# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ybk-324-1
_database_code_depnum_ccdc_archive 'CCDC 2132309'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 N2 O'
_chemical_formula_sum            'C40 H38 N2 O'
_chemical_formula_weight         562.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20n3o2
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3021(8)
_cell_length_b                   11.3449(7)
_cell_length_c                   15.1031(10)
_cell_angle_alpha                89.431(5)
_cell_angle_beta                 68.393(7)
_cell_angle_gamma                64.454(7)
_cell_volume                     1598.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2410
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11798
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.546
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  53.00   1.00    7.50    --   12.02 -99.00 -30.00   73
  2  ω    -14.00  83.00   1.00    7.50    --   12.02  57.00-150.00   97
  3  ω    -57.00  37.00   1.00    7.50    --   12.02 -57.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0691514000
_diffrn_orient_matrix_UB_12      0.0339290000
_diffrn_orient_matrix_UB_13      -0.0004121000
_diffrn_orient_matrix_UB_21      -0.0302128000
_diffrn_orient_matrix_UB_22      0.0213931000
_diffrn_orient_matrix_UB_23      0.0507837000
_diffrn_orient_matrix_UB_31      0.0091706000
_diffrn_orient_matrix_UB_32      0.0578728000
_diffrn_orient_matrix_UB_33      -0.0074473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4455
_reflns_number_total             7408
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.4198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C34(H34A,H34B), C15(H15A,H15B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C21(H21), C14(H14), C40(H40), C36(H36), C10(H10), C7(H7),
 C22(H22), C24(H24), C4(H4), C37(H37), C23(H23), C39(H39), C38(H38), C29(H29),
 C6(H6), C5(H5), C13(H13), C12(H12), C11(H11), C33(H33), C30(H30), C31(H31),
 C32(H32)
2.d X=CH2 refined with riding coordinates:
 C19(H19A,H19B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28570(14) 0.05788(13) 0.73272(10) 0.0543(4) Uani 1 1 d . . . . .
N2 N 0.56806(16) 0.25287(15) 0.65150(12) 0.0470(4) Uani 1 1 d . . . . .
N1 N 0.05708(17) 0.25128(16) 0.77699(12) 0.0496(4) Uani 1 1 d . . . . .
C20 C 0.3554(2) 0.16753(18) 0.56659(14) 0.0463(5) Uani 1 1 d . . . . .
C9 C 0.7880(2) 0.2628(2) 0.53020(15) 0.0491(5) Uani 1 1 d . . . . .
C17 C 0.4024(2) 0.08172(18) 0.70424(15) 0.0462(5) Uani 1 1 d . . . . .
C35 C -0.0801(2) 0.1397(2) 0.87349(14) 0.0508(5) Uani 1 1 d . . . . .
C16 C 0.44264(19) 0.13159(18) 0.62321(14) 0.0456(5) Uani 1 1 d . . . . .
C26 C 0.1684(2) 0.1366(2) 0.70515(15) 0.0499(5) Uani 1 1 d . . . . .
H26 H 0.124747 0.079829 0.700777 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7090(2) 0.2461(2) 0.63077(15) 0.0510(5) Uani 1 1 d . . . . .
H8A H 0.769401 0.160982 0.641953 0.061 Uiso 1 1 calc R U . . .
H8B H 0.695880 0.314281 0.676905 0.061 Uiso 1 1 calc R U . . .
C1 C 0.4630(2) 0.38204(19) 0.64616(15) 0.0502(5) Uani 1 1 d . . . . .
H1A H 0.378185 0.375648 0.650520 0.060 Uiso 1 1 calc R U . . .
H1B H 0.502590 0.404857 0.583727 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2213(2) 0.16881(19) 0.60600(15) 0.0496(5) Uani 1 1 d . . . . .
C2 C 0.4199(2) 0.49134(19) 0.72456(15) 0.0493(5) Uani 1 1 d . . . . .
C34 C -0.0020(2) 0.2193(2) 0.87235(15) 0.0566(5) Uani 1 1 d . . . . .
H34A H -0.067582 0.301125 0.918859 0.068 Uiso 1 1 calc R U . . .
H34B H 0.075344 0.169372 0.892357 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5796(2) 0.1442(2) 0.59089(16) 0.0524(5) Uani 1 1 d . . . . .
H15A H 0.655821 0.061224 0.592159 0.063 Uiso 1 1 calc R U . . .
H15B H 0.605773 0.159019 0.524557 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4766(2) 0.0416(2) 0.76791(17) 0.0583(6) Uani 1 1 d . . . . .
H18 H 0.563733 0.043663 0.749417 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3978(2) 0.6165(2) 0.70563(18) 0.0608(6) Uani 1 1 d . . . . .
H3 H 0.413205 0.632569 0.642853 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3963(2) 0.2025(2) 0.47479(16) 0.0591(6) Uani 1 1 d . . . . .
H21 H 0.485305 0.201129 0.446187 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0843(2) 0.3661(2) 0.78256(17) 0.0579(6) Uani 1 1 d . . . . .
H27A H 0.135982 0.376026 0.717944 0.069 Uiso 1 1 calc R U . . .
H27B H 0.142848 0.352024 0.818989 0.069 Uiso 1 1 calc R U . . .
C28 C -0.0557(2) 0.4898(2) 0.83122(18) 0.0608(6) Uani 1 1 d . . . . .
C14 C 0.8723(2) 0.1564(2) 0.45407(17) 0.0628(6) Uani 1 1 d . . . . .
H14 H 0.883570 0.072309 0.465735 0.075 Uiso 1 1 calc R U . . .
C40 C -0.2044(2) 0.1948(2) 0.85746(16) 0.0630(6) Uani 1 1 d . . . . .
H40 H -0.237414 0.280162 0.843424 0.076 Uiso 1 1 calc R U . . .
C36 C -0.0322(3) 0.0121(2) 0.89219(16) 0.0626(6) Uani 1 1 d . . . . .
H36 H 0.052443 -0.027334 0.901570 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7760(2) 0.3862(2) 0.51063(18) 0.0648(6) Uani 1 1 d . . . . .
H10 H 0.721031 0.459308 0.560559 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3951(3) 0.4707(2) 0.81888(18) 0.0683(7) Uani 1 1 d . . . . .
H7 H 0.407993 0.387382 0.833696 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3077(3) 0.2387(2) 0.42627(18) 0.0719(7) Uani 1 1 d . . . . .
H22 H 0.337057 0.262113 0.365711 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4292(3) 0.0023(2) 0.85059(19) 0.0732(7) Uani 1 1 d . . . . .
H19A H 0.342451 -0.000883 0.871288 0.088 Uiso 1 1 calc R U . . .
H19B H 0.482553 -0.022110 0.888056 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1342(3) 0.2050(2) 0.55555(18) 0.0673(6) Uani 1 1 d . . . . .
H24 H 0.045666 0.205232 0.582422 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3532(3) 0.7184(2) 0.7781(2) 0.0752(7) Uani 1 1 d . . . . .
H4 H 0.338894 0.802200 0.763771 0.090 Uiso 1 1 calc R U . . .
C37 C -0.1076(3) -0.0582(3) 0.89726(18) 0.0786(8) Uani 1 1 d . . . . .
H37 H -0.074685 -0.143720 0.911028 0.094 Uiso 1 1 calc R U . . .
