# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_RS244_280_45_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2248003'
loop_
_audit_author_name
_audit_author_address
Haoliqiang
;School of Pharmacy, East China University of Science and Technology
China
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 N2 O4'
_chemical_formula_weight         516.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   20.6627(8)
_cell_length_b                   5.9304(2)
_cell_length_c                   23.2569(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.2360(10)
_cell_angle_gamma                90
_cell_volume                     2598.68(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30322
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4701
_reflns_number_gt                4270
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0430P)²+0.6259P] 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-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0220(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4701
_refine_ls_number_parameters     396
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.076
_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
C7 C 0.7316(4) 0.9372(19) 0.3211(4) 0.029(3) Uani 0.40(2) 1 d DG U P A 1
C8 C 0.6934(5) 1.0928(18) 0.3395(5) 0.036(2) Uani 0.40(2) 1 d DG U P A 1
H8 H 0.717598 1.207211 0.369097 0.043 Uiso 0.40(2) 1 calc R U P A 1
C9 C 0.6197(5) 1.0809(15) 0.3145(5) 0.0335(18) Uani 0.40(2) 1 d DG U P A 1
H9 H 0.593627 1.187172 0.327045 0.040 Uiso 0.40(2) 1 calc R U P A 1
C10 C 0.5843(4) 0.9134(14) 0.2712(4) 0.030(3) Uani 0.40(2) 1 d DG U P A 1
C11 C 0.6225(4) 0.7579(16) 0.2528(4) 0.0316(17) Uani 0.40(2) 1 d DG U P A 1
H11 H 0.598233 0.643417 0.223221 0.038 Uiso 0.40(2) 1 calc R U P A 1
C12 C 0.6961(4) 0.7698(18) 0.2778(5) 0.0343(19) Uani 0.40(2) 1 d DG U P A 1
H12 H 0.722205 0.663451 0.265272 0.041 Uiso 0.40(2) 1 calc R U P A 1
C7A C 0.7388(4) 0.9402(11) 0.3238(3) 0.0267(15) Uani 0.60(2) 1 d D U P A 2
C8A C 0.6950(3) 1.1190(11) 0.3253(4) 0.0321(11) Uani 0.60(2) 1 d D U P A 2
H8A H 0.716667 1.256724 0.344461 0.039 Uiso 0.60(2) 1 calc R U P A 2
C9A C 0.6222(3) 1.1044(10) 0.3003(4) 0.0328(11) Uani 0.60(2) 1 d D U P A 2
H9A H 0.595407 1.231872 0.302406 0.039 Uiso 0.60(2) 1 calc R U P A 2
C10A C 0.5865(2) 0.9069(11) 0.2718(3) 0.031(2) Uani 0.60(2) 1 d D U P A 2
C11A C 0.6288(3) 0.7294(10) 0.2690(4) 0.0356(12) Uani 0.60(2) 1 d D U P A 2
H11A H 0.606911 0.592415 0.249432 0.043 Uiso 0.60(2) 1 calc R U P A 2
C12A C 0.7019(3) 0.7466(12) 0.2939(4) 0.0345(12) Uani 0.60(2) 1 d D U P A 2
H12A H 0.728421 0.620267 0.290570 0.041 Uiso 0.60(2) 1 calc R U P A 2
O1 O 0.37627(5) 0.79955(15) 0.38767(4) 0.0367(2) Uani 1 1 d . . . . .
O2 O 0.34144(4) 0.50952(16) 0.12214(4) 0.0370(2) Uani 1 1 d . . . . .
O3 O 0.32854(6) 0.67116(17) 0.28822(5) 0.0461(3) Uani 1 1 d . . . . .
O4 O 0.26982(5) 0.77016(18) 0.13424(5) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.46901(5) 1.04088(19) 0.26162(5) 0.0321(2) Uani 1 1 d . . . . .
N2 N 0.40098(5) 0.97872(18) 0.22876(5) 0.0301(2) Uani 1 1 d . . . . .
