# 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_mo_dd22073_0m
_database_code_depnum_ccdc_archive 'CCDC 2314497'
loop_
_audit_author_name
_audit_author_address
'Haodong Xie'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 N O2'
_chemical_formula_weight         445.53

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.8591(8)
_cell_length_b                   9.4831(3)
_cell_length_c                   19.0167(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.0080(10)
_cell_angle_gamma                90
_cell_volume                     4852.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      4.678
_cell_measurement_theta_max      52.239

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            29026
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4749
_reflns_number_gt                3708
_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)+(0.0504P)²+2.1367P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4749
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.42784(4) 0.92435(15) 0.43917(7) 0.0690(4) Uani 1 1 d . . . . .
O2 O 0.43356(4) 0.82887(12) 0.54801(6) 0.0517(3) Uani 1 1 d . . . . .
N1 N 0.36549(5) 0.64004(12) 0.43793(7) 0.0435(3) Uani 1 1 d . . . . .
C1 C 0.35185(6) 0.53652(15) 0.48640(8) 0.0450(4) Uani 1 1 d . . . . .
H1 H 0.3239 0.4798 0.4588 0.054 Uiso 1 1 calc R U . . .
C2 C 0.33460(6) 0.62877(16) 0.53827(9) 0.0465(4) Uani 1 1 d . . . . .
H2 H 0.3222 0.5939 0.5758 0.056 Uiso 1 1 calc R U . . .
C3 C 0.33850(5) 0.76455(16) 0.52592(8) 0.0422(3) Uani 1 1 d . . . . .
C4 C 0.35815(5) 0.78712(15) 0.45844(8) 0.0407(3) Uani 1 1 d . . . . .
C5 C 0.31996(5) 0.86885(16) 0.40063(8) 0.0431(3) Uani 1 1 d . . . . .
C6 C 0.32350(7) 1.01352(17) 0.39014(10) 0.0556(4) Uani 1 1 d . . . . .
H6 H 0.3517 1.0623 0.4154 0.067 Uiso 1 1 calc R U . . .
C7 C 0.28525(8) 1.0851(2) 0.34230(11) 0.0669(5) Uani 1 1 d . . . . .
H7 H 0.2880 1.1816 0.3356 0.080 Uiso 1 1 calc R U . . .
C8 C 0.24334(7) 1.0150(2) 0.30475(11) 0.0675(5) Uani 1 1 d . . . . .
H8 H 0.2177 1.0637 0.2730 0.081 Uiso 1 1 calc R U . . .
C9 C 0.23958(6) 0.8717(2) 0.31457(10) 0.0603(4) Uani 1 1 d . . . . .
H9 H 0.2114 0.8234 0.2890 0.072 Uiso 1 1 calc R U . . .
C10 C 0.27744(6) 0.79968(18) 0.36222(9) 0.0506(4) Uani 1 1 d . . . . .
H10 H 0.2744 0.7032 0.3687 0.061 Uiso 1 1 calc R U . . .
C11 C 0.32827(6) 0.88068(16) 0.57223(9) 0.0460(4) Uani 1 1 d . . . . .
C12 C 0.29287(6) 0.98422(18) 0.54730(10) 0.0560(4) Uani 1 1 d . . . . .
H12 H 0.2750 0.9849 0.4987 0.067 Uiso 1 1 calc R U . . .
C13 C 0.28389(7) 1.0869(2) 0.59424(12) 0.0656(5) Uani 1 1 d . . . . .
H13 H 0.2603 1.1564 0.5767 0.079 Uiso 1 1 calc R U . . .
C14 C 0.30960(8) 1.0867(2) 0.66637(13) 0.0744(6) Uani 1 1 d . . . . .
H14 H 0.3032 1.1553 0.6978 0.089 Uiso 1 1 calc R U . . .
C15 C 0.34480(9) 0.9845(2) 0.69184(11) 0.0737(6) Uani 1 1 d . . . . .
H15 H 0.3624 0.9839 0.7406 0.088 Uiso 1 1 calc R U . . .
C16 C 0.35414(7) 0.88260(19) 0.64527(9) 0.0595(4) Uani 1 1 d . . . . .
H16 H 0.3781 0.8142 0.6630 0.071 Uiso 1 1 calc R U . . .
C17 C 0.39351(6) 0.43916(15) 0.52589(8) 0.0450(4) Uani 1 1 d . . . . .
C18 C 0.38228(7) 0.30517(17) 0.54548(10) 0.0594(5) Uani 1 1 d . . . . .
H18 H 0.3496 0.2737 0.5318 0.071 Uiso 1 1 calc R U . . .
C19 C 0.41903(8) 0.21741(19) 0.58509(12) 0.0704(5) Uani 1 1 d . . . . .
H19 H 0.4109 0.1274 0.5976 0.084 Uiso 1 1 calc R U . . .
C20 C 0.46736(8) 0.2621(2) 0.60600(11) 0.0697(5) Uani 1 1 d . . . . .
