .
H31 H 0.826123 0.311066 0.481940 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8188(3) 0.5059(3) 0.51215(11) 0.0602(7) Uani 1 1 d . . . . .
H32 H 0.875477 0.483463 0.544800 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6683(2) 0.3213(3) 0.38603(12) 0.0570(7) Uani 1 1 d . . . . .
C34 C 0.6364(3) 0.3473(2) 0.32101(12) 0.0616(7) Uani 1 1 d . . . . .
H34 H 0.636452 0.435457 0.302983 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6047(3) 0.2473(3) 0.28221(12) 0.0610(7) Uani 1 1 d . . . . .
H35 H 0.582900 0.269727 0.239048 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6046(3) 0.1150(3) 0.30579(12) 0.0564(6) Uani 1 1 d . . . . .
C37 C 0.6435(3) 0.0849(3) 0.36925(13) 0.0744(8) Uani 1 1 d . . . . .
H37 H 0.649830 -0.004853 0.385623 0.089 Uiso 1 1 calc R U . . .
C38 C 0.6729(3) 0.1864(3) 0.40833(13) 0.0727(8) Uani 1 1 d . . . . .
H38 H 0.696654 0.163523 0.451081 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5814(3) 0.0352(2) 0.19321(11) 0.0474(6) Uani 1 1 d . . . . .
C40 C 0.7119(3) 0.0292(2) 0.15076(12) 0.0543(6) Uani 1 1 d . . . . .
H40 H 0.793034 0.009715 0.169338 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7225(3) 0.0522(2) 0.08055(12) 0.0606(7) Uani 1 1 d . . . . .
H41 H 0.810607 0.048576 0.051960 0.073 Uiso 1 1 calc R U . . .
C42 C 0.6028(3) 0.0803(2) 0.05311(12) 0.0584(7) Uani 1 1 d . . . . .
H42 H 0.609877 0.095198 0.005844 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4727(3) 0.0866(2) 0.09533(13) 0.0600(7) Uani 1 1 d . . . . .
H43 H 0.391669 0.105799 0.076620 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4617(2) 0.0644(2) 0.16513(12) 0.0544(6) Uani 1 1 d . . . . .
H44 H 0.373282 0.069175 0.193572 0.065 Uiso 1 1 calc R U . . .
C45 C 0.4860(3) -0.0836(2) 0.29588(12) 0.0528(6) Uani 1 1 d . . . . .
C46 C 0.4918(3) -0.2044(2) 0.26047(13) 0.0628(7) Uani 1 1 d . . . . .
H46 H 0.555359 -0.222662 0.218766 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4056(3) -0.2975(3) 0.28581(16) 0.0769(9) Uani 1 1 d . . . . .
H47 H 0.410458 -0.377545 0.260940 0.092 Uiso 1 1 calc R U . . .
C48 C 0.3129(4) -0.2737(3) 0.34717(17) 0.0877(10) Uani 1 1 d . . . . .
H48 H 0.254916 -0.337260 0.364530 0.105 Uiso 1 1 calc R U . . .
C49 C 0.3062(3) -0.1546(3) 0.38308(14) 0.0831(9) Uani 1 1 d . . . . .
H49 H 0.242841 -0.137527 0.424918 0.100 Uiso 1 1 calc R U . . .
C50 C 0.3922(3) -0.0601(3) 0.35785(13) 0.0682(7) Uani 1 1 d . . . . .
H50 H 0.386788 0.019847 0.382852 0.082 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
O1 C26 1.218(3) . ?
N1 C13 1.382(2) . ?
N1 C7 1.391(2) . ?
N1 C4 1.436(2) . ?
N2 C45 1.408(3) . ?
N2 C36 1.411(3) . ?
N2 C39 1.433(3) . ?
N3 C13 1.318(2) . ?
N3 C12 1.382(3) . ?
C1 C2 1.363(3) . ?
C1 C6 1.367(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.467(3) . ?
C14 C15 1.388(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.372(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 C20 1.484(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.385(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.371(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(3) . ?
C23 C26 1.487(3) . ?
C24 C25 1.376(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.492(3) . ?
C27 C32 1.381(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(3) . ?
C30 C33 1.483(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.386(3) . ?
C33 C38 1.386(3) . ?
C34 C35 1.376(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(3) . ?
