# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2102068'
loop_
_audit_author_name
_audit_author_address
DG
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H33 N3 O2'
_chemical_formula_weight         611.71

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      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                   8.4928(12)
_cell_length_b                   16.372(2)
_cell_length_c                   23.775(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3305.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2227
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      18.65

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   none
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18343
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6492
_reflns_number_gt                3200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.999
_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_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)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_abs_structure_details 
; 
 Flack x determined using 986 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -1.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6492
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_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
C1 C 0.5107(6) 0.5685(3) 0.4008(2) 0.0653(13) Uani 1 1 d . . . . .
H1A H 0.4280 0.5472 0.4218 0.078 Uiso 1 1 calc R U . . .
C2 C 0.4905(7) 0.5837(3) 0.3448(2) 0.0782(15) Uani 1 1 d . . . . .
H2A H 0.3931 0.5738 0.3282 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6107(8) 0.6129(4) 0.3129(2) 0.0868(18) Uani 1 1 d . . . . .
H3A H 0.5958 0.6238 0.2749 0.104 Uiso 1 1 calc R U . . .
C4 C 0.7542(7) 0.6263(3) 0.3375(2) 0.0766(15) Uani 1 1 d . . . . .
H4A H 0.8367 0.6453 0.3154 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7805(5) 0.6124(2) 0.3940(2) 0.0553(12) Uani 1 1 d . . . . .
C6 C 0.9428(5) 0.6194(3) 0.4207(2) 0.0659(14) Uani 1 1 d . . . . .
C7 C 1.0156(6) 0.5321(3) 0.4209(2) 0.0935(19) Uani 1 1 d . . . . .
H7A H 1.0282 0.5135 0.3829 0.140 Uiso 1 1 calc R U . . .
H7B H 1.1164 0.5335 0.4392 0.140 Uiso 1 1 calc R U . . .
H7C H 0.9470 0.4955 0.4408 0.140 Uiso 1 1 calc R U . . .
C8 C 1.0539(7) 0.6759(4) 0.3880(2) 0.110(2) Uani 1 1 d . . . . .
H8A H 1.0632 0.6569 0.3500 0.164 Uiso 1 1 calc R U . . .
H8B H 1.0123 0.7304 0.3881 0.164 Uiso 1 1 calc R U . . .
H8C H 1.1558 0.6757 0.4055 0.164 Uiso 1 1 calc R U . . .
C9 C 0.9244(5) 0.6469(3) 0.4810(2) 0.0572(12) Uani 1 1 d . . . . .
C10 C 1.0347(6) 0.6948(3) 0.5097(3) 0.0766(16) Uani 1 1 d . . . . .
H10A H 1.1189 0.7167 0.4897 0.092 Uiso 1 1 calc R U . . .
C11 C 1.0231(8) 0.7105(3) 0.5661(3) 0.0879(18) Uani 1 1 d . . . . .
H11A H 1.0981 0.7428 0.5839 0.106 Uiso 1 1 calc R U . . .
C12 C 0.8995(8) 0.6781(3) 0.5962(3) 0.0882(17) Uani 1 1 d . . . . .
H12A H 0.8921 0.6873 0.6347 0.106 Uiso 1 1 calc R U . . .
C13 C 0.7868(6) 0.6321(3) 0.5692(2) 0.0718(14) Uani 1 1 d . . . . .
H13A H 0.7031 0.6109 0.5897 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7957(5) 0.6171(3) 0.5125(2) 0.0535(12) Uani 1 1 d . . . . .
C15 C 0.6544(5) 0.5848(2) 0.42638(19) 0.0487(11) Uani 1 1 d . . . . .
C16 C 0.5593(5) 0.5336(3) 0.51768(17) 0.0519(11) Uani 1 1 d . . . . .
C17 C 0.5933(6) 0.4593(3) 0.54107(19) 0.0610(13) Uani 1 1 d . . . . .
H17A H 0.6900 0.4346 0.5341 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4844(6) 0.4210(3) 0.57489(19) 0.0599(13) Uani 1 1 d . . . . .
H18A H 0.5104 0.3719 0.5922 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3363(5) 0.4547(3) 0.58356(17) 0.0491(12) Uani 1 1 d . . . . .
C20 C 0.3018(6) 0.5292(3) 0.55944(19) 0.0607(13) Uani 1 1 d . . . . .
H20A H 0.2032 0.5527 0.5648 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4142(6) 0.5691(3) 0.52716(19) 0.0610(13) Uani 1 1 d . . . . .
H21A H 0.3917 0.6200 0.5118 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2146(6) 0.4117(3) 0.61709(19) 0.0551(12) Uani 1 1 d . . . . .
C23 C 0.3761(6) 0.3930(3) 0.7022(2) 0.0679(14) Uani 1 1 d . . . . .
