# 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_ja
_database_code_depnum_ccdc_archive 'CCDC 2110236'
loop_
_audit_author_name
_audit_author_address
'Yuen Qian'
;central south university
China
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.16 H1.68 N0.24 O0.96'
_chemical_formula_weight         46.36

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.265(3)
_cell_length_b                   12.684(2)
_cell_length_c                   12.3063(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.784(6)
_cell_angle_gamma                90.00
_cell_volume                     2494.1(7)
_cell_formula_units_Z            50
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6191
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.32

_exptl_crystal_description       BAR
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28306
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.32
_reflns_number_total             6191
_reflns_number_gt                5064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0549P)²+1.4060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6191
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 0.28719(7) 0.72551(9) 0.41184(9) 0.0304(3) Uani 1 1 d . . .
H12A H 0.3109 0.7734 0.4501 0.046 Uiso 1 1 calc R . .
O11 O 0.18859(8) 0.46807(10) -0.16239(10) 0.0356(3) Uani 1 1 d . . .
H11A H 0.1543 0.5073 -0.1996 0.053 Uiso 1 1 calc R . .
O10 O 0.29805(7) 0.69917(9) 0.22915(9) 0.0309(3) Uani 1 1 d . . .
O13 O 0.38762(8) 0.62330(9) 0.01855(10) 0.0356(3) Uani 1 1 d . . .
O8 O 0.33733(7) 0.31397(9) 0.07300(10) 0.0333(3) Uani 1 1 d . . .
O7 O 0.35239(8) 0.31359(9) -0.11138(11) 0.0388(3) Uani 1 1 d . . .
H7A H 0.3421 0.2509 -0.1234 0.058 Uiso 1 1 calc R . .
N3 N 0.25134(9) 0.52695(11) -0.10185(11) 0.0294(3) Uani 1 1 d . . .
C27 C 0.30249(12) 0.49011(13) 0.32226(14) 0.0357(4) Uani 1 1 d . . .
C26 C 0.17934(11) 0.65713(14) 0.09694(14) 0.0334(4) Uani 1 1 d . . .
H26A H 0.1808 0.7249 0.0684 0.040 Uiso 1 1 calc R . .
C25 C 0.30717(10) 0.47009(12) -0.04155(12) 0.0262(3) Uani 1 1 d . . .
C24 C 0.37746(10) 0.52798(12) 0.02770(13) 0.0273(3) Uani 1 1 d . . .
C23 C 0.23854(10) 0.62599(12) 0.18762(13) 0.0263(3) Uani 1 1 d . . .
C22 C 0.43185(10) 0.46329(13) 0.10935(13) 0.0266(3) Uani 1 1 d . . .
C21 C 0.45616(11) 0.30074(15) 0.21322(14) 0.0348(4) Uani 1 1 d . . .
H21A H 0.4401 0.2324 0.2271 0.042 Uiso 1 1 calc R . .
O6 O 0.31047(11) 0.39942(11) 0.35688(13) 0.0560(4) Uani 1 1 d . . .
C20 C 0.30533(10) 0.35124(13) -0.03647(13) 0.0298(3) Uani 1 1 d . . .
H20A H 0.2474 0.3272 -0.0590 0.036 Uiso 1 1 calc R . .
N2 N 0.42903(10) 0.54548(13) 0.43233(12) 0.0403(4) Uani 1 1 d . . .
C19 C 0.33912(10) 0.68798(13) 0.34138(13) 0.0296(3) Uani 1 1 d . . .
H19A H 0.3907 0.7298 0.3531 0.036 Uiso 1 1 calc R . .
O5 O 0.48318(9) 0.62823(13) 0.47060(12) 0.0513(4) Uani 1 1 d . . .
H5A H 0.5254 0.6048 0.5102 0.077 Uiso 1 1 calc R . .
C18 C 0.23711(11) 0.52399(13) 0.23023(14) 0.0303(3) Uani 1 1 d . . .
C17 C 0.40865(10) 0.35965(13) 0.12914(13) 0.0281(3) Uani 1 1 d . . .
C16 C 0.50529(11) 0.50518(15) 0.17309(14) 0.0340(4) Uani 1 1 d . . .