C37 C38 1.381(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.377(3) . ?
C39 C44 1.379(3) . ?
C40 C41 1.383(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.372(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.376(3) . ?
C45 C46 1.384(3) . ?
C46 C47 1.370(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.373(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.379(3) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

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
C13 N1 C7 106.39(17) . . ?
C13 N1 C4 128.50(17) . . ?
C7 N1 C4 124.75(18) . . ?
C45 N2 C36 122.42(19) . . ?
C45 N2 C39 116.48(17) . . ?
C36 N2 C39 118.12(18) . . ?
C13 N3 C12 105.07(18) . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 N1 120.1(2) . . ?
C3 C4 N1 119.1(2) . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 131.6(2) . . ?
C8 C7 C12 123.3(2) . . ?
N1 C7 C12 105.09(19) . . ?
C9 C8 C7 116.1(2) . . ?
C9 C8 H8 121.9 . . ?
C7 C8 H8 121.9 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N3 C12 C7 110.81(18) . . ?
N3 C12 C11 129.9(2) . . ?
C7 C12 C11 119.3(2) . . ?
N3 C13 N1 112.64(19) . . ?
N3 C13 C14 122.8(2) . . ?
N1 C13 C14 124.55(18) . . ?
C15 C14 C19 117.7(2) . . ?
C15 C14 C13 118.91(18) . . ?
C19 C14 C13 123.2(2) . . ?
C16 C15 C14 121.30(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C20 122.06(19) . . ?
C16 C17 C20 120.9(2) . . ?
C19 C18 C17 121.70(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 117.5(2) . . ?
C25 C20 C17 121.1(2) . . ?
C21 C20 C17 121.32(19) . . ?
C22 C21 C20 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C26 122.2(2) . . ?
C22 C23 C26 119.7(2) . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
O1 C26 C23 120.7(2) . . ?
O1 C26 C27 119.4(2) . . ?
C23 C26 C27 119.9(2) . . ?
C32 C27 C28 117.9(2) . . ?
C32 C27 C26 121.9(2) . . ?
C28 C27 C26 120.1(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.7(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.4(2) . . ?
C29 C30 C33 121.2(2) . . ?
C31 C30 C33 121.4(2) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C27 C32 C31 121.2(2) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C38 115.8(2) . . ?
C34 C33 C30 121.2(2) . . ?
C38 C33 C30 122.9(2) . . ?
C35 C34 C33 122.2(2) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 121.5(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 117.2(2) . . ?
C35 C36 N2 121.2(2) . . ?
C37 C36 N2 121.6(2) . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 122.3(2) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C40 C39 C44 119.5(2) . . ?
C40 C39 N2 120.2(2) . . ?
C44 C39 N2 120.3(2) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C50 C45 C46 118.2(2) . . ?
C50 C45 N2 122.3(2) . . ?
C46 C45 N2 119.4(2) . . ?
C47 C46 C45 121.1(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.1(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 120.3(3) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?

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
C6 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 N1 -179.8(2) . . . . ?
C13 N1 C4 C5 -60.8(3) . . . . ?
C7 N1 C4 C5 111.4(2) . . . . ?
C13 N1 C4 C3 120.1(2) . . . . ?
C7 N1 C4 C3 -67.7(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
N1 C4 C5 C6 -180.0(2) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C13 N1 C7 C8 178.1(2) . . . . ?
C4 N1 C7 C8 4.5(4) . . . . ?
C13 N1 C7 C12 -0.7(2) . . . . ?
C4 N1 C7 C12 -174.4(2) . . . . ?
N1 C7 C8 C9 -178.6(2) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C13 N3 C12 C7 -0.4(2) . . . . ?
C13 N3 C12 C11 -179.8(2) . . . . ?
C8 C7 C12 N3 -178.3(2) . . . . ?
N1 C7 C12 N3 0.7(2) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
N1 C7 C12 C11 -179.8(2) . . . . ?
C10 C11 C12 N3 177.7(2) . . . . ?
C10 C11 C12 C7 -1.7(3) . . . . ?
C12 N3 C13 N1 -0.1(2) . . . . ?
C12 N3 C13 C14 -178.35(19) . . . . ?
C7 N1 C13 N3 0.6(2) . . . . ?
C4 N1 C13 N3 173.9(2) . . . . ?
