# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_666
_audit_block_doi                 10.5517/ccdc.csd.cc2qsztb
_database_code_depnum_ccdc_archive 'CCDC 2526463'
loop_
_audit_author_name
_audit_author_address
ZhuKemei
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            MePBODCz
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 N2 O'
_chemical_formula_sum            'C34 H34 N2 O'
_chemical_formula_weight         486.63
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.8493(4)
_cell_length_b                   11.7862(2)
_cell_length_c                   10.0008(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8890(10)
_cell_angle_gamma                90
_cell_volume                     2790.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.6558.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29637
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.370
_diffrn_reflns_theta_min         3.734
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4283
_reflns_number_total             5032
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     1320
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.143
_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)+(0.1452P)²+0.9489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2-C27 \\sim C2A-C27
 with sigma of 0.02
 C27-C31 \\sim C27-C31A
 with sigma of 0.02
 C27-C33 \\sim C27-C33A
 with sigma of 0.02
2. Others
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C18(H18), C19(H19), C23(H23),
 C24(H24), C25(H25), C28(H28), C29(H29), C30(H30)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C33A(H33D,H33E,
 H33F), C31A(H31D,H31E,H31F), C2A(H2AA,H2AB,H2AC)
;
_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 0.48236(8) 0.64974(18) 1.0865(2) 0.0724(6) Uani 1 1 d . . . . .
N1 N 0.47170(9) 0.8312(2) 1.0230(2) 0.0631(6) Uani 1 1 d . . . . .
N2 N 0.26488(9) 0.6023(2) 0.6460(2) 0.0672(6) Uani 1 1 d . . . . .
C1 C 0.19959(9) 0.52334(19) 0.4900(2) 0.0459(5) Uani 1 1 d . U . . .
C2 C 0.1605(3) 0.2551(6) 0.1921(6) 0.1047(17) Uani 0.699(5) 1 d D U P A 1
H2A H 0.131279 0.283966 0.240869 0.157 Uiso 0.699(5) 1 calc R U P A 1
H2B H 0.181342 0.197398 0.244437 0.157 Uiso 0.699(5) 1 calc R U P A 1
H2C H 0.143907 0.223445 0.108132 0.157 Uiso 0.699(5) 1 calc R U P A 1
C3 C 0.03110(14) 0.6031(3) 0.8818(3) 0.0805(9) Uani 1 1 d . U . . .
H3A H 0.041352 0.524694 0.875172 0.121 Uiso 1 1 calc R U . . .
H3B H -0.007334 0.608399 0.900672 0.121 Uiso 1 1 calc R U . . .
H3C H 0.055497 0.638543 0.953028 0.121 Uiso 1 1 calc R U . . .
C4 C 0.17015(9) 0.57987(19) 0.5889(2) 0.0472(5) Uani 1 1 d . U . . .
C5 C 0.31660(10) 0.6315(2) 0.7252(3) 0.0599(6) Uani 1 1 d . U . . .
C6 C 0.11347(9) 0.59135(18) 0.6082(2) 0.0451(5) Uani 1 1 d . U . . .
H6 H 0.085662 0.558695 0.547063 0.054 Uiso 1 1 calc R U . . .
C7 C 0.58921(12) 0.7668(4) 1.3462(3) 0.0874(9) Uani 1 1 d . U . . .
H7 H 0.615295 0.748817 1.419905 0.105 Uiso 1 1 calc R U . . .
C8 C 0.18168(10) 0.4633(2) 0.3724(2) 0.0517(5) Uani 1 1 d . U . . .
H8 H 0.143249 0.455086 0.344909 0.062 Uiso 1 1 calc R U . . .
C9 C 0.02235(13) 0.7885(3) 0.7613(3) 0.0735(8) Uani 1 1 d . U . . .
H9A H 0.046544 0.821715 0.834574 0.110 Uiso 1 1 calc R U . . .
H9B H -0.016299 0.795535 0.778077 0.110 Uiso 1 1 calc R U . . .
H9C H 0.027532 0.826947 0.679109 0.110 Uiso 1 1 calc R U . . .
