# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_wp
_database_code_depnum_ccdc_archive 'CCDC 2386547'
loop_
_audit_author_name
_audit_author_address
'yangyang cao'
;Capital Normal University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H56 N2 O2'
_chemical_formula_sum            'C54 H56 N2 O2'
_chemical_formula_weight         765.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   10.8074(3)
_cell_length_b                   5.6382(2)
_cell_length_c                   35.5711(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.078(3)
_cell_angle_gamma                90
_cell_volume                     2155.29(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4320
_cell_measurement_theta_min      2.4590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.827
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  20.00   1.00    1.00    --  -40.73  57.00 -90.00   27
  2  ω    -64.00  32.00   1.00    1.00    --  -40.73  57.00 120.00   96
  3  ω   -108.00 -13.00   1.00    1.00    --  -40.73 -57.00 -30.00   95
  4  ω     40.00  67.00   1.00    1.00    --   40.73-125.00-180.00   27
  5  ω     34.00 125.00   1.00    1.00    --  107.58 -77.00-150.00   91
  6  ω     95.00 120.00   1.00    1.00    --  107.58-125.00 -60.00   25
  7  ω     40.00  71.00   1.00    1.00    --  107.58 -94.00  60.00   31
  8  ω     35.00 133.00   1.00    1.00    --  107.58 -45.00 -90.00   98
  9  ω     82.00 173.00   1.00    1.00    --  107.58  30.00  90.00   91
 10  ω    109.00 167.00   1.00    1.00    --  107.58 125.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722161000
_diffrn_orient_matrix_UB_12      0.1085952000
_diffrn_orient_matrix_UB_13      0.0308854000
_diffrn_orient_matrix_UB_21      -0.1228066000
_diffrn_orient_matrix_UB_22      -0.0319326000
_diffrn_orient_matrix_UB_23      -0.0257162000
_diffrn_orient_matrix_UB_31      -0.0157751000
_diffrn_orient_matrix_UB_32      -0.2487380000
_diffrn_orient_matrix_UB_33      0.0167835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4222
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+0.8495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C12(H12), C22(H22), C23(H23),
 C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61496(13) 1.0231(3) 0.23414(4) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.50494(14) 0.2267(3) 0.35635(4) 0.0242(4) Uani 1 1 d . . . . .
C1 C 0.39175(17) 0.1052(3) 0.35337(5) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.29236(17) 0.1106(3) 0.32506(5) 0.0253(4) Uani 1 1 d . . . . .
H2 H 0.293801 0.211398 0.303705 0.030 Uiso 1 1 calc R U . . .
C3 C 0.19154(17) -0.0349(3) 0.32894(5) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.122983 -0.030696 0.309889 0.031 Uiso 1 1 calc R U . . .
C4 C 0.18586(17) -0.1895(3) 0.35995(5) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.28827(17) -0.1982(3) 0.38712(5) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.288161 -0.304048 0.407897 0.029 Uiso 1 1 calc R U . . .
C6 C 0.39118(16) -0.0526(3) 0.38410(5) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.50967(16) -0.0277(3) 0.40665(5) 0.0231(4) Uani 1 1 d . . . . .
C8 C 0.57712(17) 0.1460(3) 0.38886(5) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.69426(17) 0.2174(4) 0.40475(5) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.739126 0.337504 0.393269 0.033 Uiso 1 1 calc R U . . .
C10 C 0.74335(17) 0.1082(4) 0.43777(5) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.823780 0.154547 0.448654 0.032 Uiso 1 1 calc R U . . .
C11 C 0.67969(17) -0.0692(3) 0.45613(5) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.56205(17) -0.1342(3) 0.44012(5) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.516693 -0.251955 0.451969 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7740(2) 0.0136(4) 0.52231(5) 0.0323(5) Uani 1 1 d . . . . .
H13A H 0.829257 0.131337 0.512603 0.048 Uiso 1 1 calc R U . . .
H13B H 0.815392 -0.058008 0.545411 0.048 Uiso 1 1 calc R U . . .
H13C H 0.696966 0.091139 0.527996 0.048 Uiso 1 1 calc R U . . .
C14 C 0.74323(17) -0.1798(3) 0.49248(5) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.86436(19) -0.3007(4) 0.48421(6) 0.0347(5) Uani 1 1 d . . . . .
H15A H 0.845947 -0.422154 0.464704 0.052 Uiso 1 1 calc R U . . .
H15B H 0.903766 -0.375123 0.507349 0.052 Uiso 1 1 calc R U . . .
H15C H 0.920852 -0.182316 0.475287 0.052 Uiso 1 1 calc R U . . .
C16 C 0.65982(19) -0.3626(4) 0.50912(6) 0.0339(5) Uani 1 1 d . . . . .
H16A H 0.582611 -0.285934 0.514855 0.051 Uiso 1 1 calc R U . . .
H16B H 0.703202 -0.428459 0.532386 0.051 Uiso 1 1 calc R U . . .
H16C H 0.640167 -0.490422 0.490799 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0843(2) -0.5151(4) 0.39544(6) 0.0383(5) Uani 1 1 d . . . . .
H17A H 0.152471 -0.623823 0.391463 0.057 Uiso 1 1 calc R U . . .
H17B H 0.007170 -0.605570 0.396205 0.057 Uiso 1 1 calc R U . . .
H17C H 0.103806 -0.430866 0.419436 0.057 Uiso 1 1 calc R U . . .
C18 C 0.06782(17) -0.3354(4) 0.36294(5) 0.0285(4) Uani 1 1 d . . . . .
C19 C -0.03958(19) -0.1678(4) 0.36974(7) 0.0405(5) Uani 1 1 d . . . . .
H19A H -0.018687 -0.081029 0.393436 0.061 Uiso 1 1 calc R U . . .
H19B H -0.115572 -0.260359 0.371363 0.061 Uiso 1 1 calc R U . . .
H19C H -0.053022 -0.054894 0.348750 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0341(2) -0.4718(4) 0.32596(6) 0.0356(5) Uani 1 1 d . . . . .
H20A H 0.010476 -0.359281 0.305453 0.053 Uiso 1 1 calc R U . . .
H20B H -0.035702 -0.578721 0.328861 0.053 Uiso 1 1 calc R U . . .
H20C H 0.106160 -0.564545 0.319928 0.053 Uiso 1 1 calc R U . . .
C21 C 0.54609(17) 0.3872(3) 0.32972(5) 0.0230(4) Uani 1 1 d . . . . .
C22 C 0.46969(17) 0.5709(3) 0.31494(5) 0.0253(4) Uani 1 1 d . . . . .
H22 H 0.388187 0.587859 0.322304 0.030 Uiso 1 1 calc R U . . .
C23 C 0.51286(17) 0.7290(3) 0.28944(5) 0.0250(4) Uani 1 1 d . . . . .
H23 H 0.460143 0.852381 0.278938 0.030 Uiso 1 1 calc R U . . .
C24 C 0.63340(17) 0.7076(3) 0.27916(5) 0.0226(4) Uani 1 1 d . . . . .
C25 C 0.66525(17) 0.3600(3) 0.31863(5) 0.0243(4) Uani 1 1 d . . . . .
H25 H 0.716327 0.231448 0.328009 0.029 Uiso 1 1 calc R U . . .
C26 C 0.70844(16) 0.5218(3) 0.29386(5) 0.0235(4) Uani 1 1 d . . . . .
