# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_KHM-IV-53A
_database_code_depnum_ccdc_archive 'CCDC 2165941'
loop_
_audit_author_name
_audit_author_address
'Gyochang Keum'
;Korea Institute of Science and Technology (KIST)
South Korea
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H21 N3 O'
_chemical_formula_moiety         'C29 H21 N3 O'
_chemical_formula_weight         427.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3505(10)
_cell_length_b                   10.5661(14)
_cell_length_c                   11.8126(13)
_cell_angle_alpha                79.178(4)
_cell_angle_beta                 74.762(3)
_cell_angle_gamma                80.249(4)
_cell_volume                     1097.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8506
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.969

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10716
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_full        27.470
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4945
_reflns_number_gt                3834
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1330
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     299
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0896P)²+0.0243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49240(10) 0.99796(10) 0.75815(8) 0.0510(3) Uani 1 1 d . . .
N1 N 0.20587(12) 0.94200(10) 1.08422(9) 0.0387(3) Uani 1 1 d . . .
N2 N 0.33010(11) 0.87452(10) 0.89586(8) 0.0344(2) Uani 1 1 d . . .
N3 N 0.28052(12) 0.67115(10) 0.92185(9) 0.0408(3) Uani 1 1 d . . .
C1 C 0.40302(13) 0.98675(12) 0.85368(10) 0.0365(3) Uani 1 1 d . . .
C2 C 0.35790(13) 1.08413(12) 0.93357(11) 0.0376(3) Uani 1 1 d . . .
C3 C 0.41457(15) 1.20401(13) 0.89634(13) 0.0481(3) Uani 1 1 d . . .
H3 H 0.4807 1.2189 0.8226 0.058 Uiso 1 1 calc R . .
C4 C 0.37386(18) 1.29936(14) 0.96713(14) 0.0573(4) Uani 1 1 d . . .
H4 H 0.4136 1.3777 0.9424 0.069 Uiso 1 1 calc R . .
C5 C 0.27253(18) 1.27762(14) 1.07621(14) 0.0564(4) Uani 1 1 d . . .
H5 H 0.2437 1.3427 1.1239 0.068 Uiso 1 1 calc R . .
C6 C 0.21427(17) 1.16208(13) 1.11484(12) 0.0491(3) Uani 1 1 d . . .
H6 H 0.1451 1.1500 1.1874 0.059 Uiso 1 1 calc R . .
C7 C 0.25906(13) 1.06160(12) 1.04468(11) 0.0376(3) Uani 1 1 d . . .
C8 C 0.11069(13) 0.91371(11) 1.20114(10) 0.0360(3) Uani 1 1 d . . .
C9 C 0.16773(14) 0.90062(13) 1.29985(11) 0.0412(3) Uani 1 1 d . . .
H9 H 0.2669 0.9114 1.2913 0.049 Uiso 1 1 calc R . .
C10 C 0.07656(15) 0.87147(13) 1.41130(11) 0.0440(3) Uani 1 1 d . . .
H10 H 0.1149 0.8639 1.4777 0.053 Uiso 1 1 calc R . .
C11 C -0.07196(14) 0.85308(12) 1.42650(11) 0.0414(3) Uani 1 1 d . . .
C12 C -0.16979(18) 0.82243(16) 1.54862(12) 0.0575(4) Uani 1 1 d . . .
H12A H -0.1135 0.8185 1.6067 0.069 Uiso 1 1 calc R . .
H12B H -0.2048 0.7402 1.5565 0.069 Uiso 1 1 calc R . .
H12C H -0.2536 0.8890 1.5608 0.069 Uiso 1 1 calc R . .
C13 C -0.12574(14) 0.86507(13) 1.32561(12) 0.0437(3) Uani 1 1 d . . .
H13 H -0.2239 0.8516 1.3337 0.052 Uiso 1 1 calc R . .
C14 C -0.03650(13) 0.89658(13) 1.21346(11) 0.0409(3) Uani 1 1 d . . .
H14 H -0.0750 0.9062 1.1469 0.049 Uiso 1 1 calc R . .
C15 C 0.24587(12) 0.84602(12) 1.01241(10) 0.0337(3) Uani 1 1 d . . .
C16 C 0.21799(13) 0.72018(12) 1.02748(10) 0.0359(3) Uani 1 1 d . . .
C17 C 0.12876(13) 0.63822(11) 1.12798(10) 0.0367(3) Uani 1 1 d . . .
C18 C 0.16433(15) 0.60315(13) 1.23744(11) 0.0440(3) Uani 1 1 d . . .
H18 H 0.2479 0.6306 1.2493 0.053 Uiso 1 1 calc R . .
C19 C 0.07657(18) 0.52771(15) 1.32893(12) 0.0570(4) Uani 1 1 d . . .
H19 H 0.1006 0.5057 1.4023 0.068 Uiso 1 1 calc R . .
C20 C -0.04629(19) 0.48491(16) 1.31190(14) 0.0636(4) Uani 1 1 d . . .