C10 C 0.09817(10) 0.65113(19) 0.7180(2) 0.0495(5) Uani 1 1 d . U . . .
C11 C 0.39491(12) 0.5778(3) 0.8862(3) 0.0676(7) Uani 1 1 d . U . . .
H11 H 0.416492 0.521938 0.933691 0.081 Uiso 1 1 calc R U . . .
C12 C 0.25755(10) 0.5366(2) 0.5304(2) 0.0540(6) Uani 1 1 d . U . . .
C13 C 0.54560(13) 0.9110(3) 1.1982(4) 0.0848(9) Uani 1 1 d . U . . .
H13 H 0.541949 0.986352 1.170812 0.102 Uiso 1 1 calc R U . . .
C14 C 0.03713(10) 0.6628(2) 0.7490(2) 0.0523(6) Uani 1 1 d . U . . .
C15 C 0.30176(18) 0.8284(4) 0.6469(4) 0.1041(12) Uani 1 1 d . U . . .
H15A H 0.271060 0.855125 0.692297 0.156 Uiso 1 1 calc R U . . .
H15B H 0.287083 0.794885 0.562371 0.156 Uiso 1 1 calc R U . . .
H15C H 0.325920 0.890909 0.631020 0.156 Uiso 1 1 calc R U . . .
C16 C 0.21182(10) 0.6288(2) 0.6824(3) 0.0576(6) Uani 1 1 d . U . . .
C17 C -0.00475(11) 0.6097(3) 0.6403(3) 0.0687(7) Uani 1 1 d . U . . .
H17A H -0.002050 0.646743 0.555895 0.103 Uiso 1 1 calc R U . . .
H17B H -0.042348 0.618151 0.664095 0.103 Uiso 1 1 calc R U . . .
H17C H 0.003701 0.530475 0.632444 0.103 Uiso 1 1 calc R U . . .
C18 C 0.29755(10) 0.4887(2) 0.4572(3) 0.0614(6) Uani 1 1 d . U . . .
H18 H 0.335995 0.496896 0.484590 0.074 Uiso 1 1 calc R U . . .
C19 C 0.19776(12) 0.6900(3) 0.7927(3) 0.0704(7) Uani 1 1 d . U . . .
H19 H 0.225510 0.722695 0.853998 0.085 Uiso 1 1 calc R U . . .
C20 C 0.51977(10) 0.7146(3) 1.1716(3) 0.0630(6) Uani 1 1 d . U . . .
C21 C 0.33409(11) 0.7436(2) 0.7305(3) 0.0649(6) Uani 1 1 d . U . . .
C22 C 0.22053(10) 0.4157(2) 0.2959(2) 0.0584(6) Uani 1 1 d . U . . .
C23 C 0.34676(11) 0.5487(3) 0.8010(3) 0.0675(7) Uani 1 1 d . U . . .
H23 H 0.334791 0.473616 0.794939 0.081 Uiso 1 1 calc R U . . .
C24 C 0.14162(11) 0.7003(2) 0.8080(3) 0.0653(7) Uani 1 1 d . U . . .
H24 H 0.131701 0.741628 0.880888 0.078 Uiso 1 1 calc R U . . .
C25 C 0.55744(12) 0.6807(3) 1.2800(3) 0.0793(8) Uani 1 1 d . U . . .
H25 H 0.561239 0.605222 1.306680 0.095 Uiso 1 1 calc R U . . .
C26 C 0.41052(10) 0.6911(2) 0.8999(3) 0.0588(6) Uani 1 1 d . U . . .
C27 C 0.20060(13) 0.3522(3) 0.1645(3) 0.0779(8) Uani 1 1 d D U . . .
C28 C 0.27820(11) 0.4285(3) 0.3422(3) 0.0642(7) Uani 1 1 d . U . . .
H28 H 0.304544 0.394928 0.293221 0.077 Uiso 1 1 calc R U . . .
C29 C 0.58316(13) 0.8780(4) 1.3060(4) 0.0896(9) Uani 1 1 d . U . . .
H29 H 0.605346 0.932902 1.353515 0.108 Uiso 1 1 calc R U . . .
