# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_dan9367
_database_code_depnum_ccdc_archive 'CCDC 1884535'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2018-12-12 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H30 N4 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         482.53

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8653(2)
_cell_length_b                   10.1875(3)
_cell_length_c                   15.2306(4)
_cell_angle_alpha                77.871(2)
_cell_angle_beta                 89.802(2)
_cell_angle_gamma                87.620(2)
_cell_volume                     1192.10(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6161
_cell_measurement_theta_min      2.9677
_cell_measurement_theta_max      68.4042
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.086
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512

_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            17592
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         68.40
_diffrn_reflns_theta_full        68.40
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_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.
;

_reflns_number_total             4377
_reflns_number_gt                3049
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1177
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_number_reflns         4377
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.3632P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 1.1084(2) 2.26599(19) 0.95849(13) 0.0258(4) Uani d . . . 1 . .
N N2 0.5564(2) 1.7944(2) 0.81554(13) 0.0286(4) Uani d . . . 1 . .
N N3 0.4246(2) 1.44034(19) 0.73695(13) 0.0270(4) Uani d . . . 1 . .
N N4 0.4253(2) 1.44186(19) 0.65385(13) 0.0259(4) Uani d . . . 1 . .
O O1 1.25449(18) 2.22134(17) 0.94414(11) 0.0313(4) Uani d . . . 1 . .
O O2 1.09359(19) 2.36765(17) 0.99309(12) 0.0339(4) Uani d . . . 1 . .
O O3 0.7697(2) 2.36308(18) 0.98848(14) 0.0386(5) Uani d . . . 1 . .
H H01 0.869(4) 2.392(3) 1.000(2) 0.065(10) Uiso d . . . 1 . .
O O4 0.53334(19) 2.02082(16) 0.87728(12) 0.0301(4) Uani d . . . 1 . .
H H02 0.552(4) 1.939(3) 0.853(2) 0.068(10) Uiso d . . . 1 . .
O O5 1.13239(18) 2.02979(16) 0.88216(11) 0.0273(4) Uani d . . . 1 . .
H H03 1.220(4) 2.077(3) 0.903(2) 0.060(10) Uiso d . . . 1 . .
O O6 0.2255(2) 0.97123(16) 0.56218(11) 0.0313(4) Uani d . . . 1 . .
C C1 0.9643(3) 2.2029(2) 0.93690(15) 0.0231(5) Uani d . . . 1 . .
C C2 0.7973(3) 2.2541(2) 0.95292(16) 0.0281(5) Uani d . . . 1 . .
C C3 0.6579(3) 2.1909(2) 0.93116(17) 0.0300(5) Uani d . . . 1 . .
H H3 0.5471 2.2257 0.9409 0.036 Uiso calc U . R 1 . .
C C4 0.6759(3) 2.0770(2) 0.89515(15) 0.0244(5) Uani d . . . 1 . .
C C5 0.8376(3) 2.0251(2) 0.87849(15) 0.0241(5) Uani d . . . 1 . .
H H5 0.8486 1.9476 0.8531 0.029 Uiso calc U . R 1 . .
C C6 0.9811(3) 2.0863(2) 0.89897(14) 0.0221(5) Uani d . . . 1 . .
C C11 0.5207(3) 1.7967(2) 0.72919(16) 0.0313(5) Uani d . . . 1 . .
H H11 0.5249 1.8801 0.6874 0.038 Uiso calc U . R 1 . .
C C12 0.4782(3) 1.6851(2) 0.69746(16) 0.0295(5) Uani d . . . 1 . .
H H12 0.4543 1.6914 0.6356 0.035 Uiso calc U . R 1 . .
C C13 0.4715(3) 1.5633(2) 0.75858(15) 0.0248(5) Uani d . . . 1 . .
C C14 0.5065(3) 1.5598(3) 0.84781(17) 0.0353(6) Uani d . . . 1 . .
H H14 0.5011 1.4781 0.8912 0.042 Uiso calc U . R 1 . .
C C15 0.5493(3) 1.6766(3) 0.87315(17) 0.0349(6) Uani d . . . 1 . .
H H15 0.575 1.6728 0.9346 0.042 Uiso calc U . R 1 . .
C C21 0.3749(3) 1.3202(2) 0.63279(15) 0.0250(5) Uani d . . . 1 . .
C C22 0.3709(3) 1.3147(2) 0.54250(16) 0.0277(5) Uani d . . . 1 . .
H H22 0.4023 1.3905 0.4985 0.033 Uiso calc U . R 1 . .
C C23 0.3212(3) 1.1995(2) 0.51567(16) 0.0280(5) Uani d . . . 1 . .
H H23 0.3188 1.1964 0.4538 0.034 Uiso calc U . R 1 . .
C C24 0.2753(3) 1.0892(2) 0.58024(16) 0.0265(5) Uani d . . . 1 . .
C C25 0.2781(3) 1.0941(2) 0.67161(16) 0.0284(5) Uani d . . . 1 . .