C23 C 0.1766(3) 0.2406(3) 0.46631(19) 0.0763(7) Uani 1 1 d . . . . .
H23 H 0.116765 0.265800 0.433401 0.092 Uiso 1 1 calc R U . . .
C39 C -0.2800(3) 0.1252(3) 0.86195(18) 0.0760(7) Uani 1 1 d . . . . .
H39 H -0.363848 0.163764 0.851501 0.091 Uiso 1 1 calc R U . . .
C38 C -0.2314(3) -0.0013(3) 0.88189(19) 0.0832(8) Uani 1 1 d . . . . .
H38 H -0.282359 -0.048490 0.884990 0.100 Uiso 1 1 calc R U . . .
C29 C -0.0810(3) 0.5706(2) 0.9108(2) 0.0808(8) Uani 1 1 d . . . . .
H29 H -0.007550 0.552674 0.931018 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3511(3) 0.5730(3) 0.89137(19) 0.0826(8) Uani 1 1 d . . . . .
H6 H 0.335920 0.557798 0.954310 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3301(3) 0.6967(3) 0.8706(2) 0.0806(8) Uani 1 1 d . . . . .
H5 H 0.300098 0.765401 0.919314 0.097 Uiso 1 1 calc R U . . .
C13 C 0.9400(3) 0.1721(3) 0.36123(19) 0.0818(8) Uani 1 1 d . . . . .
H13 H 0.995110 0.099502 0.310926 0.098 Uiso 1 1 calc R U . . .
C12 C 0.9254(3) 0.2956(4) 0.3436(2) 0.0891(9) Uani 1 1 d . . . . .
H12 H 0.970422 0.306896 0.281112 0.107 Uiso 1 1 calc R U . . .
C11 C 0.8446(3) 0.4021(3) 0.4179(2) 0.0843(9) Uani 1 1 d . . . . .
H11 H 0.835789 0.485432 0.405958 0.101 Uiso 1 1 calc R U . . .
C33 C -0.1628(3) 0.5206(3) 0.7990(2) 0.0894(9) Uani 1 1 d . . . . .
H33 H -0.146570 0.469069 0.744233 0.107 Uiso 1 1 calc R U . . .
C30 C -0.2133(5) 0.6772(3) 0.9605(3) 0.1198(15) Uani 1 1 d . . . . .
H30 H -0.228961 0.729896 1.014462 0.144 Uiso 1 1 calc R U . . .
C31 C -0.3202(5) 0.7055(4) 0.9311(4) 0.136(2) Uani 1 1 d . . . . .
H31 H -0.410216 0.776056 0.966123 0.163 Uiso 1 1 calc R U . . .
C32 C -0.2967(4) 0.6304(4) 0.8493(4) 0.1233(15) Uani 1 1 d . . . . .
H32 H -0.369573 0.652502 0.827698 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.373(2) . ?
O1 C26 1.452(2) . ?
N2 C8 1.473(2) . ?
N2 C1 1.460(2) . ?
N2 C15 1.474(3) . ?
N1 C26 1.437(3) . ?
N1 C34 1.464(2) . ?
N1 C27 1.472(3) . ?
C20 C16 1.462(3) . ?
C20 C25 1.403(3) . ?
C20 C21 1.403(3) . ?
C9 C8 1.511(3) . ?
C9 C14 1.384(3) . ?
C9 C10 1.387(3) . ?
C17 C16 1.350(3) . ?
C17 C18 1.446(3) . ?
C35 C34 1.506(3) . ?
C35 C40 1.383(3) . ?
C35 C36 1.377(3) . ?
C16 C15 1.512(3) . ?
C26 H26 0.9800 . ?
C26 C25 1.501(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(3) . ?
C25 C24 1.384(3) . ?
C2 C3 1.378(3) . ?
C2 C7 1.385(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.322(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.505(3) . ?
C28 C29 1.381(4) . ?
C28 C33 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.378(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(4) . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.375(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C23 H23 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.373(4) . ?
C38 H38 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(3) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.369(4) . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.402(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.348(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(6) . ?
C32 H32 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
C17 O1 C26 119.21(14) . . ?
C8 N2 C15 111.93(15) . . ?
C1 N2 C8 113.22(15) . . ?
C1 N2 C15 111.54(16) . . ?
C26 N1 C34 113.33(16) . . ?
C26 N1 C27 117.15(15) . . ?
C34 N1 C27 112.38(17) . . ?
C25 C20 C16 118.62(17) . . ?
C25 C20 C21 117.21(19) . . ?
C21 C20 C16 124.17(18) . . ?
C14 C9 C8 121.30(18) . . ?
C14 C9 C10 117.7(2) . . ?
C10 C9 C8 121.0(2) . . ?
O1 C17 C18 112.11(17) . . ?
C16 C17 O1 121.98(18) . . ?
C16 C17 C18 125.85(19) . . ?
C40 C35 C34 120.37(19) . . ?
C36 C35 C34 121.43(19) . . ?
C36 C35 C40 118.2(2) . . ?
C20 C16 C15 121.42(17) . . ?
C17 C16 C20 119.08(17) . . ?
C17 C16 C15 119.45(18) . . ?
O1 C26 H26 106.1 . . ?
O1 C26 C25 111.63(16) . . ?
N1 C26 O1 113.06(16) . . ?
N1 C26 H26 106.1 . . ?
N1 C26 C25 113.11(16) . . ?
C25 C26 H26 106.1 . . ?
N2 C8 C9 116.46(16) . . ?
N2 C8 H8A 108.2 . . ?
N2 C8 H8B 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
N2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
N2 C1 C2 113.34(17) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C20 C25 C26 120.19(18) . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 C26 119.40(19) . . ?
C3 C2 C1 121.02(19) . . ?
C3 C2 C7 118.1(2) . . ?
C7 C2 C1 120.87(18) . . ?
N1 C34 C35 112.82(17) . . ?
N1 C34 H34A 109.0 . . ?
N1 C34 H34B 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N2 C15 C16 113.34(16) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C18 H18 117.7 . . ?
C19 C18 C17 124.5(2) . . ?
C19 C18 H18 117.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
N1 C27 H27A 109.7 . . ?
N1 C27 H27B 109.7 . . ?
N1 C27 C28 109.67(17) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C29 C28 C27 121.0(2) . . ?
C33 C28 C27 119.9(2) . . ?
C33 C28 C29 119.1(2) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.5 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.1 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C28 C33 H33 120.3 . . ?
C28 C33 C32 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?

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
O1 C17 C16 C20 3.1(3) . . . . ?
O1 C17 C16 C15 -174.57(16) . . . . ?
O1 C17 C18 C19 -8.1(3) . . . . ?
O1 C26 C25 C20 -22.9(3) . . . . ?
O1 C26 C25 C24 159.73(19) . . . . ?
N2 C1 C2 C3 141.08(19) . . . . ?
N2 C1 C2 C7 -41.8(3) . . . . ?
N1 C26 C25 C20 106.0(2) . . . . ?
N1 C26 C25 C24 -71.4(2) . . . . ?
N1 C27 C28 C29 125.8(2) . . . . ?
N1 C27 C28 C33 -51.5(3) . . . . ?
C20 C16 C15 N2 109.1(2) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C9 C14 C13 C12 0.8(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C17 O1 C26 N1 -92.9(2) . . . . ?
C17 O1 C26 C25 36.0(2) . . . . ?