C24 C 0.3977(7) 0.4822(3) 0.70643(19) 0.0704(15) Uani 1 1 d . . . . .
C25 C 0.2723(8) 0.5352(4) 0.7062(2) 0.0910(18) Uani 1 1 d . . . . .
H25A H 0.1703 0.5154 0.7019 0.109 Uiso 1 1 calc R U . . .
C26 C 0.2986(11) 0.6191(4) 0.7126(3) 0.126(3) Uani 1 1 d . . . . .
H26A H 0.2149 0.6557 0.7121 0.152 Uiso 1 1 calc R U . . .
C27 C 0.4505(15) 0.6465(5) 0.7198(3) 0.135(3) Uani 1 1 d . . . . .
H27A H 0.4693 0.7020 0.7246 0.162 Uiso 1 1 calc R U . . .
C28 C 0.5744(12) 0.5927(6) 0.7199(3) 0.139(3) Uani 1 1 d . . . . .
H28A H 0.6764 0.6124 0.7241 0.167 Uiso 1 1 calc R U . . .
C29 C 0.5503(8) 0.5112(4) 0.7140(2) 0.099(2) Uani 1 1 d . . . . .
H29A H 0.6349 0.4751 0.7150 0.119 Uiso 1 1 calc R U . . .
C30 C 0.2142(6) 0.2806(3) 0.6685(2) 0.0595(13) Uani 1 1 d . . . . .
C31 C 0.1401(6) 0.2555(4) 0.7162(3) 0.0846(17) Uani 1 1 d . . . . .
H31A H 0.1269 0.2914 0.7462 0.101 Uiso 1 1 calc R U . . .
C32 C 0.0851(9) 0.1770(6) 0.7200(4) 0.138(3) Uani 1 1 d . . . . .
H32A H 0.0342 0.1596 0.7525 0.166 Uiso 1 1 calc R U . . .
C33 C 0.1048(15) 0.1255(6) 0.6768(6) 0.177(6) Uani 1 1 d . . . . .
H33A H 0.0671 0.0724 0.6801 0.213 Uiso 1 1 calc R U . . .
C34 C 0.1773(12) 0.1478(5) 0.6289(5) 0.149(4) Uani 1 1 d . . . . .
H34 H 0.1890 0.1114 0.5992 0.179 Uiso 1 1 calc R U . . .
C35 C 0.2353(7) 0.2289(4) 0.6252(3) 0.0951(19) Uani 1 1 d . . . . .
H35A H 0.2877 0.2462 0.5930 0.114 Uiso 1 1 calc R U . . .
C36 C -0.0514(6) 0.3827(3) 0.6318(2) 0.0625(13) Uani 1 1 d . . . . .
C37 C -0.1375(6) 0.3110(3) 0.6097(2) 0.0629(13) Uani 1 1 d . . . . .
C38 C -0.2468(6) 0.2737(4) 0.6442(3) 0.0852(17) Uani 1 1 d . . . . .
H38A H -0.2667 0.2945 0.6799 0.102 Uiso 1 1 calc R U . . .
C39 C -0.3260(8) 0.2054(5) 0.6256(4) 0.114(2) Uani 1 1 d . . . . .
H39A H -0.3986 0.1797 0.6489 0.136 Uiso 1 1 calc R U . . .
C40 C -0.2988(10) 0.1756(5) 0.5738(5) 0.122(3) Uani 1 1 d . . . . .
H40A H -0.3536 0.1299 0.5614 0.147 Uiso 1 1 calc R U . . .
C41 C -0.1905(10) 0.2125(5) 0.5390(3) 0.116(2) Uani 1 1 d . . . . .
H41A H -0.1720 0.1915 0.5032 0.140 Uiso 1 1 calc R U . . .
C42 C -0.1088(7) 0.2810(4) 0.5573(2) 0.0848(16) Uani 1 1 d . . . . .
H42A H -0.0353 0.3061 0.5340 0.102 Uiso 1 1 calc R U . . .
N1 N 0.6775(4) 0.5727(2) 0.48431(15) 0.0556(10) Uani 1 1 d . . . . .
N2 N 0.2668(4) 0.3646(2) 0.66359(15) 0.0545(10) Uani 1 1 d . . . . .
N3 N 0.0733(5) 0.4115(2) 0.59965(15) 0.0600(10) Uani 1 1 d . . . . .
O1 O 0.4475(5) 0.3451(2) 0.73203(15) 0.0948(13) Uani 1 1 d . . . . .
O2 O -0.0924(4) 0.4195(2) 0.67410(15) 0.0834(11) 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
C1 C2 1.365(6) . ?
C1 C15 1.390(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9300 . ?
C5 C15 1.395(6) . ?
C5 C6 1.522(6) . ?
C6 C9 1.509(6) . ?
C6 C8 1.533(6) . ?
C6 C7 1.557(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.399(6) . ?
