# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5'
_database_code_depnum_ccdc_archive 'CCDC 2014221'
loop_
_audit_author_name
_audit_author_address
'Taka-aki Okamura'
;Osaka University
Japan
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-05-05
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        MePhImCH(CHCH2)PhIm
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H14 N2 O4'
_chemical_formula_sum            'C20 H14 N2 O4'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      200
_chemical_formula_weight         346.33

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad

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

_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.
;

_cell_length_a                   7.6121(6)
_cell_length_b                   27.2894(18)
_cell_length_c                   8.5005(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.255(8)
_cell_angle_gamma                90
_cell_volume                     1686.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    7891
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   
;
rotating anode X-ray generator
;
_diffrn_source_type              
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12767
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.159
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             5521
_reflns_number_gt                3596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.859
_reflns_Friedel_fraction_full    0.859

_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       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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)+(0.0419P)²+0.1140P] 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_abs_structure_details 
;
 Flack x determined using 1136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_number_reflns         5521
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.2554(6) 0.69100(15) 0.4927(5) 0.0467(11) Uani 1 1 d . . . . .
O2 O 0.7922(7) 0.61897(19) 0.7933(6) 0.0701(15) Uani 1 1 d . . . . .
O3 O 0.6089(7) 0.93062(18) 0.8361(5) 0.0616(14) Uani 1 1 d . . . . .
O4 O 0.5373(7) 0.79390(19) 1.1192(5) 0.0645(14) Uani 1 1 d . . . . .
O5 O 1.2367(7) 1.0138(2) 0.7718(6) 0.0779(16) Uani 1 1 d . . . . .
O6 O 0.6739(6) 0.95886(16) 0.4633(5) 0.0508(11) Uani 1 1 d . . . . .
O7 O 1.1544(7) 0.71694(19) 0.8723(6) 0.0674(14) Uani 1 1 d . . . . .
O8 O 1.0208(6) 0.85552(19) 1.1155(5) 0.0569(13) Uani 1 1 d . . . . .
N1 N 0.5491(7) 0.66381(17) 0.6278(6) 0.0373(12) Uani 1 1 d . . . . .
N2 N 0.5594(7) 0.8693(2) 1.0043(6) 0.0454(14) Uani 1 1 d . . . . .
N3 N 0.9773(7) 0.97830(18) 0.5972(5) 0.0378(12) Uani 1 1 d . . . . .
N4 N 1.0872(7) 0.7795(2) 1.0286(6) 0.0436(13) Uani 1 1 d . . . . .
C1 C 0.3571(9) 0.6618(2) 0.5828(7) 0.0356(15) Uani 1 1 d . . . . .
C2 C 0.6279(10) 0.6254(2) 0.7347(8) 0.0465(17) Uani 1 1 d . . . . .
C3 C 0.4715(8) 0.5965(2) 0.7588(7) 0.0374(15) Uani 1 1 d . . . . .
C4 C 0.4731(10) 0.5552(3) 0.8540(8) 0.0485(17) Uani 1 1 d . . . . .
H4 H 0.585041 0.540574 0.917020 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3035(11) 0.5363(2) 0.8532(8) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.298429 0.507640 0.915257 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1427(10) 0.5585(3) 0.7637(9) 0.0548(19) Uani 1 1 d . . . . .
H6 H 0.028274 0.545329 0.766659 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1444(9) 0.5997(2) 0.6693(8) 0.0486(17) Uani 1 1 d . . . . .
H7 H 0.032815 0.614630 0.606614 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3113(9) 0.6185(2) 0.6684(7) 0.0386(15) Uani 1 1 d . . . . .
C9 C 0.6584(8) 0.7007(2) 0.5749(7) 0.0416(15) Uani 1 1 d . . . . .
H9 H 0.790415 0.692311 0.629141 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5912(9) 0.8880(3) 0.8636(8) 0.0451(16) Uani 1 1 d . . . . .