C1 C 0.81483(6) 0.9513(2) 0.35124(5) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.85580(7) 0.7836(2) 0.34078(6) 0.0382(3) Uani 1 1 d . . . . .
H2 H 0.832992 0.661721 0.313458 0.046 Uiso 1 1 calc R U . . .
C3 C 0.92934(7) 0.7910(3) 0.36947(7) 0.0429(3) Uani 1 1 d . . . . .
H3 H 0.956205 0.674498 0.361595 0.051 Uiso 1 1 calc R U . . .
C4 C 0.96374(7) 0.9658(3) 0.40930(6) 0.0411(3) Uani 1 1 d . . . . .
H4 H 1.014109 0.969778 0.429290 0.049 Uiso 1 1 calc R U . . .
C5 C 0.92404(7) 1.1348(3) 0.41972(7) 0.0431(3) Uani 1 1 d . . . . .
H5 H 0.947207 1.256743 0.446861 0.052 Uiso 1 1 calc R U . . .
C6 C 0.85065(7) 1.1281(2) 0.39090(6) 0.0384(3) Uani 1 1 d . . . . .
H6 H 0.824159 1.246716 0.398354 0.046 Uiso 1 1 calc R U . . .
C13 C 0.50775(6) 0.8921(2) 0.24541(5) 0.0300(3) Uani 1 1 d . . . . .
C14 C 0.39572(6) 0.7935(2) 0.19259(6) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.46399(6) 0.7337(2) 0.20257(6) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.478253 0.610907 0.184229 0.038 Uiso 1 1 calc R U . . .
C16 C 0.34541(7) 1.0993(2) 0.24005(6) 0.0343(3) Uani 1 1 d . . . . .
H16A H 0.298353 1.043735 0.210342 0.041 Uiso 1 1 calc R U . . .
H16B H 0.348176 1.262063 0.231834 0.041 Uiso 1 1 calc R U . . .
C17 C 0.35256(7) 1.0678(2) 0.30724(6) 0.0338(3) Uani 1 1 d . . . . .
H17A H 0.397987 1.135016 0.336597 0.041 Uiso 1 1 calc R U . . .
H17B H 0.313642 1.150154 0.312445 0.041 Uiso 1 1 calc R U . . .
C18 C 0.35044(6) 0.8258(2) 0.32474(6) 0.0327(3) Uani 1 1 d . . . . .
C19 C 0.37882(8) 0.5689(2) 0.40865(6) 0.0386(3) Uani 1 1 d . . . . .
H19A H 0.411681 0.480861 0.396147 0.046 Uiso 1 1 calc R U . . .
H19B H 0.331053 0.500441 0.388129 0.046 Uiso 1 1 calc R U . . .
C20 C 0.40339(7) 0.5594(2) 0.47895(6) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.43537(7) 0.7384(3) 0.51875(7) 0.0401(3) Uani 1 1 d . . . . .
H21 H 0.442117 0.877756 0.501838 0.048 Uiso 1 1 calc R U . . .
C22 C 0.45763(8) 0.7136(3) 0.58358(7) 0.0505(4) Uani 1 1 d . . . . .
H22 H 0.478815 0.837332 0.610743 0.061 Uiso 1 1 calc R U . . .
C23 C 0.44919(9) 0.5109(3) 0.60867(8) 0.0582(5) Uani 1 1 d . . . . .
H23 H 0.465088 0.494284 0.653002 0.070 Uiso 1 1 calc R U . . .
C24 C 0.41761(10) 0.3329(3) 0.56918(8) 0.0604(5) Uani 1 1 d . . . . .
H24 H 0.411786 0.192750 0.586272 0.072 Uiso 1 1 calc R U . . .
C25 C 0.39425(9) 0.3575(3) 0.50445(8) 0.0482(4) Uani 1 1 d . . . . .
