# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_N182
_database_code_depnum_ccdc_archive 'CCDC 2322008'
loop_
_audit_author_name
_audit_author_address
'Lei Dai'
;National university of Singapore
Singapore
;
_audit_update_record             
;
2023-12-27 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 N3 O'
_chemical_formula_weight         485.61

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.8263(4)
_cell_length_b                   11.6180(6)
_cell_length_c                   28.9031(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2628.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      71.97

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
; 
SADABS-2016 (Bruker,2016). wR2(int)= 0.1226 before correction 
and =0.0410 after correction. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129942
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         72.293
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5185
_reflns_number_gt                5153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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_bruker_data_scaling   'SADABS V2016/2 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX4 v2021.10-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0366P)²+0.4155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_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_abs_structure_details 
; 
 Flack x determined using 2195 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5185
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.50212(12) 0.50588(8) 0.35063(3) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.34955(17) 0.82782(10) 0.31063(4) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.42788(17) 0.90734(10) 0.33505(4) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.54989(16) 0.85423(10) 0.35996(4) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.25816(18) 0.63067(13) 0.25650(5) 0.0221(3) Uani 1 1 d . . . . .
H1 H 0.224744 0.705168 0.246421 0.027 Uiso 1 1 calc R U . . .
C2 C 0.20435(19) 0.53473(13) 0.23214(5) 0.0245(3) Uani 1 1 d . . . . .
H2 H 0.135647 0.543632 0.205277 0.029 Uiso 1 1 calc R U . . .
C3 C 0.25071(18) 0.42583(12) 0.24692(5) 0.0225(3) Uani 1 1 d . . . . .
H3 H 0.213621 0.360403 0.229957 0.027 Uiso 1 1 calc R U . . .
C4 C 0.35176(18) 0.41047(12) 0.28664(4) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.40792(17) 0.50865(12) 0.31044(4) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.36110(18) 0.61928(11) 0.29577(4) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.38761(18) 0.29423(12) 0.30089(5) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.40436(19) 0.19477(12) 0.30929(5) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.417754 0.115237 0.315999 0.029 Uiso 1 1 calc R U . . .
C9 C 0.42104(18) 0.72325(11) 0.31998(4) 0.0187(3) Uani 1 1 d . . . . .
C10 C 0.54975(18) 0.74003(11) 0.35190(5) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.622294 0.683508 0.365254 0.024 Uiso 1 1 calc R U . . .
C11 C 0.62581(16) 0.42157(10) 0.35876(4) 0.0160(3) Uani 1 1 d . . . . .
C12 C 0.76004(17) 0.40807(11) 0.32732(4) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.87984(17) 0.32238(12) 0.33637(5) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.971100 0.310732 0.315207 0.024 Uiso 1 1 calc R U . . .
C14 C 0.86932(17) 0.25355(11) 0.37551(5) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.74109(17) 0.27725(11) 0.40788(4) 0.0175(3) Uani 1 1 d . . . . .
H15 H 0.737396 0.233326 0.435590 0.021 Uiso 1 1 calc R U . . .
C16 C 0.61822(16) 0.36292(11) 0.40111(4) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.77857(19) 0.48486(13) 0.28543(5) 0.0242(3) Uani 1 1 d . . . . .
H17A H 0.898715 0.487213 0.275924 0.036 Uiso 1 1 calc R U . . .
H17B H 0.740054 0.562784 0.293164 0.036 Uiso 1 1 calc R U . . .
H17C H 0.708973 0.454397 0.260047 0.036 Uiso 1 1 calc R U . . .
C18 C 0.99452(18) 0.15671(12) 0.38355(5) 0.0241(3) Uani 1 1 d . . . . .
H18A H 1.037949 0.160769 0.415306 0.036 Uiso 1 1 calc R U . . .
H18B H 1.089923 0.163768 0.361769 0.036 Uiso 1 1 calc R U . . .
H18C H 0.936943 0.082753 0.378778 0.036 Uiso 1 1 calc R U . . .