H26 H 0.790375 0.505984 0.286782 0.028 Uiso 1 1 calc R U . . .
C27 C 0.68012(16) 0.8778(3) 0.25221(5) 0.0223(4) 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
O1 C27 1.219(2) . ?
N1 C1 1.396(2) . ?
N1 C8 1.401(2) . ?
N1 C21 1.415(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.410(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(3) . ?
C4 C5 1.391(3) . ?
C4 C18 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.444(2) . ?
C7 C8 1.410(3) . ?
C7 C12 1.398(2) . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(3) . ?
C11 C12 1.386(3) . ?
C11 C14 1.532(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.533(3) . ?
C14 C15 1.532(3) . ?
C14 C16 1.529(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.533(3) . ?
C18 C19 1.536(3) . ?
C18 C20 1.534(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(3) . ?
C21 C25 1.395(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C26 1.392(3) . ?
C24 C27 1.482(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C27 C27 1.535(4) 2_655 ?

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
C1 N1 C8 108.06(14) . . ?
C1 N1 C21 126.70(15) . . ?
C8 N1 C21 124.99(15) . . ?
N1 C1 C6 109.05(15) . . ?
C2 C1 N1 130.28(17) . . ?
C2 C1 C6 120.53(17) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.06(17) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 122.97(17) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C18 119.44(16) . . ?
C5 C4 C3 117.86(17) . . ?
C5 C4 C18 122.69(17) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.50(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 107.04(16) . . ?
C5 C6 C1 119.99(16) . . ?
C5 C6 C7 132.95(17) . . ?
C8 C7 C6 106.75(15) . . ?
C12 C7 C6 133.34(17) . . ?
C12 C7 C8 119.90(16) . . ?
N1 C8 C7 109.10(15) . . ?
C9 C8 N1 130.17(17) . . ?
C9 C8 C7 120.68(16) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.89(17) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.14(17) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C14 118.81(16) . . ?
C12 C11 C10 117.90(16) . . ?
C12 C11 C14 123.28(16) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.46(17) . . ?
C11 C12 H12 119.8 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C11 C14 C13 109.85(15) . . ?
C11 C14 C15 109.57(15) . . ?
C15 C14 C13 108.81(16) . . ?
C16 C14 C11 111.80(15) . . ?
C16 C14 C13 107.75(16) . . ?
C16 C14 C15 108.99(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C4 C18 C17 112.11(15) . . ?
C4 C18 C19 109.22(16) . . ?
C4 C18 C20 109.48(16) . . ?
C17 C18 C19 108.51(17) . . ?
C17 C18 C20 108.27(17) . . ?
C20 C18 C19 109.20(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 120.82(16) . . ?
C22 C21 C25 120.23(16) . . ?
C25 C21 N1 118.95(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.86(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.22(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 120.31(16) . . ?
C26 C24 C23 119.34(16) . . ?
C26 C24 C27 120.33(16) . . ?
C21 C25 H25 120.3 . . ?
C26 C25 C21 119.45(17) . . ?
C26 C25 H25 120.3 . . ?
C24 C26 H26 119.6 . . ?
C25 C26 C24 120.85(17) . . ?
C25 C26 H26 119.6 . . ?
O1 C27 C24 124.00(17) . . ?
O1 C27 C27 117.76(15) . 2_655 ?
C24 C27 C27 118.20(14) . 2_655 ?

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
N1 C1 C2 C3 178.27(18) . . . . ?
N1 C1 C6 C5 -178.89(16) . . . . ?
N1 C1 C6 C7 -0.5(2) . . . . ?
N1 C8 C9 C10 178.97(19) . . . . ?
N1 C21 C22 C23 178.70(16) . . . . ?
N1 C21 C25 C26 -177.24(16) . . . . ?
C1 N1 C8 C7 0.0(2) . . . . ?
C1 N1 C8 C9 -177.4(2) . . . . ?
C1 N1 C21 C22 49.2(3) . . . . ?
C1 N1 C21 C25 -131.30(19) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C7 C8 0.5(2) . . . . ?
C1 C6 C7 C12 179.4(2) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
C2 C1 C6 C7 175.81(17) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C2 C3 C4 C18 177.01(17) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C3 C4 C18 C17 172.80(17) . . . . ?
C3 C4 C18 C19 -66.9(2) . . . . ?
C3 C4 C18 C20 52.6(2) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -177.79(19) . . . . ?
C5 C4 C18 C17 -8.6(3) . . . . ?
C5 C4 C18 C19 111.7(2) . . . . ?
C5 C4 C18 C20 -128.80(19) . . . . ?
C5 C6 C7 C8 178.59(19) . . . . ?
C5 C6 C7 C12 -2.5(4) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
C6 C7 C8 N1 -0.3(2) . . . . ?
C6 C7 C8 C9 177.41(17) . . . . ?
C6 C7 C12 C11 -178.37(19) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 N1 C1 C2 -175.51(19) . . . . ?
C8 N1 C1 C6 0.3(2) . . . . ?
C8 N1 C21 C22 -137.16(19) . . . . ?
C8 N1 C21 C25 42.3(3) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C9 C10 C11 C14 179.57(18) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C14 C13 58.7(2) . . . . ?
C10 C11 C14 C15 -60.8(2) . . . . ?
C10 C11 C14 C16 178.30(17) . . . . ?
C12 C7 C8 N1 -179.40(16) . . . . ?
C12 C7 C8 C9 -1.7(3) . . . . ?
C12 C11 C14 C13 -121.3(2) . . . . ?
C12 C11 C14 C15 119.2(2) . . . . ?
C12 C11 C14 C16 -1.7(3) . . . . ?
C14 C11 C12 C7 -179.42(16) . . . . ?
C18 C4 C5 C6 -176.68(17) . . . . ?
C21 N1 C1 C2 -1.0(3) . . . . ?
C21 N1 C1 C6 174.82(17) . . . . ?
C21 N1 C8 C7 -174.63(16) . . . . ?
C21 N1 C8 C9 8.0(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C21 C25 C26 C24 -1.6(3) . . . . ?
C22 C21 C25 C26 2.2(3) . . . . ?
C22 C23 C24 C26 1.9(3) . . . . ?
C22 C23 C24 C27 -179.40(16) . . . . ?
C23 C24 C26 C25 -0.4(3) . . . . ?
C23 C24 C27 O1 -9.5(3) . . . . ?
C23 C24 C27 C27 168.14(16) . . . 2_655 ?
C25 C21 C22 C23 -0.8(3) . . . . ?
C26 C24 C27 O1 169.16(17) . . . . ?
C26 C24 C27 C27 -13.2(2) . . . 2_655 ?
C27 C24 C26 C25 -179.12(16) . . . . ?

