# Electronic Supplementary Material (ESI) for ChemComm.
# 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_210803a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2103272'
loop_
_audit_author_name
_audit_author_address
Lilianjie
;Anhui normal univer
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H26 N2 O4'
_chemical_formula_weight         466.52

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           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                   11.3994(8)
_cell_length_b                   10.3299(8)
_cell_length_c                   20.9886(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.9810(10)
_cell_angle_gamma                90
_cell_volume                     2447.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.984
_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      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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27225
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5597
_reflns_number_gt                4129
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0918P)²+1.2219P] 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         5597
_refine_ls_number_parameters     318
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_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
C1 C 0.1404(2) 0.7548(2) 0.57917(12) 0.0540(6) Uani 1 1 d . . . . .
H1 H 0.1121 0.8068 0.6099 0.065 Uiso 1 1 calc R U . . .
C2 C 0.0626(2) 0.6956(3) 0.53343(13) 0.0640(7) Uani 1 1 d . . . . .
H2 H -0.0183 0.7081 0.5332 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1005(2) 0.6190(3) 0.48846(13) 0.0639(7) Uani 1 1 d . . . . .
H3 H 0.0455 0.5806 0.4573 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2169(2) 0.5975(2) 0.48814(12) 0.0581(6) Uani 1 1 d . . . . .
H4 H 0.2411 0.5425 0.4574 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3010(2) 0.6559(2) 0.53281(12) 0.0558(6) Uani 1 1 d . . . . .
H5 H 0.3812 0.6415 0.5317 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2633(2) 0.7387(2) 0.58070(11) 0.0503(5) Uani 1 1 d . U . . .
C7 C 0.34787(19) 0.8036(2) 0.63051(11) 0.0462(4) Uani 1 1 d . U . . .
C8 C 0.4124(2) 0.9146(2) 0.71647(11) 0.0540(5) Uani 1 1 d . U . . .
C9 C 0.4092(2) 0.9849(3) 0.77152(12) 0.0608(6) Uani 1 1 d . . . . .
H9 H 0.3374 1.0076 0.7848 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5167(3) 1.0216(2) 0.80716(12) 0.0660(7) Uani 1 1 d . . . . .
H10 H 0.5177 1.0694 0.8448 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6237(2) 0.9852(3) 0.78547(13) 0.0639(7) Uani 1 1 d . . . . .
H11 H 0.6958 1.0107 0.8082 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6210(2) 0.9107(2) 0.72957(12) 0.0576(6) Uani 1 1 d . . . . .
H12 H 0.6911 0.8840 0.7156 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5149(2) 0.8781(2) 0.69610(11) 0.0498(5) Uani 1 1 d . . . . .
C14 C 0.48212(19) 0.8032(2) 0.63277(11) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.52233(19) 0.8703(2) 0.57297(10) 0.0440(5) Uani 1 1 d . . . . .
H15A H 0.4601 0.8674 0.5364 0.053 Uiso 1 1 calc R U . . .
H15B H 0.5441 0.9598 0.5822 0.053 Uiso 1 1 calc R U . . .
C16 C 0.63078(18) 0.78981(19) 0.56001(9) 0.0403(4) Uani 1 1 d . . . . .
C17 C 0.54410(17) 0.67069(19) 0.63013(9) 0.0396(4) Uani 1 1 d . . . . .
C18 C 0.51957(17) 0.55900(19) 0.67030(9) 0.0390(4) Uani 1 1 d . . . . .
C19 C 0.4512(2) 0.5728(2) 0.71992(12) 0.0550(6) Uani 1 1 d . . . . .
H19 H 0.4192 0.6531 0.7276 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4304(2) 0.4679(3) 0.75791(12) 0.0592(6) Uani 1 1 d . . . . .
H20 H 0.3840 0.4777 0.7907 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4783(2) 0.3496(2) 0.74713(12) 0.0587(6) Uani 1 1 d . . . . .
H21 H 0.4655 0.2795 0.7731 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5451(2) 0.3343(2) 0.69816(13) 0.0617(6) Uani 1 1 d . . . . .
