# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_RAc_1a_rad_manual
_database_code_depnum_ccdc_archive 'CCDC 2107124'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2021-12-10 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         'C21 H14 N3 O2'
_chemical_formula_sum            'C21 H14 N3 O2'
_chemical_formula_weight         340.35

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'
O O 0.0492 0.0322 '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                   7.22150(10)
_cell_length_b                   13.01330(10)
_cell_length_c                   17.3541(2)
_cell_angle_alpha                79.6460(10)
_cell_angle_beta                 85.7900(10)
_cell_angle_gamma                89.4150(10)
_cell_volume                     1599.97(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    28057
_cell_measurement_theta_min      3.4360
_cell_measurement_theta_max      78.6290

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_oxdiff_exptl_absorpt_empirical_full_max 1.336
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      278(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46239
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.453
_diffrn_reflns_theta_max         78.749
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6489
_reflns_number_gt                5717
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0558P)²+0.2323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6489
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.28211(12) 0.50552(6) 0.53037(5) 0.0370(2) Uani 1 1 d . . . . .
N2 N 0.21776(12) 0.50093(7) 0.45936(5) 0.0393(2) Uani 1 1 d . . . . .
C5 C 0.24355(15) 0.69076(8) 0.50898(7) 0.0426(2) Uani 1 1 d . . . . .
N4 N 0.16881(13) 0.68699(7) 0.43895(6) 0.0452(2) Uani 1 1 d . . . . .
C3 C 0.16574(14) 0.59293(8) 0.41865(6) 0.0392(2) Uani 1 1 d . . . . .
C7 C 0.34240(19) 0.78720(10) 0.60504(9) 0.0587(3) Uani 1 1 d . . . . .
H7 H 0.355914 0.850716 0.621500 0.070 Uiso 1 1 calc R U . . .
C6 C 0.26573(18) 0.78557(9) 0.53521(8) 0.0533(3) Uani 1 1 d . . . . .
H6 H 0.228217 0.847684 0.505054 0.064 Uiso 1 1 calc R U . . .
C8 C 0.40048(19) 0.69574(10) 0.65187(8) 0.0548(3) Uani 1 1 d . . . . .
H8 H 0.452232 0.698096 0.699046 0.066 Uiso 1 1 calc R U . . .
C9 C 0.38008(15) 0.60188(9) 0.62722(7) 0.0434(2) Uani 1 1 d . . . . .
C10 C 0.30302(14) 0.59930(8) 0.55623(6) 0.0388(2) Uani 1 1 d . . . . .
O11 O 0.43380(12) 0.51157(6) 0.67435(5) 0.0476(2) Uani 1 1 d . . . . .
C12 C 0.40779(14) 0.41850(8) 0.64941(6) 0.0395(2) Uani 1 1 d . . . . .
C13 C 0.45953(16) 0.32880(9) 0.69811(7) 0.0453(3) Uani 1 1 d . . . . .
H13 H 0.509373 0.332910 0.745384 0.054 Uiso 1 1 calc R U . . .
C15 C 0.35975(15) 0.22525(8) 0.60673(7) 0.0420(2) Uani 1 1 d . . . . .
C14 C 0.43727(16) 0.23314(9) 0.67665(7) 0.0465(3) Uani 1 1 d . . . . .
H14 H 0.474480 0.172931 0.709258 0.056 Uiso 1 1 calc R U . . .
C17 C 0.33189(13) 0.41258(8) 0.57826(6) 0.0364(2) Uani 1 1 d . . . . .
C16 C 0.30662(14) 0.31558(8) 0.55747(6) 0.0390(2) Uani 1 1 d . . . . .
H16 H 0.254359 0.311089 0.510774 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2149(3) 0.10553(12) 0.52417(12) 0.0831(5) Uani 1 1 d . . . . .
H19A H 0.189478 0.032575 0.527293 0.125 Uiso 1 1 calc R U . . .
H19B H 0.275291 0.133169 0.473672 0.125 Uiso 1 1 calc R U . . .
H19C H 0.100450 0.142064 0.531195 0.125 Uiso 1 1 calc R U . . .
C18 C 0.33781(17) 0.11915(9) 0.58668(8) 0.0511(3) Uani 1 1 d . . . . .