C9 C14 1.412(6) . ?
C10 C11 1.369(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(6) . ?
C13 H13A 0.9300 . ?
C14 N1 1.409(5) . ?
C15 N1 1.405(5) . ?
C16 C17 1.369(6) . ?
C16 C21 1.381(6) . ?
C16 N1 1.431(5) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.389(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(5) . ?
C19 C22 1.483(6) . ?
C20 C21 1.388(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 N3 1.269(5) . ?
C22 N2 1.419(5) . ?
C23 O1 1.218(5) . ?
C23 N2 1.386(6) . ?
C23 C24 1.476(7) . ?
C24 C25 1.373(7) . ?
C24 C29 1.392(7) . ?
C25 C26 1.401(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.376(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.357(9) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C35 1.344(7) . ?
C30 C31 1.362(7) . ?
C30 N2 1.450(6) . ?
C31 C32 1.370(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.338(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.347(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.418(10) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9300 . ?
C36 O2 1.224(5) . ?
C36 N3 1.388(6) . ?
C36 C37 1.480(7) . ?
C37 C42 1.361(7) . ?
C37 C38 1.381(7) . ?
C38 C39 1.378(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.344(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.376(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.389(8) . ?
C41 H41A 0.9300 . ?
C42 H42A 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
C2 C1 C15 120.2(5) . . ?
C2 C1 H1A 119.9 . . ?
C15 C1 H1A 119.9 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 122.2(5) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C4 C5 C15 117.8(5) . . ?
C4 C5 C6 122.8(5) . . ?
C15 C5 C6 119.2(4) . . ?
C9 C6 C5 109.0(4) . . ?
C9 C6 C8 111.4(4) . . ?
C5 C6 C8 113.0(4) . . ?
C9 C6 C7 108.2(4) . . ?
C5 C6 C7 107.0(4) . . ?
C8 C6 C7 108.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 116.9(5) . . ?
C10 C9 C6 124.1(5) . . ?
C14 C9 C6 118.7(4) . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 N1 121.3(5) . . ?
C13 C14 C9 120.1(5) . . ?
N1 C14 C9 118.5(4) . . ?
C1 C15 C5 119.6(4) . . ?
C1 C15 N1 121.7(4) . . ?
C5 C15 N1 118.7(4) . . ?
C17 C16 C21 119.7(4) . . ?
C17 C16 N1 118.4(4) . . ?
C21 C16 N1 121.9(4) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 C22 119.7(4) . . ?
C18 C19 C22 121.5(4) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
N3 C22 N2 123.2(4) . . ?
N3 C22 C19 119.0(4) . . ?
N2 C22 C19 117.3(4) . . ?
O1 C23 N2 120.2(5) . . ?
O1 C23 C24 122.4(5) . . ?
N2 C23 C24 117.4(5) . . ?
C25 C24 C29 120.5(5) . . ?
C25 C24 C23 121.9(5) . . ?
C29 C24 C23 117.5(6) . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C24 119.2(7) . . ?
C28 C29 H29A 120.4 . . ?
C24 C29 H29A 120.4 . . ?
C35 C30 C31 120.6(5) . . ?
C35 C30 N2 119.6(5) . . ?
C31 C30 N2 119.7(5) . . ?
C30 C31 C32 119.7(7) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 122.4(11) . . ?
C32 C33 H33A 118.8 . . ?
C34 C33 H33A 118.8 . . ?
C33 C34 C35 117.7(10) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C30 C35 C34 119.8(7) . . ?
C30 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
O2 C36 N3 120.2(5) . . ?
O2 C36 C37 122.8(5) . . ?
N3 C36 C37 116.8(5) . . ?
C42 C37 C38 120.3(5) . . ?
C42 C37 C36 121.5(5) . . ?
C38 C37 C36 118.2(5) . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 120.4(7) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 120.0(7) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C37 C42 C41 119.3(6) . . ?
C37 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
C15 N1 C14 119.5(4) . . ?
C15 N1 C16 120.6(4) . . ?
C14 N1 C16 117.9(4) . . ?
C23 N2 C22 122.9(4) . . ?
C23 N2 C30 118.1(4) . . ?
C22 N2 C30 118.8(4) . . ?
C22 N3 C36 122.9(4) . . ?

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
C15 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C15 -0.7(8) . . . . ?
C3 C4 C5 C6 174.1(5) . . . . ?
C4 C5 C6 C9 148.9(4) . . . . ?
C15 C5 C6 C9 -36.3(5) . . . . ?
C4 C5 C6 C8 24.6(7) . . . . ?
C15 C5 C6 C8 -160.7(4) . . . . ?
C4 C5 C6 C7 -94.3(5) . . . . ?
C15 C5 C6 C7 80.5(5) . . . . ?
C5 C6 C9 C10 -148.8(4) . . . . ?
C8 C6 C9 C10 -23.5(6) . . . . ?
