# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2326035'
loop_
_audit_author_name
_audit_author_address
'Jing Hu'
;Shenyang University
China
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H57 N O2'
_chemical_formula_weight         535.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.2253(2)
_cell_length_b                   9.7160(3)
_cell_length_c                   33.2617(10)
_cell_angle_alpha                88.759(2)
_cell_angle_beta                 87.229(2)
_cell_angle_gamma                77.614(3)
_cell_volume                     1647.32(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    8169
_cell_measurement_theta_min      2.1790
_cell_measurement_theta_max      29.1980

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.72722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19739
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7550
_reflns_number_gt                5568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+0.2235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7550
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.15940(17) 1.12051(9) 0.52336(3) 0.0317(2) Uani 1 1 d . . . . .
O2 O 0.40721(19) 0.37323(9) 0.81487(3) 0.0367(2) Uani 1 1 d . . . . .
N1 N 0.2124(2) 0.79033(11) 0.66349(3) 0.0293(2) Uani 1 1 d . . . . .
C1 C 0.2107(2) 0.87177(12) 0.62754(4) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.4144(2) 0.85708(13) 0.59775(4) 0.0281(3) Uani 1 1 d . . . . .
H2 H 0.5675 0.7893 0.6009 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3897(2) 0.94205(12) 0.56384(4) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.5263 0.9312 0.5444 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1612(2) 1.04425(12) 0.55842(4) 0.0246(3) Uani 1 1 d . . . . .
C5 C -0.0420(2) 1.06114(12) 0.58765(4) 0.0275(3) Uani 1 1 d . . . . .
H5 H -0.1945 1.1294 0.5844 0.033 Uiso 1 1 calc R U . . .
C6 C -0.0145(2) 0.97480(12) 0.62173(4) 0.0276(3) Uani 1 1 d . . . . .
H6 H -0.1509 0.9863 0.6412 0.033 Uiso 1 1 calc R U . . .
C7 C -0.0688(2) 1.22656(13) 0.51472(4) 0.0284(3) Uani 1 1 d . . . . .
H7A H -0.1037 1.2979 0.5354 0.034 Uiso 1 1 calc R U . . .
H7B H -0.2212 1.1851 0.5133 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0057(2) 1.28963(12) 0.47459(4) 0.0268(3) Uani 1 1 d . . . . .
H8A H 0.0167 1.2170 0.4544 0.032 Uiso 1 1 calc R U . . .
H8B H 0.1605 1.3181 0.4760 0.032 Uiso 1 1 calc R U . . .
C9 C -0.2097(2) 1.41588(12) 0.46073(4) 0.0279(3) Uani 1 1 d . . . . .
H9A H -0.2345 1.4897 0.4806 0.034 Uiso 1 1 calc R U . . .
H9B H -0.3760 1.3884 0.4582 0.034 Uiso 1 1 calc R U . . .
C10 C -0.1220(2) 1.47148(12) 0.42035(4) 0.0282(3) Uani 1 1 d . . . . .
H10A H -0.0981 1.3962 0.4009 0.034 Uiso 1 1 calc R U . . .
H10B H 0.0476 1.4948 0.4232 0.034 Uiso 1 1 calc R U . . .
C11 C -0.3068(2) 1.60037(12) 0.40319(4) 0.0289(3) Uani 1 1 d . . . . .
H11A H -0.4766 1.5783 0.3995 0.035 Uiso 1 1 calc R U . . .
H11B H -0.3311 1.6773 0.4221 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1968(2) 1.64575(13) 0.36302(4) 0.0288(3) Uani 1 1 d . . . . .
H12A H -0.1677 1.5666 0.3449 0.035 Uiso 1 1 calc R U . . .
H12B H -0.0275 1.6675 0.3673 0.035 Uiso 1 1 calc R U . . .
C13 C -0.3668(2) 1.77226(13) 0.34247(4) 0.0295(3) Uani 1 1 d . . . . .
H13A H -0.5377 1.7524 0.3383 0.035 Uiso 1 1 calc R U . . .