H22 H 0.5770 0.2536 0.6908 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5654(2) 0.4385(2) 0.65963(11) 0.0493(5) Uani 1 1 d . . . . .
H23 H 0.6103 0.4272 0.6263 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6293(2) 0.7637(2) 0.48791(11) 0.0485(5) Uani 1 1 d . . . . .
C25 C 0.7474(3) 0.6893(3) 0.40950(12) 0.0685(7) Uani 1 1 d . . . . .
H25A H 0.8019 0.6172 0.4093 0.082 Uiso 1 1 calc R U . . .
H25B H 0.6715 0.6629 0.3864 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7923(5) 0.7998(4) 0.37725(19) 0.1188(16) Uani 1 1 d . . . . .
H26A H 0.7365 0.8698 0.3757 0.178 Uiso 1 1 calc R U . . .
H26B H 0.8031 0.7758 0.3343 0.178 Uiso 1 1 calc R U . . .
H26C H 0.8667 0.8268 0.4005 0.178 Uiso 1 1 calc R U . . .
C27 C 0.74797(19) 0.8558(2) 0.58530(10) 0.0446(5) Uani 1 1 d . . . . .
C28 C 0.8518(3) 1.0551(3) 0.58020(16) 0.0760(8) Uani 1 1 d . . . . .
H28A H 0.8711 1.1080 0.5449 0.091 Uiso 1 1 calc R U . . .
H28B H 0.9206 1.0026 0.5954 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8240(4) 1.1401(4) 0.63300(18) 0.0963(11) Uani 1 1 d . . . . .
H29A H 0.7541 1.1897 0.6185 0.144 Uiso 1 1 calc R U . . .
H29B H 0.8892 1.1977 0.6455 0.144 Uiso 1 1 calc R U . . .
H29C H 0.8105 1.0880 0.6692 0.144 Uiso 1 1 calc R U . . .
N1 N 0.30806(17) 0.8674(2) 0.67454(10) 0.0552(5) Uani 1 1 d . U . . .
N2 N 0.62390(15) 0.66553(16) 0.59320(8) 0.0406(4) Uani 1 1 d . . . . .
O1 O 0.54512(19) 0.7798(3) 0.44833(10) 0.0901(7) Uani 1 1 d . . . . .
O2 O 0.73353(15) 0.7214(2) 0.47563(8) 0.0635(5) Uani 1 1 d . . . . .
O3 O 0.82304(16) 0.81214(18) 0.62419(10) 0.0699(5) Uani 1 1 d . . . . .
O4 O 0.75254(16) 0.97109(17) 0.55731(9) 0.0653(5) Uani 1 1 d . . . . .


_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 C2 1.359(4) . ?
C1 C6 1.406(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.431(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.480(3) . ?
C7 N1 1.269(3) . ?
C7 C14 1.525(3) . ?
C8 C13 1.352(3) . ?
C8 C9 1.370(3) . ?
C8 N1 1.461(3) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.538(3) . ?
C14 C17 1.545(3) . ?
C14 C15 1.557(3) . ?
C15 C16 1.545(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.468(2) . ?
C16 C27 1.528(3) . ?
C16 C24 1.535(3) . ?
C17 N2 1.275(2) . ?
C17 C18 1.478(3) . ?
C18 C23 1.380(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O1 1.191(3) . ?
C24 O2 1.324(3) . ?
C25 C26 1.456(4) . ?
C25 O2 1.457(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O3 1.187(3) . ?
C27 O4 1.332(3) . ?
C28 O4 1.454(3) . ?
C28 C29 1.483(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 116.7(2) . . ?
C1 C6 C7 120.8(2) . . ?
C5 C6 C7 122.5(2) . . ?
N1 C7 C6 119.1(2) . . ?
N1 C7 C14 115.9(2) . . ?
C6 C7 C14 124.99(19) . . ?
C13 C8 C9 122.7(2) . . ?
C13 C8 N1 112.5(2) . . ?
C9 C8 N1 124.8(2) . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C8 C13 C12 121.0(2) . . ?
C8 C13 C14 107.3(2) . . ?