H25 H 0.371786 0.234673 0.477404 0.058 Uiso 1 1 calc R U . . .
C26 C 0.32840(6) 0.6962(2) 0.14792(6) 0.0302(3) Uani 1 1 d . . . . .
C27 C 0.28058(7) 0.4073(2) 0.07276(6) 0.0371(3) Uani 1 1 d . . . . .
H27A H 0.255726 0.519678 0.039508 0.045 Uiso 1 1 calc R U . . .
H27B H 0.247010 0.352187 0.090104 0.045 Uiso 1 1 calc R U . . .
C28 C 0.30568(6) 0.2141(2) 0.04547(6) 0.0312(3) Uani 1 1 d . . . . .
C29 C 0.25689(7) 0.1058(2) -0.00747(6) 0.0390(3) Uani 1 1 d . . . . .
H29 H 0.209213 0.157618 -0.026176 0.047 Uiso 1 1 calc R U . . .
C30 C 0.27706(9) -0.0772(3) -0.03326(7) 0.0478(4) Uani 1 1 d . . . . .
H30 H 0.243127 -0.151406 -0.069188 0.057 Uiso 1 1 calc R U . . .
C31 C 0.34639(9) -0.1519(3) -0.00685(7) 0.0497(4) Uani 1 1 d . . . . .
H31 H 0.360431 -0.276855 -0.024625 0.060 Uiso 1 1 calc R U . . .
C32 C 0.39498(8) -0.0443(3) 0.04533(7) 0.0472(4) Uani 1 1 d . . . . .
H32 H 0.442818 -0.094882 0.063447 0.057 Uiso 1 1 calc R U . . .
C33 C 0.37490(7) 0.1373(2) 0.07178(6) 0.0381(3) Uani 1 1 d . . . . .
H33 H 0.408853 0.209209 0.108157 0.046 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
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 C1 1.571(7) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.448(7) . ?
C11 C12 1.3900 . ?
C7A C12A 1.395(4) . ?
C7A C8A 1.404(4) . ?
C7A C1 1.435(7) . ?
C8A C9A 1.375(4) . ?
C9A C10A 1.397(4) . ?
C10A C11A 1.386(4) . ?
C10A C13 1.488(4) . ?
C11A C12A 1.383(4) . ?
O1 C18 1.3455(16) . ?
O1 C19 1.4459(17) . ?
O2 C26 1.3379(15) . ?
O2 C27 1.4430(15) . ?
O3 C18 1.2051(16) . ?
O4 C26 1.2011(15) . ?
N1 C13 1.3449(16) . ?
N1 N2 1.3467(14) . ?
N2 C14 1.3603(16) . ?
N2 C16 1.4652(15) . ?
C1 C2 1.3907(18) . ?
C1 C6 1.3918(18) . ?
C2 C3 1.3869(18) . ?
C3 C4 1.377(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.3842(19) . ?
C13 C15 1.3976(18) . ?
C14 C15 1.3787(17) . ?
C14 C26 1.4700(17) . ?
C16 C17 1.5195(18) . ?
C17 C18 1.4967(19) . ?
C19 C20 1.5008(19) . ?
C20 C25 1.383(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.387(2) . ?
C27 C28 1.5015(18) . ?
C28 C33 1.3817(18) . ?
C28 C29 1.3879(18) . ?
C29 C30 1.384(2) . ?
C30 C31 1.380(2) . ?
C31 C32 1.374(2) . ?
C32 C33 1.386(2) . ?

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
C8 C7 C12 120.0 . . ?
C8 C7 C1 118.9(6) . . ?
C12 C7 C1 121.1(6) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C13 121.5(5) . . ?
C11 C10 C13 118.4(5) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C12A C7A C8A 114.1(4) . . ?
C12A C7A C1 122.2(4) . . ?
C8A C7A C1 123.6(4) . . ?
C9A C8A C7A 123.1(3) . . ?
C8A C9A C10A 121.7(3) . . ?