_olex2_date_sample_data_collection 2023-08-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_tpco-pick
_database_code_depnum_ccdc_archive 'CCDC 2386549'
loop_
_audit_author_name
_audit_author_address
'yiyang cao'
;Capital Normal University
China
;
_audit_update_record             
;
2025-09-01 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-01-27
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H28 N O)'
_chemical_formula_sum            'C54 H56 N2 O2'
_chemical_formula_weight         765.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0562(4)
_cell_length_b                   11.3540(2)
_cell_length_c                   41.8928(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.668(2)
_cell_angle_gamma                90
_cell_volume                     9404.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13770
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      74.0170
_cell_measurement_theta_min      4.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            31975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -34.00   0.50    0.60    -- -104.00  77.00  30.00  132
  2  ω    -41.00  24.00   0.50    0.30    --  -48.13  38.00  30.00  130
  3  ω    -13.00  13.00   0.50    0.30    --  -48.13  19.00   0.00   52
  4  ω    -64.00 -39.00   0.50    0.60    -- -104.00  57.00 120.00   50
  5  ω    -25.00  26.00   0.50    0.30    --  -48.13  19.00 -90.00  102
  6  ω    -64.00 -36.00   0.50    0.60    -- -104.00  57.00 -90.00   56
  7  ω   -101.00 -48.00   0.50    0.60    -- -104.00 103.00 -87.00  106
  8  ω    -80.00 -47.00   0.50    0.30    --  -48.13 103.00 -87.00   66
  9  ω    -44.00   6.00   0.50    0.30    --  -48.13 103.00 -87.00  100
 10  ω   -169.00 -95.00   0.50    0.60    -- -104.00 -38.00-180.00  148
 11  ω   -152.00-101.00   0.50    0.60    -- -104.00-103.00 170.00  102
 12  ω     43.00  68.00   0.50    0.60    --  104.75 -57.00-120.00   50
 13  ω     33.00  65.00   0.50    0.60    --  104.75 -57.00-180.00   64
 14  ω     35.00  66.00   0.50    0.60    --  104.75 -57.00-150.00   62
 15  ω     33.00  58.00   0.50    0.60    --  104.75 -57.00 -60.00   50
 16  ω     40.00  65.00   0.50    0.60    --  104.75 -57.00 -30.00   50
 17  ω     41.00  66.00   0.50    0.60    --  104.75 -57.00   0.00   50
 18  ω     33.00  59.00   0.50    0.60    --  104.75 -57.00  60.00   52
 19  ω      9.00  39.00   0.50    0.30    --   48.13-103.00 170.00   60
 20  ω     56.00  82.00   0.50    0.60    --  104.75-103.00 170.00   52
 21  ω     45.00  97.00   0.50    0.60    --  104.75 -99.00-150.00  104
 22  ω     36.00  97.00   0.50    0.60    --  104.75 -99.00-180.00  122
 23  ω     39.00 120.00   0.50    0.30    --   48.13  38.00-180.00  162
 24  ω    116.00 161.00   0.50    0.60    --  104.75 103.00 -87.00   90
 25  ω    133.00 177.00   0.50    0.60    --  104.75  38.00   0.00   88
 26  ω     98.00 124.00   0.50    0.60    --  104.75  38.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392264000
_diffrn_orient_matrix_UB_12      -0.0967358000
_diffrn_orient_matrix_UB_13      0.0147852000
_diffrn_orient_matrix_UB_21      0.0151400000
_diffrn_orient_matrix_UB_22      -0.0874369000
_diffrn_orient_matrix_UB_23      -0.0259895000
_diffrn_orient_matrix_UB_31      0.0655700000
_diffrn_orient_matrix_UB_32      -0.0376747000
_diffrn_orient_matrix_UB_33      0.0223115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6579
_reflns_number_total             8282
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1261
_refine_ls_restrained_S_all      1.756
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3952
_refine_ls_wR_factor_ref         0.4112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-C0
 2.54 with sigma of 0.01
 C26-C24 \\sim C26-C0
 with sigma of 0.02
 C21-C22 \\sim C21-C59
 with sigma of 0.02
 C26-C25 \\sim C26-C61
 with sigma of 0.02
 C26-C27 \\sim C26-C62
 with sigma of 0.02
 C21-C20 \\sim C21-C58
 with sigma of 0.02
 C21-C23 \\sim C21-C4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C59 \\sim C20 \\sim C58 \\sim C21 \\sim C22 \\sim C4A \\sim C23: within 2A with
sigma of 0.0001 and sigma for terminal atoms of 0.006 within 2A
C26 \\sim C61 \\sim C25 \\sim C24 \\sim C0 \\sim C27 \\sim C62: within 2A with
sigma of 0.0004 and sigma for terminal atoms of 0.0008 within 2A
Uanis(C26) = Uanis(C62) = Uanis(C61) = Uanis(C0) = Uanis(C27)
4. Rigid body (RIGU) restrains
 C25, N1, C12, C13, C1, C7, C11, C17, C14, C6, C2, C8, C10, C18, C15, C5, C3,
 C9, C16, C4, C26, C19, C21, C24, C27, C61, C62, C0, O1, C20, C22, C23, C58,
 C4A, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C61, C26, C62, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C21, C59, N1, C12, C13, C1, C7, C11, C17, C14, C6, C2, C8, H11, C10, H17, C18,
  H14, C15, C5, H2, C3, H8, C9, H10, C16, H18, H15, H5, C4, H3, C26, C19, C24,
 C25, C27, C61, C62, C0, O1, C20, C22, C23, C58, C4A, H24A, H24B, H24C, H25A,
 H25B, H25C, H27A, H27B, H27C, H61A, H61B, H61C, H62A, H62B, H62C, H0A, H0B,
 H0C, H20A, H20B, H20C, H22A, H22B, H22C, H23A, H23B, H23C, H58A, H58B, H58C,
 H4AA, H4AB, H4AC, H59A, H59B, H59C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
5. Others
 Sof(C01K)=Sof(H01K)=Sof(C01L)=Sof(C01Q)=Sof(H01Q)=Sof(C60)=Sof(H60)=Sof(C57)=
 Sof(C56)=Sof(H56)=1-FVAR(1)
 Sof(C48)=Sof(C51)=Sof(C53)=Sof(H53)=Sof(C52)=Sof(H52)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Fixed Sof: O2(0.5) C55(0.5) C54(0.5) O3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C34(H34), C39(H39), C2(H2), C5(H5), C11(H11), C33(H33), C10(H10),
 C3(H3), C37(H37), C17(H17), C18(H18), C15(H15), C14(H14), C43(H43), C42(H42),
 C53(H53), C52(H52), C49(H49), C50(H50), C01K(H01K), C01Q(H01Q), C60(H60),
 C56(H56)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C44(H44A,H44B,
 H44C), C28(H28A,H28B,H28C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C25(H25A,
 H25B,H25C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C0(H0A,H0B,H0C),
  C58(H58A,H58B,H58C), C4A(H4AA,H4AB,H4AC), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26162(14) 0.7534(2) 0.67236(6) 0.0803(7) Uani 1 1 d . . . . .
C7 C 0.19041(15) 0.6047(3) 0.65144(7) 0.0737(7) Uani 1 1 d . . . . .
N2 N 0.37234(18) 0.2393(3) 0.62909(7) 0.0997(10) Uani 1 1 d . . . . .
O1 O 0.45123(17) 1.0772(3) 0.77485(10) 0.1417(14) Uani 1 1 d . . . . .
C12 C 0.24447(15) 0.6350(3) 0.67654(7) 0.0745(7) Uani 1 1 d . . . . .
C8 C 0.16391(16) 0.4916(3) 0.65080(9) 0.0805(8) Uani 1 1 d . . . . .
H8 H 0.128778 0.470522 0.634365 0.097 Uiso 1 1 calc R U . . .
C36 C 0.29400(16) 0.2011(3) 0.58438(7) 0.0763(8) Uani 1 1 d . . . . .
C6 C 0.17539(15) 0.7076(3) 0.63126(7) 0.0743(7) Uani 1 1 d . . . . .
C13 C 0.31206(16) 0.8176(3) 0.69277(8) 0.0791(8) Uani 1 1 d . . . . .