O20 O 0.41780(16) 0.04524(7) 0.62210(7) 0.0755(3) Uani 1 1 d . . . . .
C21 C 0.09870(14) 0.58686(9) 0.34046(7) 0.0416(2) Uani 1 1 d . . . . .
C22 C 0.07867(17) 0.49195(10) 0.31594(7) 0.0509(3) Uani 1 1 d . . . . .
H22 H 0.107298 0.429991 0.348694 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0159(2) 0.48954(12) 0.24257(8) 0.0621(3) Uani 1 1 d . . . . .
H23 H 0.001320 0.425771 0.226634 0.075 Uiso 1 1 calc R U . . .
C24 C -0.02482(19) 0.58087(13) 0.19319(8) 0.0620(4) Uani 1 1 d . . . . .
H24 H -0.065575 0.578741 0.143890 0.074 Uiso 1 1 calc R U . . .
C25 C -0.00511(19) 0.67521(12) 0.21694(8) 0.0609(3) Uani 1 1 d . . . . .
H25 H -0.033051 0.736915 0.183745 0.073 Uiso 1 1 calc R U . . .
C26 C 0.05631(17) 0.67847(10) 0.29027(8) 0.0519(3) Uani 1 1 d . . . . .
H26 H 0.069284 0.742490 0.306027 0.062 Uiso 1 1 calc R U . . .
N27 N 0.64084(13) 0.13404(7) 0.15804(6) 0.0433(2) Uani 1 1 d . . . . .
N28 N 0.48887(12) 0.11866(7) 0.11972(5) 0.0406(2) Uani 1 1 d . . . . .
C29 C 0.37420(15) 0.20395(8) 0.09528(6) 0.0390(2) Uani 1 1 d . . . . .
C30 C 0.41994(15) 0.30495(8) 0.10269(6) 0.0404(2) Uani 1 1 d . . . . .
H30 H 0.528907 0.317287 0.125019 0.049 Uiso 1 1 calc R U . . .
C31 C 0.30329(16) 0.38767(9) 0.07682(7) 0.0430(2) Uani 1 1 d . . . . .
C32 C 0.13801(18) 0.36751(9) 0.04520(8) 0.0510(3) Uani 1 1 d . . . . .
H32 H 0.058343 0.422385 0.028735 0.061 Uiso 1 1 calc R U . . .
C33 C 0.09142(17) 0.26775(9) 0.03806(8) 0.0521(3) Uani 1 1 d . . . . .
H33 H -0.019685 0.255219 0.017389 0.063 Uiso 1 1 calc R U . . .
C34 C 0.20990(16) 0.18625(8) 0.06163(7) 0.0431(2) Uani 1 1 d . . . . .
O35 O 0.15681(12) 0.08892(6) 0.05128(5) 0.0521(2) Uani 1 1 d . . . . .
C36 C 0.27827(16) 0.00702(8) 0.07079(7) 0.0432(2) Uani 1 1 d . . . . .
C37 C 0.23265(18) -0.08944(9) 0.05619(8) 0.0518(3) Uani 1 1 d . . . . .
H37 H 0.122202 -0.099500 0.034125 0.062 Uiso 1 1 calc R U . . .
C38 C 0.35584(19) -0.17244(9) 0.07520(8) 0.0540(3) Uani 1 1 d . . . . .
H38 H 0.326952 -0.237984 0.065058 0.065 Uiso 1 1 calc R U . . .
C39 C 0.51851(18) -0.15884(9) 0.10853(7) 0.0497(3) Uani 1 1 d . . . . .
H39 H 0.598626 -0.214979 0.120213 0.060 Uiso 1 1 calc R U . . .
C40 C 0.56489(16) -0.06126(8) 0.12508(6) 0.0425(2) Uani 1 1 d . . . . .
N41 N 0.72328(14) -0.04614(7) 0.16077(6) 0.0470(2) Uani 1 1 d . . . . .
C42 C 0.74687(15) 0.04930(8) 0.17671(6) 0.0413(2) Uani 1 1 d . . . . .
C43 C 0.44167(15) 0.02148(8) 0.10493(6) 0.0398(2) Uani 1 1 d . . . . .