C7 C6 C9 C10 95.2(5) . . . . ?
C5 C6 C9 C14 37.2(5) . . . . ?
C8 C6 C9 C14 162.5(4) . . . . ?
C7 C6 C9 C14 -78.9(5) . . . . ?
C14 C9 C10 C11 2.1(7) . . . . ?
C6 C9 C10 C11 -172.1(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C10 C11 C12 C13 -1.7(8) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 N1 -177.6(4) . . . . ?
C12 C13 C14 C9 1.9(7) . . . . ?
C10 C9 C14 C13 -3.1(6) . . . . ?
C6 C9 C14 C13 171.4(4) . . . . ?
C10 C9 C14 N1 176.4(4) . . . . ?
C6 C9 C14 N1 -9.1(6) . . . . ?
C2 C1 C15 C5 -3.5(7) . . . . ?
C2 C1 C15 N1 177.6(4) . . . . ?
C4 C5 C15 C1 3.1(6) . . . . ?
C6 C5 C15 C1 -172.0(4) . . . . ?
C4 C5 C15 N1 -178.1(4) . . . . ?
C6 C5 C15 N1 6.9(6) . . . . ?
C21 C16 C17 C18 -1.4(7) . . . . ?
N1 C16 C17 C18 177.9(4) . . . . ?
C16 C17 C18 C19 3.3(7) . . . . ?
C17 C18 C19 C20 -2.6(6) . . . . ?
C17 C18 C19 C22 176.3(4) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C22 C19 C20 C21 -178.9(4) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
N1 C16 C21 C20 179.6(4) . . . . ?
C19 C20 C21 C16 1.8(7) . . . . ?
C20 C19 C22 N3 41.0(6) . . . . ?
C18 C19 C22 N3 -137.9(4) . . . . ?
C20 C19 C22 N2 -146.5(4) . . . . ?
C18 C19 C22 N2 34.6(6) . . . . ?
O1 C23 C24 C25 -135.5(6) . . . . ?
N2 C23 C24 C25 42.9(7) . . . . ?
O1 C23 C24 C29 40.8(8) . . . . ?
N2 C23 C24 C29 -140.9(5) . . . . ?
C29 C24 C25 C26 1.2(8) . . . . ?
C23 C24 C25 C26 177.4(5) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 0.9(12) . . . . ?
C26 C27 C28 C29 -1.2(13) . . . . ?
C27 C28 C29 C24 1.5(12) . . . . ?
C25 C24 C29 C28 -1.5(9) . . . . ?
C23 C24 C29 C28 -177.8(6) . . . . ?
C35 C30 C31 C32 -0.7(8) . . . . ?
N2 C30 C31 C32 177.5(5) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C31 C32 C33 C34 -0.2(17) . . . . ?
C32 C33 C34 C35 0.7(17) . . . . ?
C31 C30 C35 C34 1.2(9) . . . . ?
N2 C30 C35 C34 -177.0(6) . . . . ?
C33 C34 C35 C30 -1.2(13) . . . . ?
O2 C36 C37 C42 167.0(5) . . . . ?
N3 C36 C37 C42 -7.9(6) . . . . ?
O2 C36 C37 C38 -14.3(7) . . . . ?
N3 C36 C37 C38 170.8(4) . . . . ?
C42 C37 C38 C39 0.5(7) . . . . ?
C36 C37 C38 C39 -178.2(5) . . . . ?
C37 C38 C39 C40 -0.8(9) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C38 C37 C42 C41 0.0(8) . . . . ?
C36 C37 C42 C41 178.6(5) . . . . ?
C40 C41 C42 C37 -0.1(9) . . . . ?
C1 C15 N1 C14 -155.6(4) . . . . ?
C5 C15 N1 C14 25.6(6) . . . . ?
C1 C15 N1 C16 7.8(6) . . . . ?
C5 C15 N1 C16 -171.0(4) . . . . ?
C13 C14 N1 C15 155.0(4) . . . . ?
C9 C14 N1 C15 -24.5(6) . . . . ?
C13 C14 N1 C16 -8.8(6) . . . . ?
C9 C14 N1 C16 171.7(4) . . . . ?
C17 C16 N1 C15 114.2(4) . . . . ?
C21 C16 N1 C15 -66.5(6) . . . . ?
C17 C16 N1 C14 -82.1(5) . . . . ?
C21 C16 N1 C14 97.2(5) . . . . ?
O1 C23 N2 C22 -160.8(5) . . . . ?
C24 C23 N2 C22 20.9(7) . . . . ?
O1 C23 N2 C30 13.9(7) . . . . ?
C24 C23 N2 C30 -164.5(4) . . . . ?
N3 C22 N2 C23 -141.9(5) . . . . ?
C19 C22 N2 C23 46.0(6) . . . . ?
N3 C22 N2 C30 43.5(6) . . . . ?