C11 C 0.5604(8) 0.8189(3) 1.0089(7) 0.0431(17) Uani 1 1 d . . . . .
C12 C 0.5907(8) 0.8027(2) 0.8517(7) 0.0352(15) Uani 1 1 d . . . . .
C13 C 0.6033(8) 0.7565(2) 0.7934(7) 0.0367(15) Uani 1 1 d . . . . .
H13 H 0.596324 0.728468 0.857638 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6268(8) 0.7515(2) 0.6375(7) 0.0376(15) Uani 1 1 d . . . . .
C15 C 0.6358(8) 0.7934(2) 0.5450(7) 0.0411(16) Uani 1 1 d . . . . .
H15 H 0.648907 0.789735 0.437858 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6260(8) 0.8402(2) 0.6068(7) 0.0388(15) Uani 1 1 d . . . . .
H16 H 0.634706 0.868572 0.544525 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6033(8) 0.8441(2) 0.7616(7) 0.0359(14) Uani 1 1 d . . . . .
C18 C 0.5362(11) 0.9004(3) 1.1365(8) 0.075(2) Uani 1 1 d . . . . .
H18A H 0.657239 0.909185 1.210947 0.090 Uiso 1 1 calc R U . . .
H18B H 0.465886 0.882711 1.198075 0.090 Uiso 1 1 calc R U . . .
H18C H 0.469902 0.930312 1.089241 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6291(9) 0.6984(2) 0.3920(7) 0.0452(16) Uani 1 1 d . . . . .
H19 H 0.509575 0.704751 0.319884 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7620(10) 0.6880(2) 0.3278(8) 0.0575(19) Uani 1 1 d . . . . .
H20A H 0.882533 0.681516 0.397612 0.069 Uiso 1 1 calc R U . . .
H20B H 0.737434 0.686930 0.211523 0.069 Uiso 1 1 calc R U . . .
C21 C 1.0721(9) 1.0127(3) 0.7112(7) 0.0463(17) Uani 1 1 d . . . . .
C22 C 0.7862(9) 0.9848(2) 0.5578(7) 0.0407(16) Uani 1 1 d . . . . .
C23 C 0.7610(9) 1.0282(2) 0.6528(7) 0.0351(14) Uani 1 1 d . . . . .
C24 C 0.6005(9) 1.0500(3) 0.6618(8) 0.0486(17) Uani 1 1 d . . . . .
H24 H 0.483148 1.037595 0.601698 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6182(11) 1.0907(3) 0.7620(9) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.510926 1.107080 0.769598 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7897(12) 1.1079(3) 0.8516(9) 0.063(2) Uani 1 1 d . . . . .
H26 H 0.797456 1.135842 0.919825 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9502(10) 1.0854(3) 0.8445(8) 0.0557(19) Uani 1 1 d . . . . .
H27 H 1.068120 1.097097 0.906043 0.067 Uiso 1 1 calc R U . . .
C28 C 0.9289(9) 1.0447(2) 0.7422(7) 0.0410(16) Uani 1 1 d . . . . .
C29 C 1.0512(9) 0.9382(2) 0.5184(7) 0.0451(16) Uani 1 1 d . . . . .
H29 H 0.954983 0.930894 0.412096 0.054 Uiso 1 1 calc R U . . .
C30 C 1.1243(9) 0.7599(3) 0.8896(8) 0.0458(17) Uani 1 1 d . . . . .
C31 C 1.0581(8) 0.8298(2) 1.0151(7) 0.0410(16) Uani 1 1 d . . . . .
C32 C 1.0774(8) 0.8437(2) 0.8507(7) 0.0354(14) Uani 1 1 d . . . . .
C33 C 1.0587(8) 0.8885(2) 0.7752(7) 0.0385(15) Uani 1 1 d . . . . .
H33 H 1.032459 0.916956 0.828558 0.046 Uiso 1 1 calc R U . . .