C44 C 0.90929(15) 0.06531(9) 0.22125(7) 0.0438(3) Uani 1 1 d . . . . .
C45 C 0.95574(18) 0.16286(10) 0.23549(8) 0.0539(3) Uani 1 1 d . . . . .
H45 H 0.883965 0.220613 0.217176 0.065 Uiso 1 1 calc R U . . .
C46 C 1.1087(2) 0.17480(12) 0.27691(9) 0.0664(4) Uani 1 1 d . . . . .
H46 H 1.139045 0.240610 0.286102 0.080 Uiso 1 1 calc R U . . .
C47 C 1.21575(19) 0.09036(13) 0.30446(9) 0.0672(4) Uani 1 1 d . . . . .
H47 H 1.318909 0.098948 0.331785 0.081 Uiso 1 1 calc R U . . .
C48 C 1.1698(2) -0.00676(13) 0.29150(9) 0.0704(4) Uani 1 1 d . . . . .
H48 H 1.241234 -0.064261 0.310735 0.084 Uiso 1 1 calc R U . . .
C49 C 1.01773(19) -0.01980(11) 0.24992(9) 0.0608(3) Uani 1 1 d . . . . .
H49 H 0.988090 -0.085927 0.241171 0.073 Uiso 1 1 calc R U . . .
C50 C 0.35309(17) 0.49810(9) 0.07861(7) 0.0463(3) Uani 1 1 d . . . . .
C51 C 0.5065(2) 0.51997(10) 0.12648(9) 0.0674(4) Uani 1 1 d . . . . .
H51A H 0.528050 0.593930 0.118495 0.101 Uiso 1 1 calc R U . . .
H51B H 0.617553 0.485673 0.110718 0.101 Uiso 1 1 calc R U . . .
H51C H 0.472629 0.494397 0.181046 0.101 Uiso 1 1 calc R U . . .
O52 O 0.27027(14) 0.56924(6) 0.04040(6) 0.0615(3) Uani 1 1 d . . . . .


_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 N2 1.3598(12) . ?
N1 C10 1.3872(13) . ?
N1 C17 1.3987(13) . ?
N2 C3 1.3413(14) . ?
C5 N4 1.3744(15) . ?
C5 C10 1.4013(15) . ?
C5 C6 1.4042(15) . ?
N4 C3 1.3340(14) . ?
C3 C21 1.4892(16) . ?
C7 C6 1.3724(19) . ?
C7 C8 1.3947(19) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.3775(16) . ?
C8 H8 0.9300 . ?
C9 O11 1.3756(14) . ?
C9 C10 1.3945(16) . ?
O11 C12 1.3764(13) . ?
C12 C13 1.3782(16) . ?
C12 C17 1.4020(15) . ?
C13 C14 1.3761(16) . ?
C13 H13 0.9300 . ?
C15 C16 1.3920(15) . ?
C15 C14 1.3935(16) . ?
C15 C18 1.4960(16) . ?
C14 H14 0.9300 . ?
C17 C16 1.3910(15) . ?
C16 H16 0.9300 . ?
C19 C18 1.4866(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 O20 1.2103(14) . ?
C21 C22 1.3889(17) . ?
C21 C26 1.3900(16) . ?
C22 C23 1.3881(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.3858(19) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N27 C42 1.3410(14) . ?
N27 N28 1.3587(12) . ?
N28 C43 1.3856(13) . ?
N28 C29 1.4004(13) . ?
C29 C30 1.3889(14) . ?
C29 C34 1.3992(15) . ?
C30 C31 1.3904(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.3961(16) . ?
C31 C50 1.4912(15) . ?
C32 C33 1.3736(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.3788(16) . ?
C33 H33 0.9300 . ?
C34 O35 1.3731(13) . ?
O35 C36 1.3837(13) . ?
C36 C37 1.3725(15) . ?
C36 C43 1.3879(15) . ?
C37 C38 1.4008(17) . ?
C37 H37 0.9300 . ?
C38 C39 1.3735(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.4004(15) . ?
C39 H39 0.9300 . ?
C40 N41 1.3723(15) . ?
C40 C43 1.4015(15) . ?
