# 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. 
# 
#######################################################################

data_230908d
_database_code_depnum_ccdc_archive 'CCDC 2294000'
loop_
_audit_author_name
_audit_author_address
A
;nanjing university
China
;
_audit_update_record             
;
2023-09-09 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35 N O5'
_chemical_formula_weight         537.63

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0218(12)
_cell_length_b                   11.6603(13)
_cell_length_c                   12.6999(14)
_cell_angle_alpha                71.954(2)
_cell_angle_beta                 81.725(3)
_cell_angle_gamma                81.160(3)
_cell_volume                     1525.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1743
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      23.479

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7396
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5277
_reflns_number_gt                2866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5277
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4767(2) 0.63507(19) 0.54454(17) 0.0528(6) Uani 1 1 d . . .
H1 H 0.5348 0.5758 0.5493 0.063 Uiso 1 1 calc R . .
O1 O 0.34518(17) 0.57066(16) 0.45292(15) 0.0565(5) Uani 1 1 d . . .
O2 O -0.15347(18) 0.58176(19) 0.77735(16) 0.0708(6) Uani 1 1 d . . .
O3 O -0.0462(2) 0.4314(2) 0.8980(2) 0.1089(9) Uani 1 1 d . . .
O4 O 0.1851(2) 1.10478(18) 0.08880(17) 0.0820(7) Uani 1 1 d . . .
O5 O 0.1609(2) 0.9599(2) 0.01322(19) 0.0939(8) Uani 1 1 d . . .
C1 C 0.3715(3) 0.6429(2) 0.4981(2) 0.0468(7) Uani 1 1 d . . .
C2 C 0.2854(2) 0.7595(2) 0.5123(2) 0.0426(6) Uani 1 1 d . . .
C3 C 0.3697(2) 0.8115(2) 0.56884(19) 0.0431(6) Uani 1 1 d . . .
C4 C 0.4807(3) 0.7350(2) 0.5844(2) 0.0467(7) Uani 1 1 d . . .
C5 C 0.5766(3) 0.7605(3) 0.6308(2) 0.0572(8) Uani 1 1 d . . .
H5 H 0.6496 0.7082 0.6409 0.069 Uiso 1 1 calc R . .
C6 C 0.5595(3) 0.8668(3) 0.6617(2) 0.0628(8) Uani 1 1 d . . .
H6 H 0.6221 0.8861 0.6928 0.075 Uiso 1 1 calc R . .
C7 C 0.4500(3) 0.9449(3) 0.6467(2) 0.0614(8) Uani 1 1 d . . .
H7 H 0.4399 1.0151 0.6687 0.074 Uiso 1 1 calc R . .
C8 C 0.3548(3) 0.9181(2) 0.5985(2) 0.0543(7) Uani 1 1 d . . .
H8 H 0.2826 0.9712 0.5867 0.065 Uiso 1 1 calc R . .
C9 C 0.1680(2) 0.7133(2) 0.5859(2) 0.0449(7) Uani 1 1 d . . .
C10 C 0.1398(3) 0.7201(2) 0.6952(2) 0.0524(7) Uani 1 1 d . . .
H10 H 0.1918 0.7552 0.7247 0.063 Uiso 1 1 calc R . .
C11 C 0.0343(3) 0.6746(3) 0.7603(2) 0.0601(8) Uani 1 1 d . . .
H11 H 0.0162 0.6790 0.8328 0.072 Uiso 1 1 calc R . .
C12 C -0.0425(3) 0.6234(3) 0.7158(2) 0.0566(8) Uani 1 1 d . . .
C13 C -0.0176(3) 0.6155(3) 0.6075(2) 0.0616(8) Uani 1 1 d . . .
H13 H -0.0704 0.5809 0.5785 0.074 Uiso 1 1 calc R . .
C14 C 0.0879(3) 0.6605(3) 0.5435(2) 0.0579(8) Uani 1 1 d . . .
H14 H 0.1054 0.6554 0.4711 0.070 Uiso 1 1 calc R . .
C15 C -0.1449(3) 0.4807(3) 0.8668(3) 0.0683(9) Uani 1 1 d . . .
C16 C -0.2689(3) 0.4420(3) 0.9172(2) 0.0607(8) Uani 1 1 d . . .
