# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cu_dl_hy_0419_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc27sj6s
_database_code_depnum_ccdc_archive 'CCDC 2079145'
loop_
_audit_author_name
_audit_author_address
'Huan He'
;Sichuan University
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30.905 N O'
_chemical_formula_sum            'C33 H31 N O'
_chemical_formula_weight         457.59
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8028(4)
_cell_length_b                   11.5069(5)
_cell_length_c                   12.8022(6)
_cell_angle_alpha                65.998(3)
_cell_angle_beta                 84.345(3)
_cell_angle_gamma                84.332(3)
_cell_volume                     1310.06(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.385
_cell_measurement_theta_min      3.788
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0886 after correction.
The Ratio of minimum to maximum transmission is 0.7266.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33779
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.053
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         3.787
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3652
_reflns_number_total             4597
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+0.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4A) = Uanis(N4)
Uanis(O3) = Uanis(O3A)
3. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=Sof(H25)=FVAR(1)
 Sof(H25A)=Sof(N4A)=1-FVAR(2)
 Sof(N4)=Sof(H26)=FVAR(2)
 Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C25(H25),
  C25(H25A), C26(H26)
4.c X=CH2 refined with riding coordinates:
 C2(H2A,H2B), C20(H20A,H20B), C20A(H20C,H20D)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C)
;
_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
C1 C 0.6496(2) 0.6880(3) 0.2929(2) 0.0828(7) Uani 1 1 d . . . . .
H1A H 0.7003 0.7624 0.2520 0.124 Uiso 1 1 calc R U . . .
H1B H 0.5533 0.7128 0.2957 0.124 Uiso 1 1 calc R U . . .
H1C H 0.6655 0.6313 0.2543 0.124 Uiso 1 1 calc R U . . .
C2 C 0.8926(3) -0.0609(3) 0.3692(3) 0.1235(11) Uani 1 1 d . . . . .
H2A H 0.9826 -0.0688 0.3411 0.148 Uiso 1 1 calc R U . . .
H2B H 0.8721 -0.0882 0.4477 0.148 Uiso 1 1 calc R U . . .
C33 C 0.67599(14) 0.18434(14) 0.40418(12) 0.0413(4) Uani 1 1 d . . . . .
C32 C 0.79914(14) 0.34828(14) 0.42372(12) 0.0415(4) Uani 1 1 d . . . . .
O3 O 0.83308(18) 0.3319(5) 0.16408(17) 0.0643(9) Uani 0.905(14) 1 d . . P A 1
N4 N 0.6675(5) 0.4693(4) 0.1716(4) 0.0621(8) Uani 0.953(16) 1 d . . P A 1
C30 C 0.2237(2) 0.1473(2) 0.0663(2) 0.0802(7) Uani 1 1 d . . . . .
H30 H 0.1639 0.1358 0.0198 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1733(2) 0.1795(2) 0.1557(2) 0.0753(6) Uani 1 1 d . . . . .
H31 H 0.0789 0.1899 0.1697 0.090 Uiso 1 1 calc R U . . .
C3 C 0.26206(18) 0.19667(17) 0.22505(17) 0.0602(5) Uani 1 1 d . . . . .
H3 H 0.2267 0.2188 0.2851 0.072 Uiso 1 1 calc R U . . .
C4 C 0.40358(16) 0.18121(15) 0.20609(14) 0.0494(4) Uani 1 1 d . . . . .
C5 C 0.49527(15) 0.20725(15) 0.27869(13) 0.0474(4) Uani 1 1 d . . . . .
H5 H 0.4752 0.2841 0.2865 0.057 Uiso 1 1 calc R U . . .
C6 C 0.60194(15) 0.13633(14) 0.33409(12) 0.0436(4) Uani 1 1 d . . . . .
C7 C 0.73869(14) 0.30039(14) 0.35509(12) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.87563(15) 0.46677(14) 0.37414(12) 0.0422(4) Uani 1 1 d . . . . .
C9 C 0.98136(15) 0.47517(15) 0.29746(13) 0.0461(4) Uani 1 1 d . . . . .
H9 H 0.9967 0.4067 0.2759 0.055 Uiso 1 1 calc R U . . .