C34 C 1.0791(8) 0.8911(2) 0.6182(6) 0.0346(14) Uani 1 1 d . . . . .
C35 C 1.1133(8) 0.8484(2) 0.5438(7) 0.0402(16) Uani 1 1 d . . . . .
H35 H 1.124644 0.850318 0.435678 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1317(9) 0.8031(2) 0.6197(8) 0.0445(17) Uani 1 1 d . . . . .
H36 H 1.155127 0.774292 0.566316 0.053 Uiso 1 1 calc R U . . .
C37 C 1.1145(8) 0.8016(2) 0.7761(7) 0.0354(15) Uani 1 1 d . . . . .
C38 C 1.0885(11) 0.7524(3) 1.1758(8) 0.073(2) Uani 1 1 d . . . . .
H38A H 1.077779 0.717233 1.150841 0.088 Uiso 1 1 calc R U . . .
H38B H 0.984601 0.762864 1.213466 0.088 Uiso 1 1 calc R U . . .
H38C H 1.203915 0.758688 1.262424 0.088 Uiso 1 1 calc R U . . .
C39 C 1.2160(9) 0.9529(2) 0.4755(8) 0.0523(18) Uani 1 1 d . . . . .
H39 H 1.326715 0.957391 0.562542 0.063 Uiso 1 1 calc R U . . .
C40 C 1.2204(9) 0.9603(2) 0.3225(8) 0.0506(18) Uani 1 1 d . . . . .
H40A H 1.112036 0.956094 0.232829 0.061 Uiso 1 1 calc R U . . .
H40B H 1.332016 0.969843 0.302689 0.061 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 C1 1.211(7) . ?
O2 C2 1.214(7) . ?
O3 C10 1.203(8) . ?
O4 C11 1.215(7) . ?
O5 C21 1.206(7) . ?
O6 C22 1.211(7) . ?
O7 C30 1.211(8) . ?
O8 C31 1.202(7) . ?
N1 C1 1.398(7) . ?
N1 C2 1.401(8) . ?
N1 C9 1.459(7) . ?
N2 C11 1.375(8) . ?
N2 C10 1.386(8) . ?
N2 C18 1.461(8) . ?
N3 C21 1.388(8) . ?
N3 C22 1.404(7) . ?
N3 C29 1.479(7) . ?
N4 C31 1.390(8) . ?
N4 C30 1.400(8) . ?
N4 C38 1.451(7) . ?
C1 C8 1.483(8) . ?
C2 C3 1.492(9) . ?
C3 C8 1.373(8) . ?
C3 C4 1.384(9) . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C9 C19 1.505(7) . ?
C9 C14 1.529(8) . ?
C9 H9 1.0000 . ?
C10 C17 1.495(9) . ?
C11 C12 1.489(8) . ?
C12 C13 1.370(8) . ?
C12 C17 1.384(8) . ?
C13 C14 1.395(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(8) . ?
C15 C16 1.393(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.315(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 C28 1.480(9) . ?
C22 C23 1.479(9) . ?
C23 C28 1.356(8) . ?
C23 C24 1.382(9) . ?
C24 C25 1.381(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(9) . ?
C27 H27 0.9500 . ?
C29 C39 1.463(8) . ?
C29 C34 1.518(8) . ?
C29 H29 1.0000 . ?
C30 C37 1.480(9) . ?
C31 C32 1.498(8) . ?
C32 C33 1.367(9) . ?
C32 C37 1.383(8) . ?
C33 C34 1.391(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(8) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(8) . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.326(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?

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
C1 N1 C2 111.1(5) . . ?
C1 N1 C9 126.0(5) . . ?
C2 N1 C9 122.9(5) . . ?
C11 N2 C10 113.0(5) . . ?
C11 N2 C18 124.1(6) . . ?
C10 N2 C18 122.8(6) . . ?
C21 N3 C22 111.7(5) . . ?
C21 N3 C29 128.9(5) . . ?