C19 C22 N2 C30 -128.7(4) . . . . ?
C35 C30 N2 C23 -121.1(5) . . . . ?
C31 C30 N2 C23 60.7(6) . . . . ?
C35 C30 N2 C22 53.8(6) . . . . ?
C31 C30 N2 C22 -124.5(5) . . . . ?
N2 C22 N3 C36 17.0(7) . . . . ?
C19 C22 N3 C36 -171.0(4) . . . . ?
O2 C36 N3 C22 67.9(6) . . . . ?
C37 C36 N3 C22 -117.1(5) . . . . ?

_refine_diff_density_max         0.130
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2102069'
loop_
_audit_author_name
_audit_author_address
DY
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2021-08-08 deposited with the CCDC.	2026-05-01 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            'C42 H33 N3 O2'
_chemical_formula_weight         611.71

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.704(4)
_cell_length_b                   8.1962(17)
_cell_length_c                   20.230(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.408(4)
_cell_angle_gamma                90
_cell_volume                     3264.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2230
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      20.67

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   none
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16011
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.827
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5726
_reflns_number_gt                3233
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)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         5726
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_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
C1 C 0.91056(14) 0.5178(3) 0.39316(14) 0.0510(7) Uani 1 1 d . . . . .
H1A H 0.891689 0.438130 0.365295 0.061 Uiso 1 1 calc R U . . .
C2 C 0.97967(14) 0.5426(4) 0.39554(15) 0.0606(8) Uani 1 1 d . . . . .
H2A H 1.007146 0.480419 0.369020 0.073 Uiso 1 1 calc R U . . .
C3 C 1.00818(15) 0.6587(4) 0.43691(16) 0.0655(9) Uani 1 1 d . . . . .
H3A H 1.054833 0.676429 0.438304 0.079 Uiso 1 1 calc R U . . .
C4 C 0.96683(14) 0.7487(4) 0.47639(15) 0.0583(8) Uani 1 1 d . . . . .
H4A H 0.986531 0.825820 0.504917 0.070 Uiso 1 1 calc R U . . .
C5 C 0.89656(13) 0.7282(3) 0.47509(12) 0.0420(6) Uani 1 1 d . . . . .
C6 C 0.85224(13) 0.8214(3) 0.52204(14) 0.0516(7) Uani 1 1 d . . . . .
C7 C 0.85062(18) 0.7241(6) 0.58699(15) 0.1084(15) Uani 1 1 d . . . . .
H7A H 0.822913 0.780446 0.617536 0.163 Uiso 1 1 calc R U . . .
H7B H 0.831983 0.617704 0.578162 0.163 Uiso 1 1 calc R U . . .
H7C H 0.895948 0.713445 0.605797 0.163 Uiso 1 1 calc R U . . .
C8 C 0.88072(17) 0.9914(5) 0.5358(2) 0.1231(18) Uani 1 1 d . . . . .
H8A H 0.852033 1.047883 0.565479 0.185 Uiso 1 1 calc R U . . .
H8B H 0.925700 0.982537 0.555642 0.185 Uiso 1 1 calc R U . . .
H8C H 0.882356 1.051011 0.495078 0.185 Uiso 1 1 calc R U . . .
C9 C 0.77937(13) 0.8321(3) 0.49356(12) 0.0417(6) Uani 1 1 d . . . . .
C10 C 0.73448(14) 0.9497(3) 0.51521(13) 0.0527(7) Uani 1 1 d . . . . .
H10A H 0.750368 1.027184 0.545662 0.063 Uiso 1 1 calc R U . . .
C11 C 0.66706(16) 0.9557(4) 0.49317(15) 0.0639(8) Uani 1 1 d . . . . .
H11A H 0.638200 1.035508 0.508683 0.077 Uiso 1 1 calc R U . . .
C12 C 0.64364(15) 0.8425(4) 0.44831(16) 0.0629(8) Uani 1 1 d . . . . .
H12A H 0.598599 0.846233 0.432677 0.075 Uiso 1 1 calc R U . . .
C13 C 0.68615(14) 0.7225(3) 0.42587(14) 0.0530(7) Uani 1 1 d . . . . .
H13A H 0.669512 0.645884 0.395382 0.064 Uiso 1 1 calc R U . . .
C14 C 0.75377(13) 0.7154(3) 0.44862(12) 0.0414(6) Uani 1 1 d . . . . .
C15 C 0.86848(12) 0.6110(3) 0.43208(12) 0.0402(6) Uani 1 1 d . . . . .
C16 C 0.77096(12) 0.4666(3) 0.38250(13) 0.0418(6) Uani 1 1 d . . . . .
C17 C 0.76039(12) 0.3103(3) 0.40506(13) 0.0440(7) Uani 1 1 d . . . . .
