# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_exp_5950
_database_code_depnum_ccdc_archive 'CCDC 2042661'
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H22 N2 O5'
_chemical_formula_sum            'C22 H22 N2 O5'
_chemical_formula_weight         394.42
_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 0.0033 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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5881(7)
_cell_length_b                   20.4736(10)
_cell_length_c                   10.6543(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.067(7)
_cell_angle_gamma                90.00
_cell_volume                     1951.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    108.80(10)
_cell_measurement_theta_max      28.5290
_cell_measurement_theta_min      4.0900
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.80(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.8357
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   24.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2647  -99.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   26.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2647  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2647   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   58.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   13.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2647   57.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0427761000
_diffrn_orient_matrix_UB_12      0.0117232000
_diffrn_orient_matrix_UB_13      -0.0652264000
_diffrn_orient_matrix_UB_21      -0.0578186000
_diffrn_orient_matrix_UB_22      -0.0223353000
_diffrn_orient_matrix_UB_23      -0.0036716000
_diffrn_orient_matrix_UB_31      -0.0333891000
_diffrn_orient_matrix_UB_32      0.0237320000
_diffrn_orient_matrix_UB_33      0.0287715000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3064
_reflns_number_total             3831
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.7436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1047
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O1 O 0.50667(13) 0.16474(5) 0.71287(11) 0.0206(3) Uani 1 1 d . . .
O5 O 0.69960(16) -0.10214(6) 1.00052(12) 0.0335(3) Uani 1 1 d . . .
O3 O 0.87773(15) 0.14375(6) 0.74218(13) 0.0321(3) Uani 1 1 d . . .
O4 O 0.55329(17) -0.13709(6) 0.80620(13) 0.0368(4) Uani 1 1 d . . .
C5 C 0.5221(2) 0.10141(8) 0.75296(16) 0.0186(4) Uani 1 1 d . . .
O2 O 0.71906(16) 0.10594(6) 0.54591(13) 0.0355(3) Uani 1 1 d . . .
C2 C 0.5757(2) -0.02519(8) 0.84032(16) 0.0199(4) Uani 1 1 d . . .
N1 N 0.45053(17) 0.23933(7) 0.53639(13) 0.0198(3) Uani 1 1 d . . .
C7 C 0.3597(2) 0.06832(8) 0.52664(16) 0.0228(4) Uani 1 1 d . . .
H7 H 0.3183 0.0355 0.4639 0.027 Uiso 1 1 calc R . .
C6 C 0.4519(2) 0.05066(8) 0.66416(16) 0.0190(4) Uani 1 1 d . . .
C8 C 0.3341(2) 0.13044(8) 0.48952(16) 0.0225(4) Uani 1 1 d . . .
H8 H 0.2805 0.1397 0.3995 0.027 Uiso 1 1 calc R . .
N2 N 0.61076(18) -0.09244(7) 0.88513(15) 0.0243(3) Uani 1 1 d . . .
C3 C 0.6434(2) 0.02495(8) 0.92873(16) 0.0227(4) Uani 1 1 d . . .
H3 H 0.7058 0.0157 1.0164 0.027 Uiso 1 1 calc R . .
C9 C 0.38733(19) 0.18612(8) 0.58591(15) 0.0190(4) Uani 1 1 d . . .
C11 C 0.3313(2) 0.28760(8) 0.66382(16) 0.0211(4) Uani 1 1 d . . .
C10 C 0.2632(2) 0.22052(8) 0.62563(16) 0.0213(4) Uani 1 1 d . . .
C1 C 0.4801(2) -0.01338(8) 0.70915(16) 0.0213(4) Uani 1 1 d . . .
H1 H 0.4356 -0.0479 0.6522 0.026 Uiso 1 1 calc R . .
C4 C 0.6169(2) 0.08874(8) 0.88474(16) 0.0217(4) Uani 1 1 d . . .
H4 H 0.6618 0.1230 0.9424 0.026 Uiso 1 1 calc R . .
C12 C 0.4401(2) 0.29601(8) 0.60624(16) 0.0209(4) Uani 1 1 d . . .
C16 C 0.2988(2) 0.33758(9) 0.73561(17) 0.0292(4) Uani 1 1 d . . .
H16 H 0.2260 0.3321 0.7735 0.035 Uiso 1 1 calc R . .
C21 C 0.7697(2) 0.15128(9) 0.62088(18) 0.0256(4) Uani 1 1 d . . .
C13 C 0.5180(2) 0.35419(9) 0.62034(18) 0.0287(4) Uani 1 1 d . . .
H13 H 0.5908 0.3598 0.5825 0.034 Uiso 1 1 calc R . .
C17 C 0.1183(2) 0.22697(9) 0.50201(18) 0.0294(4) Uani 1 1 d . . .