C22 N3 C29 119.4(5) . . ?
C31 N4 C30 112.0(5) . . ?
C31 N4 C38 122.3(5) . . ?
C30 N4 C38 125.6(6) . . ?
O1 C1 N1 124.6(6) . . ?
O1 C1 C8 129.4(6) . . ?
N1 C1 C8 106.0(5) . . ?
O2 C2 N1 124.4(6) . . ?
O2 C2 C3 129.4(6) . . ?
N1 C2 C3 106.2(5) . . ?
C8 C3 C4 122.4(6) . . ?
C8 C3 C2 107.7(6) . . ?
C4 C3 C2 129.9(6) . . ?
C3 C4 C5 116.9(7) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C3 120.2(6) . . ?
C7 C8 C1 130.8(6) . . ?
C3 C8 C1 108.9(5) . . ?
N1 C9 C19 111.5(5) . . ?
N1 C9 C14 110.8(4) . . ?
C19 C9 C14 114.0(5) . . ?
N1 C9 H9 106.7 . . ?
C19 C9 H9 106.7 . . ?
C14 C9 H9 106.7 . . ?
O3 C10 N2 125.6(6) . . ?
O3 C10 C17 129.2(6) . . ?
N2 C10 C17 105.3(6) . . ?
O4 C11 N2 125.7(6) . . ?
O4 C11 C12 128.5(7) . . ?
N2 C11 C12 105.8(5) . . ?
C13 C12 C17 121.9(5) . . ?
C13 C12 C11 130.1(6) . . ?
C17 C12 C11 108.0(5) . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 C9 119.8(5) . . ?
C15 C14 C9 120.3(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C12 120.9(6) . . ?
C16 C17 C10 131.3(6) . . ?
C12 C17 C10 107.8(5) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C9 122.8(6) . . ?
C20 C19 H19 118.6 . . ?
C9 C19 H19 118.6 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
O5 C21 N3 125.1(6) . . ?
O5 C21 C28 129.5(6) . . ?
N3 C21 C28 105.4(6) . . ?
O6 C22 N3 124.2(6) . . ?
O6 C22 C23 130.5(6) . . ?
N3 C22 C23 105.3(5) . . ?
C28 C23 C24 121.9(6) . . ?
C28 C23 C22 108.6(6) . . ?
C24 C23 C22 129.4(6) . . ?
C25 C24 C23 117.0(7) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 116.1(7) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C23 C28 C27 122.1(6) . . ?
C23 C28 C21 109.0(6) . . ?
C27 C28 C21 128.9(7) . . ?
C39 C29 N3 112.3(5) . . ?
C39 C29 C34 112.5(5) . . ?
N3 C29 C34 112.5(4) . . ?
C39 C29 H29 106.3 . . ?
N3 C29 H29 106.3 . . ?
C34 C29 H29 106.3 . . ?
O7 C30 N4 124.4(6) . . ?
O7 C30 C37 129.8(6) . . ?
N4 C30 C37 105.8(6) . . ?
O8 C31 N4 125.7(6) . . ?
O8 C31 C32 128.5(6) . . ?
N4 C31 C32 105.7(5) . . ?
C33 C32 C37 122.4(5) . . ?
C33 C32 C31 129.8(6) . . ?
C37 C32 C31 107.8(6) . . ?
C32 C33 C34 118.1(6) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 C29 118.1(4) . . ?
C33 C34 C29 122.9(5) . . ?
C36 C35 C34 123.1(5) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C37 C36 C35 116.9(6) . . ?
C37 C36 H36 121.6 . . ?
C35 C36 H36 121.6 . . ?
C36 C37 C32 120.7(6) . . ?
C36 C37 C30 130.7(6) . . ?
C32 C37 C30 108.6(5) . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C29 124.0(6) . . ?
C40 C39 H39 118.0 . . ?
C29 C39 H39 118.0 . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 H40B 120.0 . . ?