H16A H 0.5221 0.5732 0.1595 0.041 Uiso 1 1 calc R . .
C15 C 0.17427(13) 0.45432(15) 0.18049(16) 0.0421(5) Uani 1 1 d . . .
H15A H 0.1724 0.3864 0.2084 0.051 Uiso 1 1 calc R . .
C14 C 0.36112(11) 0.57517(14) 0.36933(13) 0.0336(4) Uani 1 1 d . . .
C13 C 0.55241(12) 0.44574(17) 0.25554(15) 0.0412(4) Uani 1 1 d . . .
H13A H 0.6011 0.4736 0.2975 0.049 Uiso 1 1 calc R . .
C12 C 0.52718(12) 0.34394(16) 0.27605(15) 0.0396(4) Uani 1 1 d . . .
H12B H 0.5586 0.3046 0.3328 0.048 Uiso 1 1 calc R . .
C11 C 0.11855(11) 0.58703(18) 0.04952(15) 0.0420(4) Uani 1 1 d . . .
H11B H 0.0788 0.6077 -0.0112 0.050 Uiso 1 1 calc R . .
C10 C 0.11593(12) 0.48488(18) 0.09180(17) 0.0477(5) Uani 1 1 d . . .
H10A H 0.0745 0.4381 0.0594 0.057 Uiso 1 1 calc R . .
O4 O 0.06443(7) 0.25065(9) 0.43839(9) 0.0313(3) Uani 1 1 d . . .
O3 O -0.02414(8) 0.53230(9) 0.30494(10) 0.0370(3) Uani 1 1 d . . .
O2 O 0.08221(8) 0.24074(9) 0.25534(11) 0.0366(3) Uani 1 1 d . . .
H2B H 0.0786 0.1830 0.2248 0.055 Uiso 1 1 calc R . .
O1 O -0.12460(8) 0.25325(10) 0.18581(10) 0.0365(3) Uani 1 1 d . . .
H1A H -0.1747 0.2559 0.1592 0.055 Uiso 1 1 calc R . .
C9 C 0.10690(10) 0.34177(12) 0.47310(13) 0.0262(3) Uani 1 1 d . . .
C8 C 0.02375(10) 0.24710(12) 0.32456(13) 0.0284(3) Uani 1 1 d . . .
H8A H -0.0132 0.1855 0.3125 0.034 Uiso 1 1 calc R . .
N1 N -0.09857(9) 0.34927(11) 0.23093(11) 0.0306(3) Uani 1 1 d . . .
C7 C 0.00799(10) 0.44892(12) 0.34035(13) 0.0276(3) Uani 1 1 d . . .
C6 C 0.17481(10) 0.33366(13) 0.55935(13) 0.0300(3) Uani 1 1 d . . .
H6A H 0.1903 0.2683 0.5910 0.036 Uiso 1 1 calc R . .
C5 C -0.02692(10) 0.34544(13) 0.29484(13) 0.0285(3) Uani 1 1 d . . .
C4 C 0.08200(10) 0.44070(12) 0.42718(13) 0.0262(3) Uani 1 1 d . . .
C3 C 0.21924(11) 0.42259(15) 0.59811(14) 0.0347(4) Uani 1 1 d . . .
H3B H 0.2650 0.4168 0.6557 0.042 Uiso 1 1 calc R . .
C2 C 0.12822(11) 0.53018(13) 0.46851(14) 0.0317(3) Uani 1 1 d . . .
H2C H 0.1123 0.5961 0.4388 0.038 Uiso 1 1 calc R . .
C1 C 0.19654(11) 0.52164(14) 0.55212(15) 0.0356(4) Uani 1 1 d . . .
H1C H 0.2275 0.5811 0.5780 0.043 Uiso 1 1 calc R . .


_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
O12 C19 1.4021(19) . ?
O12 H12A 0.8200 . ?
O11 N3 1.3675(18) . ?
O11 H11A 0.8200 . ?
O10 C23 1.3692(19) . ?
O10 C19 1.4243(19) . ?
O13 C24 1.228(2) . ?
O8 C17 1.363(2) . ?
O8 C20 1.431(2) . ?
O7 C20 1.388(2) . ?
O7 H7A 0.8200 . ?
N3 C25 1.282(2) . ?