C1 C 0.21924(15) 0.7964(3) 0.64491(8) 0.0749(7) Uani 1 1 d . . . . .
C38 C 0.33332(16) 0.0969(3) 0.59260(8) 0.0807(8) Uani 1 1 d . . . . .
C34 C 0.2909(2) 0.3984(3) 0.60638(9) 0.0899(10) Uani 1 1 d . . . . .
H34 H 0.306589 0.454683 0.621966 0.108 Uiso 1 1 calc R U . . .
C39 C 0.33127(17) -0.0168(3) 0.57950(9) 0.0860(9) Uani 1 1 d . . . . .
H39 H 0.299429 -0.034230 0.561300 0.103 Uiso 1 1 calc R U . . .
C2 C 0.21801(18) 0.9075(3) 0.63113(9) 0.0846(8) Uani 1 1 d . . . . .
H2 H 0.247988 0.965933 0.639994 0.101 Uiso 1 1 calc R U . . .
C5 C 0.12836(17) 0.7312(3) 0.60377(8) 0.0826(8) Uani 1 1 d . . . . .
H5 H 0.098407 0.672856 0.594800 0.099 Uiso 1 1 calc R U . . .
C35 C 0.31909(17) 0.2875(3) 0.60733(7) 0.0807(9) Uani 1 1 d . . . . .
C11 C 0.26956(18) 0.5555(3) 0.70038(8) 0.0844(8) Uani 1 1 d . . . . .
H11 H 0.304340 0.576043 0.717046 0.101 Uiso 1 1 calc R U . . .
C9 C 0.18900(18) 0.4098(3) 0.67424(9) 0.0844(8) Uani 1 1 d . . . . .
C33 C 0.23874(19) 0.4227(3) 0.58155(9) 0.0883(9) Uani 1 1 d . . . . .
H33 H 0.219549 0.497492 0.580565 0.106 Uiso 1 1 calc R U . . .
C16 C 0.41078(17) 0.9474(3) 0.73159(9) 0.0842(8) Uani 1 1 d . . . . .
C19 C 0.4640(2) 1.0135(3) 0.75349(11) 0.0992(11) Uani 1 1 d . . . . .
C10 C 0.24153(18) 0.4448(3) 0.69873(9) 0.0886(8) Uani 1 1 d . . . . .
H10 H 0.258293 0.390485 0.714684 0.106 Uiso 1 1 calc R U . . .
C4 C 0.12607(19) 0.8438(3) 0.58946(9) 0.0916(9) Uani 1 1 d . . . . .
C3 C 0.17107(19) 0.9281(3) 0.60400(9) 0.0895(9) Uani 1 1 d . . . . .
H3 H 0.169299 1.002850 0.594831 0.107 Uiso 1 1 calc R U . . .
C32 C 0.21310(17) 0.3413(3) 0.55775(9) 0.0859(9) Uani 1 1 d . . . . .
C37 C 0.24081(17) 0.2291(3) 0.55967(8) 0.0805(8) Uani 1 1 d . . . . .
H37 H 0.223842 0.172428 0.544423 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3756(2) -0.1040(4) 0.59303(11) 0.0975(11) Uani 1 1 d . . . . .
C17 C 0.29430(18) 0.9140(3) 0.70980(9) 0.0914(10) Uani 1 1 d . . . . .
H17 H 0.249146 0.935858 0.708048 0.110 Uiso 1 1 calc R U . . .
C18 C 0.34387(18) 0.9774(4) 0.72938(10) 0.0983(11) Uani 1 1 d . . . . .
H18 H 0.331811 1.041073 0.741184 0.118 Uiso 1 1 calc R U . . .
C29 C 0.1549(2) 0.3770(4) 0.53025(11) 0.1068(12) Uani 1 1 d . . . . .
C41 C 0.3810(2) 0.1215(4) 0.62041(10) 0.1026(12) Uani 1 1 d . . . . .
O2 O 0.3741(2) 0.4631(5) 0.77708(12) 0.0941(14) Uani 0.5 1 d . . P A 1
C15 C 0.42814(18) 0.8485(3) 0.71579(11) 0.0983(11) Uani 1 1 d . . . . .
H15 H 0.473357 0.826897 0.717668 0.118 Uiso 1 1 calc R U . . .
C45 C 0.3743(2) -0.2280(4) 0.57926(12) 0.1063(12) Uani 1 1 d . . . . .
C26 C 0.1578(2) 0.2848(4) 0.67366(13) 0.1129(2) Uani 1 1 d D U . . .
C14 C 0.37869(19) 0.7809(3) 0.69708(10) 0.0946(10) Uani 1 1 d . . . . .
H14 H 0.390259 0.711531 0.687541 0.113 Uiso 1 1 calc R U . . .
C21 C 0.0744(3) 0.8718(5) 0.55930(14) 0.1400(15) Uani 1 1 d D U . . .
C48 C 0.3926(5) 0.3095(7) 0.6594(2) 0.0674(18) Uani 0.488(6) 1 d . . P A 1
C43 C 0.4219(2) -0.0707(5) 0.62131(15) 0.1287(18) Uani 1 1 d . . . . .
H43 H 0.452058 -0.127613 0.630955 0.154 Uiso 1 1 calc R U . . .
C42 C 0.4251(3) 0.0366(5) 0.63508(15) 0.139(2) Uani 1 1 d . . . . .
H42 H 0.455892 0.052990 0.653748 0.166 Uiso 1 1 calc R U . . .
C24 C 0.1006(4) 0.2791(7) 0.6905(2) 0.1131(4) Uani 0.618(6) 1 d D U P B 1
H24A H 0.070879 0.216732 0.681543 0.170 Uiso 0.618(6) 1 calc R U P B 1
H24B H 0.076606 0.352631 0.688038 0.170 Uiso 0.618(6) 1 calc R U P B 1
H24C H 0.116208 0.264228 0.713061 0.170 Uiso 0.618(6) 1 calc R U P B 1
C51 C 0.4358(3) 0.4336(6) 0.71687(18) 0.0663(15) Uani 0.488(6) 1 d . . P A 1
C31 C 0.1764(3) 0.4825(6) 0.51187(15) 0.153(2) Uani 1 1 d . . . . .
H31A H 0.197177 0.540542 0.527019 0.230 Uiso 1 1 calc R U . . .
H31B H 0.137446 0.516001 0.498523 0.230 Uiso 1 1 calc R U . . .
H31C H 0.208204 0.457381 0.498490 0.230 Uiso 1 1 calc R U . . .
C30 C 0.1404(3) 0.2821(6) 0.50410(17) 0.159(3) Uani 1 1 d . . . . .
H30A H 0.180560 0.267362 0.495091 0.239 Uiso 1 1 calc R U . . .
H30B H 0.104950 0.308466 0.487320 0.239 Uiso 1 1 calc R U . . .
H30C H 0.126579 0.210899 0.513490 0.239 Uiso 1 1 calc R U . . .
C53 C 0.3905(3) 0.2575(5) 0.68948(15) 0.0691(15) Uani 0.488(6) 1 d . . P A 1
H53 H 0.374340 0.181126 0.690565 0.083 Uiso 0.488(6) 1 calc R U P A 1
C44 C 0.3838(5) -0.3203(5) 0.60492(19) 0.168(3) Uani 1 1 d . . . . .
H44A H 0.378608 -0.396730 0.595028 0.251 Uiso 1 1 calc R U . . .