H40A C40 H40B 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
C2 N1 C1 O1 179.3(6) . . . . ?
C9 N1 C1 O1 0.0(9) . . . . ?
C2 N1 C1 C8 -0.1(6) . . . . ?
C9 N1 C1 C8 -179.3(5) . . . . ?
C1 N1 C2 O2 -179.2(6) . . . . ?
C9 N1 C2 O2 0.0(10) . . . . ?
C1 N1 C2 C3 0.3(6) . . . . ?
C9 N1 C2 C3 179.5(5) . . . . ?
O2 C2 C3 C8 179.1(7) . . . . ?
N1 C2 C3 C8 -0.4(7) . . . . ?
O2 C2 C3 C4 0.3(12) . . . . ?
N1 C2 C3 C4 -179.2(6) . . . . ?
C8 C3 C4 C5 0.8(9) . . . . ?
C2 C3 C4 C5 179.5(7) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C5 C6 C7 C8 -0.8(10) . . . . ?
C6 C7 C8 C3 0.4(9) . . . . ?
C6 C7 C8 C1 -179.2(6) . . . . ?
C4 C3 C8 C7 -0.4(9) . . . . ?
C2 C3 C8 C7 -179.3(6) . . . . ?
C4 C3 C8 C1 179.2(5) . . . . ?
C2 C3 C8 C1 0.3(7) . . . . ?
O1 C1 C8 C7 0.1(11) . . . . ?
N1 C1 C8 C7 179.4(6) . . . . ?
O1 C1 C8 C3 -179.5(6) . . . . ?
N1 C1 C8 C3 -0.2(6) . . . . ?
C1 N1 C9 C19 -64.7(7) . . . . ?
C2 N1 C9 C19 116.1(6) . . . . ?
C1 N1 C9 C14 63.4(7) . . . . ?
C2 N1 C9 C14 -115.8(6) . . . . ?
C11 N2 C10 O3 -174.9(7) . . . . ?
C18 N2 C10 O3 2.4(11) . . . . ?
C11 N2 C10 C17 3.6(7) . . . . ?
C18 N2 C10 C17 -179.2(6) . . . . ?
C10 N2 C11 O4 179.4(6) . . . . ?
C18 N2 C11 O4 2.3(11) . . . . ?
C10 N2 C11 C12 -1.8(7) . . . . ?
C18 N2 C11 C12 -179.0(6) . . . . ?
O4 C11 C12 C13 -1.3(11) . . . . ?
N2 C11 C12 C13 -180.0(6) . . . . ?
O4 C11 C12 C17 177.8(6) . . . . ?
N2 C11 C12 C17 -0.9(7) . . . . ?
C17 C12 C13 C14 -1.0(9) . . . . ?
C11 C12 C13 C14 178.0(6) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C12 C13 C14 C9 174.6(5) . . . . ?
N1 C9 C14 C13 37.2(8) . . . . ?
C19 C9 C14 C13 163.9(5) . . . . ?
N1 C9 C14 C15 -148.0(5) . . . . ?
C19 C9 C14 C15 -21.2(8) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C9 C14 C15 C16 -173.4(5) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C15 C16 C17 C12 0.0(9) . . . . ?
C15 C16 C17 C10 178.7(6) . . . . ?
C13 C12 C17 C16 1.1(9) . . . . ?
C11 C12 C17 C16 -178.0(5) . . . . ?
C13 C12 C17 C10 -177.8(6) . . . . ?
C11 C12 C17 C10 3.0(6) . . . . ?
O3 C10 C17 C16 -4.5(12) . . . . ?
N2 C10 C17 C16 177.1(6) . . . . ?
O3 C10 C17 C12 174.4(7) . . . . ?
N2 C10 C17 C12 -4.0(6) . . . . ?
N1 C9 C19 C20 -117.4(7) . . . . ?
C14 C9 C19 C20 116.3(7) . . . . ?
C22 N3 C21 O5 176.1(6) . . . . ?