C10 C 1.07719(16) 0.57756(16) 0.24212(12) 0.0465(4) Uani 1 1 d . . . . .
C11 C 1.21686(17) 0.54430(19) 0.23163(15) 0.0562(4) Uani 1 1 d . . . . .
H11 H 1.2466 0.4585 0.2579 0.067 Uiso 1 1 calc R U . . .
C12 C 1.3120(2) 0.6351(2) 0.18332(17) 0.0683(5) Uani 1 1 d . . . . .
H12 H 1.4049 0.6104 0.1790 0.082 Uiso 1 1 calc R U . . .
C13 C 1.2698(2) 0.7613(2) 0.14188(17) 0.0697(6) Uani 1 1 d . . . . .
H13 H 1.3338 0.8230 0.1097 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3613(3) 0.1324(2) 0.0467(2) 0.0836(7) Uani 1 1 d . . . . .
H14 H 0.3957 0.1102 -0.0135 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4517(2) 0.1496(2) 0.11529(17) 0.0699(5) Uani 1 1 d . . . . .
H15 H 0.5458 0.1399 0.0999 0.084 Uiso 1 1 calc R U . . .
C16 C 1.1335(2) 0.7964(2) 0.14795(18) 0.0736(6) Uani 1 1 d . . . . .
H16 H 1.1049 0.8826 0.1188 0.088 Uiso 1 1 calc R U . . .
C17 C 1.03648(19) 0.70613(17) 0.19684(16) 0.0588(5) Uani 1 1 d . . . . .
H17 H 0.9437 0.7321 0.1992 0.071 Uiso 1 1 calc R U . . .
C18 C 0.83560(16) 0.56374(16) 0.42535(13) 0.0479(4) Uani 1 1 d . . . . .
H18A H 0.8441 0.5221 0.5074 0.057 Uiso 1 1 calc R U . . .
H18B H 0.9006 0.6297 0.3948 0.057 Uiso 1 1 calc R U . . .
C19 C 0.69262(18) 0.62631(16) 0.40420(15) 0.0554(4) Uani 1 1 d . . . . .
C21 C 0.79126(16) 0.27811(16) 0.54197(13) 0.0501(4) Uani 1 1 d . . . . .
H21 H 0.8263 0.3100 0.5892 0.060 Uiso 1 1 calc R U . . .
C22 C 0.73255(17) 0.16268(17) 0.58997(13) 0.0526(4) Uani 1 1 d . . . . .
H22 H 0.7301 0.1167 0.6689 0.063 Uiso 1 1 calc R U . . .
C23 C 0.67726(16) 0.11460(16) 0.52190(13) 0.0499(4) Uani 1 1 d . . . . .
H23 H 0.6406 0.0351 0.5549 0.060 Uiso 1 1 calc R U . . .
C24 C 0.74375(16) 0.37098(15) 0.22942(12) 0.0450(4) Uani 1 1 d . . . . .
C25 C 0.8092(3) 0.4173(3) 0.05459(16) 0.0842(7) Uani 1 1 d . . . . .
H25 H 0.8568 0.4174 -0.0119 0.101 Uiso 0.905(14) 1 calc R U P A 1
H25A H 0.8431 0.3908 -0.0032 0.101 Uiso 0.047(16) 1 calc R U P A 2
C26 C 0.7089(3) 0.4980(2) 0.05939(17) 0.0846(7) Uani 1 1 d . . . . .
H26 H 0.6715 0.5644 -0.0032 0.101 Uiso 0.953(16) 1 calc R U P A 1
C27 C 0.64673(17) 0.00361(16) 0.34189(16) 0.0547(4) Uani 1 1 d . . . . .
H27A H 0.5862 -0.0195 0.2989 0.066 Uiso 1 1 calc R U . . .
H27B H 0.6361 -0.0558 0.4214 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7935(2) -0.01092(19) 0.2975(2) 0.0712(6) Uani 1 1 d . . . . .
C29 C 0.8210(2) 0.0331(3) 0.1738(2) 0.0938(8) Uani 1 1 d . . . . .
H29A H 0.9167 0.0163 0.1569 0.141 Uiso 1 1 calc R U . . .