H H25 0.2458 1.0186 0.7155 0.034 Uiso calc U . R 1 . .
C C26 0.3274(3) 1.2079(2) 0.69765(15) 0.0264(5) Uani d . . . 1 . .
H H26 0.3295 1.2109 0.7596 0.032 Uiso calc U . R 1 . .
C C31 0.2255(3) 0.9560(2) 0.47021(15) 0.0290(5) Uani d . . . 1 . .
H H31A 0.3402 0.9707 0.4439 0.035 Uiso calc U . R 1 . .
H H31B 0.1436 1.0218 0.434 0.035 Uiso calc U . R 1 . .
C C32 0.1744(3) 0.8143(2) 0.47148(15) 0.0284(5) Uani d . . . 1 . .
H H32A 0.0621 0.8005 0.5008 0.034 Uiso calc U . R 1 . .
H H32B 0.258 0.7504 0.508 0.034 Uiso calc U . R 1 . .
C C33 0.1640(3) 0.7830(2) 0.37815(15) 0.0278(5) Uani d . . . 1 . .
H H33A 0.0787 0.845 0.3415 0.033 Uiso calc U . R 1 . .
H H33B 0.2757 0.7969 0.3482 0.033 Uiso calc U . R 1 . .
C C34 0.1145(3) 0.6385(2) 0.38416(16) 0.0298(5) Uani d . . . 1 . .
H H34A 0.0085 0.6237 0.4195 0.036 Uiso calc U . R 1 . .
H H34B 0.2048 0.5776 0.4174 0.036 Uiso calc U . R 1 . .
C C35 0.0866(3) 0.6001(2) 0.29407(16) 0.0292(5) Uani d . . . 1 . .
H H35A 0.1908 0.6172 0.2575 0.035 Uiso calc U . R 1 . .
H H35B -0.0074 0.6577 0.2616 0.035 Uiso calc U . R 1 . .
C C36 0.0437(3) 0.4525(2) 0.30451(17) 0.0321(5) Uani d . . . 1 . .
H H36A 0.1419 0.3955 0.333 0.039 Uiso calc U . R 1 . .
H H36B -0.0543 0.4342 0.3456 0.039 Uiso calc U . R 1 . .
C C37 0.0010(3) 0.4117(3) 0.21684(17) 0.0360(6) Uani d . . . 1 . .
H H37A 0.0965 0.4331 0.1745 0.043 Uiso calc U . R 1 . .
H H37B -0.1012 0.4645 0.1897 0.043 Uiso calc U . R 1 . .
C C38 -0.0321(3) 0.2625(3) 0.23060(19) 0.0422(7) Uani d . . . 1 . .
H H38A 0.0727 0.2098 0.2511 0.063 Uiso calc U . R 1 . .
H H38B -0.0693 0.2422 0.1737 0.063 Uiso calc U . R 1 . .
H H38C -0.1211 0.2395 0.2758 0.063 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 O1 . 1.254(2) ?
N1 O2 . 1.258(2) ?
N1 C1 . 1.399(3) ?
N2 C15 . 1.333(3) ?
N2 C11 . 1.341(3) ?
N3 N4 . 1.263(3) ?
N3 C13 . 1.424(3) ?
N4 C21 . 1.416(3) ?
O3 C2 . 1.343(3) ?
O3 H01 . 0.88(3) ?
O4 C4 . 1.334(3) ?
O4 H02 . 0.98(3) ?
O5 C6 . 1.348(2) ?
O5 H03 . 0.95(3) ?
O6 C24 . 1.361(3) ?
O6 C31 . 1.441(3) ?
C1 C6 . 1.427(3) ?
C1 C2 . 1.432(3) ?
C2 C3 . 1.370(3) ?
C3 C4 . 1.386(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.400(3) ?
C5 C6 . 1.379(3) ?
C5 H5 . 0.95 ?
C11 C12 . 1.379(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.380(3) ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C21 C22 . 1.388(3) ?
C21 C26 . 1.408(3) ?
C22 C23 . 1.392(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.388(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.403(3) ?
C25 C26 . 1.372(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.511(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.524(3) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C34 . 1.522(3) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.523(3) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.531(3) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C37 . 1.522(3) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 C38 . 1.524(3) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 N1 O2 . . 118.96(18) ?
O1 N1 C1 . . 120.39(18) ?
O2 N1 C1 . . 120.65(18) ?
C15 N2 C11 . . 117.2(2) ?
N4 N3 C13 . . 113.93(19) ?
N3 N4 C21 . . 113.56(19) ?
C2 O3 H01 . . 108.(2) ?
C4 O4 H02 . . 114.4(19) ?
C6 O5 H03 . . 108.5(18) ?
C24 O6 C31 . . 118.60(19) ?
N1 C1 C6 . . 120.63(18) ?
N1 C1 C2 . . 120.46(19) ?
C6 C1 C2 . . 118.91(19) ?
O3 C2 C3 . . 117.7(2) ?
O3 C2 C1 . . 122.9(2) ?