C30 C 0.38067(12) 0.7722(3) 0.8199(3) 0.0671(7) Uani 1 1 d . U . . .
H30 H 0.392258 0.847496 0.826660 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2462(2) 0.3065(7) 0.0921(6) 0.1071(19) Uani 0.699(5) 1 d D U P A 1
H31A H 0.267159 0.250439 0.146974 0.161 Uiso 0.699(5) 1 calc R U P A 1
H31B H 0.270996 0.366969 0.073043 0.161 Uiso 0.699(5) 1 calc R U P A 1
H31C H 0.230033 0.272314 0.009147 0.161 Uiso 0.699(5) 1 calc R U P A 1
C32 C 0.45600(10) 0.7260(3) 1.0027(3) 0.0636(6) Uani 1 1 d . U . . .
C33 C 0.1628(3) 0.4330(6) 0.0714(5) 0.1120(19) Uani 0.699(5) 1 d D U P A 1
H33A H 0.148086 0.393346 -0.009107 0.168 Uiso 0.699(5) 1 calc R U P A 1
H33B H 0.184698 0.496802 0.048193 0.168 Uiso 0.699(5) 1 calc R U P A 1
H33C H 0.132064 0.459074 0.117202 0.168 Uiso 0.699(5) 1 calc R U P A 1
C34 C 0.51366(11) 0.8256(3) 1.1333(3) 0.0648(7) Uani 1 1 d . U . . .
C33A C 0.2280(7) 0.4163(14) 0.0502(11) 0.105(3) Uani 0.301(5) 1 d D U P A 2
H33D H 0.223868 0.371200 -0.030321 0.157 Uiso 0.301(5) 1 calc R U P A 2
H33E H 0.267416 0.428692 0.078838 0.157 Uiso 0.301(5) 1 calc R U P A 2
H33F H 0.209479 0.487931 0.032541 0.157 Uiso 0.301(5) 1 calc R U P A 2
C31A C 0.2362(6) 0.2440(12) 0.1678(15) 0.099(3) Uani 0.301(5) 1 d D U P A 2
H31D H 0.227552 0.196505 0.240665 0.148 Uiso 0.301(5) 1 calc R U P A 2
H31E H 0.275528 0.263543 0.180710 0.148 Uiso 0.301(5) 1 calc R U P A 2
H31F H 0.227778 0.203959 0.084223 0.148 Uiso 0.301(5) 1 calc R U P A 2
C2A C 0.1406(5) 0.3441(15) 0.1323(14) 0.098(3) Uani 0.301(5) 1 d D U P A 2
H2AA H 0.129434 0.379663 0.046862 0.147 Uiso 0.301(5) 1 calc R U P A 2
H2AB H 0.122389 0.381504 0.200697 0.147 Uiso 0.301(5) 1 calc R U P A 2
H2AC H 0.129617 0.265660 0.127663 0.147 Uiso 0.301(5) 1 calc R U P A 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
O1 C20 1.387(3) . ?
O1 C32 1.333(4) . ?
N1 C32 1.304(4) . ?
N1 C34 1.399(3) . ?
N2 C5 1.426(3) . ?
N2 C12 1.385(3) . ?
N2 C16 1.393(3) . ?
C1 C4 1.443(3) . ?
C1 C8 1.394(3) . ?
C1 C12 1.402(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C27 1.536(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C14 1.525(4) . ?
C4 C6 1.395(3) . ?
C4 C16 1.404(3) . ?
C5 C21 1.385(4) . ?
C5 C23 1.383(4) . ?
C6 H6 0.9300 . ?
C6 C10 1.390(3) . ?
C7 H7 0.9300 . ?
C7 C25 1.387(5) . ?
C7 C29 1.373(6) . ?
C8 H8 0.9300 . ?
C8 C22 1.389(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C14 1.530(4) . ?
C10 C14 1.530(3) . ?
C10 C24 1.413(3) . ?
C11 H11 0.9300 . ?
C11 C23 1.388(4) . ?
C11 C26 1.389(4) . ?
C12 C18 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C29 1.373(5) . ?
C13 C34 1.377(4) . ?