C17 C16 C15 N2 -73.3(2) . . . . ?
C35 C40 C39 C38 -0.5(4) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C16 C20 C25 C26 1.3(3) . . . . ?
C16 C20 C25 C24 178.63(19) . . . . ?
C16 C20 C21 C22 -178.3(2) . . . . ?
C16 C17 C18 C19 174.7(2) . . . . ?
C26 O1 C17 C16 -27.7(3) . . . . ?
C26 O1 C17 C18 154.94(17) . . . . ?
C26 N1 C34 C35 -65.7(2) . . . . ?
C26 N1 C27 C28 158.51(18) . . . . ?
C26 C25 C24 C23 177.2(2) . . . . ?
C8 N2 C1 C2 -67.4(2) . . . . ?
C8 N2 C15 C16 168.64(16) . . . . ?
C8 C9 C14 C13 177.3(2) . . . . ?
C8 C9 C10 C11 -177.8(2) . . . . ?
C1 N2 C8 C9 -63.5(2) . . . . ?
C1 N2 C15 C16 -63.3(2) . . . . ?
C1 C2 C3 C4 177.6(2) . . . . ?
C1 C2 C7 C6 -178.0(2) . . . . ?
C25 C20 C16 C17 9.9(3) . . . . ?
C25 C20 C16 C15 -172.46(17) . . . . ?
C25 C20 C21 C22 1.1(3) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C7 C6 C5 0.8(4) . . . . ?
C34 N1 C26 O1 -56.0(2) . . . . ?
C34 N1 C26 C25 175.87(16) . . . . ?
C34 N1 C27 C28 -67.7(2) . . . . ?
C34 C35 C40 C39 -177.5(2) . . . . ?
C34 C35 C36 C37 177.2(2) . . . . ?
C15 N2 C8 C9 63.6(2) . . . . ?
C15 N2 C1 C2 165.32(15) . . . . ?
C18 C17 C16 C20 -179.95(19) . . . . ?
C18 C17 C16 C15 2.4(3) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C21 C20 C16 C17 -170.73(19) . . . . ?
C21 C20 C16 C15 6.9(3) . . . . ?
C21 C20 C25 C26 -178.14(18) . . . . ?
C21 C20 C25 C24 -0.8(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C27 N1 C26 O1 77.4(2) . . . . ?
C27 N1 C26 C25 -50.7(2) . . . . ?
C27 N1 C34 C35 158.66(17) . . . . ?
C27 C28 C29 C30 -174.2(2) . . . . ?
C27 C28 C33 C32 175.1(2) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C28 C33 C32 C31 -0.6(5) . . . . ?
C14 C9 C8 N2 -84.7(2) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C14 C13 C12 C11 0.3(4) . . . . ?
C40 C35 C34 N1 -65.4(3) . . . . ?
C40 C35 C36 C37 -1.6(3) . . . . ?
C40 C39 C38 C37 0.0(4) . . . . ?
C36 C35 C34 N1 115.8(2) . . . . ?
C36 C35 C40 C39 1.3(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C10 C9 C8 N2 93.8(2) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C7 C6 C5 C4 -0.3(4) . . . . ?
C29 C28 C33 C32 -2.2(4) . . . . ?
C29 C30 C31 C32 -2.0(5) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C33 C28 C29 C30 3.0(4) . . . . ?
C30 C31 C32 C33 2.7(6) . . . . ?

_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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_zsc-x210723-ybk_auto
_database_code_depnum_ccdc_archive 'CCDC 2132312'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 N2 O'
_chemical_formula_sum            'C40 H38 N2 O'
_chemical_formula_weight         562.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1191(4)
_cell_length_b                   12.6465(4)
_cell_length_c                   12.9053(4)
_cell_angle_alpha                96.455(3)
_cell_angle_beta                 115.408(3)
_cell_angle_gamma                109.434(3)
_cell_volume                     1607.44(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7790
_cell_measurement_theta_min      4.6250
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.046
_diffrn_reflns_theta_min         3.885
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  32.00   1.00    2.00    --  -41.76  38.00  30.00   88
  2  ω    -81.00  32.00   1.00    2.00    --  -41.76  19.00 -30.00  113
  3  ω     47.00  73.00   1.00    2.00    --   41.76-125.00  60.00   26
  4  ω     29.00  95.00   1.00    2.00    --   41.76-125.00 -90.00   66
  5  ω      6.00  32.00   1.00    2.00    --   41.76 -99.00 120.00   26
  6  ω      6.00  55.00   1.00    2.00    --   41.76 -99.00 150.00   49
  7  ω    101.00 156.00   1.00    8.00    --  106.05 125.00 -30.00   55
  8  ω    118.00 149.00   1.00    8.00    --  106.05  77.00 -90.00   31
  9  ω     77.00 178.00   1.00    8.00    --  106.05  61.00 150.00  101
 10  ω     73.00 112.00   1.00    8.00    --  106.05-125.00 -30.00   39
 11  ω     86.00 112.00   1.00    8.00    --  106.05-125.00  90.00   26
 12  ω     60.00  87.00   1.00    8.00    --  106.05-125.00  60.00   27
 13  ω     97.00 177.00   1.00    8.00    --  106.05 125.00  90.00   80
 14  ω    110.00 136.00   1.00    8.00    --  106.05  77.00   0.00   26
 15  ω     49.00 126.00   1.00    8.00    --  106.05 -45.00-180.00   77
 16  ω    103.00 145.00   1.00    8.00    --  106.05  77.00-120.00   42
 17  ω     44.00 107.00   1.00    8.00    --  106.05 -94.00-180.00   63
 18  ω     97.00 168.00   1.00    8.00    --  106.05 125.00-180.00   71
 19  ω     25.00 102.00   1.00    8.00    --  106.05 -94.00 120.00   77
 20  ω    107.00 145.00   1.00    8.00    --  106.05  77.00  30.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5291
_reflns_number_total             6212
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      0.996
_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)+(0.1946P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2846
_refine_ls_wR_factor_ref         0.2960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C11(H11a,H11b), C19(H19a,H19b), C26(H26a,H26b), C27(H27a,
 H27b), C34(H34a,H34b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C21(H21), C25(H25), C7(H7), C4(H4), C33(H33), C5(H5), C22(H22),
 C23(H23), C24(H24), C6(H6), C18(H18), C16(H16), C29(H29), C36(H36), C14(H14),
 C32(H32), C17(H17), C39(H39), C30(H30), C40(H40), C31(H31), C15(H15), C38(H38),
  C37(H37)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.5570(2) 0.34569(18) 0.54042(18) 0.0648(5) Uani 1 1 d . . . . .
H1 H 0.554550 0.358351 0.478718 0.097 Uiso 1 1 calc R U . . .
N2 N 0.6063(2) 0.33792(17) 0.35755(18) 0.0488(5) Uani 1 1 d . . . . .
N1 N 0.5755(2) 0.2749(2) 0.8278(2) 0.0589(6) Uani 1 1 d . . . . .
C3 C 0.6981(2) 0.1550(2) 0.6981(2) 0.0524(6) Uani 1 1 d . . . . .
C20 C 0.3898(3) 0.3117(2) 0.1875(2) 0.0541(6) Uani 1 1 d . . . . .
C13 C 0.8060(3) 0.5312(2) 0.4448(2) 0.0552(6) Uani 1 1 d . . . . .