H44B H 0.350572 -0.310139 0.618745 0.251 Uiso 1 1 calc R U . . .
H44C H 0.428236 -0.313395 0.617501 0.251 Uiso 1 1 calc R U . . .
C28 C 0.0926(3) 0.4054(8) 0.54472(19) 0.170(3) Uani 1 1 d . . . . .
H28A H 0.089191 0.351310 0.561983 0.255 Uiso 1 1 calc R U . . .
H28B H 0.053126 0.398591 0.528320 0.255 Uiso 1 1 calc R U . . .
H28C H 0.095881 0.484364 0.553035 0.255 Uiso 1 1 calc R U . . .
C47 C 0.4307(4) -0.2403(7) 0.5589(2) 0.166(3) Uani 1 1 d . . . . .
H47A H 0.473744 -0.226707 0.572297 0.249 Uiso 1 1 calc R U . . .
H47B H 0.423948 -0.183589 0.541621 0.249 Uiso 1 1 calc R U . . .
H47C H 0.429800 -0.318219 0.549921 0.249 Uiso 1 1 calc R U . . .
C55 C 0.4337(3) 0.4572(5) 0.77659(14) 0.0722(14) Uani 0.5 1 d . . P A 1
C52 C 0.4126(3) 0.3202(5) 0.71767(13) 0.0695(16) Uani 0.488(6) 1 d . . P A 1
H52 H 0.411554 0.284590 0.737575 0.083 Uiso 0.488(6) 1 calc R U P A 1
C49 C 0.4176(3) 0.4243(6) 0.65860(15) 0.0764(17) Uani 0.488(6) 1 d . . P A 1
H49 H 0.418072 0.460400 0.638708 0.092 Uiso 0.488(6) 1 calc R U P A 1
C50 C 0.4411(3) 0.4834(6) 0.68605(16) 0.0747(17) Uani 0.488(6) 1 d . . P A 1
H50 H 0.460942 0.557034 0.684959 0.090 Uiso 0.488(6) 1 calc R U P A 1
C46 C 0.3070(3) -0.2538(6) 0.5566(2) 0.174(3) Uani 1 1 d . . . . .
H46A H 0.308863 -0.330658 0.547255 0.262 Uiso 1 1 calc R U . . .
H46B H 0.299654 -0.195850 0.539692 0.262 Uiso 1 1 calc R U . . .
H46C H 0.270474 -0.250949 0.568773 0.262 Uiso 1 1 calc R U . . .
C54 C 0.4554(3) 0.5044(5) 0.74653(15) 0.0769(15) Uani 0.5 1 d . . P A 1
C01K C 0.4593(4) 0.3405(8) 0.82682(18) 0.099(2) Uani 0.512(6) 1 d . . P A 2
H01K H 0.413223 0.333818 0.827242 0.119 Uiso 0.512(6) 1 calc R U P A 2
C01L C 0.4816(3) 0.4038(5) 0.80231(14) 0.0729(16) Uani 0.512(6) 1 d . . P A 2
C25 C 0.2114(4) 0.1910(6) 0.6799(2) 0.1131(4) Uani 0.618(6) 1 d D U P B 1
H25A H 0.236445 0.200109 0.701402 0.170 Uiso 0.618(6) 1 calc R U P B 1
H25B H 0.241478 0.198252 0.664464 0.170 Uiso 0.618(6) 1 calc R U P B 1
H25C H 0.190414 0.114723 0.677880 0.170 Uiso 0.618(6) 1 calc R U P B 1
C20 C 0.0403(7) 0.7668(9) 0.5438(3) 0.146(2) Uani 0.596(7) 1 d D U P C 1
H20A H 0.006861 0.740296 0.556081 0.220 Uiso 0.596(7) 1 calc R U P C 1
H20B H 0.072987 0.705527 0.543024 0.220 Uiso 0.596(7) 1 calc R U P C 1
H20C H 0.018869 0.786082 0.522200 0.220 Uiso 0.596(7) 1 calc R U P C 1
C27 C 0.1301(4) 0.2475(6) 0.63670(19) 0.1129(2) Uani 0.618(6) 1 d D U P B 1
H27A H 0.115911 0.166635 0.635998 0.169 Uiso 0.618(6) 1 calc R U P B 1
H27B H 0.165453 0.257017 0.624056 0.169 Uiso 0.618(6) 1 calc R U P B 1
H27C H 0.092414 0.296587 0.628036 0.169 Uiso 0.618(6) 1 calc R U P B 1
C22 C 0.0342(6) 0.9785(10) 0.5649(3) 0.149(2) Uani 0.596(7) 1 d D U P C 1
H22A H 0.003356 0.997240 0.545481 0.224 Uiso 0.596(7) 1 calc R U P C 1
H22B H 0.064164 1.043723 0.570816 0.224 Uiso 0.596(7) 1 calc R U P C 1
H22C H 0.009127 0.962960 0.582092 0.224 Uiso 0.596(7) 1 calc R U P C 1
C01Q C 0.5056(3) 0.2873(7) 0.85058(17) 0.089(2) Uani 0.512(6) 1 d . . P A 2
H01Q H 0.490171 0.252601 0.868092 0.107 Uiso 0.512(6) 1 calc R U P A 2
C23 C 0.1186(6) 0.9105(10) 0.5322(2) 0.149(2) Uani 0.596(7) 1 d D U P C 1
H23A H 0.147650 0.846682 0.528401 0.224 Uiso 0.596(7) 1 calc R U P C 1
H23B H 0.145514 0.978020 0.539729 0.224 Uiso 0.596(7) 1 calc R U P C 1
H23C H 0.088883 0.929687 0.512496 0.224 Uiso 0.596(7) 1 calc R U P C 1
C60 C 0.4029(4) 0.3429(8) 0.6753(2) 0.085(2) Uani 0.512(6) 1 d . . P A 2
H60 H 0.356851 0.342548 0.676184 0.102 Uiso 0.512(6) 1 calc R U P A 2
C57 C 0.4263(4) 0.2839(7) 0.65069(19) 0.0763(18) Uani 0.512(6) 1 d . . P A 2
C56 C 0.4485(3) 0.4045(8) 0.6993(2) 0.086(2) Uani 0.512(6) 1 d . . P A 2
H56 H 0.432466 0.444599 0.715855 0.103 Uiso 0.512(6) 1 calc R U P A 2
O3 O 0.4840(6) 0.5984(4) 0.7466(3) 0.107(3) Uani 0.5 1 d . . P A 1
C61 C 0.1986(5) 0.2140(10) 0.7045(3) 0.1129(2) Uani 0.382(6) 1 d D U P B 2
H61A H 0.245663 0.210086 0.702768 0.169 Uiso 0.382(6) 1 calc R U P B 2
H61B H 0.180732 0.135658 0.704921 0.169 Uiso 0.382(6) 1 calc R U P B 2
H61C H 0.193542 0.254323 0.724102 0.169 Uiso 0.382(6) 1 calc R U P B 2
C62 C 0.1781(7) 0.2140(9) 0.6481(3) 0.1129(2) Uani 0.382(6) 1 d D U P B 2
H62A H 0.163884 0.134020 0.650109 0.169 Uiso 0.382(6) 1 calc R U P B 2
H62B H 0.226427 0.216555 0.649784 0.169 Uiso 0.382(6) 1 calc R U P B 2
H62C H 0.157475 0.244640 0.627405 0.169 Uiso 0.382(6) 1 calc R U P B 2
C0 C 0.0866(5) 0.3019(11) 0.6776(4) 0.1129(2) Uani 0.382(6) 1 d D U P B 2
H0A H 0.085138 0.332282 0.698897 0.169 Uiso 0.382(6) 1 calc R U P B 2
H0B H 0.063261 0.227814 0.674955 0.169 Uiso 0.382(6) 1 calc R U P B 2
H0C H 0.065246 0.356635 0.661679 0.169 Uiso 0.382(6) 1 calc R U P B 2
C58 C 0.0731(11) 0.7868(15) 0.5323(4) 0.146(2) Uani 0.404(7) 1 d D U P C 2
H58A H 0.059452 0.710832 0.539004 0.219 Uiso 0.404(7) 1 calc R U P C 2
H58B H 0.117368 0.781180 0.526639 0.219 Uiso 0.404(7) 1 calc R U P C 2
H58C H 0.041527 0.813256 0.513937 0.219 Uiso 0.404(7) 1 calc R U P C 2
C4A C 0.0763(9) 0.9968(12) 0.5450(4) 0.148(2) Uani 0.404(7) 1 d D U P C 2
H4AA H 0.055093 0.995881 0.522657 0.221 Uiso 0.404(7) 1 calc R U P C 2
H4AB H 0.122458 1.021885 0.546509 0.221 Uiso 0.404(7) 1 calc R U P C 2
H4AC H 0.052596 1.050232 0.556836 0.221 Uiso 0.404(7) 1 calc R U P C 2
C59 C 0.0021(7) 0.8731(15) 0.5696(3) 0.148(2) Uani 0.404(7) 1 d D U P C 2
H59A H -0.031470 0.892308 0.551200 0.222 Uiso 0.404(7) 1 calc R U P C 2
H59B H 0.001254 0.931025 0.586261 0.222 Uiso 0.404(7) 1 calc R U P C 2
H59C H -0.007450 0.796895 0.577690 0.222 Uiso 0.404(7) 1 calc R U P C 2


_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 C12 1.405(4) . ?
