# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_dd18068_0m
_database_code_depnum_ccdc_archive 'CCDC 1917041'
loop_
_audit_author_name
_audit_author_address
E-a
;wenzhou university
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H29 N O3'
_chemical_formula_weight         547.62

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                   9.8324(3)
_cell_length_b                   10.2354(3)
_cell_length_c                   15.6234(5)
_cell_angle_alpha                103.2290(10)
_cell_angle_beta                 97.7420(10)
_cell_angle_gamma                105.1910(10)
_cell_volume                     1445.05(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      5.677
_cell_measurement_theta_max      54.524

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25719
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5643
_reflns_number_gt                4472
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0476P)²+0.2695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5643
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_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 0.71380(11) 0.79299(11) 0.86846(6) 0.0466(3) Uani 1 1 d . . . . .
O2 O 0.62485(10) 0.70234(10) 0.60025(6) 0.0433(2) Uani 1 1 d . . . . .
O3 O 0.36770(12) 0.50359(15) 0.74758(10) 0.0767(4) Uani 1 1 d . . . . .
N1 N 0.56269(12) 0.66993(12) 0.73370(8) 0.0415(3) Uani 1 1 d . . . . .
C1 C 0.69001(14) 0.77271(14) 0.78744(9) 0.0379(3) Uani 1 1 d . . . . .
C2 C 0.78710(14) 0.84231(14) 0.73717(9) 0.0364(3) Uani 1 1 d . . . . .
C3 C 0.75802(14) 0.78894(14) 0.64617(9) 0.0374(3) Uani 1 1 d . . . . .
C4 C 0.51002(14) 0.69823(15) 0.64982(9) 0.0415(3) Uani 1 1 d . . . . .
C5 C 0.38289(17) 0.58230(19) 0.58696(11) 0.0581(4) Uani 1 1 d . . . . .
H5A H 0.3653 0.6030 0.5303 0.087 Uiso 1 1 calc R U . . .
H5B H 0.2991 0.5762 0.6129 0.087 Uiso 1 1 calc R U . . .
H5C H 0.4037 0.4942 0.5778 0.087 Uiso 1 1 calc R U . . .
C6 C 0.47817(15) 0.83931(16) 0.66930(9) 0.0444(3) Uani 1 1 d . . . . .
C7 C 0.40142(18) 0.8696(2) 0.73551(11) 0.0582(4) Uani 1 1 d . . . . .
H7 H 0.3743 0.8063 0.7689 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3650(2) 0.9935(2) 0.75215(13) 0.0750(6) Uani 1 1 d . . . . .
H8 H 0.3132 1.0128 0.7966 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4048(2) 1.0879(2) 0.70346(15) 0.0784(6) Uani 1 1 d . . . . .
H9 H 0.3802 1.1711 0.7148 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4806(2) 1.0590(2) 0.63830(15) 0.0738(5) Uani 1 1 d . . . . .
H10 H 0.5084 1.1233 0.6056 0.089 Uiso 1 1 calc R U . . .
C11 C 0.51664(18) 0.93467(19) 0.62043(12) 0.0581(4) Uani 1 1 d . . . . .
H11 H 0.5670 0.9154 0.5752 0.070 Uiso 1 1 calc R U . . .
C12 C 0.85805(15) 0.80612(14) 0.58440(9) 0.0394(3) Uani 1 1 d . . . . .
C13 C 0.80813(17) 0.80160(17) 0.49584(10) 0.0510(4) Uani 1 1 d . . . . .
H13 H 0.7120 0.7942 0.4765 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8998(2) 0.80805(19) 0.43648(11) 0.0608(4) Uani 1 1 d . . . . .
H14 H 0.8656 0.8061 0.3776 0.073 Uiso 1 1 calc R U . . .
C15 C 1.04150(19) 0.81738(18) 0.46414(11) 0.0589(4) Uani 1 1 d . . . . .
H15 H 1.1030 0.8212 0.4239 0.071 Uiso 1 1 calc R U . . .
C16 C 1.09240(18) 0.82112(18) 0.55126(11) 0.0565(4) Uani 1 1 d . . . . .
H16 H 1.1884 0.8273 0.5698 0.068 Uiso 1 1 calc R U . . .