C1 C 0.6063(2) 0.2631(2) 0.5654(2) 0.0528(6) Uani 1 1 d . . . . .
C12 C 0.7535(3) 0.3995(2) 0.4124(3) 0.0556(6) Uani 1 1 d . . . . .
H12A H 0.779841 0.373063 0.356852 0.067 Uiso 1 1 calc R U . . .
H12B H 0.795570 0.378053 0.484497 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6517(3) 0.2475(2) 0.6782(2) 0.0558(6) Uani 1 1 d . . . . .
C10 C 0.6129(2) 0.1951(2) 0.4744(3) 0.0547(6) Uani 1 1 d . . . . .
C11 C 0.5646(3) 0.2126(2) 0.3527(2) 0.0581(6) Uani 1 1 d . . . . .
H11A H 0.599707 0.177474 0.310718 0.070 Uiso 1 1 calc R U . . .
H11B H 0.466950 0.172115 0.307035 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6601(3) 0.1108(2) 0.4959(3) 0.0608(7) Uani 1 1 d . . . . .
H9 H 0.665169 0.068063 0.435892 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5384(3) 0.3484(3) 0.2353(2) 0.0596(6) Uani 1 1 d . . . . .
H19A H 0.550894 0.299690 0.181542 0.071 Uiso 1 1 calc R U . . .
H19B H 0.579804 0.429240 0.237166 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7007(3) 0.0881(2) 0.6066(3) 0.0600(6) Uani 1 1 d . . . . .
C21 C 0.3456(3) 0.3685(3) 0.2483(2) 0.0627(7) Uani 1 1 d . . . . .
H21 H 0.408270 0.428343 0.320125 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7380(3) 0.4162(3) 1.0314(2) 0.0644(7) Uani 1 1 d . . . . .
C25 C 0.2946(3) 0.2233(3) 0.0804(3) 0.0671(7) Uani 1 1 d . . . . .
H25 H 0.322213 0.184050 0.037989 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7480(3) -0.0019(3) 0.6306(3) 0.0706(8) Uani 1 1 d . . . . .
H7 H 0.751057 -0.046673 0.570420 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6603(3) 0.3301(2) 0.7765(3) 0.0644(7) Uani 1 1 d . . . . .
H26A H 0.753517 0.369589 0.840749 0.077 Uiso 1 1 calc R U . . .
H26B H 0.634351 0.389652 0.745718 0.077 Uiso 1 1 calc R U . . .
C35 C 0.3503(3) 0.1277(3) 0.7755(3) 0.0742(8) Uani 1 1 d . . . . .
C4 C 0.7436(3) 0.1342(3) 0.8121(3) 0.0647(7) Uani 1 1 d . . . . .
H4 H 0.744419 0.179947 0.874290 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5958(3) 0.3627(3) 0.9277(3) 0.0671(7) Uani 1 1 d . . . . .
H27A H 0.534423 0.325443 0.955613 0.081 Uiso 1 1 calc R U . . .
H27B H 0.574129 0.424517 0.898396 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7887(3) 0.3487(3) 1.0967(3) 0.0691(7) Uani 1 1 d . . . . .
H33 H 0.732365 0.270447 1.079223 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7863(3) 0.0471(3) 0.8301(3) 0.0700(8) Uani 1 1 d . . . . .
H5 H 0.815000 0.033129 0.904410 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2105(3) 0.3378(3) 0.2041(3) 0.0728(8) Uani 1 1 d . . . . .
H22 H 0.182581 0.377072 0.246240 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1160(3) 0.2497(3) 0.0982(3) 0.0740(8) Uani 1 1 d . . . . .
H23 H 0.024559 0.228746 0.068974 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1576(3) 0.1929(3) 0.0359(3) 0.0779(9) Uani 1 1 d . . . . .
H24 H 0.094160 0.133794 -0.036375 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7870(3) -0.0225(3) 0.7357(3) 0.0741(8) Uani 1 1 d . . . . .
H6 H 0.815014 -0.082315 0.748210 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7585(4) 0.5920(3) 0.4978(3) 0.0798(9) Uani 1 1 d . . . . .
H18 H 0.689011 0.550709 0.511212 0.096 Uiso 1 1 calc R U . . .
C34 C 0.4324(3) 0.2158(3) 0.7367(3) 0.0751(8) Uani 1 1 d . . . . .
H34A H 0.422851 0.175508 0.662719 0.090 Uiso 1 1 calc R U . . .
H34B H 0.397048 0.274142 0.720416 0.090 Uiso 1 1 calc R U . . .
C16 C 0.9167(5) 0.7749(3) 0.5136(4) 0.0996(14) Uani 1 1 d . . . . .
H16 H 0.955959 0.856663 0.538908 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8236(4) 0.5331(3) 1.0616(3) 0.0916(12) Uani 1 1 d . . . . .
H29 H 0.791553 0.581522 1.020164 0.110 Uiso 1 1 calc R U . . .
C36 C 0.3984(5) 0.0539(3) 0.8297(4) 0.0922(11) Uani 1 1 d . . . . .
H36 H 0.484288 0.062400 0.846970 0.111 Uiso 1 1 calc R U . . .
C14 C 0.9077(4) 0.5947(3) 0.4253(4) 0.0889(11) Uani 1 1 d . . . . .
H14 H 0.940475 0.555492 0.388854 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9213(4) 0.3941(4) 1.1878(3) 0.0857(10) Uani 1 1 d . . . . .
H32 H 0.953728 0.347029 1.231166 0.103 Uiso 1 1 calc R U . . .
C17 C 0.8128(5) 0.7136(3) 0.5312(4) 0.0983(13) Uani 1 1 d . . . . .
H17 H 0.778858 0.753425 0.565529 0.118 Uiso 1 1 calc R U . . .
C39 C 0.1482(5) 0.0276(7) 0.7827(5) 0.138(3) Uani 1 1 d . U . . .
H39 H 0.062292 0.018520 0.765998 0.166 Uiso 1 1 calc R U . . .
C30 C 0.9573(5) 0.5789(4) 1.1533(4) 0.1038(14) Uani 1 1 d . . . . .
H30 H 1.013570 0.657608 1.172727 0.125 Uiso 1 1 calc R U . . .
C40 C 0.2233(4) 0.1155(5) 0.7525(4) 0.1074(15) Uani 1 1 d . U . . .
H40 H 0.188520 0.165626 0.717180 0.129 Uiso 1 1 calc R U . . .
C31 C 1.0056(4) 0.5107(5) 1.2138(4) 0.0997(13) Uani 1 1 d . . . . .
H31 H 1.095773 0.541608 1.273412 0.120 Uiso 1 1 calc R U . . .
C15 C 0.9622(4) 0.7158(4) 0.4589(6) 0.1141(17) Uani 1 1 d . . . . .
H15 H 1.030462 0.757262 0.444050 0.137 Uiso 1 1 calc R U . . .
C38 C 0.1991(7) -0.0453(6) 0.8365(6) 0.151(3) Uani 1 1 d . . . . .
H38 H 0.148476 -0.103105 0.856949 0.181 Uiso 1 1 calc R U . . .
C37 C 0.3241(7) -0.0332(4) 0.8600(6) 0.129(2) Uani 1 1 d . . . . .
H37 H 0.359169 -0.082862 0.895970 0.154 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C1 1.371(3) . ?
