# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_240523_zc_c1
_audit_block_doi                 10.5517/ccdc.csd.cc2k63mj
_database_code_depnum_ccdc_archive 'CCDC 2359367'
loop_
_audit_author_name
_audit_author_address
'Jian Zhang'
;HZNU
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 N3 O'
_chemical_formula_sum            'C34 H35 N3 O'
_chemical_formula_weight         501.65
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9469(6)
_cell_length_b                   10.8747(4)
_cell_length_c                   16.2725(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.083(2)
_cell_angle_gamma                90
_cell_volume                     2806.05(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.664
_cell_measurement_theta_min      3.210
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.704
_diffrn_reflns_theta_min         3.210
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4930
_reflns_number_total             6394
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.149
_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)+(0.0792P)²+0.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3A), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16),
  C17(H17), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C27(H27),
 C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C)
;
_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 0.63725(8) 0.60058(11) 0.61415(8) 0.0420(3) Uani 1 1 d . . . . .
N1 N 0.84045(11) 0.62150(14) 0.79263(11) 0.0465(4) Uani 1 1 d . . . . .
C1 C 0.77759(12) 0.61144(16) 0.73193(12) 0.0409(4) Uani 1 1 d . . . . .
H1 H 0.764759 0.680004 0.696651 0.049 Uiso 1 1 calc R U . . .
N2 N 0.74739(9) 0.40465(13) 0.76391(9) 0.0354(3) Uani 1 1 d . . . . .
C2 C 0.85636(12) 0.52126(18) 0.83822(12) 0.0421(4) Uani 1 1 d . . . . .
H2 H 0.900221 0.523803 0.882504 0.050 Uiso 1 1 calc R U . . .
N3 N 0.61780(8) 0.39733(12) 0.63705(8) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.635050 0.331904 0.665873 0.034 Uiso 1 1 calc R U . . .
C3 C 0.81148(11) 0.41339(18) 0.82361(12) 0.0414(4) Uani 1 1 d . . . . .
H3A H 0.826591 0.343460 0.856925 0.050 Uiso 1 1 calc R U . . .
C4 C 0.73039(10) 0.50524(14) 0.71829(10) 0.0300(4) Uani 1 1 d . . . . .
C5 C 0.65749(10) 0.50424(14) 0.65125(11) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.54559(10) 0.38806(16) 0.57372(10) 0.0314(4) Uani 1 1 d . . . . .
H6A H 0.566225 0.368070 0.520021 0.038 Uiso 1 1 calc R U . . .
H6B H 0.516889 0.468806 0.568023 0.038 Uiso 1 1 calc R U . . .
C7 C 0.48304(9) 0.29197(14) 0.59344(9) 0.0262(3) Uani 1 1 d . . . . .
C8 C 0.47337(11) 0.18405(16) 0.54693(11) 0.0367(4) Uani 1 1 d . . . . .
H8 H 0.506151 0.172190 0.502118 0.044 Uiso 1 1 calc R U . . .
C9 C 0.41673(12) 0.09398(16) 0.56509(12) 0.0409(5) Uani 1 1 d . . . . .
H9 H 0.411037 0.021007 0.532884 0.049 Uiso 1 1 calc R U . . .
C10 C 0.36876(11) 0.11006(15) 0.62964(12) 0.0368(4) Uani 1 1 d . . . . .
H10 H 0.330496 0.047849 0.642689 0.044 Uiso 1 1 calc R U . . .
C11 C 0.37656(10) 0.21784(14) 0.67571(10) 0.0282(3) Uani 1 1 d . . . . .
H11 H 0.343217 0.228906 0.720186 0.034 Uiso 1 1 calc R U . . .
C12 C 0.43252(9) 0.30989(13) 0.65767(9) 0.0217(3) Uani 1 1 d . . . . .
C13 C 0.43502(8) 0.42767(13) 0.70588(9) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.38584(9) 0.53308(13) 0.66782(9) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.39639(9) 0.65325(13) 0.71256(9) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.46606(9) 0.72788(14) 0.70568(10) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.508767 0.701968 0.673013 0.033 Uiso 1 1 calc R U . . .
C17 C 0.47342(10) 0.84015(15) 0.74639(10) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.521167 0.890408 0.740584 0.037 Uiso 1 1 calc R U . . .
C18 C 0.41304(11) 0.88085(14) 0.79523(10) 0.0298(4) Uani 1 1 d . . . . .
C19 C 0.34362(11) 0.80622(15) 0.80173(11) 0.0354(4) Uani 1 1 d . . . . .
H19 H 0.300742 0.832422 0.834091 0.042 Uiso 1 1 calc R U . . .
C20 C 0.33603(10) 0.69334(15) 0.76137(11) 0.0318(4) Uani 1 1 d . . . . .
H20 H 0.288460 0.642888 0.767491 0.038 Uiso 1 1 calc R U . . .
C21 C 0.42298(13) 1.00116(16) 0.84147(12) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.446357 0.985625 0.898669 0.064 Uiso 1 1 calc R U . . .
H21B H 0.367817 1.041014 0.841075 0.064 Uiso 1 1 calc R U . . .