C29 N3 C21 O5 -3.6(10) . . . . ?
C22 N3 C21 C28 -2.1(6) . . . . ?
C29 N3 C21 C28 178.1(5) . . . . ?
C21 N3 C22 O6 -178.7(6) . . . . ?
C29 N3 C22 O6 1.1(8) . . . . ?
C21 N3 C22 C23 1.9(6) . . . . ?
C29 N3 C22 C23 -178.4(4) . . . . ?
O6 C22 C23 C28 179.8(6) . . . . ?
N3 C22 C23 C28 -0.8(6) . . . . ?
O6 C22 C23 C24 1.9(10) . . . . ?
N3 C22 C23 C24 -178.7(6) . . . . ?
C28 C23 C24 C25 2.2(9) . . . . ?
C22 C23 C24 C25 179.8(6) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C24 C25 C26 C27 0.2(11) . . . . ?
C25 C26 C27 C28 0.1(10) . . . . ?
C24 C23 C28 C27 -1.9(9) . . . . ?
C22 C23 C28 C27 180.0(6) . . . . ?
C24 C23 C28 C21 177.6(5) . . . . ?
C22 C23 C28 C21 -0.5(7) . . . . ?
C26 C27 C28 C23 0.7(10) . . . . ?
C26 C27 C28 C21 -178.7(6) . . . . ?
O5 C21 C28 C23 -176.6(7) . . . . ?
N3 C21 C28 C23 1.6(7) . . . . ?
O5 C21 C28 C27 2.9(12) . . . . ?
N3 C21 C28 C27 -178.9(6) . . . . ?
C21 N3 C29 C39 -39.5(8) . . . . ?
C22 N3 C29 C39 140.8(5) . . . . ?
C21 N3 C29 C34 88.7(7) . . . . ?
C22 N3 C29 C34 -91.1(6) . . . . ?
C31 N4 C30 O7 180.0(6) . . . . ?
C38 N4 C30 O7 3.4(11) . . . . ?
C31 N4 C30 C37 -1.1(7) . . . . ?
C38 N4 C30 C37 -177.6(6) . . . . ?
C30 N4 C31 O8 178.7(6) . . . . ?
C38 N4 C31 O8 -4.6(10) . . . . ?
C30 N4 C31 C32 0.3(7) . . . . ?
C38 N4 C31 C32 177.0(6) . . . . ?
O8 C31 C32 C33 0.3(11) . . . . ?
N4 C31 C32 C33 178.6(6) . . . . ?
O8 C31 C32 C37 -177.7(6) . . . . ?
N4 C31 C32 C37 0.6(6) . . . . ?
C37 C32 C33 C34 -0.4(9) . . . . ?
C31 C32 C33 C34 -178.2(6) . . . . ?
C32 C33 C34 C35 1.4(8) . . . . ?
C32 C33 C34 C29 176.6(5) . . . . ?
C39 C29 C34 C35 -64.3(7) . . . . ?
N3 C29 C34 C35 167.7(5) . . . . ?
C39 C29 C34 C33 120.5(6) . . . . ?
N3 C29 C34 C33 -7.5(8) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C29 C34 C35 C36 -176.7(6) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C35 C36 C37 C32 1.1(9) . . . . ?
C35 C36 C37 C30 179.3(6) . . . . ?
C33 C32 C37 C36 -0.9(9) . . . . ?
C31 C32 C37 C36 177.3(6) . . . . ?
C33 C32 C37 C30 -179.5(6) . . . . ?
C31 C32 C37 C30 -1.2(6) . . . . ?
O7 C30 C37 C36 1.9(12) . . . . ?
N4 C30 C37 C36 -176.9(6) . . . . ?
O7 C30 C37 C32 -179.7(7) . . . . ?
N4 C30 C37 C32 1.4(7) . . . . ?
N3 C29 C39 C40 -108.4(7) . . . . ?
C34 C29 C39 C40 123.5(7) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.038