C19 C 0.48252(17) 0.39101(11) 0.43793(4) 0.0178(3) Uani 1 1 d . . . . .
C20 C 0.30493(18) 0.35573(13) 0.42028(5) 0.0253(3) Uani 1 1 d . . . . .
H20A H 0.220366 0.367417 0.444839 0.038 Uiso 1 1 calc R U . . .
H20B H 0.306531 0.274368 0.411337 0.038 Uiso 1 1 calc R U . . .
H20C H 0.274593 0.402892 0.393393 0.038 Uiso 1 1 calc R U . . .
C21 C 0.48468(19) 0.51998(11) 0.45052(5) 0.0212(3) Uani 1 1 d . . . . .
H21A H 0.410958 0.533235 0.477402 0.032 Uiso 1 1 calc R U . . .
H21B H 0.442706 0.565112 0.424227 0.032 Uiso 1 1 calc R U . . .
H21C H 0.601760 0.543546 0.457927 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5159(2) 0.32562(12) 0.48333(5) 0.0241(3) Uani 1 1 d . . . . .
H22A H 0.429017 0.346802 0.506200 0.036 Uiso 1 1 calc R U . . .
H22B H 0.629385 0.345815 0.495157 0.036 Uiso 1 1 calc R U . . .
H22C H 0.510677 0.242581 0.477534 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6610(2) 0.92001(12) 0.39101(5) 0.0235(3) Uani 1 1 d . . . . .
H23A H 0.660427 1.001742 0.381319 0.028 Uiso 1 1 calc R U . . .
H23B H 0.779431 0.891067 0.387989 0.028 Uiso 1 1 calc R U . . .
C24 C 0.60734(18) 0.91258(12) 0.44127(5) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.50834(18) 1.00235(12) 0.46086(5) 0.0226(3) Uani 1 1 d . . . . .
H25 H 0.471457 1.064464 0.441959 0.027 Uiso 1 1 calc R U . . .
C26 C 0.46531(18) 1.00037(12) 0.50681(5) 0.0226(3) Uani 1 1 d . . . . .
H26 H 0.400752 1.062021 0.519488 0.027 Uiso 1 1 calc R U . . .
C27 C 0.51543(17) 0.90804(12) 0.53569(5) 0.0208(3) Uani 1 1 d . . . . .
C28 C 0.47815(19) 0.90593(13) 0.58385(5) 0.0246(3) Uani 1 1 d . . . . .
H28 H 0.416467 0.967673 0.597471 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5306(2) 0.81548(14) 0.61074(5) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.506308 0.815409 0.642938 0.034 Uiso 1 1 calc R U . . .
C30 C 0.62054(19) 0.72234(13) 0.59093(5) 0.0275(3) Uani 1 1 d . . . . .
H30 H 0.653899 0.659142 0.609727 0.033 Uiso 1 1 calc R U . . .
C31 C 0.65999(19) 0.72265(12) 0.54466(5) 0.0242(3) Uani 1 1 d . . . . .
H31 H 0.721579 0.659942 0.531750 0.029 Uiso 1 1 calc R U . . .
C32 C 0.60974(17) 0.81563(11) 0.51595(5) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.65610(18) 0.82165(11) 0.46848(5) 0.0206(3) Uani 1 1 d . . . . .
H33 H 0.722261 0.761417 0.455315 0.025 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 C5 1.3761(15) . ?
O1 C11 1.3970(16) . ?
N1 N2 1.3143(18) . ?
N1 C9 1.3646(18) . ?
N2 N3 1.3456(18) . ?
N3 C10 1.3470(17) . ?
N3 C23 1.4646(18) . ?
C1 C2 1.384(2) . ?
C1 C6 1.3981(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4027(19) . ?
C4 C7 1.4395(19) . ?
C5 C6 1.4022(18) . ?
C6 C9 1.4727(18) . ?
C7 C8 1.188(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3979(18) . ?
C11 C16 1.4023(18) . ?
C12 C13 1.392(2) . ?