C12 C13 C14 131.7(2) . . ?
C7 C14 C13 98.50(17) . . ?
C7 C14 C17 117.58(18) . . ?
C13 C14 C17 114.77(18) . . ?
C7 C14 C15 112.36(18) . . ?
C13 C14 C15 114.19(18) . . ?
C17 C14 C15 100.24(16) . . ?
C16 C15 C14 103.59(16) . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
N2 C16 C27 109.09(17) . . ?
N2 C16 C24 108.67(17) . . ?
C27 C16 C24 108.07(16) . . ?
N2 C16 C15 106.87(15) . . ?
C27 C16 C15 112.41(17) . . ?
C24 C16 C15 111.65(17) . . ?
N2 C17 C18 121.41(18) . . ?
N2 C17 C14 115.28(17) . . ?
C18 C17 C14 123.19(16) . . ?
C23 C18 C19 118.51(19) . . ?
C23 C18 C17 120.37(18) . . ?
C19 C18 C17 121.12(19) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.6(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O1 C24 O2 124.6(2) . . ?
O1 C24 C16 124.1(2) . . ?
O2 C24 C16 111.27(19) . . ?
C26 C25 O2 110.8(3) . . ?
C26 C25 H25A 109.5 . . ?
O2 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 O4 125.1(2) . . ?
O3 C27 C16 125.6(2) . . ?
O4 C27 C16 109.36(18) . . ?
O4 C28 C29 111.3(3) . . ?
O4 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
O4 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 N1 C8 105.56(19) . . ?
C17 N2 C16 109.96(16) . . ?
C24 O2 C25 118.7(2) . . ?
C27 O4 C28 117.6(2) . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_20210815a
_database_code_depnum_ccdc_archive 'CCDC 2103303'
loop_
_audit_author_name
_audit_author_address
lilianjiw
;Anhui rmal univer
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 O6'
_chemical_formula_weight         462.49

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                   8.4101(2)
_cell_length_b                   11.1055(3)
_cell_length_c                   25.7204(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.860(2)
_cell_angle_gamma                90
_cell_volume                     2396.79(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      72.41

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.928
_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      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94132
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         72.502
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4756
_reflns_number_gt                3775
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1220P)²+0.9010P] 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         4756
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.7880(4) 1.11135(19) 0.57089(9) 0.1116(10) Uani 1 1 d . . . . .
O2 O 0.9086(3) 0.95570(16) 0.61038(6) 0.0729(5) Uani 1 1 d . . . . .
O3 O 0.8972(3) 0.7991(2) 0.25917(8) 0.0862(6) Uani 1 1 d . . . . .
O4 O 0.7397(3) 0.6737(2) 0.21155(7) 0.0795(6) Uani 1 1 d . . . . .
O5 O 0.4146(3) 0.6207(3) 0.28417(11) 0.1105(9) Uani 1 1 d . . . . .
O6 O 0.4753(3) 0.8063(2) 0.25740(9) 0.0939(7) Uani 1 1 d . . . . .
N1 N 0.9469(2) 0.45651(17) 0.42971(8) 0.0611(5) Uani 1 1 d . . . . .
N2 N 0.7037(2) 0.77687(16) 0.34258(7) 0.0540(5) Uani 1 1 d . . . . .
C1 C 1.0887(3) 0.6043(2) 0.37991(14) 0.0780(8) Uani 1 1 d . . . . .
H1A H 1.0970 0.6839 0.3944 0.117 Uiso 1 1 calc R U . . .
H1B H 1.0817 0.6094 0.3426 0.117 Uiso 1 1 calc R U . . .
H1C H 1.1811 0.5584 0.3914 0.117 Uiso 1 1 calc R U . . .
C2 C 0.9429(3) 0.5443(2) 0.39750(10) 0.0570(6) Uani 1 1 d . . . . .
C3 C 0.7743(3) 0.58512(18) 0.37879(8) 0.0498(5) Uani 1 1 d . . . . .
C4 C 0.6793(3) 0.50369(18) 0.41127(8) 0.0500(5) Uani 1 1 d . . . . .