N2 C12 1.469(3) . ?
N2 C11 1.480(3) . ?
N2 C19 1.479(3) . ?
N1 C26 1.480(4) . ?
N1 C27 1.476(4) . ?
N1 C34 1.463(4) . ?
C3 C2 1.461(4) . ?
C3 C8 1.391(4) . ?
C3 C4 1.422(4) . ?
C20 C19 1.505(4) . ?
C20 C21 1.381(4) . ?
C20 C25 1.384(4) . ?
C13 C12 1.505(4) . ?
C13 C18 1.380(4) . ?
C13 C14 1.371(4) . ?
C1 C2 1.381(4) . ?
C1 C10 1.423(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C26 1.493(4) . ?
C10 C11 1.494(4) . ?
C10 C9 1.370(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.396(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C8 C7 1.443(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(4) . ?
C28 C27 1.503(4) . ?
C28 C33 1.373(5) . ?
C28 C29 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.393(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.320(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 C34 1.516(5) . ?
C35 C36 1.363(6) . ?
C35 C40 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(5) . ?
C24 H24 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.385(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(7) . ?
C16 C15 1.361(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(6) . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.395(9) . ?
C39 C38 1.368(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.338(7) . ?
C40 H40 0.9300 . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.360(10) . ?
C37 H37 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
C1 O1 H1 109.5 . . ?
C12 N2 C11 110.9(2) . . ?
C12 N2 C19 110.5(2) . . ?
C19 N2 C11 110.1(2) . . ?
C27 N1 C26 110.9(2) . . ?
C34 N1 C26 111.8(2) . . ?
C34 N1 C27 109.8(2) . . ?
C8 C3 C2 120.3(2) . . ?
C8 C3 C4 119.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 C25 118.5(3) . . ?
C25 C20 C19 121.2(3) . . ?
C18 C13 C12 122.2(3) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 C18 118.0(3) . . ?
O1 C1 C2 120.5(2) . . ?
O1 C1 C10 119.1(2) . . ?
C2 C1 C10 120.3(2) . . ?
N2 C12 C13 113.8(2) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C3 C2 C26 122.5(2) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C26 119.3(2) . . ?
C1 C10 C11 120.2(2) . . ?
C9 C10 C1 120.6(3) . . ?
C9 C10 C11 119.1(3) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
N2 C19 C20 112.1(2) . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C3 C8 C9 119.6(3) . . ?
C3 C8 C7 118.3(3) . . ?
C9 C8 C7 122.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C33 C28 C27 120.5(3) . . ?
C33 C28 C29 117.7(3) . . ?
C29 C28 C27 121.7(3) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
N1 C26 C2 115.1(2) . . ?
N1 C26 H26A 108.5 . . ?
N1 C26 H26B 108.5 . . ?
C2 C26 H26A 108.5 . . ?
C2 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 C40 118.3(4) . . ?
C40 C35 C34 121.8(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C27 C28 112.5(3) . . ?
N1 C27 H27A 109.1 . . ?
N1 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C33 H33 119.2 . . ?
C28 C33 C32 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
N1 C34 C35 112.4(3) . . ?
N1 C34 H34A 109.1 . . ?
N1 C34 H34B 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.3(5) . . ?
C37 C36 H36 118.8 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C35 C40 C39 119.5(6) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38 120.1 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 H37 120.4 . . ?

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
O1 C1 C2 C3 177.6(2) . . . . ?
O1 C1 C2 C26 -6.5(4) . . . . ?
O1 C1 C10 C11 -0.9(4) . . . . ?
O1 C1 C10 C9 -179.2(2) . . . . ?
C3 C2 C26 N1 -65.1(4) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C25 C24 C23 -0.4(5) . . . . ?
C13 C18 C17 C16 -1.1(6) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C1 C2 C26 N1 119.1(3) . . . . ?
C1 C10 C11 N2 42.3(3) . . . . ?
C1 C10 C9 C8 1.1(4) . . . . ?
C12 N2 C11 C10 66.0(3) . . . . ?
C12 N2 C19 C20 -166.7(2) . . . . ?
C12 C13 C18 C17 177.2(3) . . . . ?
C12 C13 C14 C15 -177.1(4) . . . . ?
C2 C3 C8 C9 0.7(4) . . . . ?
C2 C3 C8 C7 179.7(2) . . . . ?
C2 C3 C4 C5 179.6(2) . . . . ?
C2 C1 C10 C11 -179.6(2) . . . . ?
C2 C1 C10 C9 2.2(4) . . . . ?
C10 C1 C2 C3 -3.8(4) . . . . ?
C10 C1 C2 C26 172.2(2) . . . . ?
C10 C9 C8 C3 -2.5(4) . . . . ?
C10 C9 C8 C7 178.6(3) . . . . ?
C11 N2 C12 C13 -167.5(2) . . . . ?
C11 N2 C19 C20 70.5(3) . . . . ?
C11 C10 C9 C8 -177.2(2) . . . . ?
C9 C10 C11 N2 -139.5(2) . . . . ?
C9 C8 C7 C6 179.6(3) . . . . ?
C19 N2 C12 C13 70.1(3) . . . . ?
C19 N2 C11 C10 -171.4(2) . . . . ?
C19 C20 C21 C22 178.4(3) . . . . ?
C19 C20 C25 C24 -178.2(3) . . . . ?
C8 C3 C2 C1 2.3(3) . . . . ?
C8 C3 C2 C26 -173.4(2) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
C8 C7 C6 C5 -1.6(5) . . . . ?
C21 C20 C19 N2 59.1(3) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C28 C33 C32 C31 -0.1(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C25 C20 C19 N2 -122.9(3) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C26 N1 C27 C28 -63.0(3) . . . . ?
C26 N1 C34 C35 161.6(3) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C4 C3 C2 C1 -179.0(2) . . . . ?
C4 C3 C2 C26 5.3(4) . . . . ?
C4 C3 C8 C9 -178.0(2) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C27 N1 C26 C2 177.4(2) . . . . ?
C27 N1 C34 C35 -74.9(3) . . . . ?
C27 C28 C33 C32 176.1(3) . . . . ?
C27 C28 C29 C30 -176.1(3) . . . . ?
C33 C28 C27 N1 -65.4(4) . . . . ?
C33 C28 C29 C30 1.5(6) . . . . ?
C33 C32 C31 C30 1.9(6) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C18 C13 C12 N2 42.4(4) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C34 N1 C26 C2 -59.7(3) . . . . ?
C34 N1 C27 C28 173.0(2) . . . . ?
C34 C35 C36 C37 -175.7(4) . . . . ?
C34 C35 C40 C39 175.6(4) . . . . ?
C29 C28 C27 N1 112.2(4) . . . . ?
C29 C28 C33 C32 -1.5(5) . . . . ?
C29 C30 C31 C32 -1.9(7) . . . . ?
C36 C35 C34 N1 -43.6(4) . . . . ?
C36 C35 C40 C39 -1.4(6) . . . . ?
C14 C13 C12 N2 -139.9(3) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C17 C16 C15 C14 -2.4(7) . . . . ?
C39 C38 C37 C36 0.5(9) . . . . ?
C40 C35 C34 N1 139.6(3) . . . . ?
C40 C35 C36 C37 1.2(6) . . . . ?
C40 C39 C38 C37 -0.7(9) . . . . ?