H16 H -0.3266 0.5152 0.9158 0.073 Uiso 1 1 calc R . .
C17 C -0.3161(3) 0.3739(3) 0.8486(3) 0.0794(10) Uani 1 1 d . . .
H17A H -0.2567 0.3047 0.8438 0.095 Uiso 1 1 calc R . .
H17B H -0.3242 0.4272 0.7736 0.095 Uiso 1 1 calc R . .
C18 C -0.4414(3) 0.3300(3) 0.9011(3) 0.0880(11) Uani 1 1 d . . .
H18A H -0.5029 0.3998 0.8977 0.106 Uiso 1 1 calc R . .
H18B H -0.4662 0.2831 0.8584 0.106 Uiso 1 1 calc R . .
C19 C -0.4373(4) 0.2527(3) 1.0212(3) 0.0942(12) Uani 1 1 d . . .
H19A H -0.5193 0.2318 1.0528 0.113 Uiso 1 1 calc R . .
H19B H -0.3835 0.1779 1.0242 0.113 Uiso 1 1 calc R . .
C20 C -0.3905(3) 0.3200(4) 1.0892(3) 0.0917(12) Uani 1 1 d . . .
H20A H -0.3832 0.2668 1.1643 0.110 Uiso 1 1 calc R . .
H20B H -0.4499 0.3894 1.0937 0.110 Uiso 1 1 calc R . .
C21 C -0.2654(3) 0.3636(3) 1.0386(3) 0.0850(11) Uani 1 1 d . . .
H21A H -0.2039 0.2938 1.0423 0.102 Uiso 1 1 calc R . .
H21B H -0.2414 0.4104 1.0818 0.102 Uiso 1 1 calc R . .
C22 C 0.2572(3) 0.8484(2) 0.3978(2) 0.0458(7) Uani 1 1 d . . .
C23 C 0.3409(3) 0.8555(2) 0.3035(2) 0.0542(8) Uani 1 1 d . . .
H23 H 0.4141 0.8034 0.3089 0.065 Uiso 1 1 calc R . .
C24 C 0.3172(3) 0.9399(3) 0.2002(2) 0.0639(8) Uani 1 1 d . . .
H24 H 0.3746 0.9437 0.1382 0.077 Uiso 1 1 calc R . .
C25 C 0.2088(3) 1.0166(3) 0.1913(2) 0.0610(8) Uani 1 1 d . . .
C26 C 0.1252(3) 1.0131(3) 0.2832(3) 0.0702(9) Uani 1 1 d . . .
H26 H 0.0527 1.0662 0.2772 0.084 Uiso 1 1 calc R . .
C27 C 0.1493(3) 0.9297(2) 0.3856(2) 0.0615(8) Uani 1 1 d . . .
H27 H 0.0921 0.9282 0.4473 0.074 Uiso 1 1 calc R . .
C28 C 0.1662(3) 1.0655(3) 0.0005(3) 0.0686(9) Uani 1 1 d . . .
C29 C 0.1545(3) 1.1686(3) -0.1050(2) 0.0657(9) Uani 1 1 d . . .
H29 H 0.0845 1.2265 -0.0905 0.079 Uiso 1 1 calc R . .
C30 C 0.2687(4) 1.2355(3) -0.1383(3) 0.0991(12) Uani 1 1 d . . .
H30A H 0.3407 1.1787 -0.1472 0.119 Uiso 1 1 calc R . .
H30B H 0.2800 1.2685 -0.0795 0.119 Uiso 1 1 calc R . .
C31 C 0.2577(4) 1.3400(3) -0.2486(3) 0.1038(13) Uani 1 1 d . . .
H31A H 0.1922 1.4020 -0.2369 0.125 Uiso 1 1 calc R . .
H31B H 0.3343 1.3766 -0.2702 0.125 Uiso 1 1 calc R . .
C32 C 0.2304(4) 1.2944(4) -0.3413(3) 0.1007(13) Uani 1 1 d . . .
H32A H 0.2187 1.3624 -0.4077 0.121 Uiso 1 1 calc R . .
H32B H 0.2999 1.2391 -0.3588 0.121 Uiso 1 1 calc R . .
C33 C 0.1163(4) 1.2303(4) -0.3075(3) 0.1139(15) Uani 1 1 d . . .