C14 C17 1.520(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C21 1.462(5) . ?
C16 C19 1.393(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C28 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C24 1.371(4) . ?
C20 C25 1.381(4) . ?
C20 C34 1.366(4) . ?
C21 C30 1.382(4) . ?
C22 C27 1.537(4) . ?
C22 C28 1.406(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C30 1.387(4) . ?
C26 C32 1.461(3) . ?
C27 C31 1.479(6) . ?
C27 C33 1.545(6) . ?
C27 C33A 1.576(12) . ?
C27 C31A 1.530(12) . ?
C27 C2A 1.433(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 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
C32 O1 C20 103.5(2) . . ?
C32 N1 C34 104.1(2) . . ?
C12 N2 C5 127.8(2) . . ?
C12 N2 C16 108.36(19) . . ?
C16 N2 C5 123.6(2) . . ?
C8 C1 C4 133.4(2) . . ?
C8 C1 C12 119.5(2) . . ?
C12 C1 C4 107.13(19) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 C2 H2A 109.5 . . ?
C27 C2 H2B 109.5 . . ?
C27 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C3 H3A 109.5 . . ?
C14 C3 H3B 109.5 . . ?
C14 C3 H3C 109.5 . . ?
C6 C4 C1 134.36(19) . . ?
C6 C4 C16 119.2(2) . . ?
C16 C4 C1 106.40(19) . . ?
C21 C5 N2 119.2(3) . . ?
C23 C5 N2 119.5(2) . . ?
C23 C5 C21 121.2(2) . . ?
C4 C6 H6 119.7 . . ?
C10 C6 C4 120.6(2) . . ?
C10 C6 H6 119.7 . . ?
C25 C7 H7 119.1 . . ?
C29 C7 H7 119.1 . . ?
C29 C7 C25 121.7(3) . . ?
C1 C8 H8 119.6 . . ?
C22 C8 C1 120.8(2) . . ?
C22 C8 H8 119.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C9 H9A 109.5 . . ?
C14 C9 H9B 109.5 . . ?
C14 C9 H9C 109.5 . . ?
C6 C10 C14 123.5(2) . . ?
C6 C10 C24 118.0(2) . . ?
C24 C10 C14 118.5(2) . . ?
C23 C11 H11 120.3 . . ?
C26 C11 H11 120.3 . . ?
C26 C11 C23 119.3(3) . . ?
N2 C12 C1 109.0(2) . . ?
N2 C12 C18 129.9(2) . . ?
C18 C12 C1 121.2(2) . . ?
C29 C13 H13 122.1 . . ?
C29 C13 C34 115.8(4) . . ?
C34 C13 H13 122.1 . . ?
C3 C14 C9 109.3(2) . . ?
C3 C14 C10 109.0(2) . . ?
C10 C14 C9 109.7(2) . . ?
C17 C14 C3 108.0(2) . . ?
C17 C14 C9 108.6(2) . . ?
C17 C14 C10 112.19(18) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C15 H15A 109.5 . . ?
C21 C15 H15B 109.5 . . ?
C21 C15 H15C 109.5 . . ?
N2 C16 C4 109.1(2) . . ?
C19 C16 N2 129.4(2) . . ?
C19 C16 C4 121.5(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18 121.1 . . ?
C28 C18 C12 117.7(2) . . ?
C28 C18 H18 121.1 . . ?
C16 C19 H19 121.1 . . ?
C24 C19 C16 117.8(2) . . ?
C24 C19 H19 121.1 . . ?
C25 C20 O1 129.2(3) . . ?
C34 C20 O1 108.5(2) . . ?
C34 C20 C25 122.3(3) . . ?
C5 C21 C15 119.7(3) . . ?
C30 C21 C5 118.2(3) . . ?
C30 C21 C15 122.1(3) . . ?
C8 C22 C27 120.6(2) . . ?
C8 C22 C28 117.8(2) . . ?
C28 C22 C27 121.6(2) . . ?
C5 C23 C11 120.0(3) . . ?
C5 C23 H23 120.0 . . ?
C11 C23 H23 120.0 . . ?