C27 O6 1.225(2) . ?
C27 C18 1.465(3) . ?
C27 C14 1.484(3) . ?
C26 C11 1.376(3) . ?
C26 C23 1.388(2) . ?
C26 H26A 0.9300 . ?
C25 C24 1.486(2) . ?
C25 C20 1.509(2) . ?
C24 C22 1.460(2) . ?
C23 C18 1.398(2) . ?
C22 C17 1.401(2) . ?
C22 C16 1.405(2) . ?
C21 C12 1.378(3) . ?
C21 C17 1.388(2) . ?
C21 H21A 0.9300 . ?
C20 H20A 0.9800 . ?
N2 C14 1.282(2) . ?
N2 O5 1.394(2) . ?
C19 C14 1.499(2) . ?
C19 H19A 0.9800 . ?
O5 H5A 0.8200 . ?
C18 C15 1.402(2) . ?
C16 C13 1.376(3) . ?
C16 H16A 0.9300 . ?
C15 C10 1.362(3) . ?
C15 H15A 0.9300 . ?
C13 C12 1.392(3) . ?
C13 H13A 0.9300 . ?
C12 H12B 0.9300 . ?
C11 C10 1.400(3) . ?
C11 H11B 0.9300 . ?
C10 H10A 0.9300 . ?
O4 C9 1.3729(19) . ?
O4 C8 1.434(2) . ?
O3 C7 1.2233(19) . ?
O2 C8 1.3925(19) . ?
O2 H2B 0.8200 . ?
O1 N1 1.3722(18) . ?
O1 H1A 0.8200 . ?
C9 C6 1.385(2) . ?
C9 C4 1.404(2) . ?
C8 C5 1.502(2) . ?
C8 H8A 0.9800 . ?
N1 C5 1.279(2) . ?
C7 C4 1.456(2) . ?
C7 C5 1.497(2) . ?
C6 C3 1.376(2) . ?
C6 H6A 0.9300 . ?
C4 C2 1.403(2) . ?
C3 C1 1.399(3) . ?
C3 H3B 0.9300 . ?
C2 C1 1.370(3) . ?
C2 H2C 0.9300 . ?
C1 H1C 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
C19 O12 H12A 109.5 . . ?
N3 O11 H11A 109.5 . . ?
C23 O10 C19 117.71(12) . . ?
C17 O8 C20 117.51(12) . . ?
C20 O7 H7A 109.5 . . ?
C25 N3 O11 112.57(14) . . ?
O6 C27 C18 123.95(19) . . ?
O6 C27 C14 121.90(18) . . ?
C18 C27 C14 114.13(14) . . ?
C11 C26 C23 119.50(17) . . ?
C11 C26 H26A 120.2 . . ?
C23 C26 H26A 120.2 . . ?
N3 C25 C24 116.08(14) . . ?
N3 C25 C20 124.65(15) . . ?
C24 C25 C20 119.27(14) . . ?
O13 C24 C22 122.79(15) . . ?
O13 C24 C25 122.42(15) . . ?
C22 C24 C25 114.77(14) . . ?
O10 C23 C26 116.29(14) . . ?
O10 C23 C18 123.20(15) . . ?
C26 C23 C18 120.49(15) . . ?
C17 C22 C16 119.09(15) . . ?
C17 C22 C24 119.89(14) . . ?
C16 C22 C24 120.93(15) . . ?
C12 C21 C17 119.71(17) . . ?
C12 C21 H21A 120.1 . . ?
C17 C21 H21A 120.1 . . ?
O7 C20 O8 111.28(14) . . ?
O7 C20 C25 107.36(13) . . ?
O8 C20 C25 111.25(13) . . ?
O7 C20 H20A 109.0 . . ?
O8 C20 H20A 109.0 . . ?
C25 C20 H20A 109.0 . . ?
C14 N2 O5 113.68(16) . . ?
O12 C19 O10 109.77(13) . . ?
O12 C19 C14 109.13(13) . . ?
O10 C19 C14 111.48(14) . . ?
O12 C19 H19A 108.8 . . ?
O10 C19 H19A 108.8 . . ?
C14 C19 H19A 108.8 . . ?
N2 O5 H5A 109.5 . . ?