C12 C17 1.5108(18) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3995(19) . ?
C14 C18 1.5099(19) . ?
C15 C16 1.3977(19) . ?
C15 H15 0.9500 . ?
C16 C19 1.5386(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5363(19) . ?
C19 C22 1.5385(18) . ?
C19 C21 1.5419(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5145(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C33 1.371(2) . ?
C24 C25 1.4172(19) . ?
C25 C26 1.371(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(2) . ?
C26 H26 0.9500 . ?
C27 C32 1.4223(19) . ?
C27 C28 1.4225(19) . ?
C28 C29 1.370(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.4211(19) . ?
C33 H33 0.9500 . ?

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
C5 O1 C11 121.97(10) . . ?
N2 N1 C9 109.16(12) . . ?
N1 N2 N3 107.22(11) . . ?
N2 N3 C10 111.01(12) . . ?
N2 N3 C23 120.64(11) . . ?
C10 N3 C23 128.34(13) . . ?
C2 C1 C6 120.81(13) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.96(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.06(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.28(12) . . ?
C5 C4 C7 124.15(12) . . ?
C3 C4 C7 117.55(12) . . ?
O1 C5 C6 114.62(11) . . ?
O1 C5 C4 124.26(12) . . ?
C6 C5 C4 121.01(12) . . ?
C1 C6 C5 118.87(12) . . ?
C1 C6 C9 119.45(12) . . ?
C5 C6 C9 121.66(12) . . ?
C8 C7 C4 172.96(15) . . ?
C7 C8 H8 180.0 . . ?
N1 C9 C10 107.81(12) . . ?
N1 C9 C6 120.36(12) . . ?
C10 C9 C6 131.78(12) . . ?
N3 C10 C9 104.80(12) . . ?
N3 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
O1 C11 C12 119.35(11) . . ?
O1 C11 C16 117.27(11) . . ?
C12 C11 C16 123.01(12) . . ?
C13 C12 C11 117.66(12) . . ?
C13 C12 C17 120.54(12) . . ?
C11 C12 C17 121.78(12) . . ?
C14 C13 C12 121.68(12) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.31(12) . . ?
C13 C14 C18 121.08(13) . . ?
C15 C14 C18 120.61(12) . . ?
C16 C15 C14 122.67(12) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 116.05(12) . . ?
C15 C16 C19 121.94(11) . . ?
C11 C16 C19 122.01(12) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 107.77(11) . . ?
C20 C19 C16 109.76(10) . . ?
C22 C19 C16 111.58(11) . . ?
C20 C19 C21 110.34(11) . . ?
C22 C19 C21 106.07(10) . . ?
C16 C19 C21 111.21(11) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 113.16(11) . . ?
N3 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C33 C24 C25 119.33(13) . . ?
C33 C24 C23 121.12(12) . . ?
C25 C24 C23 119.53(13) . . ?
C26 C25 C24 120.61(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.09(13) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C32 118.66(12) . . ?
C26 C27 C28 122.25(13) . . ?
C32 C27 C28 119.08(13) . . ?
C29 C28 C27 120.45(13) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.48(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.34(14) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.66(13) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 122.13(13) . . ?
C31 C32 C27 118.96(13) . . ?
C33 C32 C27 118.86(13) . . ?
C24 C33 C32 121.38(12) . . ?
C24 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?

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
C9 N1 N2 N3 0.20(14) . . . . ?
N1 N2 N3 C10 -0.44(15) . . . . ?
N1 N2 N3 C23 179.90(11) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C2 C3 C4 C7 177.16(13) . . . . ?
C11 O1 C5 C6 -148.01(11) . . . . ?
C11 O1 C5 C4 35.80(18) . . . . ?
C3 C4 C5 O1 177.55(12) . . . . ?
C7 C4 C5 O1 -0.9(2) . . . . ?
C3 C4 C5 C6 1.59(19) . . . . ?
C7 C4 C5 C6 -176.86(13) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C2 C1 C6 C9 177.91(13) . . . . ?