C5 C 0.5173(3) 0.4909(2) 0.41439(10) 0.0628(6) Uani 1 1 d . . . . .
H5 H 0.4460 0.5410 0.3955 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4634(4) 0.4010(3) 0.44653(12) 0.0730(7) Uani 1 1 d . . . . .
H6 H 0.3545 0.3909 0.4492 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5690(4) 0.3268(2) 0.47440(11) 0.0738(7) Uani 1 1 d . . . . .
H7 H 0.5302 0.2674 0.4957 0.089 Uiso 1 1 calc R U . . .
C8 C 0.7322(4) 0.3390(2) 0.47136(10) 0.0661(6) Uani 1 1 d . . . . .
H8 H 0.8033 0.2887 0.4902 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7858(3) 0.42829(18) 0.43938(9) 0.0539(5) Uani 1 1 d . . . . .
C10 C 0.7457(3) 0.72056(17) 0.38446(8) 0.0471(5) Uani 1 1 d . . . . .
C11 C 0.7649(3) 0.78781(18) 0.43427(8) 0.0473(5) Uani 1 1 d . . . . .
C12 C 0.8398(3) 0.74117(18) 0.47927(8) 0.0503(5) Uani 1 1 d . . . . .
H12 H 0.8761 0.6620 0.4797 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8616(3) 0.81128(19) 0.52396(8) 0.0518(5) Uani 1 1 d . . . . .
H13 H 0.9137 0.7792 0.5539 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8064(3) 0.92800(19) 0.52416(8) 0.0536(5) Uani 1 1 d . . . . .
C15 C 0.7266(4) 0.9738(2) 0.47963(10) 0.0772(9) Uani 1 1 d . . . . .
H15 H 0.6876 1.0522 0.4796 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7045(4) 0.9045(2) 0.43556(9) 0.0740(8) Uani 1 1 d . . . . .
H16 H 0.6486 0.9358 0.4062 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8315(3) 1.0087(2) 0.57045(9) 0.0628(6) Uani 1 1 d . . . . .
C18 C 0.9442(5) 1.0281(3) 0.65621(10) 0.0887(10) Uani 1 1 d . . . . .
H18A H 1.0177 1.0906 0.6484 0.133 Uiso 1 1 calc R U . . .
H18B H 0.9908 0.9784 0.6837 0.133 Uiso 1 1 calc R U . . .
H18C H 0.8477 1.0635 0.6671 0.133 Uiso 1 1 calc R U . . .
C19 C 0.7382(4) 0.5683(2) 0.31918(9) 0.0651(6) Uani 1 1 d . . . . .
H19A H 0.8326 0.5417 0.3028 0.078 Uiso 1 1 calc R U . . .
H19B H 0.6542 0.5094 0.3123 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6851(3) 0.6931(2) 0.29877(8) 0.0567(6) Uani 1 1 d . . . . .
C21 C 0.7871(3) 0.7316(2) 0.25478(9) 0.0604(6) Uani 1 1 d . . . . .
C22 C 0.8349(5) 0.6865(3) 0.16608(12) 0.0930(10) Uani 1 1 d . . . . .
H22A H 0.8751 0.7681 0.1641 0.112 Uiso 1 1 calc R U . . .
H22B H 0.7694 0.6699 0.1344 0.112 Uiso 1 1 calc R U . . .
C23 C 0.9694(6) 0.6004(4) 0.17137(17) 0.1103(13) Uani 1 1 d . . . . .
H23A H 1.0235 0.5993 0.1397 0.165 Uiso 1 1 calc R U . . .
H23B H 0.9296 0.5214 0.1782 0.165 Uiso 1 1 calc R U . . .
H23C H 1.0424 0.6248 0.1997 0.165 Uiso 1 1 calc R U . . .
C24 C 0.5082(4) 0.7000(3) 0.27911(10) 0.0747(8) Uani 1 1 d . . . . .
C25 C 0.3136(5) 0.8330(5) 0.23477(16) 0.1219(16) Uani 1 1 d . . . . .
H25A H 0.2374 0.7809 0.2504 0.146 Uiso 1 1 calc R U . . .