H29B H 0.7977 0.1230 0.1380 0.141 Uiso 1 1 calc R U . . .
H29C H 0.7668 -0.0112 0.1450 0.141 Uiso 1 1 calc R U . . .
O3A O 0.647(5) 0.476(5) 0.190(3) 0.0643(9) Uani 0.095(14) 1 d . . P A 2
N4A N 0.845(6) 0.387(8) 0.154(4) 0.0621(8) Uani 0.047(16) 1 d . . P A 2
C20 C 0.5981(8) 0.6043(17) 0.4981(6) 0.097(3) Uani 0.64(3) 1 d . . P B 1
H20A H 0.5060 0.6308 0.4866 0.117 Uiso 0.64(3) 1 calc R U P B 1
H20B H 0.6272 0.5632 0.5721 0.117 Uiso 0.64(3) 1 calc R U P B 1
C20A C 0.6323(17) 0.6638(16) 0.4933(8) 0.073(3) Uani 0.36(3) 1 d . . P B 2
H20C H 0.5640 0.7297 0.4771 0.087 Uiso 0.36(3) 1 calc R U P B 2
H20D H 0.6614 0.6223 0.5672 0.087 Uiso 0.36(3) 1 calc R U P B 2


_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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C19 1.397(3) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C28 1.324(3) . ?
C33 C6 1.499(2) . ?
C33 C7 1.400(2) . ?
C33 C23 1.390(2) . ?
C32 C7 1.410(2) . ?
C32 C8 1.493(2) . ?
C32 C21 1.394(2) . ?
O3 C24 1.324(3) . ?
O3 C25 1.373(4) . ?
N4 C24 1.283(5) . ?
N4 C26 1.365(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(4) . ?
C30 C14 1.355(3) . ?
C31 H31 0.9300 . ?
C31 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 C5 1.485(2) . ?
C4 C15 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.330(2) . ?
C6 C27 1.512(2) . ?
C7 C24 1.476(2) . ?
C8 C9 1.338(2) . ?
C8 C18 1.512(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.477(2) . ?
C10 C11 1.393(2) . ?
C10 C17 1.384(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(3) . ?
C13 H13 0.9300 . ?
C13 C16 1.362(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.508(2) . ?
C19 C20 1.395(7) . ?
C19 C20A 1.433(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(2) . ?
C23 H23 0.9300 . ?
C24 O3A 1.41(5) . ?
C24 N4A 1.28(5) . ?
C25 H25 0.9300 . ?
C25 H25A 0.9300 . ?
C25 C26 1.299(3) . ?
C25 N4A 1.25(5) . ?
C26 H26 0.9300 . ?
C26 O3A 1.65(3) . ?
C26 N4A 1.89(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(3) . ?
C28 C29 1.459(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C20A H20C 0.9300 . ?
C20A H20D 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C1 H1A 109.5 . . ?
C19 C1 H1B 109.5 . . ?
C19 C1 H1C 109.5 . . ?
H2A C2 H2B 120.0 . . ?
C28 C2 H2A 120.0 . . ?
C28 C2 H2B 120.0 . . ?
C7 C33 C6 121.76(12) . . ?
C23 C33 C6 119.16(14) . . ?
C23 C33 C7 119.01(14) . . ?
C7 C32 C8 122.52(13) . . ?
C21 C32 C7 117.91(14) . . ?
C21 C32 C8 119.51(13) . . ?
C24 O3 C25 104.0(3) . . ?
C24 N4 C26 105.6(4) . . ?
C31 C30 H30 120.3 . . ?
C14 C30 H30 120.3 . . ?
C14 C30 C31 119.37(18) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C3 120.4(2) . . ?
C3 C31 H31 119.8 . . ?
C31 C3 H3 119.6 . . ?
C31 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.01(16) . . ?
C15 C4 C3 117.68(15) . . ?
C15 C4 C5 123.19(15) . . ?
C4 C5 H5 115.4 . . ?
C6 C5 C4 129.24(15) . . ?
C6 C5 H5 115.4 . . ?
C33 C6 C27 116.44(13) . . ?
C5 C6 C33 118.38(14) . . ?