C10 C24 H24 118.5 . . ?
C19 C24 C10 122.9(2) . . ?
C19 C24 H24 118.5 . . ?
C7 C25 H25 122.3 . . ?
C20 C25 C7 115.4(3) . . ?
C20 C25 H25 122.3 . . ?
C11 C26 C30 119.5(2) . . ?
C11 C26 C32 120.5(3) . . ?
C30 C26 C32 119.9(3) . . ?
C22 C27 C2 110.2(3) . . ?
C22 C27 C33 108.2(3) . . ?
C22 C27 C33A 105.9(5) . . ?
C31 C27 C2 109.1(5) . . ?
C31 C27 C22 115.2(3) . . ?
C31 C27 C33 109.8(5) . . ?
C33 C27 C2 103.7(4) . . ?
C31A C27 C22 105.9(5) . . ?
C31A C27 C33A 97.9(9) . . ?
C2A C27 C22 115.0(5) . . ?
C2A C27 C33A 111.0(9) . . ?
C2A C27 C31A 119.1(9) . . ?
C18 C28 C22 123.0(2) . . ?
C18 C28 H28 118.5 . . ?
C22 C28 H28 118.5 . . ?
C7 C29 H29 118.8 . . ?
C13 C29 C7 122.5(3) . . ?
C13 C29 H29 118.8 . . ?
C21 C30 C26 121.5(3) . . ?
C21 C30 H30 119.2 . . ?
C26 C30 H30 119.2 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C26 120.4(2) . . ?
N1 C32 O1 116.0(2) . . ?
N1 C32 C26 123.5(3) . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C34 N1 129.8(3) . . ?
C20 C34 N1 107.9(2) . . ?
C20 C34 C13 122.2(3) . . ?
C27 C33A H33D 109.5 . . ?
C27 C33A H33E 109.5 . . ?
C27 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C27 C31A H31D 109.5 . . ?
C27 C31A H31E 109.5 . . ?
C27 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C27 C2A H2AA 109.5 . . ?
C27 C2A H2AB 109.5 . . ?
C27 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 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
O1 C20 C25 C7 -179.7(3) . . . . ?
O1 C20 C34 N1 0.3(3) . . . . ?
O1 C20 C34 C13 -179.4(3) . . . . ?
N2 C5 C21 C15 -4.8(4) . . . . ?
N2 C5 C21 C30 172.5(3) . . . . ?
N2 C5 C23 C11 -175.2(3) . . . . ?
N2 C12 C18 C28 -178.5(3) . . . . ?
N2 C16 C19 C24 -177.6(3) . . . . ?
C1 C4 C6 C10 178.7(2) . . . . ?
C1 C4 C16 N2 -1.3(3) . . . . ?
C1 C4 C16 C19 -179.7(3) . . . . ?
C1 C8 C22 C27 -178.5(3) . . . . ?
C1 C8 C22 C28 1.0(4) . . . . ?
C1 C12 C18 C28 0.7(4) . . . . ?
C4 C1 C8 C22 -179.2(3) . . . . ?
C4 C1 C12 N2 -2.4(3) . . . . ?
C4 C1 C12 C18 178.3(2) . . . . ?
C4 C6 C10 C14 -177.3(2) . . . . ?
C4 C6 C10 C24 0.6(3) . . . . ?
C4 C16 C19 C24 0.5(5) . . . . ?
C5 N2 C12 C1 176.2(3) . . . . ?
C5 N2 C12 C18 -4.6(5) . . . . ?
C5 N2 C16 C4 -175.0(3) . . . . ?
C5 N2 C16 C19 3.2(5) . . . . ?
C5 C21 C30 C26 2.0(4) . . . . ?
C6 C4 C16 N2 177.4(2) . . . . ?
C6 C4 C16 C19 -1.0(4) . . . . ?
C6 C10 C14 C3 115.2(3) . . . . ?
C6 C10 C14 C9 -125.2(3) . . . . ?
C6 C10 C14 C17 -4.4(3) . . . . ?
C6 C10 C24 C19 -1.1(4) . . . . ?
C8 C1 C4 C6 3.7(5) . . . . ?