C23 C18 C15 118.78(17) . . ?
C23 C18 C27 120.05(15) . . ?
C15 C18 C27 121.12(16) . . ?
O8 C17 C21 116.82(15) . . ?
O8 C17 C22 122.81(14) . . ?
C21 C17 C22 120.26(16) . . ?
C13 C16 C22 120.16(17) . . ?
C13 C16 H16A 119.9 . . ?
C22 C16 H16A 119.9 . . ?
C10 C15 C18 120.81(18) . . ?
C10 C15 H15A 119.6 . . ?
C18 C15 H15A 119.6 . . ?
N2 C14 C27 116.15(16) . . ?
N2 C14 C19 124.12(18) . . ?
C27 C14 C19 119.73(15) . . ?
C16 C13 C12 119.95(17) . . ?
C16 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C21 C12 C13 120.78(17) . . ?
C21 C12 H12B 119.6 . . ?
C13 C12 H12B 119.6 . . ?
C26 C11 C10 120.66(18) . . ?
C26 C11 H11B 119.7 . . ?
C10 C11 H11B 119.7 . . ?
C15 C10 C11 119.75(17) . . ?
C15 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C9 O4 C8 116.35(12) . . ?
C8 O2 H2B 109.5 . . ?
N1 O1 H1A 109.5 . . ?
O4 C9 C6 117.30(14) . . ?
O4 C9 C4 122.44(14) . . ?
C6 C9 C4 120.22(15) . . ?
O2 C8 O4 110.88(13) . . ?
O2 C8 C5 107.79(13) . . ?
O4 C8 C5 110.11(13) . . ?
O2 C8 H8A 109.3 . . ?
O4 C8 H8A 109.3 . . ?
C5 C8 H8A 109.3 . . ?
C5 N1 O1 113.06(14) . . ?
O3 C7 C4 124.25(15) . . ?
O3 C7 C5 121.20(15) . . ?
C4 C7 C5 114.55(13) . . ?
C3 C6 C9 119.77(15) . . ?
C3 C6 H6A 120.1 . . ?
C9 C6 H6A 120.1 . . ?
N1 C5 C7 115.79(15) . . ?
N1 C5 C8 125.21(15) . . ?
C7 C5 C8 118.99(14) . . ?
C2 C4 C9 118.83(15) . . ?
C2 C4 C7 121.42(14) . . ?
C9 C4 C7 119.73(14) . . ?
C6 C3 C1 120.95(16) . . ?
C6 C3 H3B 119.5 . . ?
C1 C3 H3B 119.5 . . ?
C1 C2 C4 120.83(16) . . ?
C1 C2 H2C 119.6 . . ?
C4 C2 H2C 119.6 . . ?
C2 C1 C3 119.36(16) . . ?
C2 C1 H1C 120.3 . . ?
C3 C1 H1C 120.3 . . ?

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
O11 N3 C25 C24 -179.56(12) . . . . ?
O11 N3 C25 C20 0.0(2) . . . . ?
N3 C25 C24 O13 -8.6(2) . . . . ?
C20 C25 C24 O13 171.81(15) . . . . ?
N3 C25 C24 C22 169.73(13) . . . . ?
C20 C25 C24 C22 -9.9(2) . . . . ?
C19 O10 C23 C26 157.07(14) . . . . ?
C19 O10 C23 C18 -24.7(2) . . . . ?
C11 C26 C23 O10 178.80(14) . . . . ?
C11 C26 C23 C18 0.5(2) . . . . ?
O13 C24 C22 C17 168.62(15) . . . . ?
C25 C24 C22 C17 -9.7(2) . . . . ?
O13 C24 C22 C16 -7.9(2) . . . . ?
C25 C24 C22 C16 173.79(14) . . . . ?
C17 O8 C20 O7 75.46(17) . . . . ?
C17 O8 C20 C25 -44.21(19) . . . . ?
N3 C25 C20 O7 94.27(18) . . . . ?
C24 C25 C20 O7 -86.16(17) . . . . ?
N3 C25 C20 O8 -143.76(15) . . . . ?
C24 C25 C20 O8 35.81(19) . . . . ?
C23 O10 C19 O12 -78.80(17) . . . . ?