H20 H 0.4920 0.2035 0.6333 0.084 Uiso 1 1 calc R U . . .
C21 C 0.47901(7) 0.3940(2) 0.58624(12) 0.0712(5) Uani 1 1 d . . . . .
H21 H 0.5118 0.4248 0.5999 0.085 Uiso 1 1 calc R U . . .
C22 C 0.44257(6) 0.48143(18) 0.54627(11) 0.0619(5) Uani 1 1 d . . . . .
H22 H 0.4512 0.5703 0.5328 0.074 Uiso 1 1 calc R U . . .
C23 C 0.37635(5) 0.59785(17) 0.37329(8) 0.0454(4) Uani 1 1 d . . . . .
C24 C 0.37753(6) 0.45464(19) 0.35655(9) 0.0569(4) Uani 1 1 d . . . . .
H24 H 0.3700 0.3878 0.3879 0.068 Uiso 1 1 calc R U . . .
C25 C 0.38971(8) 0.4113(2) 0.29421(11) 0.0721(6) Uani 1 1 d . . . . .
H25 H 0.3904 0.3154 0.2843 0.087 Uiso 1 1 calc R U . . .
C26 C 0.40089(8) 0.5063(3) 0.24647(11) 0.0794(6) Uani 1 1 d . . . . .
H26 H 0.4093 0.4761 0.2047 0.095 Uiso 1 1 calc R U . . .
C27 C 0.39939(7) 0.6476(2) 0.26209(10) 0.0696(5) Uani 1 1 d . . . . .
H27 H 0.4067 0.7134 0.2301 0.084 Uiso 1 1 calc R U . . .
C28 C 0.38730(6) 0.6941(2) 0.32415(9) 0.0546(4) Uani 1 1 d . . . . .
H28 H 0.3865 0.7903 0.3333 0.065 Uiso 1 1 calc R U . . .
C29 C 0.41008(6) 0.85792(16) 0.47958(8) 0.0454(4) Uani 1 1 d . . . . .
C30 C 0.48510(6) 0.8747(2) 0.57214(10) 0.0620(5) Uani 1 1 d . . . . .
H30A H 0.4879 0.9733 0.5601 0.074 Uiso 1 1 calc R U . . .
H30B H 0.5057 0.8194 0.5485 0.074 Uiso 1 1 calc R U . . .
C31 C 0.50126(9) 0.8544(3) 0.65210(13) 0.0973(8) Uani 1 1 d . . . . .
H31A H 0.4983 0.7566 0.6633 0.146 Uiso 1 1 calc R U . . .
H31B H 0.4807 0.9099 0.6749 0.146 Uiso 1 1 calc R U . . .
H31C H 0.5353 0.8836 0.6699 0.146 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 C29 1.1956(18) . ?
O2 C29 1.3253(18) . ?
O2 C30 1.4562(19) . ?
N1 C23 1.3983(19) . ?
N1 C1 1.4625(19) . ?
N1 C4 1.4767(18) . ?
C1 C2 1.488(2) . ?
C1 C17 1.521(2) . ?
C1 H1 0.9800 . ?
C2 C3 1.318(2) . ?
C2 H2 0.9300 . ?
C3 C11 1.483(2) . ?
C3 C4 1.535(2) . ?
C4 C5 1.528(2) . ?
C4 C29 1.550(2) . ?
C5 C10 1.385(2) . ?
C5 C6 1.394(2) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.385(2) . ?
C11 C16 1.389(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.380(2) . ?
C17 C18 1.383(2) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.395(2) . ?
C23 C24 1.397(2) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 C31 1.482(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C29 O2 C30 116.30(13) . . ?
C23 N1 C1 120.84(12) . . ?
C23 N1 C4 125.36(12) . . ?
C1 N1 C4 113.03(11) . . ?
N1 C1 C2 101.79(12) . . ?
N1 C1 C17 115.42(12) . . ?
C2 C1 C17 111.46(13) . . ?
N1 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C17 C1 H1 109.3 . . ?
C3 C2 C1 113.60(13) . . ?
C3 C2 H2 123.2 . . ?
C1 C2 H2 123.2 . . ?
C2 C3 C11 125.59(14) . . ?
C2 C3 C4 110.42(13) . . ?
C11 C3 C4 123.91(12) . . ?
N1 C4 C5 114.03(12) . . ?
N1 C4 C3 101.12(11) . . ?
C5 C4 C3 109.85(12) . . ?
N1 C4 C29 107.09(12) . . ?
C5 C4 C29 113.32(12) . . ?
C3 C4 C29 110.76(12) . . ?
C10 C5 C6 118.25(15) . . ?
C10 C5 C4 118.70(13) . . ?
C6 C5 C4 122.71(14) . . ?
C7 C6 C5 120.33(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.69(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.40(17) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.29(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 121.05(16) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C12 C11 C16 118.15(15) . . ?