C5 C6 C27 124.88(14) . . ?
C33 C7 C32 120.87(13) . . ?
C33 C7 C24 118.94(13) . . ?
C32 C7 C24 120.18(13) . . ?
C32 C8 C18 115.99(13) . . ?
C9 C8 C32 119.13(14) . . ?
C9 C8 C18 124.54(14) . . ?
C8 C9 H9 115.4 . . ?
C8 C9 C10 129.29(14) . . ?
C10 C9 H9 115.4 . . ?
C11 C10 C9 118.82(15) . . ?
C17 C10 C9 123.89(15) . . ?
C17 C10 C11 117.26(16) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.74(18) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.92(19) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C16 C13 C12 119.53(19) . . ?
C16 C13 H13 120.2 . . ?
C30 C14 H14 119.6 . . ?
C30 C14 C15 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C4 C15 C14 120.9(2) . . ?
C4 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C13 C16 H16 119.4 . . ?
C13 C16 C17 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C10 C17 C16 120.25(17) . . ?
C10 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C8 C18 H18A 108.4 . . ?
C8 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C8 115.53(12) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C1 C19 C18 120.64(17) . . ?
C1 C19 C20A 120.4(4) . . ?
C20 C19 C1 120.3(3) . . ?
C20 C19 C18 118.4(3) . . ?
C20A C19 C18 113.9(6) . . ?
C32 C21 H21 119.4 . . ?
C22 C21 C32 121.19(14) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.51(14) . . ?
C23 C22 H22 119.7 . . ?
C33 C23 H23 119.8 . . ?
C22 C23 C33 120.37(15) . . ?
C22 C23 H23 119.8 . . ?
O3 C24 C7 119.6(2) . . ?
N4 C24 O3 113.05(18) . . ?
N4 C24 C7 127.3(3) . . ?
O3A C24 C7 114.5(14) . . ?
N4A C24 C7 130.5(19) . . ?
N4A C24 O3A 109(3) . . ?
O3 C25 H25 125.7 . . ?
C26 C25 O3 108.6(2) . . ?
C26 C25 H25 125.7 . . ?
C26 C25 H25A 132.0 . . ?
N4A C25 H25A 132.0 . . ?
N4A C25 C26 96(3) . . ?
N4 C26 H26 125.7 . . ?
C25 C26 N4 108.7(3) . . ?
C25 C26 H26 125.7 . . ?
C25 C26 O3A 114.7(16) . . ?
C25 C26 N4A 41.1(18) . . ?
O3A C26 N4A 76(2) . . ?
C6 C27 H27A 108.7 . . ?
C6 C27 H27B 108.7 . . ?
C6 C27 C28 114.31(14) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C2 C28 C27 120.6(3) . . ?
C2 C28 C29 121.8(2) . . ?
C29 C28 C27 117.61(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 O3A C26 86.8(17) . . ?
C24 N4A C26 81(2) . . ?
C25 N4A C24 114(4) . . ?
C25 N4A C26 43.0(15) . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C19 C20A H20C 120.0 . . ?
C19 C20A H20D 120.0 . . ?
H20C C20A H20D 120.0 . . ?

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
C33 C6 C27 C28 -63.7(2) . . . . ?
C33 C7 C24 O3 -76.2(3) . . . . ?
C33 C7 C24 N4 102.5(3) . . . . ?
C33 C7 C24 O3A 102(2) . . . . ?
C33 C7 C24 N4A -107(6) . . . . ?
C32 C7 C24 O3 102.4(3) . . . . ?
C32 C7 C24 N4 -79.0(3) . . . . ?
C32 C7 C24 O3A -79(2) . . . . ?
C32 C7 C24 N4A 72(6) . . . . ?
C32 C8 C9 C10 -175.88(13) . . . . ?
C32 C8 C18 C19 -66.55(18) . . . . ?
C32 C21 C22 C23 -1.3(2) . . . . ?
O3 C25 C26 N4 1.5(4) . . . . ?
C30 C31 C3 C4 -0.3(3) . . . . ?
C30 C14 C15 C4 0.7(4) . . . . ?
C31 C30 C14 C15 -0.2(4) . . . . ?