H17A H 0.1407 0.2456 0.4287 0.044 Uiso 1 1 calc R . .
H17B H 0.0495 0.2548 0.5235 0.044 Uiso 1 1 calc R . .
H17C H 0.0743 0.1846 0.4767 0.044 Uiso 1 1 calc R . .
C15 C 0.3760(2) 0.39624(9) 0.75057(19) 0.0356(5) Uani 1 1 d . . .
H15 H 0.3554 0.4303 0.7991 0.043 Uiso 1 1 calc R . .
C14 C 0.4830(2) 0.40403(9) 0.6936(2) 0.0359(5) Uani 1 1 d . . .
H14 H 0.5336 0.4436 0.7043 0.043 Uiso 1 1 calc R . .
C19 C 0.5704(2) 0.23108(9) 0.48461(18) 0.0269(4) Uani 1 1 d . . .
H19A H 0.5724 0.2691 0.4310 0.032 Uiso 1 1 calc R . .
H19B H 0.5474 0.1935 0.4251 0.032 Uiso 1 1 calc R . .
C18 C 0.2304(2) 0.18470(10) 0.73726(18) 0.0316(5) Uani 1 1 d . . .
H18A H 0.2049 0.1401 0.7111 0.047 Uiso 1 1 calc R . .
H18B H 0.1484 0.2055 0.7529 0.047 Uiso 1 1 calc R . .
H18C H 0.3173 0.1859 0.8182 0.047 Uiso 1 1 calc R . .
C22 C 0.9320(2) 0.07795(9) 0.7743(2) 0.0365(5) Uani 1 1 d . . .
H22A H 0.9644 0.0615 0.7049 0.055 Uiso 1 1 calc R . .
H22B H 0.8533 0.0508 0.7809 0.055 Uiso 1 1 calc R . .
H22C H 1.0145 0.0777 0.8587 0.055 Uiso 1 1 calc R . .
C20 C 0.7269(2) 0.22163(9) 0.5911(2) 0.0298(4) Uani 1 1 d . . .
H20A H 0.7995 0.2427 0.5603 0.036 Uiso 1 1 calc R . .
H20B H 0.7311 0.2430 0.6736 0.036 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
O1 C5 1.3565(19) . ?
O1 C9 1.4893(19) . ?
O5 N2 1.2343(19) . ?
O3 C21 1.343(2) . ?
O3 C22 1.440(2) . ?
O4 N2 1.2302(19) . ?
C5 C6 1.404(2) . ?
C5 C4 1.395(2) . ?
O2 C21 1.207(2) . ?
C2 N2 1.456(2) . ?
C2 C3 1.387(2) . ?
C2 C1 1.390(2) . ?
N1 C9 1.436(2) . ?
N1 C12 1.402(2) . ?
N1 C19 1.452(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.459(2) . ?
C7 C8 1.328(2) . ?
C6 C1 1.389(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.496(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C9 C10 1.566(2) . ?
C11 C10 1.512(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.379(2) . ?
C10 C17 1.539(2) . ?
C10 C18 1.523(2) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C12 C13 1.386(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(3) . ?
C21 C20 1.500(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.534(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
C5 O1 C9 121.89(12) . . ?
C21 O3 C22 115.07(14) . . ?
O1 C5 C6 121.57(14) . . ?
O1 C5 C4 116.91(15) . . ?
C4 C5 C6 121.45(15) . . ?
C3 C2 N2 118.73(15) . . ?
C3 C2 C1 122.19(15) . . ?
C1 C2 N2 119.03(15) . . ?
C9 N1 C19 123.19(14) . . ?
C12 N1 C9 108.23(13) . . ?
C12 N1 C19 121.03(15) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.12(16) . . ?
C5 C6 C7 117.67(15) . . ?
C1 C6 C5 118.65(15) . . ?
C1 C6 C7 123.58(15) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 122.97(15) . . ?
C9 C8 H8 118.5 . . ?
O5 N2 C2 118.28(14) . . ?
O4 N2 O5 122.73(15) . . ?
O4 N2 C2 118.98(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.08(16) . . ?
C4 C3 H3 120.5 . . ?
O1 C9 C8 111.15(13) . . ?
O1 C9 C10 107.28(12) . . ?
N1 C9 O1 105.59(13) . . ?
N1 C9 C8 114.26(13) . . ?
N1 C9 C10 102.72(13) . . ?
C8 C9 C10 115.02(14) . . ?
C12 C11 C10 108.18(14) . . ?
C16 C11 C10 131.39(17) . . ?
C16 C11 C12 120.36(17) . . ?
C11 C10 C9 100.63(13) . . ?
C11 C10 C17 108.79(14) . . ?