H33A H 0.1029 1.1987 -0.3666 0.137 Uiso 1 1 calc R . .
H33B H 0.0456 1.2881 -0.2976 0.137 Uiso 1 1 calc R . .
C34 C 0.1260(4) 1.1255(4) -0.1992(3) 0.0976(12) Uani 1 1 d . . .
H34A H 0.0489 1.0900 -0.1782 0.117 Uiso 1 1 calc R . .
H34B H 0.1907 1.0631 -0.2115 0.117 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.353(3) . ?
N1 C4 1.415(3) . ?
N1 H1 0.8600 . ?
O1 C1 1.243(3) . ?
O2 C15 1.363(3) . ?
O2 C12 1.419(3) . ?
O3 C15 1.210(4) . ?
O4 C28 1.388(4) . ?
O4 C25 1.416(3) . ?
O5 C28 1.200(3) . ?
C1 C2 1.577(3) . ?
C2 C3 1.544(3) . ?
C2 C22 1.543(3) . ?
C2 C9 1.547(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.399(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.399(4) . ?
C9 C10 1.402(3) . ?
C10 C11 1.400(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.495(4) . ?
C16 C21 1.532(4) . ?
C16 C17 1.532(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.535(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.516(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.517(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.392(3) . ?
C22 C27 1.398(4) . ?
C23 C24 1.406(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.505(4) . ?
C29 C34 1.519(4) . ?
C29 C30 1.522(4) . ?
C29 H29 0.9800 . ?
C30 C31 1.552(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.517(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.502(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.535(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 112.6(2) . . ?
C1 N1 H1 123.7 . . ?
C4 N1 H1 123.7 . . ?
C15 O2 C12 118.2(2) . . ?
C28 O4 C25 118.5(2) . . ?
O1 C1 N1 126.6(2) . . ?
O1 C1 C2 125.1(3) . . ?
N1 C1 C2 108.3(2) . . ?
C3 C2 C22 111.01(19) . . ?
C3 C2 C9 114.9(2) . . ?
C22 C2 C9 112.8(2) . . ?
C3 C2 C1 100.4(2) . . ?
C22 C2 C1 110.76(19) . . ?
C9 C2 C1 106.11(19) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 131.4(3) . . ?
C4 C3 C2 109.4(2) . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 N1 128.4(3) . . ?
C3 C4 N1 109.2(2) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 119.3(3) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C14 C9 C10 118.4(2) . . ?
C14 C9 C2 119.3(2) . . ?
C10 C9 C2 122.3(2) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 O2 120.9(3) . . ?
C13 C12 O2 117.6(3) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O3 C15 O2 121.5(3) . . ?
O3 C15 C16 126.5(3) . . ?
O2 C15 C16 112.0(3) . . ?
C15 C16 C21 111.5(3) . . ?
C15 C16 C17 110.5(2) . . ?
C21 C16 C17 110.5(2) . . ?
C15 C16 H16 108.1 . . ?
C21 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C16 C17 C18 111.2(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 112.2(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 110.8(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.9(3) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C16 111.8(3) . . ?
C20 C21 H21A 109.3 . . ?
C16 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C16 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 117.0(2) . . ?
C23 C22 C2 121.5(2) . . ?
C27 C22 C2 121.4(2) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 O4 119.2(3) . . ?
C24 C25 O4 120.4(3) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
O5 C28 O4 120.6(3) . . ?
O5 C28 C29 127.4(3) . . ?
O4 C28 C29 112.0(3) . . ?
C28 C29 C34 111.5(3) . . ?
C28 C29 C30 111.6(3) . . ?
C34 C29 C30 111.2(3) . . ?
C28 C29 H29 107.5 . . ?
C34 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C29 C30 C31 111.5(3) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 111.4(3) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.6(3) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 112.2(3) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C29 C34 C33 111.5(3) . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?

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
C4 N1 C1 O1 177.2(2) . . . . ?
C4 N1 C1 C2 -3.6(3) . . . . ?
O1 C1 C2 C3 -178.1(2) . . . . ?
N1 C1 C2 C3 2.8(2) . . . . ?
O1 C1 C2 C22 -60.8(3) . . . . ?
N1 C1 C2 C22 120.1(2) . . . . ?