C15 C16 C17 C18 2.6(7) . . . . ?
C38 C39 C40 C35 1.1(7) . . . . ?

_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
;
####################################################################### 
# 
# 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_YBK-0817_auto
_database_code_depnum_ccdc_archive 'CCDC 2132322'
loop_
_audit_author_name
_audit_author_address
'Hanmin Huang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C44 H40 N2 O'
_chemical_formula_sum            'C44 H40 N2 O'
_chemical_formula_weight         612.821
_chemical_oxdiff_formula         C20H26O1N1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.8246(2)
_cell_length_b                   16.0677(3)
_cell_length_c                   21.9664(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.832(2)
_cell_angle_gamma                90
_cell_volume                     3465.82(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.4610
_cell_measurement_theta_min      4.8630
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       needle
_exptl_crystal_F_000             1307.655
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9736
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13959
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9736
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.02
_diffrn_reflns_theta_min         4.03
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -6.00   1.00    6.00    --  -41.76 125.00 -30.00   31
  2  ω   -110.00 -17.00   1.00    6.00    --  -41.76 -38.00  30.00   93
  3  ω    -44.00  34.00   1.00    6.00    --  -41.76  77.00 150.00   78
  4  ω    -21.00  23.00   1.00    6.00    --   41.76 -77.00 -60.00   44
  5  ω    153.00 178.00   1.00    8.00    --  106.05  95.00-171.00   25
  6  ω     81.00 174.00   1.00    8.00    --  106.05  45.00  60.00   93
  7  ω     34.00  72.00   1.00    8.00    --  106.05 -61.00 -90.00   38
  8  ω     81.00 147.00   1.00    8.00    --  106.05  30.00   0.00   66
  9  ω     36.00  98.00   1.00    8.00    --  106.05-125.00-180.00   62
 10  ω     70.00 102.00   1.00    8.00    --  106.05-125.00  30.00   32
 11  ω    110.00 135.00   1.00    8.00    --  106.05 -61.00 -90.00   25
 12  ω     39.00 126.00   1.00    8.00    --  106.05 -61.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1122681000
_diffrn_orient_matrix_UB_12      -0.0311617000
_diffrn_orient_matrix_UB_13      -0.0449581000
_diffrn_orient_matrix_UB_21      -0.1082943000
_diffrn_orient_matrix_UB_22      0.0187973000
_diffrn_orient_matrix_UB_23      0.0472771000
_diffrn_orient_matrix_UB_31      -0.0165614000
_diffrn_orient_matrix_UB_32      0.0887395000
_diffrn_orient_matrix_UB_33      -0.0257966000
_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         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -10
_reflns_number_gt                5182
_reflns_number_total             6743
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.1645
_refine_diff_density_min         -0.2079
_refine_diff_density_rms         0.0414
_refine_ls_d_res_high            0.8061
_refine_ls_d_res_low             10.9776
_refine_ls_goodness_of_fit_ref   1.0507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.0507
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+0.3555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1331
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C14(H14a,H14b), C15(H15a,H15b), C31(H31a,H31b), C38(H38a,H38b)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C28(H28), C27(H27),
 C26(H26), C25(H25), C37(H37), C36(H36), C35(H35), C34(H34), C33(H33), C44(H44),
  C43(H43), C42(H42), C41(H41), C40(H40), C5(H5), C6(H6), C1(H1), C2(H2),
 C3(H3), C12(H12), C13(H13), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O1 O 0.50140(9) 0.70039(7) 0.70622(5) 0.0513(3) Uani 1.000000 .
N1 N 0.58915(12) 0.63659(8) 0.79912(6) 0.0497(3) Uani 1.000000 .
N2 N 0.91663(11) 0.66219(7) 0.61355(5) 0.0468(3) Uani 1.000000 .
C1 C 1.2263(2) 0.90622(13) 0.62241(12) 0.0845(6) Uani 1.000000 .
C2 C 1.25248(17) 0.83375(13) 0.65296(10) 0.0735(5) Uani 1.000000 .
C3 C 1.18843(16) 0.76108(11) 0.63528(8) 0.0590(4) Uani 1.000000 .
C4 C 1.09766(14) 0.75953(10) 0.58632(7) 0.0512(4) Uani 1.000000 .
C5 C 1.07367(19) 0.83296(13) 0.55521(9) 0.0740(5) Uani 1.000000 .
C6 C 1.1371(2) 0.90636(14) 0.57362(12) 0.0907(7) Uani 1.000000 .
C7 C 1.02356(15) 0.68041(11) 0.57002(7) 0.0563(4) Uani 1.000000 .
C8 C 1.1644(2) 0.39397(13) 0.66404(12) 0.0831(6) Uani 1.000000 .
C9 C 1.1039(2) 0.38941(12) 0.60694(11) 0.0761(5) Uani 1.000000 .
C10 C 1.01040(17) 0.44835(11) 0.58822(9) 0.0624(4) Uani 1.000000 .
C11 C 0.97473(15) 0.51296(10) 0.62614(7) 0.0526(4) Uani 1.000000 .
C12 C 1.03689(19) 0.51746(12) 0.68314(9) 0.0714(5) Uani 1.000000 .
C13 C 1.1312(2) 0.45870(14) 0.70194(11) 0.0863(6) Uani 1.000000 .
C14 C 0.86938(15) 0.57601(10) 0.60630(8) 0.0555(4) Uani 1.000000 .
C15 C 0.80111(14) 0.71983(10) 0.60417(7) 0.0485(3) Uani 1.000000 .
C16 C 0.71204(13) 0.72531(9) 0.65851(6) 0.0441(3) Uani 1.000000 .
C17 C 0.58445(13) 0.69558(9) 0.65737(6) 0.0451(3) Uani 1.000000 .
C18 C 0.50795(14) 0.65809(10) 0.60473(7) 0.0516(4) Uani 1.000000 .
C19 C 0.45479(18) 0.57861(12) 0.60938(10) 0.0716(5) Uani 1.000000 .
C20 C 0.3801(2) 0.54406(16) 0.56111(12) 0.0939(7) Uani 1.000000 .
C21 C 0.3560(2) 0.58844(18) 0.50895(11) 0.0949(8) Uani 1.000000 .
C22 C 0.4045(2) 0.66795(17) 0.50431(9) 0.0872(7) Uani 1.000000 .
C23 C 0.48070(17) 0.70274(13) 0.55190(8) 0.0664(5) Uani 1.000000 .
C24 C 0.76316(13) 0.76961(9) 0.71317(6) 0.0445(3) Uani 1.000000 .
C25 C 0.88343(15) 0.81625(10) 0.71528(7) 0.0525(4) Uani 1.000000 .
C26 C 0.92270(17) 0.86032(11) 0.76685(8) 0.0609(4) Uani 1.000000 .
C27 C 0.84287(18) 0.86003(12) 0.81747(8) 0.0662(4) Uani 1.000000 .
C28 C 0.72498(17) 0.81363(10) 0.81675(8) 0.0599(4) Uani 1.000000 .
C29 C 0.68515(14) 0.76800(9) 0.76574(7) 0.0472(3) Uani 1.000000 .
C30 C 0.56229(14) 0.71284(9) 0.76735(7) 0.0468(3) Uani 1.000000 .
C31 C 0.70979(16) 0.58925(10) 0.78251(7) 0.0553(4) Uani 1.000000 .