H13B H -0.3921 1.8533 0.3599 0.035 Uiso 1 1 calc R U . . .
C14 C -0.2441(3) 1.80730(13) 0.30224(4) 0.0319(3) Uani 1 1 d . . . . .
H14A H -0.2101 1.7239 0.2857 0.038 Uiso 1 1 calc R U . . .
H14B H -0.0765 1.8304 0.3069 0.038 Uiso 1 1 calc R U . . .
C15 C -0.4090(3) 1.92848(13) 0.27894(4) 0.0342(3) Uani 1 1 d . . . . .
H15A H -0.5750 1.9048 0.2735 0.041 Uiso 1 1 calc R U . . .
H15B H -0.4463 2.0119 0.2955 0.041 Uiso 1 1 calc R U . . .
C16 C -0.2755(3) 1.96187(16) 0.23937(5) 0.0455(4) Uani 1 1 d . . . . .
H16A H -0.2336 1.8776 0.2231 0.055 Uiso 1 1 calc R U . . .
H16B H -0.1120 1.9882 0.2449 0.055 Uiso 1 1 calc R U . . .
C17 C -0.4431(4) 2.08021(17) 0.21543(5) 0.0566(5) Uani 1 1 d . . . . .
H17A H -0.3475 2.0981 0.1912 0.085 Uiso 1 1 calc R U . . .
H17B H -0.4856 2.1640 0.2313 0.085 Uiso 1 1 calc R U . . .
H17C H -0.6017 2.0531 0.2087 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4035(3) 0.69088(13) 0.67161(4) 0.0312(3) Uani 1 1 d . . . . .
H18 H 0.5461 0.6703 0.6533 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4085(2) 0.60715(13) 0.70872(4) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.2065(2) 0.63848(13) 0.73860(4) 0.0288(3) Uani 1 1 d . . . . .
H20 H 0.0656 0.7131 0.7343 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2103(2) 0.56204(13) 0.77407(4) 0.0284(3) Uani 1 1 d . . . . .
C22 C 0.4225(3) 0.44678(13) 0.77942(4) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.6246(3) 0.41409(14) 0.75048(4) 0.0343(3) Uani 1 1 d . . . . .
H23 H 0.7641 0.3384 0.7544 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6176(3) 0.49520(14) 0.71552(4) 0.0342(3) Uani 1 1 d . . . . .
H24 H 0.7552 0.4742 0.6963 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0015(3) 0.60118(15) 0.80703(4) 0.0405(3) Uani 1 1 d . . . . .
H25A H 0.0763 0.6328 0.8300 0.061 Uiso 1 1 calc R U . . .
H25B H -0.0694 0.5204 0.8145 0.061 Uiso 1 1 calc R U . . .
H25C H -0.1359 0.6753 0.7977 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6204(3) 0.25902(13) 0.82388(4) 0.0333(3) Uani 1 1 d . . . . .
H26A H 0.7794 0.2935 0.8269 0.040 Uiso 1 1 calc R U . . .
H26B H 0.6516 0.1907 0.8024 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5428(3) 0.19234(14) 0.86278(4) 0.0348(3) Uani 1 1 d . . . . .
H27A H 0.3946 0.1500 0.8584 0.042 Uiso 1 1 calc R U . . .
H27B H 0.4874 0.2651 0.8828 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7654(3) 0.08025(14) 0.87891(4) 0.0344(3) Uani 1 1 d . . . . .
H28A H 0.9143 0.1224 0.8829 0.041 Uiso 1 1 calc R U . . .
H28B H 0.8191 0.0069 0.8590 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6895(3) 0.01397(14) 0.91845(4) 0.0357(3) Uani 1 1 d . . . . .
H29A H 0.6253 0.0881 0.9378 0.043 Uiso 1 1 calc R U . . .
H29B H 0.5473 -0.0330 0.9140 0.043 Uiso 1 1 calc R U . . .
C30 C 0.9150(3) -0.09195(14) 0.93621(4) 0.0355(3) Uani 1 1 d . . . . .
H30A H 0.9757 -0.1672 0.9171 0.043 Uiso 1 1 calc R U . . .