C8 C1 C4 C16 -177.9(3) . . . . ?
C8 C1 C12 N2 177.7(2) . . . . ?
C8 C1 C12 C18 -1.6(4) . . . . ?
C8 C22 C27 C2 -56.6(5) . . . . ?
C8 C22 C27 C31 179.5(5) . . . . ?
C8 C22 C27 C33 56.1(5) . . . . ?
C8 C22 C27 C33A 121.2(7) . . . . ?
C8 C22 C27 C31A -135.5(8) . . . . ?
C8 C22 C27 C2A -1.8(10) . . . . ?
C8 C22 C28 C18 -2.0(4) . . . . ?
C11 C26 C30 C21 2.7(4) . . . . ?
C11 C26 C32 O1 -1.3(4) . . . . ?
C11 C26 C32 N1 -178.2(3) . . . . ?
C12 N2 C5 C21 113.3(3) . . . . ?
C12 N2 C5 C23 -70.2(4) . . . . ?
C12 N2 C16 C4 -0.2(3) . . . . ?
C12 N2 C16 C19 178.1(3) . . . . ?
C12 C1 C4 C6 -176.1(3) . . . . ?
C12 C1 C4 C16 2.2(3) . . . . ?
C12 C1 C8 C22 0.7(4) . . . . ?
C12 C18 C28 C22 1.1(4) . . . . ?
C14 C10 C24 C19 176.8(3) . . . . ?
C15 C21 C30 C26 179.2(3) . . . . ?
C16 N2 C5 C21 -72.9(4) . . . . ?
C16 N2 C5 C23 103.6(3) . . . . ?
C16 N2 C12 C1 1.6(3) . . . . ?
C16 N2 C12 C18 -179.1(3) . . . . ?
C16 C4 C6 C10 0.5(3) . . . . ?
C16 C19 C24 C10 0.6(5) . . . . ?
C20 O1 C32 N1 0.1(3) . . . . ?
C20 O1 C32 C26 -177.0(2) . . . . ?
C21 C5 C23 C11 1.3(4) . . . . ?
C23 C5 C21 C15 178.8(3) . . . . ?
C23 C5 C21 C30 -4.0(4) . . . . ?
C23 C11 C26 C30 -5.5(4) . . . . ?
C23 C11 C26 C32 171.1(3) . . . . ?
C24 C10 C14 C3 -62.7(3) . . . . ?
C24 C10 C14 C9 57.0(3) . . . . ?
C24 C10 C14 C17 177.7(2) . . . . ?
C25 C7 C29 C13 -0.1(5) . . . . ?
C25 C20 C34 N1 -178.8(3) . . . . ?
C25 C20 C34 C13 1.5(5) . . . . ?
C26 C11 C23 C5 3.5(4) . . . . ?
C27 C22 C28 C18 177.5(3) . . . . ?
C28 C22 C27 C2 123.9(4) . . . . ?
C28 C22 C27 C31 0.0(6) . . . . ?
C28 C22 C27 C33 -123.4(4) . . . . ?
C28 C22 C27 C33A -58.3(8) . . . . ?
C28 C22 C27 C31A 45.0(8) . . . . ?
C28 C22 C27 C2A 178.7(9) . . . . ?
C29 C7 C25 C20 0.1(5) . . . . ?
C29 C13 C34 N1 179.0(3) . . . . ?
C29 C13 C34 C20 -1.4(5) . . . . ?
C30 C26 C32 O1 175.3(2) . . . . ?
C30 C26 C32 N1 -1.6(4) . . . . ?
C32 O1 C20 C25 178.7(3) . . . . ?
C32 O1 C20 C34 -0.2(3) . . . . ?
C32 N1 C34 C13 179.4(3) . . . . ?
C32 N1 C34 C20 -0.2(3) . . . . ?
C32 C26 C30 C21 -173.9(3) . . . . ?
C34 N1 C32 O1 0.1(3) . . . . ?
C34 N1 C32 C26 177.1(2) . . . . ?
C34 C13 C29 C7 0.7(5) . . . . ?
C34 C20 C25 C7 -0.8(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