C11A C10A C9A 116.1(3) . . ?
C11A C10A C13 122.7(4) . . ?
C9A C10A C13 121.3(4) . . ?
C12A C11A C10A 121.7(3) . . ?
C11A C12A C7A 123.3(3) . . ?
C18 O1 C19 114.83(10) . . ?
C26 O2 C27 115.74(9) . . ?
C13 N1 N2 105.32(10) . . ?
N1 N2 C14 111.83(10) . . ?
N1 N2 C16 118.48(10) . . ?
C14 N2 C16 129.45(10) . . ?
C2 C1 C6 117.28(12) . . ?
C2 C1 C7A 121.6(3) . . ?
C6 C1 C7A 121.1(3) . . ?
C2 C1 C7 121.2(4) . . ?
C6 C1 C7 121.5(4) . . ?
C3 C2 C1 121.24(13) . . ?
C4 C3 C2 120.56(13) . . ?
C3 C4 C5 119.04(12) . . ?
C4 C5 C6 120.45(13) . . ?
C5 C6 C1 121.42(13) . . ?
N1 C13 C15 110.81(11) . . ?
N1 C13 C10 120.1(3) . . ?
C15 C13 C10 129.1(3) . . ?
N1 C13 C10A 121.5(3) . . ?
C15 C13 C10A 127.7(3) . . ?
N2 C14 C15 106.68(10) . . ?
N2 C14 C26 124.50(11) . . ?
C15 C14 C26 128.60(11) . . ?
C14 C15 C13 105.36(11) . . ?
N2 C16 C17 111.82(10) . . ?
C18 C17 C16 113.35(10) . . ?
O3 C18 O1 123.02(13) . . ?
O3 C18 C17 125.62(12) . . ?
O1 C18 C17 111.35(10) . . ?
O1 C19 C20 110.61(11) . . ?
C25 C20 C21 119.23(13) . . ?
C25 C20 C19 117.06(13) . . ?
C21 C20 C19 123.69(13) . . ?
C20 C21 C22 119.87(15) . . ?
C23 C22 C21 120.53(15) . . ?
C24 C23 C22 119.63(15) . . ?
C23 C24 C25 120.14(16) . . ?
C20 C25 C24 120.58(15) . . ?
O4 C26 O2 123.37(11) . . ?
O4 C26 C14 127.01(12) . . ?
O2 C26 C14 109.60(10) . . ?
O2 C27 C28 108.51(10) . . ?
C33 C28 C29 118.89(12) . . ?
C33 C28 C27 122.60(12) . . ?
C29 C28 C27 118.49(12) . . ?
C30 C29 C28 120.60(13) . . ?
C31 C30 C29 120.08(14) . . ?
C32 C31 C30 119.53(14) . . ?
C31 C32 C33 120.64(14) . . ?
C28 C33 C32 120.26(13) . . ?

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
C12 C7 C8 C9 0.0 . . . . ?
C1 C7 C8 C9 -178.7(7) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C13 178.4(7) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C13 C10 C11 C12 -178.4(7) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C1 C7 C12 C11 178.6(7) . . . . ?
C12A C7A C8A C9A 0.8(6) . . . . ?
C1 C7A C8A C9A -178.2(5) . . . . ?
C7A C8A C9A C10A 0.5(7) . . . . ?
C8A C9A C10A C11A -1.4(6) . . . . ?
C8A C9A C10A C13 179.4(5) . . . . ?
C9A C10A C11A C12A 1.0(6) . . . . ?
C13 C10A C11A C12A -179.8(5) . . . . ?
C10A C11A C12A C7A 0.4(7) . . . . ?
C8A C7A C12A C11A -1.3(6) . . . . ?
C1 C7A C12A C11A 177.8(5) . . . . ?
C13 N1 N2 C14 0.50(13) . . . . ?
C13 N1 N2 C16 175.32(10) . . . . ?
C12A C7A C1 C2 10.6(6) . . . . ?