H25B H 0.2865 0.9157 0.2424 0.146 Uiso 1 1 calc R U . . .
C26 C 0.3047(6) 0.8151(5) 0.17998(17) 0.1226(15) Uani 1 1 d . . . . .
H26A H 0.2042 0.8444 0.1652 0.184 Uiso 1 1 calc R U . . .
H26B H 0.3140 0.7308 0.1726 0.184 Uiso 1 1 calc R U . . .
H26C H 0.3897 0.8581 0.1652 0.184 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 C17 1.197(3) . ?
O2 C17 1.316(3) . ?
O2 C18 1.442(3) . ?
O3 C21 1.191(3) . ?
O4 C21 1.322(3) . ?
O4 C22 1.468(4) . ?
O5 C24 1.194(4) . ?
O6 C24 1.327(4) . ?
O6 C25 1.473(4) . ?
N1 C2 1.278(3) . ?
N1 C9 1.429(3) . ?
N2 C10 1.275(3) . ?
N2 C20 1.462(3) . ?
C1 C2 1.492(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.535(3) . ?
C3 C4 1.498(3) . ?
C3 C10 1.532(3) . ?
C3 C19 1.554(3) . ?
C4 C5 1.377(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.482(3) . ?
C11 C12 1.381(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 C17 1.494(3) . ?
C15 C16 1.372(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.537(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.526(3) . ?
C20 C24 1.541(4) . ?
C22 C23 1.480(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.420(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C17 O2 C18 116.9(2) . . ?
C21 O4 C22 118.3(2) . . ?
C24 O6 C25 120.4(3) . . ?
C2 N1 C9 107.2(2) . . ?
C10 N2 C20 110.37(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 123.4(2) . . ?
N1 C2 C3 114.3(2) . . ?
C1 C2 C3 122.2(2) . . ?
C4 C3 C10 116.52(18) . . ?
C4 C3 C2 99.38(17) . . ?
C10 C3 C2 114.07(17) . . ?
C4 C3 C19 113.68(18) . . ?
C10 C3 C19 100.99(17) . . ?
C2 C3 C19 112.88(19) . . ?
C5 C4 C9 120.8(2) . . ?
C5 C4 C3 131.4(2) . . ?
C9 C4 C3 107.7(2) . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 117.8(2) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 N1 127.7(2) . . ?
C4 C9 N1 111.24(19) . . ?
N2 C10 C11 119.41(18) . . ?
N2 C10 C3 115.95(18) . . ?
C11 C10 C3 124.63(17) . . ?
C12 C11 C16 118.39(19) . . ?
C12 C11 C10 123.55(18) . . ?
C16 C11 C10 118.06(18) . . ?
C11 C12 C13 120.68(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.31(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 C17 122.6(2) . . ?
C15 C14 C17 118.3(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O1 C17 O2 123.6(2) . . ?
O1 C17 C14 123.5(2) . . ?
O2 C17 C14 112.9(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C3 105.15(17) . . ?
C20 C19 H19A 110.7 . . ?
C3 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C3 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
N2 C20 C21 110.90(19) . . ?
N2 C20 C19 107.30(17) . . ?
C21 C20 C19 109.9(2) . . ?
N2 C20 C24 105.8(2) . . ?
C21 C20 C24 108.7(2) . . ?
C19 C20 C24 114.1(2) . . ?
O3 C21 O4 125.0(2) . . ?
O3 C21 C20 125.3(2) . . ?
O4 C21 C20 109.6(2) . . ?
O4 C22 C23 108.6(3) . . ?
O4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
O4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 125.6(3) . . ?
O5 C24 C20 123.8(3) . . ?
O6 C24 C20 110.6(2) . . ?
C26 C25 O6 110.5(3) . . ?
C26 C25 H25A 109.6 . . ?
O6 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
O6 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C9 N1 C2 C1 176.6(2) . . . . ?
C9 N1 C2 C3 -2.4(3) . . . . ?
N1 C2 C3 C4 3.7(2) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
N1 C2 C3 C10 128.4(2) . . . . ?