H17A H 0.767938 0.285626 0.449638 0.053 Uiso 1 1 calc R U . . .
C18 C 0.73843(12) 0.1900(3) 0.36091(12) 0.0426(6) Uani 1 1 d . . . . .
H18A H 0.731264 0.084459 0.375949 0.051 Uiso 1 1 calc R U . . .
C19 C 0.72708(12) 0.2267(3) 0.29424(12) 0.0380(6) Uani 1 1 d . . . . .
C20 C 0.73724(12) 0.3865(3) 0.27251(13) 0.0447(7) Uani 1 1 d . . . . .
H20A H 0.729479 0.412699 0.228105 0.054 Uiso 1 1 calc R U . . .
C21 C 0.75881(13) 0.5053(3) 0.31699(13) 0.0471(7) Uani 1 1 d . . . . .
H21A H 0.765119 0.611800 0.302573 0.056 Uiso 1 1 calc R U . . .
C22 C 0.70314(13) 0.0997(3) 0.24699(12) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.64649(15) -0.1467(3) 0.22258(13) 0.0487(7) Uani 1 1 d . . . . .
C24 C 0.57384(14) -0.1569(3) 0.19931(13) 0.0480(7) Uani 1 1 d . . . . .
C25 C 0.55584(16) -0.2688(3) 0.15030(14) 0.0621(9) Uani 1 1 d . . . . .
H25A H 0.588355 -0.337440 0.133245 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4885(2) -0.2771(5) 0.12696(17) 0.0789(11) Uani 1 1 d . . . . .
H26A H 0.475957 -0.352430 0.094328 0.095 Uiso 1 1 calc R U . . .
C27 C 0.44058(19) -0.1752(5) 0.15160(19) 0.0809(11) Uani 1 1 d . . . . .
H27A H 0.395755 -0.181542 0.135491 0.097 Uiso 1 1 calc R U . . .
C28 C 0.45823(17) -0.0653(5) 0.19937(18) 0.0780(10) Uani 1 1 d . . . . .
H28A H 0.425540 0.004079 0.215700 0.094 Uiso 1 1 calc R U . . .
C29 C 0.52474(15) -0.0560(4) 0.22389(14) 0.0623(8) Uani 1 1 d . . . . .
H29A H 0.536438 0.018568 0.257097 0.075 Uiso 1 1 calc R U . . .
C30 C 0.66498(13) 0.1403(3) 0.13131(12) 0.0408(6) Uani 1 1 d . . . . .
C31 C 0.61281(14) 0.2435(3) 0.14608(14) 0.0532(7) Uani 1 1 d . . . . .
H31A H 0.615577 0.304951 0.184745 0.064 Uiso 1 1 calc R U . . .
C32 C 0.55608(15) 0.2562(4) 0.10359(15) 0.0617(8) Uani 1 1 d . . . . .
H32A H 0.520346 0.324257 0.114146 0.074 Uiso 1 1 calc R U . . .
C33 C 0.55281(16) 0.1685(4) 0.04608(15) 0.0635(9) Uani 1 1 d . . . . .
H33A H 0.514537 0.175674 0.017716 0.076 Uiso 1 1 calc R U . . .
C34 C 0.60558(16) 0.0707(4) 0.03033(14) 0.0659(9) Uani 1 1 d . . . . .
H34A H 0.603619 0.014420 -0.009623 0.079 Uiso 1 1 calc R U . . .
C35 C 0.66257(14) 0.0534(4) 0.07310(13) 0.0553(8) Uani 1 1 d . . . . .
H35A H 0.698071 -0.015306 0.062496 0.066 Uiso 1 1 calc R U . . .
C36 C 0.78783(14) 0.1499(3) 0.16218(14) 0.0477(7) Uani 1 1 d . . . . .
C37 C 0.84257(13) 0.1063(3) 0.21242(13) 0.0464(7) Uani 1 1 d . . . . .
C38 C 0.89640(14) 0.2122(4) 0.22203(15) 0.0612(8) Uani 1 1 d . . . . .
H38A H 0.898127 0.307550 0.197254 0.073 Uiso 1 1 calc R U . . .
C39 C 0.94812(16) 0.1768(5) 0.26866(18) 0.0784(10) Uani 1 1 d . . . . .
H39A H 0.983710 0.250036 0.275882 0.094 Uiso 1 1 calc R U . . .
C40 C 0.94684(18) 0.0347(5) 0.30396(17) 0.0827(11) Uani 1 1 d . . . . .
H40A H 0.981376 0.011579 0.335313 0.099 Uiso 1 1 calc R U . . .
C41 C 0.89389(17) -0.0753(4) 0.29294(16) 0.0748(10) Uani 1 1 d . . . . .
H41A H 0.893492 -0.173245 0.316142 0.090 Uiso 1 1 calc R U . . .
C42 C 0.84204(15) -0.0391(4) 0.24763(14) 0.0587(8) Uani 1 1 d . . . . .