O1 C5 C6 C1 -176.94(12) . . . . ?
C4 C5 C6 C1 -0.62(19) . . . . ?
O1 C5 C6 C9 4.58(18) . . . . ?
C4 C5 C6 C9 -179.09(13) . . . . ?
N2 N1 C9 C10 0.10(15) . . . . ?
N2 N1 C9 C6 -177.70(12) . . . . ?
C1 C6 C9 N1 13.73(19) . . . . ?
C5 C6 C9 N1 -167.80(12) . . . . ?
C1 C6 C9 C10 -163.45(14) . . . . ?
C5 C6 C9 C10 15.0(2) . . . . ?
N2 N3 C10 C9 0.49(15) . . . . ?
C23 N3 C10 C9 -179.88(12) . . . . ?
N1 C9 C10 N3 -0.35(15) . . . . ?
C6 C9 C10 N3 177.10(13) . . . . ?
C5 O1 C11 C12 56.98(16) . . . . ?
C5 O1 C11 C16 -129.82(12) . . . . ?
O1 C11 C12 C13 -179.38(11) . . . . ?
C16 C11 C12 C13 7.84(19) . . . . ?
O1 C11 C12 C17 2.03(18) . . . . ?
C16 C11 C12 C17 -170.76(12) . . . . ?
C11 C12 C13 C14 -1.07(19) . . . . ?
C17 C12 C13 C14 177.54(12) . . . . ?
C12 C13 C14 C15 -4.41(19) . . . . ?
C12 C13 C14 C18 176.61(12) . . . . ?
C13 C14 C15 C16 3.62(19) . . . . ?
C18 C14 C15 C16 -177.39(12) . . . . ?
C14 C15 C16 C11 2.58(18) . . . . ?
C14 C15 C16 C19 -177.53(12) . . . . ?
O1 C11 C16 C15 178.59(10) . . . . ?
C12 C11 C16 C15 -8.48(18) . . . . ?
O1 C11 C16 C19 -1.30(17) . . . . ?
C12 C11 C16 C19 171.62(12) . . . . ?
C15 C16 C19 C20 -112.07(14) . . . . ?
C11 C16 C19 C20 67.82(15) . . . . ?
C15 C16 C19 C22 7.34(17) . . . . ?
C11 C16 C19 C22 -172.78(12) . . . . ?
C15 C16 C19 C21 125.55(13) . . . . ?
C11 C16 C19 C21 -54.56(16) . . . . ?
N2 N3 C23 C24 100.35(15) . . . . ?
C10 N3 C23 C24 -79.25(18) . . . . ?
N3 C23 C24 C33 83.52(17) . . . . ?
N3 C23 C24 C25 -97.93(15) . . . . ?
C33 C24 C25 C26 1.8(2) . . . . ?
C23 C24 C25 C26 -176.79(13) . . . . ?
C24 C25 C26 C27 -1.2(2) . . . . ?
C25 C26 C27 C32 -1.0(2) . . . . ?
C25 C26 C27 C28 177.54(13) . . . . ?
C26 C27 C28 C29 -179.27(14) . . . . ?
C32 C27 C28 C29 -0.8(2) . . . . ?
C27 C28 C29 C30 -0.8(2) . . . . ?
C28 C29 C30 C31 1.5(2) . . . . ?
C29 C30 C31 C32 -0.7(2) . . . . ?
C30 C31 C32 C33 176.64(13) . . . . ?
C30 C31 C32 C27 -0.9(2) . . . . ?
C26 C27 C32 C31 -179.83(12) . . . . ?
C28 C27 C32 C31 1.62(19) . . . . ?
C26 C27 C32 C33 2.54(19) . . . . ?
C28 C27 C32 C33 -176.01(12) . . . . ?
C25 C24 C33 C32 -0.1(2) . . . . ?
C23 C24 C33 C32 178.42(12) . . . . ?
C31 C32 C33 C24 -179.57(13) . . . . ?
C27 C32 C33 C24 -2.0(2) . . . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.035