H30B H 1.0590 -0.0455 0.9398 0.043 Uiso 1 1 calc R U . . .
C31 C 0.8454(3) -0.15638(14) 0.97638(4) 0.0344(3) Uani 1 1 d . . . . .
H31A H 0.7814 -0.0812 0.9954 0.041 Uiso 1 1 calc R U . . .
H31B H 0.7043 -0.2049 0.9727 0.041 Uiso 1 1 calc R U . . .
C32 C 1.0741(3) -0.25916(14) 0.99402(4) 0.0339(3) Uani 1 1 d . . . . .
H32A H 1.2139 -0.2099 0.9978 0.041 Uiso 1 1 calc R U . . .
H32B H 1.1394 -0.3330 0.9746 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0116(2) -0.32729(14) 1.03385(4) 0.0322(3) Uani 1 1 d . . . . .
H33A H 0.9487 -0.2540 1.0535 0.039 Uiso 1 1 calc R U . . .
H33B H 0.8715 -0.3766 1.0303 0.039 Uiso 1 1 calc R U . . .
C34 C 1.2452(3) -0.43026(14) 1.05022(4) 0.0327(3) Uani 1 1 d . . . . .
H34A H 1.3837 -0.3801 1.0541 0.039 Uiso 1 1 calc R U . . .
H34B H 1.3101 -0.5019 1.0302 0.039 Uiso 1 1 calc R U . . .
C35 C 1.1896(3) -0.50271(14) 1.08958(4) 0.0350(3) Uani 1 1 d . . . . .
H35A H 1.0540 -0.5548 1.0857 0.042 Uiso 1 1 calc R U . . .
H35B H 1.1232 -0.4316 1.1097 0.042 Uiso 1 1 calc R U . . .
C36 C 1.4300(3) -0.60313(16) 1.10516(4) 0.0433(4) Uani 1 1 d . . . . .
H36A H 1.4990 -0.6728 1.0852 0.065 Uiso 1 1 calc R U . . .
H36B H 1.3817 -0.6487 1.1294 0.065 Uiso 1 1 calc R U . . .
H36C H 1.5610 -0.5512 1.1107 0.065 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 C4 1.3672(14) . ?
O1 C7 1.4350(14) . ?
O2 C22 1.3734(15) . ?
O2 C26 1.4318(14) . ?
N1 C18 1.2666(16) . ?
N1 C1 1.4189(16) . ?
C1 C6 1.3902(16) . ?
C1 C2 1.4049(17) . ?
C2 C3 1.3776(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.3957(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.3899(16) . ?
C5 C6 1.3900(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.5082(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.5217(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5232(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.5264(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5227(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.5236(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5195(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.5228(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.521(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.523(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.4618(17) . ?
C18 H18 0.9300 . ?
C19 C24 1.3896(17) . ?
C19 C20 1.4030(17) . ?
C20 C21 1.3791(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.4116(17) . ?
C21 C25 1.5040(17) . ?
C22 C23 1.3835(18) . ?
C23 C24 1.3882(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.5113(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.5227(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.5245(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.5225(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.5246(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.5166(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.5210(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.5181(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.5183(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.5210(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C4 O1 C7 119.13(9) . . ?
C22 O2 C26 118.39(10) . . ?
C18 N1 C1 122.03(11) . . ?
C6 C1 C2 117.89(11) . . ?
C6 C1 N1 116.20(10) . . ?
C2 C1 N1 125.91(11) . . ?
C3 C2 C1 120.71(11) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.55(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C4 C5 125.37(11) . . ?
O1 C4 C3 114.95(10) . . ?
C5 C4 C3 119.67(11) . . ?
C6 C5 C4 119.21(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 121.97(11) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
O1 C7 C8 105.46(9) . . ?
O1 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
O1 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 115.35(10) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 110.43(10) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 115.99(10) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 110.87(10) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 115.77(10) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 111.90(10) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 114.95(11) . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 113.04(11) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 113.19(13) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 122.51(12) . . ?
N1 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C24 C19 C20 118.26(11) . . ?