C8A C7A C1 C2 -170.4(5) . . . . ?
C12A C7A C1 C6 -167.6(5) . . . . ?
C8A C7A C1 C6 11.4(7) . . . . ?
C8 C7 C1 C2 171.7(5) . . . . ?
C12 C7 C1 C2 -7.0(8) . . . . ?
C8 C7 C1 C6 -6.4(7) . . . . ?
C12 C7 C1 C6 175.0(5) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C7A C1 C2 C3 -177.4(3) . . . . ?
C7 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C7A C1 C6 C5 177.1(3) . . . . ?
C7 C1 C6 C5 176.9(4) . . . . ?
N2 N1 C13 C15 -0.62(14) . . . . ?
N2 N1 C13 C10 178.3(4) . . . . ?
N2 N1 C13 C10A 179.3(3) . . . . ?
C9 C10 C13 N1 2.3(8) . . . . ?
C11 C10 C13 N1 -179.3(5) . . . . ?
C9 C10 C13 C15 -179.0(5) . . . . ?
C11 C10 C13 C15 -0.6(8) . . . . ?
C11A C10A C13 N1 163.4(5) . . . . ?
C9A C10A C13 N1 -17.4(7) . . . . ?
C11A C10A C13 C15 -16.7(7) . . . . ?
C9A C10A C13 C15 162.5(5) . . . . ?
N1 N2 C14 C15 -0.18(14) . . . . ?
C16 N2 C14 C15 -174.29(12) . . . . ?
N1 N2 C14 C26 -175.14(11) . . . . ?
C16 N2 C14 C26 10.8(2) . . . . ?
N2 C14 C15 C13 -0.20(14) . . . . ?
C26 C14 C15 C13 174.48(12) . . . . ?
N1 C13 C15 C14 0.52(14) . . . . ?
C10 C13 C15 C14 -178.3(4) . . . . ?
C10A C13 C15 C14 -179.4(3) . . . . ?
N1 N2 C16 C17 -63.41(15) . . . . ?
C14 N2 C16 C17 110.36(14) . . . . ?
N2 C16 C17 C18 -57.82(14) . . . . ?
C19 O1 C18 O3 2.66(18) . . . . ?
C19 O1 C18 C17 -177.55(10) . . . . ?
C16 C17 C18 O3 -17.52(18) . . . . ?
C16 C17 C18 O1 162.70(10) . . . . ?
C18 O1 C19 C20 -175.95(10) . . . . ?
O1 C19 C20 C25 166.65(12) . . . . ?
O1 C19 C20 C21 -14.65(18) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C19 C20 C21 C22 -178.91(13) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.8(2) . . . . ?
C19 C20 C25 C24 177.94(14) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C27 O2 C26 O4 4.12(18) . . . . ?
C27 O2 C26 C14 -174.34(11) . . . . ?
N2 C14 C26 O4 4.5(2) . . . . ?
C15 C14 C26 O4 -169.31(13) . . . . ?
N2 C14 C26 O2 -177.11(11) . . . . ?
C15 C14 C26 O2 9.08(18) . . . . ?
C26 O2 C27 C28 174.93(10) . . . . ?
O2 C27 C28 C33 8.30(18) . . . . ?
O2 C27 C28 C29 -173.17(11) . . . . ?
C33 C28 C29 C30 0.4(2) . . . . ?
C27 C28 C29 C30 -178.16(13) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C29 C28 C33 C32 0.3(2) . . . . ?
C27 C28 C33 C32 178.85(13) . . . . ?
C31 C32 C33 C28 -0.7(2) . . . . ?

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
_geom_hbond_publ_flag
C16 H16A O4 0.99 2.29 3.0250(16) 130.0 . yes
C17 H17B O4 0.99 2.60 3.5373(15) 157.5 2 yes
C19 H19B O4 0.99 2.36 3.3244(17) 163.2 2_545 yes

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041