H42A H 0.806446 -0.112341 0.240545 0.070 Uiso 1 1 calc R U . . .
N1 N 0.79729(10) 0.5897(3) 0.42784(10) 0.0467(6) Uani 1 1 d . . . . .
N2 N 0.66440(11) -0.0157(3) 0.26452(10) 0.0449(6) Uani 1 1 d . . . . .
N3 N 0.72112(10) 0.1204(2) 0.17909(9) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.68830(11) -0.2505(2) 0.20947(10) 0.0697(6) Uani 1 1 d . . . . .
O2 O 0.79985(10) 0.2055(3) 0.10806(10) 0.0688(6) 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
C1 C2 1.376(4) . ?
C1 C15 1.395(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9300 . ?
C5 C15 1.395(3) . ?
C5 C6 1.522(4) . ?
C6 C9 1.527(3) . ?
C6 C8 1.524(4) . ?
C6 C7 1.538(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.391(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.384(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(3) . ?
C13 H13A 0.9300 . ?
C14 N1 1.416(3) . ?
C15 N1 1.413(3) . ?
C16 C21 1.374(3) . ?
C16 C17 1.379(3) . ?
C16 N1 1.445(3) . ?
C17 C18 1.387(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(3) . ?
C19 C22 1.477(3) . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 N2 1.275(3) . ?
C22 N3 1.443(3) . ?
C23 O1 1.222(3) . ?
C23 N2 1.404(3) . ?
C23 C24 1.490(4) . ?
C24 C29 1.381(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.391(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.370(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.384(4) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.374(4) . ?
C30 C35 1.376(3) . ?
C30 N3 1.447(3) . ?
C31 C32 1.385(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.367(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.361(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.396(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 O2 1.218(3) . ?
C36 N3 1.393(3) . ?
C36 C37 1.494(4) . ?
C37 C38 1.378(4) . ?
C37 C42 1.388(4) . ?
C38 C39 1.390(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.367(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.390(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.376(4) . ?
C41 H41A 0.9300 . ?
C42 H42A 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
C2 C1 C15 120.7(3) . . ?
C2 C1 H1A 119.7 . . ?
C15 C1 H1A 119.7 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 122.4(3) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C15 117.5(2) . . ?
C4 C5 C6 121.5(2) . . ?
C15 C5 C6 120.8(2) . . ?
C5 C6 C9 110.4(2) . . ?
C5 C6 C8 110.9(3) . . ?
C9 C6 C8 110.5(2) . . ?
C5 C6 C7 107.8(2) . . ?
C9 C6 C7 107.4(2) . . ?
C8 C6 C7 109.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.5(2) . . ?
C10 C9 C6 121.4(2) . . ?
C14 C9 C6 120.9(2) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 N1 121.0(2) . . ?
C9 C14 N1 119.0(2) . . ?
C1 C15 C5 120.0(2) . . ?
C1 C15 N1 120.7(2) . . ?
C5 C15 N1 119.3(2) . . ?
C21 C16 C17 120.7(2) . . ?
C21 C16 N1 119.6(2) . . ?
C17 C16 N1 119.6(2) . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 C22 120.6(2) . . ?
C20 C19 C22 120.2(2) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C16 C21 C20 120.1(2) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
N2 C22 N3 121.7(2) . . ?
N2 C22 C19 121.4(2) . . ?
N3 C22 C19 116.7(2) . . ?
O1 C23 N2 120.6(2) . . ?
O1 C23 C24 122.7(3) . . ?
N2 C23 C24 116.6(3) . . ?
C29 C24 C25 119.5(3) . . ?
C29 C24 C23 122.0(3) . . ?
C25 C24 C23 118.5(3) . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C31 C30 C35 120.4(2) . . ?
C31 C30 N3 118.8(2) . . ?
C35 C30 N3 120.7(2) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C30 C35 C34 118.4(3) . . ?
C30 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
O2 C36 N3 120.4(2) . . ?
O2 C36 C37 122.6(3) . . ?
N3 C36 C37 116.9(2) . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 C36 118.3(3) . . ?
C42 C37 C36 122.2(3) . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C15 N1 C14 120.3(2) . . ?
C15 N1 C16 117.0(2) . . ?
C14 N1 C16 119.39(19) . . ?
C22 N2 C23 122.5(2) . . ?
C36 N3 C22 121.7(2) . . ?
C36 N3 C30 121.3(2) . . ?
C22 N3 C30 116.0(2) . . ?

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
C15 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C15 0.3(4) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
C4 C5 C6 C9 157.0(2) . . . . ?
C15 C5 C6 C9 -27.2(3) . . . . ?
C4 C5 C6 C8 34.3(4) . . . . ?
C15 C5 C6 C8 -150.0(3) . . . . ?
C4 C5 C6 C7 -85.9(3) . . . . ?