N1 C13 1.413(4) . ?
N1 C1 1.399(4) . ?
C7 C12 1.420(4) . ?
C7 C8 1.389(5) . ?
C7 C6 1.443(5) . ?
N2 C35 1.394(5) . ?
N2 C41 1.404(6) . ?
N2 C48 1.498(10) . ?
N2 C57 1.385(7) . ?
O1 C19 1.211(5) . ?
C12 C11 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(5) . ?
C36 C38 1.432(5) . ?
C36 C35 1.405(4) . ?
C36 C37 1.393(4) . ?
C6 C1 1.396(4) . ?
C6 C5 1.387(4) . ?
C13 C17 1.385(5) . ?
C13 C14 1.383(5) . ?
C1 C2 1.385(5) . ?
C38 C39 1.401(5) . ?
C38 C41 1.405(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C34 C33 1.374(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.410(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(5) . ?
C9 C10 1.399(5) . ?
C9 C26 1.550(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.394(5) . ?
C16 C19 1.488(5) . ?
C16 C18 1.373(5) . ?
C16 C15 1.378(5) . ?
C19 C19 1.522(9) 2_656 ?
C10 H10 0.9300 . ?
C4 C3 1.384(5) . ?
C4 C21 1.527(6) . ?
C3 H3 0.9300 . ?
C32 C37 1.386(5) . ?
C32 C29 1.550(5) . ?
C37 H37 0.9300 . ?
C40 C45 1.520(6) . ?
C40 C43 1.428(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C29 C31 1.525(8) . ?
C29 C30 1.529(8) . ?
C29 C28 1.513(8) . ?
C41 C42 1.381(6) . ?
O2 C55 1.201(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(5) . ?
C45 C44 1.490(8) . ?
C45 C47 1.535(8) . ?
C45 C46 1.542(8) . ?
C26 C24 1.446(9) . ?
C26 C25 1.504(8) . ?
C26 C27 1.611(9) . ?
C26 C61 1.622(11) . ?
C26 C62 1.452(12) . ?
C26 C0 1.477(11) . ?
C14 H14 0.9300 . ?
C21 C20 1.470(11) . ?
C21 C22 1.497(11) . ?
C21 C23 1.612(13) . ?
C21 C58 1.482(14) . ?
C21 C4A 1.543(15) . ?
C21 C59 1.583(15) . ?
C48 C53 1.397(11) . ?
C48 C49 1.399(10) . ?
C43 H43 0.9300 . ?
C43 C42 1.345(8) . ?
C42 H42 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C51 C52 1.372(9) . ?
C51 C50 1.430(10) . ?
C51 C54 1.477(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.386(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C55 C54 1.499(10) . ?
C52 H52 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.347(9) . ?
C50 H50 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C54 O3 1.211(9) . ?
C54 O3 1.606(10) 2_656 ?
C01K H01K 0.9300 . ?
C01K C01L 1.388(10) . ?
C01K C01Q 1.381(9) . ?
C01L C56 1.415(9) 2_656 ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01Q C57 1.377(12) 2_656 ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C57 1.375(11) . ?
C60 C56 1.425(14) . ?
C56 H56 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 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
C12 N1 C13 125.7(3) . . ?
C1 N1 C12 108.0(2) . . ?
C1 N1 C13 126.3(3) . . ?
C12 C7 C6 107.2(3) . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 C6 134.1(3) . . ?
C35 N2 C41 108.6(3) . . ?
C35 N2 C48 114.5(4) . . ?
C41 N2 C48 134.4(4) . . ?
C57 N2 C35 135.4(4) . . ?
C57 N2 C41 113.6(5) . . ?
N1 C12 C7 108.1(3) . . ?
C11 C12 N1 130.5(3) . . ?
C11 C12 C7 121.3(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C35 C36 C38 107.0(3) . . ?
C37 C36 C38 133.6(3) . . ?
C37 C36 C35 119.4(3) . . ?
C1 C6 C7 106.8(3) . . ?
C5 C6 C7 133.5(3) . . ?
C5 C6 C1 119.6(3) . . ?
C17 C13 N1 120.0(3) . . ?
C14 C13 N1 120.1(3) . . ?
C14 C13 C17 119.8(3) . . ?
C6 C1 N1 109.8(3) . . ?
C2 C1 N1 128.8(3) . . ?
C2 C1 C6 121.4(3) . . ?
C39 C38 C36 133.5(3) . . ?
C39 C38 C41 118.6(3) . . ?
C41 C38 C36 107.8(3) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.5(3) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
N2 C35 C36 108.7(3) . . ?
C34 C35 N2 130.0(3) . . ?
C34 C35 C36 121.3(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 H11 121.1 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 C26 120.4(4) . . ?
C10 C9 C26 121.6(3) . . ?
C34 C33 H33 118.3 . . ?
C34 C33 C32 123.4(4) . . ?
C32 C33 H33 118.3 . . ?
C18 C16 C19 120.5(3) . . ?
C18 C16 C15 119.6(3) . . ?
C15 C16 C19 119.6(3) . . ?
O1 C19 C16 122.6(4) . . ?
O1 C19 C19 117.9(3) . 2_656 ?
C16 C19 C19 119.2(4) . 2_656 ?
C11 C10 C9 123.3(3) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C5 C4 C21 120.6(4) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C21 121.5(4) . . ?
C2 C3 C4 123.6(3) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C33 C32 C29 120.0(3) . . ?