N41 C42 1.3351(14) . ?
C42 C44 1.4874(15) . ?
C44 C45 1.3851(17) . ?
C44 C49 1.3890(16) . ?
C45 C46 1.3862(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.3856(19) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 O52 1.2168(14) . ?
C50 C51 1.4917(17) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 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
N2 N1 C10 122.24(9) . . ?
N2 N1 C17 118.76(8) . . ?
C10 N1 C17 118.99(9) . . ?
C3 N2 N1 114.92(9) . . ?
N4 C5 C10 120.65(10) . . ?
N4 C5 C6 121.66(10) . . ?
C10 C5 C6 117.69(11) . . ?
C3 N4 C5 115.63(9) . . ?
N4 C3 N2 128.48(10) . . ?
N4 C3 C21 117.25(9) . . ?
N2 C3 C21 114.26(9) . . ?
C6 C7 C8 121.48(11) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C6 C5 120.45(12) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C9 C8 C7 119.02(12) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O11 C9 C8 118.88(11) . . ?
O11 C9 C10 121.10(10) . . ?
C8 C9 C10 120.01(11) . . ?
N1 C10 C9 120.78(10) . . ?
N1 C10 C5 117.88(10) . . ?
C9 C10 C5 121.35(10) . . ?
C9 O11 C12 117.82(9) . . ?
O11 C12 C13 116.92(10) . . ?
O11 C12 C17 122.85(10) . . ?
C13 C12 C17 120.23(10) . . ?
C14 C13 C12 119.86(10) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C16 C15 C14 119.46(10) . . ?
C16 C15 C18 121.98(10) . . ?
C14 C15 C18 118.56(10) . . ?
C13 C14 C15 120.90(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C17 N1 121.90(9) . . ?
C16 C17 C12 119.69(10) . . ?
N1 C17 C12 118.40(9) . . ?
C17 C16 C15 119.83(10) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O20 C18 C19 120.74(12) . . ?
O20 C18 C15 119.87(11) . . ?
C19 C18 C15 119.38(10) . . ?
C22 C21 C26 118.95(11) . . ?
C22 C21 C3 121.73(10) . . ?
C26 C21 C3 119.31(11) . . ?
C23 C22 C21 120.01(12) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.52(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.85(12) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.11(12) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.56(13) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C42 N27 N28 114.92(9) . . ?
N27 N28 C43 122.46(9) . . ?
N27 N28 C29 118.75(8) . . ?
C43 N28 C29 118.79(9) . . ?
C30 C29 C34 119.44(10) . . ?
C30 C29 N28 122.00(9) . . ?
C34 C29 N28 118.56(9) . . ?
C29 C30 C31 120.19(10) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.19(10) . . ?
C30 C31 C50 121.97(10) . . ?
C32 C31 C50 118.78(10) . . ?
C33 C32 C31 120.92(10) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.79(10) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
O35 C34 C33 116.79(10) . . ?
O35 C34 C29 122.78(10) . . ?
C33 C34 C29 120.42(10) . . ?
C34 O35 C36 117.66(8) . . ?
C37 C36 O35 118.39(10) . . ?
C37 C36 C43 120.59(10) . . ?
O35 C36 C43 121.01(9) . . ?
C36 C37 C38 118.65(11) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 121.24(11) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.64(11) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
N41 C40 C39 121.97(10) . . ?
N41 C40 C43 120.42(10) . . ?
C39 C40 C43 117.61(10) . . ?
C42 N41 C40 116.05(9) . . ?
N41 C42 N27 128.09(10) . . ?
N41 C42 C44 117.08(9) . . ?
N27 C42 C44 114.82(9) . . ?
N28 C43 C36 120.93(10) . . ?
N28 C43 C40 117.80(9) . . ?
C36 C43 C40 121.26(10) . . ?
C45 C44 C49 118.67(11) . . ?
C45 C44 C42 121.97(10) . . ?
C49 C44 C42 119.36(11) . . ?
C44 C45 C46 120.31(12) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.56(13) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.64(12) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 120.43(13) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 120.38(13) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
O52 C50 C31 119.90(11) . . ?
O52 C50 C51 120.72(11) . . ?
C31 C50 C51 119.38(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.029