H20 H -0.1054 0.4347 1.3740 0.076 Uiso 1 1 calc R . .
C21 C -0.08186(18) 0.51635(16) 1.20298(15) 0.0625(4) Uani 1 1 d . . .
H21 H -0.1638 0.4861 1.1910 0.075 Uiso 1 1 calc R . .
C22 C 0.00496(16) 0.59307(14) 1.11159(12) 0.0501(3) Uani 1 1 d . . .
H22 H -0.0195 0.6148 1.0384 0.060 Uiso 1 1 calc R . .
C23 C 0.34695(13) 0.76197(12) 0.84489(10) 0.0370(3) Uani 1 1 d . . .
C24 C 0.41598(14) 0.74425(13) 0.72051(11) 0.0397(3) Uani 1 1 d . . .
C25 C 0.49705(16) 0.62481(14) 0.69873(12) 0.0486(3) Uani 1 1 d . . .
H25 H 0.5141 0.5620 0.7620 0.058 Uiso 1 1 calc R . .
C26 C 0.55252(18) 0.59849(16) 0.58424(13) 0.0586(4) Uani 1 1 d . . .
H26 H 0.6071 0.5183 0.5707 0.070 Uiso 1 1 calc R . .
C27 C 0.52751(18) 0.69048(18) 0.48968(13) 0.0607(4) Uani 1 1 d . . .
H27 H 0.5644 0.6723 0.4125 0.073 Uiso 1 1 calc R . .
C28 C 0.44762(18) 0.80955(17) 0.50993(12) 0.0576(4) Uani 1 1 d . . .
H28 H 0.4314 0.8720 0.4462 0.069 Uiso 1 1 calc R . .
C29 C 0.39134(16) 0.83654(15) 0.62481(11) 0.0489(3) Uani 1 1 d . . .
H29 H 0.3368 0.9168 0.6379 0.059 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.2139(14) . ?
N1 C15 1.3841(15) . ?
N1 C7 1.3899(15) . ?
N1 C8 1.4414(14) . ?
N2 C23 1.3989(15) . ?
N2 C15 1.4004(14) . ?
N2 C1 1.4117(15) . ?
N3 C23 1.3079(15) . ?
N3 C16 1.3870(15) . ?
C1 C2 1.4613(18) . ?
C2 C7 1.3975(17) . ?
C2 C3 1.4051(18) . ?
C3 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.4095(18) . ?
C6 H6 0.9300 . ?
C8 C9 1.3801(17) . ?
C8 C14 1.3847(17) . ?
C9 C10 1.3790(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.3949(18) . ?
C10 H10 0.9300 . ?
C11 C13 1.3878(19) . ?
C11 C12 1.5013(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.3818(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.3681(16) . ?
C16 C17 1.4810(15) . ?
C17 C18 1.3872(18) . ?
C17 C22 1.3945(18) . ?
C18 C19 1.3816(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.3839(19) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.4746(16) . ?
C24 C29 1.3887(18) . ?
C24 C25 1.3889(18) . ?
C25 C26 1.3780(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.3853(19) . ?
C28 H28 0.9300 . ?
C29 H29 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
C15 N1 C7 120.42(10) . . ?
C15 N1 C8 118.39(10) . . ?
C7 N1 C8 121.19(10) . . ?
C23 N2 C15 105.88(9) . . ?
C23 N2 C1 129.64(10) . . ?
C15 N2 C1 123.41(10) . . ?
C23 N3 C16 108.02(11) . . ?
O1 C1 N2 120.90(11) . . ?
O1 C1 C2 125.23(11) . . ?
N2 C1 C2 113.86(10) . . ?
C7 C2 C3 119.49(12) . . ?
C7 C2 C1 121.81(11) . . ?
C3 C2 C1 118.70(11) . . ?
C4 C3 C2 120.99(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.24(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.24(14) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.09(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N1 C7 C2 120.09(11) . . ?
N1 C7 C6 121.02(12) . . ?
C2 C7 C6 118.89(12) . . ?
C9 C8 C14 120.44(11) . . ?
C9 C8 N1 119.86(11) . . ?
C14 C8 N1 119.68(11) . . ?
C10 C9 C8 119.49(11) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.37(12) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C13 C11 C10 117.89(11) . . ?
C13 C11 C12 121.53(12) . . ?
C10 C11 C12 120.58(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.39(12) . . ?
C14 C13 H13 119.3 . . ?
C11 C13 H13 119.3 . . ?
C13 C14 C8 119.40(11) . . ?
C13 C14 H14 120.3 . . ?
C8 C14 H14 120.3 . . ?
C16 C15 N1 133.94(10) . . ?
C16 C15 N2 106.89(10) . . ?
N1 C15 N2 119.15(10) . . ?
C15 C16 N3 108.83(10) . . ?
C15 C16 C17 132.19(11) . . ?
N3 C16 C17 118.80(10) . . ?