C37 C32 C33 118.2(3) . . ?
C37 C32 C29 121.9(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 C36 120.1(3) . . ?
C32 C37 H37 119.9 . . ?
C39 C40 C45 122.5(4) . . ?
C39 C40 C43 115.7(4) . . ?
C43 C40 C45 121.9(4) . . ?
C13 C17 H17 120.1 . . ?
C18 C17 C13 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C18 C17 120.6(3) . . ?
C16 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C31 C29 C32 109.8(4) . . ?
C31 C29 C30 103.2(5) . . ?
C30 C29 C32 112.1(4) . . ?
C28 C29 C32 109.1(4) . . ?
C28 C29 C31 111.0(5) . . ?
C28 C29 C30 111.5(5) . . ?
N2 C41 C38 107.9(3) . . ?
C42 C41 N2 130.3(4) . . ?
C42 C41 C38 121.7(4) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C40 C45 C47 109.1(4) . . ?
C40 C45 C46 111.6(4) . . ?
C44 C45 C40 112.7(5) . . ?
C44 C45 C47 108.7(5) . . ?
C44 C45 C46 107.6(5) . . ?
C47 C45 C46 106.9(6) . . ?
C9 C26 C27 109.2(4) . . ?
C9 C26 C61 107.0(5) . . ?
C24 C26 C9 112.6(4) . . ?
C24 C26 C25 119.1(5) . . ?
C24 C26 C27 106.5(6) . . ?
C25 C26 C9 111.7(4) . . ?
C25 C26 C27 95.9(5) . . ?
C62 C26 C9 110.8(6) . . ?
C62 C26 C61 98.5(8) . . ?
C62 C26 C0 123.6(9) . . ?
C0 C26 C9 105.8(6) . . ?
C0 C26 C61 110.0(7) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C4 C21 C23 105.2(5) . . ?
C4 C21 C4A 117.1(7) . . ?
C4 C21 C59 107.5(7) . . ?
C20 C21 C4 113.4(5) . . ?
C20 C21 C22 120.2(8) . . ?
C20 C21 C23 100.4(8) . . ?
C22 C21 C4 110.3(5) . . ?
C22 C21 C23 105.4(8) . . ?
C58 C21 C4 114.7(7) . . ?
C58 C21 C4A 107.5(11) . . ?
C58 C21 C59 108.3(11) . . ?
C4A C21 C59 100.4(10) . . ?
C53 C48 N2 119.7(6) . . ?
C49 C48 N2 121.4(7) . . ?
C49 C48 C53 118.8(8) . . ?
C40 C43 H43 117.5 . . ?
C42 C43 C40 125.0(4) . . ?
C42 C43 H43 117.5 . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.4(4) . . ?
C43 C42 H42 121.3 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C52 C51 C50 118.1(6) . . ?
C52 C51 C54 122.3(6) . . ?
C50 C51 C54 119.7(6) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.8(6) . . ?
C52 C53 H53 120.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C55 C54 115.2(5) . . ?
C51 C52 C53 121.5(6) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.4(6) . . ?
C49 C50 H50 119.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C54 C55 116.0(5) . . ?
C51 C54 O3 126.7(8) . 2_656 ?
C55 C54 O3 114.0(7) . 2_656 ?
O3 C54 C51 122.8(9) . . ?
O3 C54 C55 121.1(9) . . ?
O3 C54 O3 21.6(5) . 2_656 ?
C01L C01K H01K 120.1 . . ?
C01Q C01K H01K 120.1 . . ?
C01Q C01K C01L 119.9(7) . . ?
C01K C01L C56 118.9(6) . 2_656 ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C01K C01Q H01Q 118.8 . . ?
C57 C01Q H01Q 118.8 2_656 . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C57 C60 H60 119.7 . . ?
C57 C60 C56 120.6(7) . . ?
C56 C60 H60 119.7 . . ?
N2 C57 C01Q 131.0(8) . 2_656 ?
C60 C57 N2 109.9(8) . . ?
C01L C56 C60 119.1(8) 2_656 . ?
C01L C56 H56 120.5 2_656 . ?
C60 C56 H56 120.4 . . ?
C26 C61 H61A 109.4 . . ?
C26 C61 H61B 109.5 . . ?
C26 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C26 C62 H62A 109.5 . . ?
C26 C62 H62B 109.6 . . ?
C26 C62 H62C 109.4 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C0 H0A 109.4 . . ?
C26 C0 H0B 109.5 . . ?
C26 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C21 C58 H58A 109.5 . . ?
C21 C58 H58B 109.4 . . ?
C21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C4A H4AA 109.5 . . ?
C21 C4A H4AB 109.5 . . ?
C21 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C21 C59 H59A 109.5 . . ?
C21 C59 H59B 109.5 . . ?
C21 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C12 C11 C10 178.2(3) . . . . ?
N1 C13 C17 C18 -179.1(4) . . . . ?
N1 C13 C14 C15 176.5(4) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C7 C12 C11 C10 1.4(5) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C26 178.6(3) . . . . ?
C7 C6 C1 N1 0.9(4) . . . . ?
C7 C6 C1 C2 179.8(3) . . . . ?
C7 C6 C5 C4 179.5(3) . . . . ?
N2 C41 C42 C43 179.6(5) . . . . ?
N2 C48 C53 C52 176.6(6) . . . . ?
N2 C48 C49 C50 -174.3(7) . . . . ?
C12 N1 C13 C17 -116.2(4) . . . . ?
C12 N1 C13 C14 60.5(5) . . . . ?
C12 N1 C1 C6 -0.3(4) . . . . ?
C12 N1 C1 C2 -179.1(3) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C12 C7 C6 C1 -1.1(3) . . . . ?
C12 C7 C6 C5 -179.5(3) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?
C8 C7 C12 N1 -179.1(3) . . . . ?
C8 C7 C12 C11 -1.5(5) . . . . ?
C8 C7 C6 C1 178.9(3) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C8 C9 C26 C24 -86.9(6) . . . . ?
C8 C9 C26 C25 135.9(5) . . . . ?
C8 C9 C26 C27 31.1(6) . . . . ?
C8 C9 C26 C61 -179.4(6) . . . . ?
C8 C9 C26 C62 74.3(8) . . . . ?
C8 C9 C26 C0 -62.0(7) . . . . ?
C36 C38 C39 C40 -178.5(4) . . . . ?
C36 C38 C41 N2 -0.9(4) . . . . ?
C36 C38 C41 C42 177.7(5) . . . . ?
C6 C7 C12 N1 1.0(3) . . . . ?
C6 C7 C12 C11 178.5(3) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C6 C5 C4 C21 -179.7(4) . . . . ?
C13 N1 C12 C7 178.5(3) . . . . ?
C13 N1 C12 C11 1.3(6) . . . . ?
C13 N1 C1 C6 -179.3(3) . . . . ?
C13 N1 C1 C2 2.0(6) . . . . ?
C13 C17 C18 C16 1.4(7) . . . . ?
C1 N1 C12 C7 -0.4(3) . . . . ?
C1 N1 C12 C11 -177.6(3) . . . . ?
C1 N1 C13 C17 62.6(5) . . . . ?
C1 N1 C13 C14 -120.8(4) . . . . ?
C1 C6 C5 C4 1.3(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C38 C36 C35 N2 0.2(4) . . . . ?
C38 C36 C35 C34 -178.9(3) . . . . ?
C38 C36 C37 C32 -178.9(4) . . . . ?