O1 C1 C2 C9 61.9(3) . . . . ?
N1 C1 C2 C9 -117.2(2) . . . . ?
C22 C2 C3 C8 58.1(3) . . . . ?
C9 C2 C3 C8 -71.4(3) . . . . ?
C1 C2 C3 C8 175.2(2) . . . . ?
C22 C2 C3 C4 -118.2(2) . . . . ?
C9 C2 C3 C4 112.3(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C8 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C5 178.1(2) . . . . ?
C8 C3 C4 N1 -177.8(2) . . . . ?
C2 C3 C4 N1 -1.0(3) . . . . ?
C1 N1 C4 C5 -176.0(2) . . . . ?
C1 N1 C4 C3 3.0(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
N1 C4 C5 C6 178.5(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C4 C3 C8 C7 -2.0(4) . . . . ?
C2 C3 C8 C7 -177.9(2) . . . . ?
C6 C7 C8 C3 1.7(4) . . . . ?
C3 C2 C9 C14 -177.7(2) . . . . ?
C22 C2 C9 C14 53.7(3) . . . . ?
C1 C2 C9 C14 -67.8(3) . . . . ?
C3 C2 C9 C10 0.9(3) . . . . ?
C22 C2 C9 C10 -127.7(3) . . . . ?
C1 C2 C9 C10 110.9(3) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C2 C9 C10 C11 -178.4(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 O2 -176.9(2) . . . . ?
C15 O2 C12 C11 -70.3(4) . . . . ?
C15 O2 C12 C13 112.6(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
O2 C12 C13 C14 177.3(2) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
C2 C9 C14 C13 178.7(3) . . . . ?
C12 O2 C15 O3 4.6(5) . . . . ?
C12 O2 C15 C16 -175.1(3) . . . . ?
O3 C15 C16 C21 22.3(5) . . . . ?
O2 C15 C16 C21 -157.9(3) . . . . ?
O3 C15 C16 C17 -101.0(4) . . . . ?
O2 C15 C16 C17 78.8(3) . . . . ?
C15 C16 C17 C18 178.2(3) . . . . ?
C21 C16 C17 C18 54.3(4) . . . . ?
C16 C17 C18 C19 -55.4(4) . . . . ?
C17 C18 C19 C20 55.1(4) . . . . ?
C18 C19 C20 C21 -55.0(4) . . . . ?
C19 C20 C21 C16 55.4(4) . . . . ?
C15 C16 C21 C20 -177.9(3) . . . . ?
C17 C16 C21 C20 -54.6(4) . . . . ?
C3 C2 C22 C23 80.7(3) . . . . ?
C9 C2 C22 C23 -148.7(2) . . . . ?
C1 C2 C22 C23 -29.9(3) . . . . ?
C3 C2 C22 C27 -95.9(3) . . . . ?
C9 C2 C22 C27 34.8(3) . . . . ?
C1 C2 C22 C27 153.5(3) . . . . ?
C27 C22 C23 C24 -0.8(4) . . . . ?
C2 C22 C23 C24 -177.5(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C23 C24 C25 O4 177.9(2) . . . . ?
C28 O4 C25 C26 -115.4(3) . . . . ?
C28 O4 C25 C24 68.2(4) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
O4 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C23 C22 C27 C26 1.1(4) . . . . ?
C2 C22 C27 C26 177.8(3) . . . . ?
C25 O4 C28 O5 5.5(5) . . . . ?
C25 O4 C28 C29 -174.5(3) . . . . ?
O5 C28 C29 C34 3.5(5) . . . . ?
O4 C28 C29 C34 -176.5(3) . . . . ?
O5 C28 C29 C30 -121.5(4) . . . . ?
O4 C28 C29 C30 58.5(4) . . . . ?
C28 C29 C30 C31 178.7(3) . . . . ?
C34 C29 C30 C31 53.6(4) . . . . ?
C29 C30 C31 C32 -54.7(5) . . . . ?
C30 C31 C32 C33 55.5(5) . . . . ?
C31 C32 C33 C34 -56.2(5) . . . . ?
C28 C29 C34 C33 -179.0(3) . . . . ?
C30 C29 C34 C33 -53.8(4) . . . . ?
C32 C33 C34 C29 55.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041