H21C H 0.461210 1.054973 0.814686 0.064 Uiso 1 1 calc R U . . .
C22 C 0.33347(9) 0.51920(13) 0.59798(9) 0.0233(3) Uani 1 1 d . . . . .
H22 H 0.330705 0.438052 0.576242 0.028 Uiso 1 1 calc R U . . .
C23 C 0.27965(9) 0.60952(13) 0.54971(9) 0.0236(3) Uani 1 1 d . . . . .
C24 C 0.28776(11) 0.73756(15) 0.55482(11) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.329850 0.772692 0.593466 0.041 Uiso 1 1 calc R U . . .
C25 C 0.23511(12) 0.81381(15) 0.50417(11) 0.0390(4) Uani 1 1 d . . . . .
H25 H 0.242247 0.900367 0.508656 0.047 Uiso 1 1 calc R U . . .
C26 C 0.17238(10) 0.76712(16) 0.44719(10) 0.0320(4) Uani 1 1 d . . . . .
C27 C 0.16416(10) 0.64040(15) 0.44171(10) 0.0315(4) Uani 1 1 d . . . . .
H27 H 0.121491 0.605777 0.403460 0.038 Uiso 1 1 calc R U . . .
C28 C 0.21716(9) 0.56354(14) 0.49112(10) 0.0282(3) Uani 1 1 d . . . . .
H28 H 0.210864 0.477053 0.485007 0.034 Uiso 1 1 calc R U . . .
C29 C 0.11533(12) 0.85147(18) 0.39279(12) 0.0457(5) Uani 1 1 d . . . . .
H29A H 0.116055 0.827328 0.334844 0.069 Uiso 1 1 calc R U . . .
H29B H 0.135261 0.936407 0.400146 0.069 Uiso 1 1 calc R U . . .
H29C H 0.057666 0.845403 0.408081 0.069 Uiso 1 1 calc R U . . .
C30 C 0.47806(9) 0.43590(13) 0.78102(9) 0.0240(3) Uani 1 1 d . . . . .
H30 H 0.473942 0.511768 0.809254 0.029 Uiso 1 1 calc R U . . .
C31 C 0.53182(10) 0.33899(14) 0.82535(9) 0.0268(3) Uani 1 1 d . . . . .
H31A H 0.591637 0.364546 0.828137 0.032 Uiso 1 1 calc R U . . .
H31B H 0.525607 0.261580 0.793261 0.032 Uiso 1 1 calc R U . . .
C32 C 0.50951(11) 0.31472(16) 0.91280(10) 0.0349(4) Uani 1 1 d . . . . .
H32A H 0.454353 0.272213 0.909499 0.042 Uiso 1 1 calc R U . . .
H32B H 0.503462 0.394439 0.940949 0.042 Uiso 1 1 calc R U . . .
C33 C 0.57515(13) 0.23688(17) 0.96470(12) 0.0452(5) Uani 1 1 d . . . . .
H33A H 0.551596 0.211154 1.015912 0.054 Uiso 1 1 calc R U . . .
H33B H 0.586245 0.161598 0.933395 0.054 Uiso 1 1 calc R U . . .
C34 C 0.65790(14) 0.3032(2) 0.98788(14) 0.0570(6) Uani 1 1 d . . . . .
H34A H 0.681694 0.329191 0.937555 0.085 Uiso 1 1 calc R U . . .
H34B H 0.697488 0.247659 1.019607 0.085 Uiso 1 1 calc R U . . .
H34C H 0.648028 0.375510 1.021451 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.2349(19) . ?
N1 C1 1.335(2) . ?
N1 C2 1.328(2) . ?
C1 H1 0.9500 . ?
C1 C4 1.384(2) . ?
N2 C3 1.337(2) . ?
N2 C4 1.334(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
N3 H3 0.8800 . ?
N3 C5 1.332(2) . ?
N3 C6 1.465(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.508(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.503(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.399(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C13 1.5003(19) . ?
C13 C14 1.4865(19) . ?
C13 C30 1.340(2) . ?
C14 C15 1.497(2) . ?
C14 C22 1.346(2) . ?
C15 C16 1.390(2) . ?
C15 C20 1.382(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 C19 1.386(2) . ?
C18 C21 1.509(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.475(2) . ?
C23 C24 1.400(2) . ?
C23 C28 1.397(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 C27 1.386(2) . ?
C26 C29 1.511(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.495(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 115.47(16) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C4 122.70(17) . . ?
C4 C1 H1 118.7 . . ?
C4 N2 C3 116.17(15) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.42(17) . . ?
C3 C2 H2 118.8 . . ?
C5 N3 H3 119.8 . . ?
C5 N3 C6 120.37(13) . . ?
C6 N3 H3 119.8 . . ?
N2 C3 C2 121.84(17) . . ?
N2 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C1 C4 C5 119.13(15) . . ?
N2 C4 C1 121.35(16) . . ?
N2 C4 C5 119.51(14) . . ?
O1 C5 N3 124.11(16) . . ?
O1 C5 C4 119.29(15) . . ?
N3 C5 C4 116.59(14) . . ?