C12 C11 C3 123.53(15) . . ?
C16 C11 C3 118.27(15) . . ?
C11 C12 C13 120.56(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.52(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.51(18) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.22(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.04(18) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 117.90(16) . . ?
C22 C17 C1 122.42(14) . . ?
C18 C17 C1 119.61(14) . . ?
C19 C18 C17 120.87(17) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.42(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.23(18) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.56(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 121.00(16) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 117.45(15) . . ?
C28 C23 N1 122.43(14) . . ?
C24 C23 N1 120.11(15) . . ?
C25 C24 C23 120.76(18) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.18(18) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 120.51(18) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O1 C29 O2 124.02(14) . . ?
O1 C29 C4 125.12(14) . . ?
O2 C29 C4 110.77(12) . . ?
O2 C30 C31 107.28(16) . . ?
O2 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C23 N1 C1 C2 -169.58(13) . . . . ?
C4 N1 C1 C2 0.89(15) . . . . ?
C23 N1 C1 C17 69.55(17) . . . . ?
C4 N1 C1 C17 -119.98(13) . . . . ?
N1 C1 C2 C3 -1.98(17) . . . . ?
C17 C1 C2 C3 121.60(15) . . . . ?
C1 C2 C3 C11 -174.52(14) . . . . ?
C1 C2 C3 C4 2.30(18) . . . . ?
C23 N1 C4 C5 52.43(18) . . . . ?
C1 N1 C4 C5 -117.53(13) . . . . ?
C23 N1 C4 C3 170.24(13) . . . . ?
C1 N1 C4 C3 0.28(15) . . . . ?
C23 N1 C4 C29 -73.76(17) . . . . ?
C1 N1 C4 C29 116.28(13) . . . . ?
C2 C3 C4 N1 -1.55(16) . . . . ?
C11 C3 C4 N1 175.34(13) . . . . ?
C2 C3 C4 C5 119.26(14) . . . . ?
C11 C3 C4 C5 -63.86(17) . . . . ?
C2 C3 C4 C29 -114.80(14) . . . . ?
C11 C3 C4 C29 62.09(18) . . . . ?
N1 C4 C5 C10 38.84(18) . . . . ?
C3 C4 C5 C10 -73.83(17) . . . . ?
C29 C4 C5 C10 161.70(13) . . . . ?
N1 C4 C5 C6 -148.08(14) . . . . ?
C3 C4 C5 C6 99.25(16) . . . . ?
C29 C4 C5 C6 -25.2(2) . . . . ?
C10 C5 C6 C7 -0.1(2) . . . . ?
C4 C5 C6 C7 -173.21(15) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C6 C5 C10 C9 0.3(2) . . . . ?
C4 C5 C10 C9 173.65(14) . . . . ?
C2 C3 C11 C12 -120.83(18) . . . . ?
C4 C3 C11 C12 62.8(2) . . . . ?
C2 C3 C11 C16 56.5(2) . . . . ?
C4 C3 C11 C16 -119.94(16) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C3 C11 C12 C13 177.58(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C3 C11 C16 C15 -177.28(16) . . . . ?
N1 C1 C17 C22 31.8(2) . . . . ?
C2 C1 C17 C22 -83.67(18) . . . . ?
N1 C1 C17 C18 -151.25(15) . . . . ?
C2 C1 C17 C18 93.29(17) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
C1 C17 C18 C19 -176.21(16) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C17 0.7(3) . . . . ?
C18 C17 C22 C21 -1.4(3) . . . . ?
C1 C17 C22 C21 175.61(17) . . . . ?
C1 N1 C23 C28 177.05(14) . . . . ?
C4 N1 C23 C28 7.8(2) . . . . ?
C1 N1 C23 C24 -4.3(2) . . . . ?
C4 N1 C23 C24 -173.53(14) . . . . ?
C28 C23 C24 C25 0.8(2) . . . . ?
N1 C23 C24 C25 -177.94(15) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C24 C23 C28 C27 -0.8(2) . . . . ?
N1 C23 C28 C27 177.89(15) . . . . ?
C30 O2 C29 O1 -4.0(2) . . . . ?
C30 O2 C29 C4 172.82(13) . . . . ?
N1 C4 C29 O1 93.68(19) . . . . ?
C5 C4 C29 O1 -32.9(2) . . . . ?
C3 C4 C29 O1 -156.91(16) . . . . ?
N1 C4 C29 O2 -83.05(15) . . . . ?
C5 C4 C29 O2 150.33(13) . . . . ?
C3 C4 C29 O2 26.35(17) . . . . ?
C29 O2 C30 C31 170.46(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30A O1 0.97 2.54 3.135(2) 119.9 5_676
C28 H28 O1 0.93 2.41 3.090(2) 130.1 .
C28 H28 O1 0.93 2.41 3.090(2) 130.1 .
C30 H30A O1 0.97 2.54 3.135(2) 119.9 5_676

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4