C31 C3 C4 C5 176.79(17) . . . . ?
C31 C3 C4 C15 0.7(3) . . . . ?
C3 C4 C5 C6 131.29(19) . . . . ?
C3 C4 C15 C14 -0.9(3) . . . . ?
C4 C5 C6 C33 -178.72(15) . . . . ?
C4 C5 C6 C27 -5.2(3) . . . . ?
C5 C4 C15 C14 -176.82(19) . . . . ?
C5 C6 C27 C28 122.70(19) . . . . ?
C6 C33 C7 C32 175.35(13) . . . . ?
C6 C33 C7 C24 -6.1(2) . . . . ?
C6 C33 C23 C22 -173.48(14) . . . . ?
C6 C27 C28 C2 99.6(3) . . . . ?
C6 C27 C28 C29 -79.9(2) . . . . ?
C7 C33 C6 C5 -59.91(19) . . . . ?
C7 C33 C6 C27 126.01(15) . . . . ?
C7 C33 C23 C22 3.7(2) . . . . ?
C7 C32 C8 C9 -55.86(19) . . . . ?
C7 C32 C8 C18 130.53(14) . . . . ?
C7 C32 C21 C22 3.2(2) . . . . ?
C7 C24 O3A C26 -179.0(7) . . . . ?
C7 C24 N4A C25 159(3) . . . . ?
C7 C24 N4A C26 -173.0(15) . . . . ?
C8 C32 C7 C33 175.54(13) . . . . ?
C8 C32 C7 C24 -3.0(2) . . . . ?
C8 C32 C21 C22 -174.07(14) . . . . ?
C8 C9 C10 C11 136.74(17) . . . . ?
C8 C9 C10 C17 -44.9(2) . . . . ?
C8 C18 C19 C1 -54.8(2) . . . . ?
C8 C18 C19 C20 115.3(9) . . . . ?
C8 C18 C19 C20A 150.2(9) . . . . ?
C9 C8 C18 C19 120.22(17) . . . . ?
C9 C10 C11 C12 -178.48(15) . . . . ?
C9 C10 C17 C16 178.90(16) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C10 C17 C16 -2.8(3) . . . . ?
C11 C12 C13 C16 -0.5(3) . . . . ?
C12 C13 C16 C17 0.8(3) . . . . ?
C13 C16 C17 C10 0.9(3) . . . . ?
C14 C30 C31 C3 0.0(3) . . . . ?
C15 C4 C5 C6 -52.8(3) . . . . ?
C17 C10 C11 C12 3.1(2) . . . . ?
C18 C8 C9 C10 -2.9(2) . . . . ?
C21 C32 C7 C33 -1.6(2) . . . . ?
C21 C32 C7 C24 179.86(13) . . . . ?
C21 C32 C8 C9 121.28(16) . . . . ?
C21 C32 C8 C18 -52.33(18) . . . . ?
C21 C22 C23 C33 -2.2(2) . . . . ?
C23 C33 C6 C5 117.18(17) . . . . ?
C23 C33 C6 C27 -56.90(19) . . . . ?
C23 C33 C7 C32 -1.7(2) . . . . ?
C23 C33 C7 C24 176.78(14) . . . . ?
C24 O3 C25 C26 -1.4(4) . . . . ?
C24 N4 C26 C25 -0.9(4) . . . . ?
C25 O3 C24 N4 0.9(4) . . . . ?
C25 O3 C24 C7 179.7(2) . . . . ?
C25 C26 O3A C24 -1(3) . . . . ?
C25 C26 N4A C24 -141(7) . . . . ?
C26 N4 C24 O3 0.0(4) . . . . ?
C26 N4 C24 C7 -178.74(19) . . . . ?
C26 C25 N4A C24 42(7) . . . . ?
O3A C24 N4A C25 -49(8) . . . . ?
O3A C24 N4A C26 -21(4) . . . . ?
O3A C26 N4A C24 18(4) . . . . ?
O3A C26 N4A C25 159(4) . . . . ?
N4A C24 O3A C26 24(5) . . . . ?
N4A C25 C26 O3A -23(5) . . . . ?
N4A C26 O3A C24 -16(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