C7 N1 C13 C14 178.8(2) . . . . ?
C4 N1 C13 C14 -7.9(3) . . . . ?
N3 C13 C14 C15 -36.5(3) . . . . ?
N1 C13 C14 C15 145.4(2) . . . . ?
N3 C13 C14 C19 139.3(2) . . . . ?
N1 C13 C14 C19 -38.7(3) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 175.8(2) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C20 177.3(2) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C20 C17 C18 C19 -177.3(2) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C15 C14 C19 C18 0.2(3) . . . . ?
C13 C14 C19 C18 -175.65(19) . . . . ?
C18 C17 C20 C25 29.5(3) . . . . ?
C16 C17 C20 C25 -148.1(2) . . . . ?
C18 C17 C20 C21 -154.2(2) . . . . ?
C16 C17 C20 C21 28.1(3) . . . . ?
C25 C20 C21 C22 0.9(4) . . . . ?
C17 C20 C21 C22 -175.4(2) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C26 176.4(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C26 C23 C24 C25 -174.6(2) . . . . ?
C23 C24 C25 C20 -1.4(4) . . . . ?
C21 C20 C25 C24 0.7(3) . . . . ?
C17 C20 C25 C24 177.1(2) . . . . ?
C24 C23 C26 O1 147.3(3) . . . . ?
C22 C23 C26 O1 -27.7(4) . . . . ?
C24 C23 C26 C27 -32.5(4) . . . . ?
C22 C23 C26 C27 152.5(3) . . . . ?
O1 C26 C27 C32 145.0(3) . . . . ?
C23 C26 C27 C32 -35.2(4) . . . . ?
O1 C26 C27 C28 -31.5(4) . . . . ?
C23 C26 C27 C28 148.3(3) . . . . ?
C32 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C28 C29 176.2(3) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
C28 C29 C30 C31 2.7(4) . . . . ?
C28 C29 C30 C33 -176.7(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C33 C30 C31 C32 178.7(2) . . . . ?
C28 C27 C32 C31 2.5(4) . . . . ?
C26 C27 C32 C31 -174.1(2) . . . . ?
C30 C31 C32 C27 -1.9(4) . . . . ?
C29 C30 C33 C34 27.7(4) . . . . ?
C31 C30 C33 C34 -151.6(2) . . . . ?
C29 C30 C33 C38 -154.4(3) . . . . ?
C31 C30 C33 C38 26.3(4) . . . . ?
C38 C33 C34 C35 2.9(4) . . . . ?
C30 C33 C34 C35 -179.0(2) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C37 -2.6(4) . . . . ?
C34 C35 C36 N2 179.1(2) . . . . ?
C45 N2 C36 C35 -139.2(2) . . . . ?
C39 N2 C36 C35 20.6(4) . . . . ?
C45 N2 C36 C37 42.6(4) . . . . ?
C39 N2 C36 C37 -157.6(2) . . . . ?
C35 C36 C37 C38 3.6(4) . . . . ?
N2 C36 C37 C38 -178.1(2) . . . . ?
C36 C37 C38 C33 -1.4(4) . . . . ?
C34 C33 C38 C37 -1.9(4) . . . . ?
C30 C33 C38 C37 -179.8(3) . . . . ?
C45 N2 C39 C40 -129.2(2) . . . . ?
C36 N2 C39 C40 69.9(3) . . . . ?
C45 N2 C39 C44 51.8(3) . . . . ?
C36 N2 C39 C44 -109.1(2) . . . . ?
C44 C39 C40 C41 -0.1(3) . . . . ?
N2 C39 C40 C41 -179.12(19) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 0.4(3) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C40 C39 C44 C43 0.4(3) . . . . ?
N2 C39 C44 C43 179.4(2) . . . . ?
C36 N2 C45 C50 23.6(3) . . . . ?
C39 N2 C45 C50 -136.5(2) . . . . ?
C36 N2 C45 C46 -159.6(2) . . . . ?
C39 N2 C45 C46 40.4(3) . . . . ?
C50 C45 C46 C47 0.8(3) . . . . ?
N2 C45 C46 C47 -176.2(2) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C46 C45 C50 C49 -0.6(4) . . . . ?
N2 C45 C50 C49 176.3(2) . . . . ?
C48 C49 C50 C45 0.3(4) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.036