C1 C2 C3 C10 -50.6(3) . . . . ?
N1 C2 C3 C19 -117.1(2) . . . . ?
C1 C2 C3 C19 63.9(3) . . . . ?
C10 C3 C4 C5 57.3(3) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
C19 C3 C4 C5 -59.5(3) . . . . ?
C10 C3 C4 C9 -126.3(2) . . . . ?
C2 C3 C4 C9 -3.3(2) . . . . ?
C19 C3 C4 C9 116.8(2) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C6 176.2(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C7 C8 C9 N1 -179.2(2) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C3 C4 C9 C8 -177.1(2) . . . . ?
C5 C4 C9 N1 179.2(2) . . . . ?
C3 C4 C9 N1 2.4(2) . . . . ?
C2 N1 C9 C8 179.4(2) . . . . ?
C2 N1 C9 C4 0.0(3) . . . . ?
C20 N2 C10 C11 -177.52(19) . . . . ?
C20 N2 C10 C3 3.0(3) . . . . ?
C4 C3 C10 N2 -123.5(2) . . . . ?
C2 C3 C10 N2 121.5(2) . . . . ?
C19 C3 C10 N2 0.1(3) . . . . ?
C4 C3 C10 C11 57.1(3) . . . . ?
C2 C3 C10 C11 -57.9(3) . . . . ?
C19 C3 C10 C11 -179.3(2) . . . . ?
N2 C10 C11 C12 -166.4(2) . . . . ?
C3 C10 C11 C12 13.0(3) . . . . ?
N2 C10 C11 C16 13.3(3) . . . . ?
C3 C10 C11 C16 -167.3(2) . . . . ?
C16 C11 C12 C13 -3.3(4) . . . . ?
C10 C11 C12 C13 176.5(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C12 C13 C14 C17 -177.8(2) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C17 C14 C15 C16 178.1(3) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C12 C11 C16 C15 3.5(4) . . . . ?
C10 C11 C16 C15 -176.3(3) . . . . ?
C18 O2 C17 O1 -1.4(5) . . . . ?
C18 O2 C17 C14 177.5(2) . . . . ?
C13 C14 C17 O1 178.0(3) . . . . ?
C15 C14 C17 O1 -1.0(5) . . . . ?
C13 C14 C17 O2 -1.0(4) . . . . ?
C15 C14 C17 O2 -179.9(3) . . . . ?
C4 C3 C19 C20 122.6(2) . . . . ?
C10 C3 C19 C20 -3.0(2) . . . . ?
C2 C3 C19 C20 -125.2(2) . . . . ?
C10 N2 C20 C21 -125.0(2) . . . . ?
C10 N2 C20 C19 -4.9(3) . . . . ?
C10 N2 C20 C24 117.3(2) . . . . ?
C3 C19 C20 N2 4.8(3) . . . . ?
C3 C19 C20 C21 125.5(2) . . . . ?
C3 C19 C20 C24 -112.1(2) . . . . ?
C22 O4 C21 O3 4.2(4) . . . . ?
C22 O4 C21 C20 -172.6(3) . . . . ?
N2 C20 C21 O3 18.6(4) . . . . ?
C19 C20 C21 O3 -99.9(3) . . . . ?
C24 C20 C21 O3 134.5(3) . . . . ?
N2 C20 C21 O4 -164.6(2) . . . . ?
C19 C20 C21 O4 76.9(3) . . . . ?
C24 C20 C21 O4 -48.7(3) . . . . ?
C21 O4 C22 C23 83.1(3) . . . . ?
C25 O6 C24 O5 -2.8(5) . . . . ?
C25 O6 C24 C20 178.8(3) . . . . ?
N2 C20 C24 O5 -109.8(3) . . . . ?
C21 C20 C24 O5 131.0(3) . . . . ?
C19 C20 C24 O5 7.9(4) . . . . ?
N2 C20 C24 O6 68.6(3) . . . . ?
C21 C20 C24 O6 -50.6(3) . . . . ?
C19 C20 C24 O6 -173.7(2) . . . . ?
C24 O6 C25 C26 -98.0(5) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.058