C38 C39 C40 C45 179.9(4) . . . . ?
C38 C39 C40 C43 1.3(6) . . . . ?
C38 C41 C42 C43 1.4(8) . . . . ?
C34 C33 C32 C37 1.4(6) . . . . ?
C34 C33 C32 C29 -179.0(4) . . . . ?
C39 C38 C41 N2 -179.0(3) . . . . ?
C39 C38 C41 C42 -0.4(6) . . . . ?
C39 C40 C45 C44 -138.8(5) . . . . ?
C39 C40 C45 C47 100.4(5) . . . . ?
C39 C40 C45 C46 -17.6(7) . . . . ?
C39 C40 C43 C42 -0.3(8) . . . . ?
C5 C6 C1 N1 179.6(3) . . . . ?
C5 C6 C1 C2 -1.6(5) . . . . ?
C5 C4 C3 C2 0.9(6) . . . . ?
C5 C4 C21 C20 -12.4(10) . . . . ?
C5 C4 C21 C22 125.7(8) . . . . ?
C5 C4 C21 C23 -121.2(6) . . . . ?
C5 C4 C21 C58 -51.6(13) . . . . ?
C5 C4 C21 C4A -179.1(10) . . . . ?
C5 C4 C21 C59 68.9(8) . . . . ?
C35 N2 C41 C38 1.0(4) . . . . ?
C35 N2 C41 C42 -177.4(5) . . . . ?
C35 N2 C48 C53 121.5(7) . . . . ?
C35 N2 C48 C49 -62.4(9) . . . . ?
C35 N2 C57 C01Q -106.7(10) . . . 2_656 ?
C35 N2 C57 C60 66.4(9) . . . . ?
C35 C36 C38 C39 178.1(4) . . . . ?
C35 C36 C38 C41 0.5(4) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C35 C34 C33 C32 0.5(6) . . . . ?
C33 C34 C35 N2 179.1(4) . . . . ?
C33 C34 C35 C36 -2.1(5) . . . . ?
C33 C32 C37 C36 -1.7(5) . . . . ?
C33 C32 C29 C31 58.0(6) . . . . ?
C33 C32 C29 C30 172.1(5) . . . . ?
C33 C32 C29 C28 -63.8(6) . . . . ?
C16 C15 C14 C13 4.0(7) . . . . ?
C19 C16 C18 C17 -178.1(4) . . . . ?
C19 C16 C15 C14 175.4(4) . . . . ?
C10 C9 C26 C24 91.1(6) . . . . ?
C10 C9 C26 C25 -46.1(6) . . . . ?
C10 C9 C26 C27 -150.9(4) . . . . ?
C10 C9 C26 C61 -1.4(7) . . . . ?
C10 C9 C26 C62 -107.7(7) . . . . ?
C10 C9 C26 C0 116.0(7) . . . . ?
C3 C4 C21 C20 168.8(8) . . . . ?
C3 C4 C21 C22 -53.1(9) . . . . ?
C3 C4 C21 C23 60.1(6) . . . . ?
C3 C4 C21 C58 129.6(12) . . . . ?
C3 C4 C21 C4A 2.2(12) . . . . ?
C3 C4 C21 C59 -109.8(8) . . . . ?
C37 C36 C38 C39 -2.7(7) . . . . ?
C37 C36 C38 C41 179.6(4) . . . . ?
C37 C36 C35 N2 -179.1(3) . . . . ?
C37 C36 C35 C34 1.8(5) . . . . ?
C37 C32 C29 C31 -122.3(5) . . . . ?
C37 C32 C29 C30 -8.2(6) . . . . ?
C37 C32 C29 C28 115.8(5) . . . . ?
C40 C43 C42 C41 -1.0(10) . . . . ?
C17 C13 C14 C15 -6.9(6) . . . . ?
C18 C16 C19 O1 16.1(7) . . . . ?
C18 C16 C19 C19 -156.3(4) . . . 2_656 ?
C18 C16 C15 C14 1.6(6) . . . . ?
C29 C32 C37 C36 178.7(3) . . . . ?
C41 N2 C35 C36 -0.8(4) . . . . ?
C41 N2 C35 C34 178.2(4) . . . . ?
C41 N2 C48 C53 -37.8(12) . . . . ?
C41 N2 C48 C49 138.3(7) . . . . ?
C41 N2 C57 C01Q 53.4(9) . . . 2_656 ?
C41 N2 C57 C60 -133.6(6) . . . . ?
C41 C38 C39 C40 -1.0(5) . . . . ?
O2 C55 C54 C51 -70.9(7) . . . . ?
O2 C55 C54 O3 128.3(6) . . . 2_656 ?
O2 C55 C54 O3 105.2(8) . . . . ?
C15 C16 C19 O1 -157.7(5) . . . . ?
C15 C16 C19 C19 29.9(5) . . . 2_656 ?
C15 C16 C18 C17 -4.3(7) . . . . ?
C45 C40 C43 C42 -178.9(6) . . . . ?
C26 C9 C10 C11 -178.7(4) . . . . ?
C14 C13 C17 C18 4.2(6) . . . . ?
C21 C4 C3 C2 179.7(4) . . . . ?
C48 N2 C35 C36 -165.3(4) . . . . ?
C48 N2 C35 C34 13.7(6) . . . . ?
C48 N2 C41 C38 161.2(6) . . . . ?
C48 N2 C41 C42 -17.2(10) . . . . ?
C48 C53 C52 C51 0.9(10) . . . . ?
C48 C49 C50 C51 -5.2(11) . . . . ?
C43 C40 C45 C44 39.8(7) . . . . ?
C43 C40 C45 C47 -81.1(6) . . . . ?
C43 C40 C45 C46 161.0(6) . . . . ?
C53 C48 C49 C50 1.8(13) . . . . ?
C52 C51 C50 C49 6.4(10) . . . . ?
C52 C51 C54 C55 -13.7(9) . . . . ?
C52 C51 C54 O3 144.3(6) . . . 2_656 ?
C52 C51 C54 O3 170.3(8) . . . . ?
C49 C48 C53 C52 0.5(12) . . . . ?
C50 C51 C52 C53 -4.2(10) . . . . ?
C50 C51 C54 C55 166.5(6) . . . . ?
C50 C51 C54 O3 -35.5(9) . . . 2_656 ?
C50 C51 C54 O3 -9.5(11) . . . . ?
C54 C51 C52 C53 176.0(6) . . . . ?
C54 C51 C50 C49 -173.8(6) . . . . ?
C01L C01K C01Q C57 -6.9(13) . . . 2_656 ?
C01Q C01K C01L C56 5.2(12) . . . 2_656 ?
C57 N2 C35 C36 160.0(6) . . . . ?
C57 N2 C35 C34 -21.0(9) . . . . ?
C57 N2 C41 C38 -164.3(5) . . . . ?
C57 N2 C41 C42 17.3(8) . . . . ?
C57 C60 C56 C01L -0.3(13) . . . 2_656 ?
C56 C60 C57 N2 -175.3(7) . . . . ?
C56 C60 C57 C01Q -1.2(13) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.624

# start Validation Reply Form
_vrf_PLAT084_tpco-pick           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: We tried many times to obtain the high-quanlity crystals, 
but failed. In the crystal, it is thin and the high anlge of diffraction 
is weak, thus the wr2 value is beyond 0.36. 
However, the structure can be clearly determined. 
;
# end Validation Reply Form