C11 C10 C18 114.68(14) . . ?
C17 C10 C9 110.33(13) . . ?
C18 C10 C9 112.61(14) . . ?
C18 C10 C17 109.48(15) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 C2 119.18(15) . . ?
C6 C1 H1 120.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.44(16) . . ?
C3 C4 H4 120.3 . . ?
C11 C12 N1 109.77(15) . . ?
C13 C12 N1 129.08(17) . . ?
C13 C12 C11 121.14(16) . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C15 119.17(19) . . ?
C15 C16 H16 120.4 . . ?
O3 C21 C20 111.79(15) . . ?
O2 C21 O3 122.43(17) . . ?
O2 C21 C20 125.74(18) . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.36(19) . . ?
C14 C13 H13 121.3 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.05(18) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.92(19) . . ?
C15 C14 H14 119.0 . . ?
N1 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
N1 C19 C20 115.54(14) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C20 C19 113.45(16) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?

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
O1 C5 C6 C7 -0.6(2) . . . . ?
O1 C5 C6 C1 175.86(15) . . . . ?
O1 C5 C4 C3 -176.44(15) . . . . ?
O1 C9 C10 C11 80.88(14) . . . . ?
O1 C9 C10 C17 -164.35(13) . . . . ?
O1 C9 C10 C18 -41.69(18) . . . . ?
O3 C21 C20 C19 -157.91(15) . . . . ?
C5 O1 C9 N1 -147.02(14) . . . . ?
C5 O1 C9 C8 -22.6(2) . . . . ?
C5 O1 C9 C10 103.95(16) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
O2 C21 C20 C19 24.2(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
N1 C9 C10 C11 -30.15(15) . . . . ?
N1 C9 C10 C17 84.63(16) . . . . ?
N1 C9 C10 C18 -152.72(15) . . . . ?
N1 C12 C13 C14 178.54(17) . . . . ?
N1 C19 C20 C21 93.71(19) . . . . ?
C7 C6 C1 C2 176.69(16) . . . . ?
C7 C8 C9 O1 17.1(2) . . . . ?
C7 C8 C9 N1 136.47(18) . . . . ?
C7 C8 C9 C10 -105.1(2) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C6 C7 C8 C9 -4.4(3) . . . . ?
C8 C7 C6 C5 -5.0(3) . . . . ?
C8 C7 C6 C1 178.74(17) . . . . ?
C8 C9 C10 C11 -154.91(13) . . . . ?
C8 C9 C10 C17 -40.14(19) . . . . ?
C8 C9 C10 C18 82.52(18) . . . . ?
N2 C2 C3 C4 176.60(16) . . . . ?
N2 C2 C1 C6 -177.04(15) . . . . ?
C3 C2 N2 O5 0.1(2) . . . . ?
C3 C2 N2 O4 -178.58(16) . . . . ?
C3 C2 C1 C6 0.5(3) . . . . ?
C9 O1 C5 C6 15.5(2) . . . . ?
C9 O1 C5 C4 -167.54(14) . . . . ?
C9 N1 C12 C11 -19.88(18) . . . . ?
C9 N1 C12 C13 161.14(17) . . . . ?
C9 N1 C19 C20 -76.7(2) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C11 C16 C15 C14 0.3(3) . . . . ?
C10 C11 C12 N1 -1.36(19) . . . . ?
C10 C11 C12 C13 177.71(15) . . . . ?
C10 C11 C16 C15 -176.95(17) . . . . ?
C1 C2 N2 O5 177.70(16) . . . . ?
C1 C2 N2 O4 -0.9(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C4 C5 C6 C7 -177.45(16) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C12 N1 C9 O1 -80.90(15) . . . . ?
C12 N1 C9 C8 156.64(15) . . . . ?
C12 N1 C9 C10 31.38(16) . . . . ?
C12 N1 C19 C20 69.3(2) . . . . ?
C12 C11 C10 C9 19.56(16) . . . . ?
C12 C11 C10 C17 -96.37(17) . . . . ?
C12 C11 C10 C18 140.68(16) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C16 C11 C10 C9 -163.54(18) . . . . ?
C16 C11 C10 C17 80.5(2) . . . . ?
C16 C11 C10 C18 -42.4(3) . . . . ?
C16 C11 C12 N1 -178.67(15) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C19 N1 C9 O1 68.86(18) . . . . ?
C19 N1 C9 C8 -53.6(2) . . . . ?
C19 N1 C9 C10 -178.86(15) . . . . ?
C19 N1 C12 C11 -170.42(14) . . . . ?
C19 N1 C12 C13 10.6(3) . . . . ?
C22 O3 C21 O2 2.0(3) . . . . ?
C22 O3 C21 C20 -176.01(15) . . . . ?