C18 C17 C22 118.58(11) . . ?
C18 C17 C16 122.68(11) . . ?
C22 C17 C16 118.73(11) . . ?
C19 C18 C17 120.52(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.27(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.15(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.66(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 120.78(13) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N3 C23 N2 110.37(10) . . ?
N3 C23 C24 121.76(11) . . ?
N2 C23 C24 127.66(11) . . ?
C29 C24 C25 118.79(12) . . ?
C29 C24 C23 122.87(12) . . ?
C25 C24 C23 118.03(11) . . ?
C26 C25 C24 120.62(14) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.29(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.73(13) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.27(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.30(14) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 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
C23 N2 C1 O1 2.49(19) . . . . ?
C15 N2 C1 O1 168.90(11) . . . . ?
C23 N2 C1 C2 -178.71(11) . . . . ?
C15 N2 C1 C2 -12.30(16) . . . . ?
O1 C1 C2 C7 -177.11(11) . . . . ?
N2 C1 C2 C7 4.15(17) . . . . ?
O1 C1 C2 C3 3.67(19) . . . . ?
N2 C1 C2 C3 -175.07(10) . . . . ?
C7 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C4 178.95(13) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C15 N1 C7 C2 -2.34(18) . . . . ?
C8 N1 C7 C2 176.40(11) . . . . ?
C15 N1 C7 C6 177.31(12) . . . . ?
C8 N1 C7 C6 -3.94(18) . . . . ?
C3 C2 C7 N1 -177.95(11) . . . . ?
C1 C2 C7 N1 2.84(18) . . . . ?
C3 C2 C7 C6 2.39(18) . . . . ?
C1 C2 C7 C6 -176.82(11) . . . . ?
C5 C6 C7 N1 177.46(12) . . . . ?
C5 C6 C7 C2 -2.9(2) . . . . ?
C15 N1 C8 C9 110.15(13) . . . . ?
C7 N1 C8 C9 -68.62(15) . . . . ?
C15 N1 C8 C14 -68.22(15) . . . . ?
C7 N1 C8 C14 113.02(14) . . . . ?
C14 C8 C9 C10 -0.61(19) . . . . ?
N1 C8 C9 C10 -178.96(11) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C13 0.0(2) . . . . ?
C9 C10 C11 C12 -179.52(12) . . . . ?
C10 C11 C13 C14 -1.18(19) . . . . ?
C12 C11 C13 C14 178.32(12) . . . . ?
C11 C13 C14 C8 1.48(19) . . . . ?
C9 C8 C14 C13 -0.56(19) . . . . ?
N1 C8 C14 C13 177.79(11) . . . . ?
C7 N1 C15 C16 176.71(12) . . . . ?
C8 N1 C15 C16 -2.1(2) . . . . ?
C7 N1 C15 N2 -5.38(17) . . . . ?
C8 N1 C15 N2 175.85(9) . . . . ?
C23 N2 C15 C16 0.95(13) . . . . ?
C1 N2 C15 C16 -168.21(11) . . . . ?
C23 N2 C15 N1 -177.48(10) . . . . ?
C1 N2 C15 N1 13.36(17) . . . . ?
N1 C15 C16 N3 176.83(12) . . . . ?
N2 C15 C16 N3 -1.27(13) . . . . ?
N1 C15 C16 C17 1.9(2) . . . . ?
N2 C15 C16 C17 -176.16(12) . . . . ?
C23 N3 C16 C15 1.11(14) . . . . ?
C23 N3 C16 C17 176.80(11) . . . . ?
C15 C16 C17 C18 -64.00(19) . . . . ?
N3 C16 C17 C18 121.51(13) . . . . ?
C15 C16 C17 C22 116.80(16) . . . . ?
N3 C16 C17 C22 -57.69(16) . . . . ?
C22 C17 C18 C19 -1.55(19) . . . . ?
C16 C17 C18 C19 179.25(12) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C17 0.5(2) . . . . ?
C18 C17 C22 C21 0.9(2) . . . . ?
C16 C17 C22 C21 -179.91(13) . . . . ?
C16 N3 C23 N2 -0.49(14) . . . . ?
C16 N3 C23 C24 -175.64(11) . . . . ?
C15 N2 C23 N3 -0.28(13) . . . . ?
C1 N2 C23 N3 167.95(11) . . . . ?
C15 N2 C23 C24 174.51(11) . . . . ?
C1 N2 C23 C24 -17.3(2) . . . . ?
N3 C23 C24 C29 131.94(14) . . . . ?
N2 C23 C24 C29 -42.31(19) . . . . ?
N3 C23 C24 C25 -41.61(18) . . . . ?
N2 C23 C24 C25 144.14(13) . . . . ?
C29 C24 C25 C26 0.2(2) . . . . ?
C23 C24 C25 C26 174.05(13) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 0.5(2) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
C27 C28 C29 C24 0.5(2) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
C23 C24 C29 C28 -173.84(13) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