N3 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
N3 C6 C7 112.81(13) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C8 C7 C6 120.43(15) . . ?
C8 C7 C12 118.87(15) . . ?
C12 C7 C6 120.69(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.05(17) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.09(15) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.62(16) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.01(16) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C13 121.60(13) . . ?
C11 C12 C7 119.32(14) . . ?
C11 C12 C13 119.04(14) . . ?
C14 C13 C12 117.18(12) . . ?
C30 C13 C12 121.11(12) . . ?
C30 C13 C14 121.68(13) . . ?
C13 C14 C15 116.33(12) . . ?
C22 C14 C13 121.21(13) . . ?
C22 C14 C15 122.44(13) . . ?
C16 C15 C14 121.34(13) . . ?
C20 C15 C14 120.39(13) . . ?
C20 C15 C16 118.26(14) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.20(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.75(15) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.80(14) . . ?
C17 C18 C21 121.37(15) . . ?
C19 C18 C21 120.81(16) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.73(15) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 121.24(15) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 114.8 . . ?
C14 C22 C23 130.48(14) . . ?
C23 C22 H22 114.8 . . ?
C24 C23 C22 125.86(13) . . ?
C28 C23 C22 117.25(13) . . ?
C28 C23 C24 116.83(13) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.85(15) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.79(15) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 117.62(14) . . ?
C25 C26 C29 121.11(16) . . ?
C27 C26 C29 121.27(15) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.02(15) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.87(15) . . ?
C27 C28 H28 119.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C30 H30 116.4 . . ?
C13 C30 C31 127.24(13) . . ?
C31 C30 H30 116.4 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C30 C31 C32 113.17(13) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.40(15) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.65(15) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C4 N2 -2.4(3) . . . . ?
N1 C1 C4 C5 176.67(16) . . . . ?
N1 C2 C3 N2 -2.0(3) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C1 C4 C5 O1 -5.5(2) . . . . ?
C1 C4 C5 N3 175.60(15) . . . . ?
N2 C4 C5 O1 173.56(15) . . . . ?
N2 C4 C5 N3 -5.3(2) . . . . ?
C2 N1 C1 C4 1.7(3) . . . . ?
N3 C6 C7 C8 -110.33(16) . . . . ?
N3 C6 C7 C12 70.77(18) . . . . ?
C3 N2 C4 C1 0.8(2) . . . . ?
C3 N2 C4 C5 -178.25(15) . . . . ?
C4 N2 C3 C2 1.3(3) . . . . ?
C5 N3 C6 C7 -149.87(15) . . . . ?
C6 N3 C5 O1 0.5(2) . . . . ?
C6 N3 C5 C4 179.27(13) . . . . ?
C6 C7 C8 C9 179.16(15) . . . . ?
C6 C7 C12 C11 -178.48(13) . . . . ?
C6 C7 C12 C13 3.6(2) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C7 C12 C13 C14 80.65(17) . . . . ?
C7 C12 C13 C30 -101.10(17) . . . . ?
C8 C7 C12 C11 2.6(2) . . . . ?
C8 C7 C12 C13 -175.33(13) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C10 C11 C12 C7 -1.6(2) . . . . ?
C10 C11 C12 C13 176.41(13) . . . . ?
C11 C12 C13 C14 -97.29(16) . . . . ?
C11 C12 C13 C30 80.96(18) . . . . ?
C12 C7 C8 C9 -1.9(2) . . . . ?
C12 C13 C14 C15 -173.75(12) . . . . ?
C12 C13 C14 C22 7.7(2) . . . . ?
C12 C13 C30 C31 3.8(2) . . . . ?
C13 C14 C15 C16 79.63(18) . . . . ?
C13 C14 C15 C20 -101.06(16) . . . . ?
C13 C14 C22 C23 -179.58(14) . . . . ?
C13 C30 C31 C32 -128.31(17) . . . . ?
C14 C13 C30 C31 -178.07(14) . . . . ?
C14 C15 C16 C17 178.59(14) . . . . ?
C14 C15 C20 C19 -178.31(15) . . . . ?
C14 C22 C23 C24 17.7(3) . . . . ?
C14 C22 C23 C28 -165.11(16) . . . . ?
C15 C14 C22 C23 2.0(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C15 C20 C19 1.0(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C16 C17 C18 C21 177.99(15) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C20 C15 C16 C17 -0.7(2) . . . . ?
C21 C18 C19 C20 -177.73(16) . . . . ?
C22 C14 C15 C16 -101.88(17) . . . . ?
C22 C14 C15 C20 77.4(2) . . . . ?
C22 C23 C24 C25 177.78(16) . . . . ?
C22 C23 C28 C27 -178.99(15) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C23 C28 C27 -1.6(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C25 C26 C29 179.71(18) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C23 1.5(3) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C29 C26 C27 C28 179.33(17) . . . . ?
C30 C13 C14 C15 8.0(2) . . . . ?
C30 C13 C14 C22 -170.50(14) . . . . ?
C30 C31 C32 C33 -167.74(14) . . . . ?
C31 C32 C33 C34 69.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