C17 C 1.00185(16) 0.81579(16) 0.61140(10) 0.0478(4) Uani 1 1 d . . . . .
H17 H 1.0371 0.8187 0.6703 0.057 Uiso 1 1 calc R U . . .
C18 C 0.91224(14) 0.96620(14) 0.78706(9) 0.0369(3) Uani 1 1 d . . . . .
C19 C 0.93605(17) 1.08765(16) 0.75838(10) 0.0485(4) Uani 1 1 d . . . . .
H19 H 0.8773 1.0873 0.7064 0.058 Uiso 1 1 calc R U . . .
C20 C 1.04497(19) 1.20848(17) 0.80552(12) 0.0587(4) Uani 1 1 d . . . . .
H20 H 1.0607 1.2881 0.7846 0.070 Uiso 1 1 calc R U . . .
C21 C 1.13030(18) 1.21135(18) 0.88346(12) 0.0598(4) Uani 1 1 d . . . . .
H21 H 1.2024 1.2937 0.9161 0.072 Uiso 1 1 calc R U . . .
C22 C 1.10934(16) 1.09239(18) 0.91345(11) 0.0541(4) Uani 1 1 d . . . . .
H22 H 1.1676 1.0944 0.9661 0.065 Uiso 1 1 calc R U . . .
C23 C 1.00172(15) 0.97007(16) 0.86527(9) 0.0433(3) Uani 1 1 d . . . . .
H23 H 0.9890 0.8897 0.8853 0.052 Uiso 1 1 calc R U . . .
C24 C 0.49761(16) 0.55246(16) 0.76282(11) 0.0485(4) Uani 1 1 d . . . . .
C25 C 0.59657(15) 0.48860(15) 0.80862(10) 0.0444(3) Uani 1 1 d . . . . .
C26 C 0.54157(16) 0.41642(15) 0.86419(10) 0.0472(4) Uani 1 1 d . . . . .
H26 H 0.4521 0.4240 0.8733 0.057 Uiso 1 1 calc R U . . .
C27 C 0.59546(15) 0.32807(15) 0.91320(10) 0.0446(3) Uani 1 1 d . . . . .
C28 C 0.52857(17) 0.29491(17) 0.98176(10) 0.0512(4) Uani 1 1 d . . . . .
H28 H 0.4563 0.3335 0.9966 0.061 Uiso 1 1 calc R U . . .
C29 C 0.56656(19) 0.2066(2) 1.02814(12) 0.0625(5) Uani 1 1 d . . . . .
H29 H 0.5210 0.1868 1.0742 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6722(2) 0.1476(2) 1.00638(13) 0.0672(5) Uani 1 1 d . . . . .
H30 H 0.6986 0.0880 1.0377 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7387(2) 0.17717(19) 0.93803(13) 0.0649(5) Uani 1 1 d . . . . .
H31 H 0.8096 0.1366 0.9230 0.078 Uiso 1 1 calc R U . . .
C32 C 0.70156(18) 0.26584(18) 0.89176(12) 0.0575(4) Uani 1 1 d . . . . .
H32 H 0.7475 0.2847 0.8457 0.069 Uiso 1 1 calc R U . . .
C33 C 0.74118(16) 0.50428(15) 0.78625(11) 0.0478(4) Uani 1 1 d . . . . .
C34 C 0.86620(18) 0.55927(18) 0.85208(14) 0.0632(5) Uani 1 1 d . . . . .
H34 H 0.8609 0.5869 0.9122 0.076 Uiso 1 1 calc R U . . .
C35 C 0.9998(2) 0.5733(2) 0.8285(2) 0.0864(7) Uani 1 1 d . . . . .
H35 H 1.0835 0.6092 0.8729 0.104 Uiso 1 1 calc R U . . .
C36 C 1.0080(3) 0.5341(3) 0.7395(2) 0.0975(9) Uani 1 1 d . . . . .
H36 H 1.0973 0.5434 0.7238 0.117 Uiso 1 1 calc R U . . .
C37 C 0.8865(3) 0.4822(2) 0.67472(19) 0.0892(7) Uani 1 1 d . . . . .
H37 H 0.8927 0.4567 0.6146 0.107 Uiso 1 1 calc R U . . .
C38 C 0.7540(2) 0.46690(19) 0.69717(13) 0.0639(5) Uani 1 1 d . . . . .