C23 O10 C19 C14 42.24(18) . . . . ?
O10 C23 C18 C15 -178.89(14) . . . . ?
C26 C23 C18 C15 -0.7(2) . . . . ?
O10 C23 C18 C27 -1.4(2) . . . . ?
C26 C23 C18 C27 176.76(15) . . . . ?
O6 C27 C18 C23 -172.41(16) . . . . ?
C14 C27 C18 C23 5.9(2) . . . . ?
O6 C27 C18 C15 5.0(3) . . . . ?
C14 C27 C18 C15 -176.69(14) . . . . ?
C20 O8 C17 C21 -156.35(15) . . . . ?
C20 O8 C17 C22 27.5(2) . . . . ?
C12 C21 C17 O8 -177.42(15) . . . . ?
C12 C21 C17 C22 -1.1(2) . . . . ?
C16 C22 C17 O8 178.29(14) . . . . ?
C24 C22 C17 O8 1.7(2) . . . . ?
C16 C22 C17 C21 2.2(2) . . . . ?
C24 C22 C17 C21 -174.36(15) . . . . ?
C17 C22 C16 C13 -1.6(2) . . . . ?
C24 C22 C16 C13 174.97(15) . . . . ?
C23 C18 C15 C10 0.5(2) . . . . ?
C27 C18 C15 C10 -177.01(16) . . . . ?
O5 N2 C14 C27 177.57(14) . . . . ?
O5 N2 C14 C19 -2.1(2) . . . . ?
O6 C27 C14 N2 13.1(2) . . . . ?
C18 C27 C14 N2 -165.24(15) . . . . ?
O6 C27 C14 C19 -167.26(16) . . . . ?
C18 C27 C14 C19 14.4(2) . . . . ?
O12 C19 C14 N2 -96.79(19) . . . . ?
O10 C19 C14 N2 141.79(16) . . . . ?
O12 C19 C14 C27 83.58(17) . . . . ?
O10 C19 C14 C27 -37.8(2) . . . . ?
C22 C16 C13 C12 -0.1(3) . . . . ?
C17 C21 C12 C13 -0.6(3) . . . . ?
C16 C13 C12 C21 1.3(3) . . . . ?
C23 C26 C11 C10 0.0(3) . . . . ?
C18 C15 C10 C11 0.0(3) . . . . ?
C26 C11 C10 C15 -0.2(3) . . . . ?
C8 O4 C9 C6 -151.38(14) . . . . ?
C8 O4 C9 C4 30.9(2) . . . . ?
C9 O4 C8 O2 70.43(16) . . . . ?
C9 O4 C8 C5 -48.77(17) . . . . ?
O4 C9 C6 C3 -179.46(14) . . . . ?
C4 C9 C6 C3 -1.7(2) . . . . ?
O1 N1 C5 C7 175.72(12) . . . . ?
O1 N1 C5 C8 -3.0(2) . . . . ?
O3 C7 C5 N1 -10.8(2) . . . . ?
C4 C7 C5 N1 169.84(14) . . . . ?
O3 C7 C5 C8 168.08(15) . . . . ?
C4 C7 C5 C8 -11.3(2) . . . . ?
O2 C8 C5 N1 97.21(18) . . . . ?
O4 C8 C5 N1 -141.72(15) . . . . ?
O2 C8 C5 C7 -81.50(17) . . . . ?
O4 C8 C5 C7 39.57(18) . . . . ?
O4 C9 C4 C2 179.11(14) . . . . ?
C6 C9 C4 C2 1.5(2) . . . . ?
O4 C9 C4 C7 0.8(2) . . . . ?
C6 C9 C4 C7 -176.90(14) . . . . ?
O3 C7 C4 C2 -7.5(2) . . . . ?
C5 C7 C4 C2 171.89(14) . . . . ?
O3 C7 C4 C9 170.81(15) . . . . ?
C5 C7 C4 C9 -9.8(2) . . . . ?
C9 C6 C3 C1 0.4(2) . . . . ?
C9 C4 C2 C1 0.1(2) . . . . ?
C7 C4 C2 C1 178.38(15) . . . . ?
C4 C2 C1 C3 -1.3(3) . . . . ?
C6 C3 C1 C2 1.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.050