C24 C19 C18 120.41(11) . . ?
C20 C19 C18 121.32(11) . . ?
C21 C20 C19 122.07(12) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 118.01(11) . . ?
C20 C21 C25 121.89(11) . . ?
C22 C21 C25 120.07(11) . . ?
O2 C22 C23 124.56(11) . . ?
O2 C22 C21 114.44(11) . . ?
C23 C22 C21 121.00(11) . . ?
C22 C23 C24 119.48(12) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C19 121.14(12) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 106.79(10) . . ?
O2 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 112.63(11) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 112.89(11) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 113.42(11) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 114.28(11) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 113.49(11) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 115.10(11) . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 113.33(10) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 114.97(11) . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 113.15(11) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C18 N1 C1 C6 178.04(11) . . . . ?
C18 N1 C1 C2 -1.9(2) . . . . ?
C6 C1 C2 C3 -0.29(18) . . . . ?
N1 C1 C2 C3 179.60(11) . . . . ?
C1 C2 C3 C4 -0.15(19) . . . . ?
C7 O1 C4 C5 -0.79(17) . . . . ?
C7 O1 C4 C3 178.96(10) . . . . ?
C2 C3 C4 O1 -179.22(10) . . . . ?
C2 C3 C4 C5 0.55(18) . . . . ?
O1 C4 C5 C6 179.25(11) . . . . ?
C3 C4 C5 C6 -0.49(18) . . . . ?
C4 C5 C6 C1 0.05(18) . . . . ?
C2 C1 C6 C5 0.34(18) . . . . ?
N1 C1 C6 C5 -179.56(11) . . . . ?
C4 O1 C7 C8 179.78(9) . . . . ?
O1 C7 C8 C9 -174.21(9) . . . . ?
C7 C8 C9 C10 179.04(10) . . . . ?
C8 C9 C10 C11 -178.92(10) . . . . ?
C9 C10 C11 C12 179.75(10) . . . . ?
C10 C11 C12 C13 178.93(10) . . . . ?
C11 C12 C13 C14 -178.63(11) . . . . ?
C12 C13 C14 C15 177.25(10) . . . . ?
C13 C14 C15 C16 178.65(12) . . . . ?
C14 C15 C16 C17 178.35(12) . . . . ?
C1 N1 C18 C19 179.40(10) . . . . ?
N1 C18 C19 C24 177.25(12) . . . . ?
N1 C18 C19 C20 -3.8(2) . . . . ?
C24 C19 C20 C21 0.05(19) . . . . ?
C18 C19 C20 C21 -178.91(11) . . . . ?
C19 C20 C21 C22 -1.70(19) . . . . ?
C19 C20 C21 C25 176.36(12) . . . . ?
C26 O2 C22 C23 3.42(19) . . . . ?
C26 O2 C22 C21 -176.80(11) . . . . ?
C20 C21 C22 O2 -177.85(10) . . . . ?
C25 C21 C22 O2 4.06(17) . . . . ?
C20 C21 C22 C23 1.94(19) . . . . ?
C25 C21 C22 C23 -176.15(13) . . . . ?
O2 C22 C23 C24 179.24(12) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C22 C23 C24 C19 -1.2(2) . . . . ?
C20 C19 C24 C23 1.4(2) . . . . ?
C18 C19 C24 C23 -179.59(12) . . . . ?
C22 O2 C26 C27 -176.30(10) . . . . ?
O2 C26 C27 C28 -172.86(11) . . . . ?
C26 C27 C28 C29 179.23(11) . . . . ?
C27 C28 C29 C30 -176.53(11) . . . . ?
C28 C29 C30 C31 178.33(11) . . . . ?
C29 C30 C31 C32 -178.74(11) . . . . ?
C30 C31 C32 C33 -179.21(11) . . . . ?
C31 C32 C33 C34 179.50(11) . . . . ?
C32 C33 C34 C35 -178.87(11) . . . . ?
C33 C34 C35 C36 -179.12(12) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.038


_chemical_properties_physical    Light-sensitive,Photo-sensitive