H38 H 0.6714 0.4309 0.6519 0.077 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 C1 1.2143(16) . ?
O2 C3 1.3647(16) . ?
O2 C4 1.4498(16) . ?
O3 C24 1.2112(18) . ?
N1 C24 1.4099(18) . ?
N1 C1 1.4147(18) . ?
N1 C4 1.4625(17) . ?
C1 C2 1.4620(18) . ?
C2 C3 1.3618(18) . ?
C2 C18 1.4836(19) . ?
C3 C12 1.4739(18) . ?
C4 C5 1.514(2) . ?
C4 C6 1.529(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.380(2) . ?
C6 C7 1.386(2) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.390(2) . ?
C12 C17 1.391(2) . ?
C13 C14 1.378(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.390(2) . ?
C18 C23 1.3922(19) . ?
C19 C20 1.377(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.499(2) . ?
C25 C26 1.343(2) . ?
C25 C33 1.487(2) . ?
C26 C27 1.464(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(2) . ?
C27 C32 1.397(2) . ?
C28 C29 1.373(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.385(2) . ?
C33 C38 1.389(2) . ?
C34 C35 1.392(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.353(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(3) . ?
C37 H37 0.9300 . ?
C38 H38 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
C3 O2 C4 115.79(10) . . ?
C24 N1 C1 119.96(12) . . ?
C24 N1 C4 125.58(12) . . ?
C1 N1 C4 114.46(11) . . ?
O1 C1 N1 119.92(12) . . ?
O1 C1 C2 125.29(13) . . ?
N1 C1 C2 114.72(11) . . ?
C3 C2 C1 117.87(12) . . ?
C3 C2 C18 123.19(12) . . ?
C1 C2 C18 118.94(11) . . ?
C2 C3 O2 121.40(12) . . ?
C2 C3 C12 128.02(12) . . ?
O2 C3 C12 110.50(11) . . ?
O2 C4 N1 105.65(10) . . ?
O2 C4 C5 103.64(11) . . ?
N1 C4 C5 115.24(12) . . ?
O2 C4 C6 110.55(11) . . ?
N1 C4 C6 110.42(11) . . ?
C5 C4 C6 110.96(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.67(15) . . ?
C11 C6 C4 122.46(14) . . ?
C7 C6 C4 118.79(14) . . ?
C8 C7 C6 120.36(18) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.39(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.61(18) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.55(19) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.43(17) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C17 118.58(13) . . ?
C13 C12 C3 120.62(13) . . ?
C17 C12 C3 120.60(12) . . ?
C14 C13 C12 120.60(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.12(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.04(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.30(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.35(14) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.06(13) . . ?
C19 C18 C2 118.83(12) . . ?
C23 C18 C2 122.96(12) . . ?
C20 C19 C18 121.24(14) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.94(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.08(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.05(15) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.60(14) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O3 C24 N1 120.57(14) . . ?
O3 C24 C25 122.56(14) . . ?
N1 C24 C25 116.80(12) . . ?
C26 C25 C33 126.09(14) . . ?
C26 C25 C24 115.40(13) . . ?
C33 C25 C24 118.45(12) . . ?
C25 C26 C27 132.33(14) . . ?
C25 C26 H26 113.8 . . ?
C27 C26 H26 113.8 . . ?
C28 C27 C32 117.46(14) . . ?
C28 C27 C26 117.57(13) . . ?
C32 C27 C26 124.78(13) . . ?
C29 C28 C27 121.68(14) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.81(15) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.67(16) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.75(15) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 120.62(15) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C38 118.06(16) . . ?
C34 C33 C25 121.82(15) . . ?
C38 C33 C25 120.10(15) . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?

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
C24 N1 C1 O1 -28.19(18) . . . . ?
C4 N1 C1 O1 151.79(12) . . . . ?
C24 N1 C1 C2 149.01(12) . . . . ?
C4 N1 C1 C2 -31.01(15) . . . . ?
O1 C1 C2 C3 167.49(13) . . . . ?
N1 C1 C2 C3 -9.53(17) . . . . ?
O1 C1 C2 C18 -12.1(2) . . . . ?
N1 C1 C2 C18 170.83(11) . . . . ?
C1 C2 C3 O2 18.66(18) . . . . ?