C32 C 0.77323(14) 0.54337(10) 0.83606(7) 0.0534(4) Uani 1.000000 .
C33 C 0.84216(16) 0.46973(10) 0.82659(9) 0.0630(4) Uani 1.000000 .
C34 C 0.9054(2) 0.42795(13) 0.87451(12) 0.0829(6) Uani 1.000000 .
C35 C 0.8991(2) 0.45865(19) 0.93209(13) 0.1008(8) Uani 1.000000 .
C36 C 0.8318(2) 0.5322(2) 0.94235(11) 0.1083(9) Uani 1.000000 .
C37 C 0.7693(2) 0.57468(15) 0.89426(9) 0.0818(6) Uani 1.000000 .
C38 C 0.47057(16) 0.58220(10) 0.80467(8) 0.0566(4) Uani 1.000000 .
C39 C 0.35229(15) 0.62270(9) 0.83501(7) 0.0517(4) Uani 1.000000 .
C40 C 0.23550(18) 0.64312(13) 0.80247(10) 0.0721(5) Uani 1.000000 .
C41 C 0.1247(2) 0.67594(16) 0.83179(15) 0.1037(8) Uani 1.000000 .
C42 C 0.1319(3) 0.68884(18) 0.89328(17) 0.1156(10) Uani 1.000000 .
C43 C 0.2473(3) 0.67036(17) 0.92542(12) 0.1025(8) Uani 1.000000 .
C44 C 0.3574(2) 0.63732(13) 0.89676(9) 0.0731(5) Uani 1.000000 .
H23 H 0.51390(17) 0.75666(13) 0.54832(8) 0.0797(5) Uiso 1.000000 R
H22 H 0.3862(2) 0.69867(17) 0.46911(9) 0.1046(8) Uiso 1.000000 R
H21 H 0.3067(2) 0.56468(18) 0.47655(11) 0.1139(9) Uiso 1.000000 R
H20 H 0.3462(2) 0.49026(16) 0.56431(12) 0.1126(9) Uiso 1.000000 R
H19 H 0.46926(18) 0.54827(12) 0.64506(10) 0.0859(6) Uiso 1.000000 R
H28 H 0.67148(17) 0.81293(10) 0.85092(8) 0.0719(5) Uiso 1.000000 R
H27 H 0.86852(18) 0.89092(12) 0.85175(8) 0.0794(5) Uiso 1.000000 R
H26 H 1.00356(17) 0.89044(11) 0.76751(8) 0.0730(5) Uiso 1.000000 R
H25 H 0.93781(15) 0.81759(10) 0.68141(7) 0.0629(4) Uiso 1.000000 R
H37 H 0.7245(2) 0.62456(15) 0.90133(9) 0.0982(7) Uiso 1.000000 R
H36 H 0.8283(2) 0.5535(2) 0.98165(11) 0.1300(11) Uiso 1.000000 R
H35 H 0.9402(2) 0.42993(19) 0.96451(13) 0.1209(9) Uiso 1.000000 R
H34 H 0.9524(2) 0.37881(13) 0.86747(12) 0.0994(7) Uiso 1.000000 R
H33 H 0.84593(16) 0.44808(10) 0.78741(9) 0.0756(5) Uiso 1.000000 R
H44 H 0.4363(2) 0.62471(13) 0.91941(9) 0.0877(6) Uiso 1.000000 R
H43 H 0.2524(3) 0.68000(17) 0.96717(12) 0.1230(10) Uiso 1.000000 R
H42 H 0.0573(3) 0.71036(18) 0.91298(17) 0.1387(12) Uiso 1.000000 R
H41 H 0.0455(2) 0.68919(16) 0.80959(15) 0.1245(10) Uiso 1.000000 R
H40 H 0.23062(18) 0.63490(13) 0.76054(10) 0.0865(6) Uiso 1.000000 R
H5 H 1.01415(19) 0.83328(13) 0.52143(9) 0.0888(6) Uiso 1.000000 R
H6 H 1.1188(2) 0.95560(14) 0.55265(12) 0.1088(8) Uiso 1.000000 R
H1 H 1.2690(2) 0.95527(13) 0.63483(12) 0.1014(8) Uiso 1.000000 R
H2 H 1.31412(17) 0.83345(13) 0.68598(10) 0.0882(6) Uiso 1.000000 R
H3 H 1.20681(16) 0.71229(11) 0.65678(8) 0.0708(5) Uiso 1.000000 R
H12 H 1.01490(19) 0.56067(12) 0.70923(9) 0.0857(6) Uiso 1.000000 R
H13 H 1.1728(2) 0.46273(14) 0.74045(11) 0.1036(7) Uiso 1.000000 R
H8 H 1.2270(2) 0.35381(13) 0.67701(12) 0.0997(7) Uiso 1.000000 R
H9 H 1.1263(2) 0.34629(12) 0.58086(11) 0.0913(6) Uiso 1.000000 R
H10 H 0.97036(17) 0.44476(11) 0.54937(9) 0.0749(5) Uiso 1.000000 R
H7a H 1.08795(15) 0.63465(11) 0.56979(7) 0.0676(5) Uiso 1.000000 R
H7b H 0.98275(15) 0.68545(11) 0.52939(7) 0.0676(5) Uiso 1.000000 R
H14a H 0.78866(15) 0.56821(10) 0.62996(8) 0.0667(5) Uiso 1.000000 R
H14b H 0.84401(15) 0.56641(10) 0.56384(8) 0.0667(5) Uiso 1.000000 R
H15a H 0.83596(14) 0.77482(10) 0.59522(7) 0.0582(4) Uiso 1.000000 R
H15b H 0.74639(14) 0.70155(10) 0.56914(7) 0.0582(4) Uiso 1.000000 R
H30 H 0.49454(14) 0.74280(9) 0.79073(7) 0.0562(4) Uiso 1.000000 R
H31a H 0.68440(16) 0.54956(10) 0.75087(7) 0.0663(5) Uiso 1.000000 R
H31b H 0.77640(16) 0.62702(10) 0.76615(7) 0.0663(5) Uiso 1.000000 R
H38a H 0.44087(16) 0.56390(10) 0.76431(8) 0.0680(5) Uiso 1.000000 R
H38b H 0.49772(16) 0.53322(10) 0.82784(8) 0.0680(5) Uiso 1.000000 R


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 C17 1.3708(16) . ?
O1 C30 1.4662(18) . ?
N1 C30 1.4303(19) . ?
N1 C31 1.4643(18) . ?
N1 C38 1.4645(19) . ?
N2 C7 1.4725(18) . ?
N2 C14 1.4675(19) . ?
N2 C15 1.4742(18) . ?
C1 C2 1.364(3) . ?
C1 C6 1.362(3) . ?
C2 C3 1.376(2) . ?
C3 C4 1.375(2) . ?
C4 C5 1.380(2) . ?
C4 C7 1.503(2) . ?
C5 C6 1.388(3) . ?
C8 C9 1.372(3) . ?
C8 C13 1.378(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.383(2) . ?
C11 C12 1.377(2) . ?
C11 C14 1.503(2) . ?
C12 C13 1.377(3) . ?
C15 C16 1.5050(19) . ?
C16 C17 1.3409(19) . ?
C16 C24 1.470(2) . ?
C17 C18 1.486(2) . ?
C18 C19 1.385(2) . ?