C15 C5 C6 C7 89.8(3) . . . . ?
C5 C6 C9 C10 -159.9(2) . . . . ?
C8 C6 C9 C10 -36.9(4) . . . . ?
C7 C6 C9 C10 82.8(3) . . . . ?
C5 C6 C9 C14 25.4(3) . . . . ?
C8 C6 C9 C14 148.4(3) . . . . ?
C7 C6 C9 C14 -91.9(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C6 C9 C10 C11 -175.9(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C12 C13 C14 N1 177.7(3) . . . . ?
C10 C9 C14 C13 1.7(4) . . . . ?
C6 C9 C14 C13 176.6(2) . . . . ?
C10 C9 C14 N1 -177.2(2) . . . . ?
C6 C9 C14 N1 -2.3(4) . . . . ?
C2 C1 C15 C5 -1.5(4) . . . . ?
C2 C1 C15 N1 177.7(2) . . . . ?
C4 C5 C15 C1 1.0(4) . . . . ?
C6 C5 C15 C1 -175.0(2) . . . . ?
C4 C5 C15 N1 -178.2(2) . . . . ?
C6 C5 C15 N1 5.9(4) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
N1 C16 C17 C18 -176.7(2) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C17 C18 C19 C22 -179.5(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C22 C19 C20 C21 179.2(2) . . . . ?
C17 C16 C21 C20 -1.5(4) . . . . ?
N1 C16 C21 C20 176.4(2) . . . . ?
C19 C20 C21 C16 0.6(4) . . . . ?
C18 C19 C22 N2 32.1(4) . . . . ?
C20 C19 C22 N2 -146.5(3) . . . . ?
C18 C19 C22 N3 -152.8(2) . . . . ?
C20 C19 C22 N3 28.5(3) . . . . ?
O1 C23 C24 C29 168.0(3) . . . . ?
N2 C23 C24 C29 -7.9(4) . . . . ?
O1 C23 C24 C25 -13.6(4) . . . . ?
N2 C23 C24 C25 170.5(2) . . . . ?
C29 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 -178.5(3) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 177.7(3) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C35 C30 C31 C32 2.4(4) . . . . ?
N3 C30 C31 C32 -175.3(2) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 2.3(5) . . . . ?
C31 C30 C35 C34 -1.0(4) . . . . ?
N3 C30 C35 C34 176.7(3) . . . . ?
C33 C34 C35 C30 -1.3(5) . . . . ?
O2 C36 C37 C38 43.0(4) . . . . ?
N3 C36 C37 C38 -138.6(3) . . . . ?
O2 C36 C37 C42 -134.6(3) . . . . ?
N3 C36 C37 C42 43.8(4) . . . . ?
C42 C37 C38 C39 -2.8(4) . . . . ?
C36 C37 C38 C39 179.5(3) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -1.5(5) . . . . ?
C40 C41 C42 C37 0.5(5) . . . . ?
C38 C37 C42 C41 1.7(4) . . . . ?
C36 C37 C42 C41 179.2(3) . . . . ?
C1 C15 N1 C14 -158.4(2) . . . . ?
C5 C15 N1 C14 20.7(3) . . . . ?
C1 C15 N1 C16 0.9(3) . . . . ?
C5 C15 N1 C16 180.0(2) . . . . ?
C13 C14 N1 C15 158.6(2) . . . . ?
C9 C14 N1 C15 -22.5(3) . . . . ?
C13 C14 N1 C16 -0.2(4) . . . . ?
C9 C14 N1 C16 178.7(2) . . . . ?
C21 C16 N1 C15 -85.4(3) . . . . ?
C17 C16 N1 C15 92.5(3) . . . . ?
C21 C16 N1 C14 74.1(3) . . . . ?
C17 C16 N1 C14 -108.0(3) . . . . ?
N3 C22 N2 C23 11.8(4) . . . . ?
C19 C22 N2 C23 -173.5(2) . . . . ?
O1 C23 N2 C22 71.2(4) . . . . ?
C24 C23 N2 C22 -112.8(3) . . . . ?
O2 C36 N3 C22 -162.1(2) . . . . ?
C37 C36 N3 C22 19.4(3) . . . . ?
O2 C36 N3 C30 5.7(4) . . . . ?
C37 C36 N3 C30 -172.7(2) . . . . ?
N2 C22 N3 C36 -134.0(3) . . . . ?
C19 C22 N3 C36 51.0(3) . . . . ?
N2 C22 N3 C30 57.6(3) . . . . ?
C19 C22 N3 C30 -117.4(2) . . . . ?
C31 C30 N3 C36 -124.0(3) . . . . ?
C35 C30 N3 C36 58.3(3) . . . . ?
C31 C30 N3 C22 44.5(3) . . . . ?
C35 C30 N3 C22 -133.2(3) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.034