C18 C2 C3 O2 -161.72(12) . . . . ?
C1 C2 C3 C12 -157.99(13) . . . . ?
C18 C2 C3 C12 21.6(2) . . . . ?
C4 O2 C3 C2 14.21(17) . . . . ?
C4 O2 C3 C12 -168.61(11) . . . . ?
C3 O2 C4 N1 -51.58(14) . . . . ?
C3 O2 C4 C5 -173.16(12) . . . . ?
C3 O2 C4 C6 67.89(14) . . . . ?
C24 N1 C4 O2 -119.79(13) . . . . ?
C1 N1 C4 O2 60.23(14) . . . . ?
C24 N1 C4 C5 -6.0(2) . . . . ?
C1 N1 C4 C5 173.98(12) . . . . ?
C24 N1 C4 C6 120.65(15) . . . . ?
C1 N1 C4 C6 -59.33(14) . . . . ?
O2 C4 C6 C11 20.60(18) . . . . ?
N1 C4 C6 C11 137.15(14) . . . . ?
C5 C4 C6 C11 -93.80(17) . . . . ?
O2 C4 C6 C7 -162.71(12) . . . . ?
N1 C4 C6 C7 -46.16(17) . . . . ?
C5 C4 C6 C7 82.88(16) . . . . ?
C11 C6 C7 C8 -0.3(2) . . . . ?
C4 C6 C7 C8 -177.06(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C7 C6 C11 C10 0.8(2) . . . . ?
C4 C6 C11 C10 177.53(15) . . . . ?
C9 C10 C11 C6 -1.0(3) . . . . ?
C2 C3 C12 C13 -151.64(15) . . . . ?
O2 C3 C12 C13 31.42(18) . . . . ?
C2 C3 C12 C17 33.6(2) . . . . ?
O2 C3 C12 C17 -143.39(13) . . . . ?
C17 C12 C13 C14 -0.7(2) . . . . ?
C3 C12 C13 C14 -175.56(14) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C13 C12 C17 C16 0.2(2) . . . . ?
C3 C12 C17 C16 175.08(14) . . . . ?
C3 C2 C18 C19 49.91(18) . . . . ?
C1 C2 C18 C19 -130.47(13) . . . . ?
C3 C2 C18 C23 -134.65(14) . . . . ?
C1 C2 C18 C23 44.97(18) . . . . ?
C23 C18 C19 C20 0.1(2) . . . . ?
C2 C18 C19 C20 175.81(13) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 -1.0(2) . . . . ?
C19 C18 C23 C22 1.1(2) . . . . ?
C2 C18 C23 C22 -174.38(13) . . . . ?
C1 N1 C24 O3 144.12(16) . . . . ?
C4 N1 C24 O3 -35.9(2) . . . . ?
C1 N1 C24 C25 -38.81(19) . . . . ?
C4 N1 C24 C25 141.22(14) . . . . ?
O3 C24 C25 C26 -27.1(2) . . . . ?
N1 C24 C25 C26 155.86(14) . . . . ?
O3 C24 C25 C33 150.16(17) . . . . ?
N1 C24 C25 C33 -26.8(2) . . . . ?
C33 C25 C26 C27 -4.4(3) . . . . ?
C24 C25 C26 C27 172.70(16) . . . . ?
C25 C26 C27 C28 165.07(17) . . . . ?
C25 C26 C27 C32 -20.1(3) . . . . ?
C32 C27 C28 C29 1.2(2) . . . . ?
C26 C27 C28 C29 176.45(16) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C27 0.0(3) . . . . ?
C28 C27 C32 C31 -0.9(3) . . . . ?
C26 C27 C32 C31 -175.75(17) . . . . ?
C26 C25 C33 C34 -56.7(2) . . . . ?
C24 C25 C33 C34 126.33(16) . . . . ?
C26 C25 C33 C38 125.04(18) . . . . ?
C24 C25 C33 C38 -51.9(2) . . . . ?
C38 C33 C34 C35 -1.2(2) . . . . ?
C25 C33 C34 C35 -179.52(15) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C36 C37 C38 C33 0.1(3) . . . . ?
C34 C33 C38 C37 0.8(2) . . . . ?
C25 C33 C38 C37 179.11(16) . . . . ?

_refine_diff_density_max         0.146
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4