C18 C23 1.383(2) . ?
C19 C20 1.386(3) . ?
C20 C21 1.364(3) . ?
C21 C22 1.368(3) . ?
C22 C23 1.384(3) . ?
C24 C25 1.399(2) . ?
C24 C29 1.4065(19) . ?
C25 C26 1.380(2) . ?
C26 C27 1.381(2) . ?
C27 C28 1.377(2) . ?
C28 C29 1.385(2) . ?
C29 C30 1.499(2) . ?
C31 C32 1.506(2) . ?
C32 C33 1.382(2) . ?
C32 C37 1.375(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.361(3) . ?
C35 C36 1.377(4) . ?
C36 C37 1.384(3) . ?
C38 C39 1.506(2) . ?
C39 C40 1.372(2) . ?
C39 C44 1.376(2) . ?
C40 C41 1.386(3) . ?
C41 C42 1.366(4) . ?
C42 C43 1.349(4) . ?
C43 C44 1.375(3) . ?

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
C30 O1 C17 119.27(10) . . ?
C31 N1 C30 117.49(11) . . ?
C38 N1 C30 114.64(12) . . ?
C38 N1 C31 111.30(12) . . ?
C14 N2 C7 110.30(11) . . ?
C15 N2 C7 110.27(12) . . ?
C15 N2 C14 109.77(11) . . ?
C6 C1 C2 119.67(19) . . ?
C3 C2 C1 120.52(19) . . ?
C4 C3 C2 121.01(17) . . ?
C5 C4 C3 117.90(16) . . ?
C7 C4 C3 119.92(15) . . ?
C7 C4 C5 122.12(15) . . ?
C6 C5 C4 120.94(18) . . ?
C5 C6 C1 119.9(2) . . ?
C4 C7 N2 111.33(12) . . ?
C13 C8 C9 119.27(19) . . ?
C10 C9 C8 120.18(18) . . ?
C11 C10 C9 121.15(18) . . ?
C12 C11 C10 118.25(16) . . ?
C14 C11 C10 121.12(15) . . ?
C14 C11 C12 120.62(15) . . ?
C13 C12 C11 120.74(18) . . ?
C12 C13 C8 120.4(2) . . ?
C11 C14 N2 113.08(12) . . ?
C16 C15 N2 112.98(12) . . ?
C17 C16 C15 122.09(13) . . ?
C24 C16 C15 118.94(12) . . ?
C24 C16 C17 118.84(12) . . ?
C16 C17 O1 123.01(13) . . ?
C18 C17 O1 109.45(11) . . ?
C18 C17 C16 127.45(13) . . ?
C19 C18 C17 119.93(16) . . ?
C23 C18 C17 121.46(15) . . ?
C23 C18 C19 118.48(16) . . ?
C20 C19 C18 120.3(2) . . ?
C21 C20 C19 120.4(2) . . ?
C22 C21 C20 120.0(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C18 120.6(2) . . ?
C25 C24 C16 123.55(13) . . ?
C29 C24 C16 118.73(12) . . ?
C29 C24 C25 117.68(13) . . ?
C26 C25 C24 121.05(14) . . ?
C27 C26 C25 120.53(15) . . ?
C28 C27 C26 119.46(16) . . ?
C29 C28 C27 120.76(15) . . ?
C28 C29 C24 120.48(14) . . ?
C30 C29 C24 119.38(13) . . ?
C30 C29 C28 120.05(13) . . ?
N1 C30 O1 113.17(12) . . ?
C29 C30 O1 111.36(11) . . ?
C29 C30 N1 112.46(12) . . ?
C32 C31 N1 112.19(13) . . ?
C33 C32 C31 119.59(15) . . ?
C37 C32 C31 121.57(16) . . ?
C37 C32 C33 118.78(17) . . ?
C34 C33 C32 120.84(19) . . ?
C35 C34 C33 120.0(2) . . ?
C36 C35 C34 120.0(2) . . ?
C37 C36 C35 120.1(2) . . ?
C36 C37 C32 120.3(2) . . ?
C39 C38 N1 113.97(13) . . ?
C40 C39 C38 121.14(16) . . ?
C44 C39 C38 120.39(16) . . ?
C44 C39 C40 118.43(17) . . ?
C41 C40 C39 120.3(2) . . ?
C42 C41 C40 120.0(2) . . ?
C43 C42 C41 120.0(2) . . ?
C44 C43 C42 120.4(2) . . ?
C43 C44 C39 120.9(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
O1 C17 C16 C15 -179.60(13) . . . . ?
O1 C17 C16 C24 -3.79(16) . . . . ?
O1 C17 C18 C19 -60.11(14) . . . . ?
O1 C17 C18 C23 115.77(13) . . . . ?
O1 C30 N1 C31 77.91(13) . . . . ?
O1 C30 N1 C38 -55.65(13) . . . . ?
O1 C30 C29 C24 -28.80(13) . . . . ?
O1 C30 C29 C28 154.44(12) . . . . ?
N1 C30 C29 C24 99.44(13) . . . . ?
N1 C30 C29 C28 -77.33(14) . . . . ?
N1 C31 C32 C33 150.38(13) . . . . ?
N1 C31 C32 C37 -32.36(18) . . . . ?
N1 C38 C39 C40 109.27(16) . . . . ?
N1 C38 C39 C44 -73.10(17) . . . . ?
N2 C7 C4 C3 73.64(15) . . . . ?
N2 C7 C4 C5 -103.50(16) . . . . ?
N2 C14 C11 C10 -128.07(14) . . . . ?
N2 C14 C11 C12 52.91(17) . . . . ?
N2 C15 C16 C17 -111.55(13) . . . . ?
N2 C15 C16 C24 72.65(13) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 C3 C4 C7 -176.76(15) . . . . ?
C3 C4 C5 C6 -1.31(19) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C8 C13 C12 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C9 C10 C11 C14 -178.18(16) . . . . ?
C10 C11 C12 C13 -0.51(19) . . . . ?
C15 C16 C17 C18 -3.50(18) . . . . ?
C15 C16 C24 C25 8.31(16) . . . . ?
C15 C16 C24 C29 -174.17(13) . . . . ?
C16 C17 C18 C19 123.36(17) . . . . ?
C16 C17 C18 C23 -60.77(18) . . . . ?
C16 C24 C25 C26 176.41(15) . . . . ?
C16 C24 C29 C28 -175.52(14) . . . . ?
C16 C24 C29 C30 7.73(15) . . . . ?
C17 C18 C19 C20 178.22(16) . . . . ?
C17 C18 C23 C22 -177.32(16) . . . . ?
C18 C19 C20 C21 -1.2(2) . . . . ?
C18 C23 C22 C21 -0.5(2) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C24 C25 C26 C27 -0.73(18) . . . . ?
C24 C29 C28 C27 -1.32(18) . . . . ?
C25 C26 C27 C28 1.6(2) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
C27 C28 C29 C30 175.41(15) . . . . ?
C31 C32 C33 C34 177.65(16) . . . . ?
C31 C32 C37 C36 -178.2(2) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C32 C37 C36 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -1.3(2) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C38 C39 C40 C41 176.26(19) . . . . ?
C38 C39 C44 C43 -176.65(19) . . . . ?
C39 C40 C41 C42 0.6(2) . . . . ?
C39 C44 C43 C42 0.1(3) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?


_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 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.652