C3 C2 C1 . . 119.5(2) ?
C2 C3 C4 . . 121.1(2) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
O4 C4 C3 . . 116.99(19) ?
O4 C4 C5 . . 122.4(2) ?
C3 C4 C5 . . 120.6(2) ?
C6 C5 C4 . . 120.0(2) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
O5 C6 C5 . . 116.73(19) ?
O5 C6 C1 . . 123.41(19) ?
C5 C6 C1 . . 119.86(19) ?
N2 C11 C12 . . 123.8(2) ?
N2 C11 H11 . . 118.1 ?
C12 C11 H11 . . 118.1 ?
C11 C12 C13 . . 118.1(2) ?
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
C14 C13 C12 . . 118.7(2) ?
C14 C13 N3 . . 116.4(2) ?
C12 C13 N3 . . 124.8(2) ?
C13 C14 C15 . . 119.1(2) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
N2 C15 C14 . . 123.1(2) ?
N2 C15 H15 . . 118.4 ?
C14 C15 H15 . . 118.4 ?
C22 C21 C26 . . 119.4(2) ?
C22 C21 N4 . . 116.9(2) ?
C26 C21 N4 . . 123.7(2) ?
C21 C22 C23 . . 120.7(2) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C24 C23 C22 . . 119.4(2) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
O6 C24 C23 . . 124.6(2) ?
O6 C24 C25 . . 115.1(2) ?
C23 C24 C25 . . 120.3(2) ?
C26 C25 C24 . . 120.1(2) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C21 . . 120.1(2) ?
C25 C26 H26 . . 119.9 ?
C21 C26 H26 . . 119.9 ?
O6 C31 C32 . . 106.71(19) ?
O6 C31 H31A . . 110.4 ?
C32 C31 H31A . . 110.4 ?
O6 C31 H31B . . 110.4 ?
C32 C31 H31B . . 110.4 ?
H31A C31 H31B . . 108.6 ?
C31 C32 C33 . . 113.2(2) ?
C31 C32 H32A . . 108.9 ?
C33 C32 H32A . . 108.9 ?
C31 C32 H32B . . 108.9 ?
C33 C32 H32B . . 108.9 ?
H32A C32 H32B . . 107.7 ?
C34 C33 C32 . . 110.61(19) ?
C34 C33 H33A . . 109.5 ?
C32 C33 H33A . . 109.5 ?
C34 C33 H33B . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C33 C34 C35 . . 114.8(2) ?
C33 C34 H34A . . 108.6 ?
C35 C34 H34A . . 108.6 ?
C33 C34 H34B . . 108.6 ?
C35 C34 H34B . . 108.6 ?
H34A C34 H34B . . 107.5 ?
C34 C35 C36 . . 112.3(2) ?
C34 C35 H35A . . 109.1 ?
C36 C35 H35A . . 109.1 ?
C34 C35 H35B . . 109.1 ?
C36 C35 H35B . . 109.1 ?
H35A C35 H35B . . 107.9 ?
C37 C36 C35 . . 114.4(2) ?
C37 C36 H36A . . 108.7 ?
C35 C36 H36A . . 108.7 ?
C37 C36 H36B . . 108.7 ?
C35 C36 H36B . . 108.7 ?
H36A C36 H36B . . 107.6 ?
C36 C37 C38 . . 112.1(2) ?
C36 C37 H37A . . 109.2 ?
C38 C37 H37A . . 109.2 ?
C36 C37 H37B . . 109.2 ?
C38 C37 H37B . . 109.2 ?
H37A C37 H37B . . 107.9 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 N3 N4 C21 . . . . -178.68(17) ?
O1 N1 C1 C6 . . . . 0.5(3) ?
O2 N1 C1 C6 . . . . -179.0(2) ?
O1 N1 C1 C2 . . . . -179.8(2) ?
O2 N1 C1 C2 . . . . 0.7(3) ?
N1 C1 C2 O3 . . . . 0.2(4) ?
C6 C1 C2 O3 . . . . 179.9(2) ?
N1 C1 C2 C3 . . . . 179.9(2) ?
C6 C1 C2 C3 . . . . -0.4(3) ?
O3 C2 C3 C4 . . . . -179.3(2) ?
C1 C2 C3 C4 . . . . 1.0(4) ?
C2 C3 C4 O4 . . . . 179.0(2) ?
C2 C3 C4 C5 . . . . -1.2(4) ?
O4 C4 C5 C6 . . . . -179.4(2) ?
C3 C4 C5 C6 . . . . 0.8(3) ?
C4 C5 C6 O5 . . . . 179.2(2) ?
C4 C5 C6 C1 . . . . -0.2(3) ?
N1 C1 C6 O5 . . . . 0.4(3) ?
C2 C1 C6 O5 . . . . -179.4(2) ?
N1 C1 C6 C5 . . . . 179.7(2) ?
C2 C1 C6 C5 . . . . 0.0(3) ?
C15 N2 C11 C12 . . . . -0.2(3) ?
N2 C11 C12 C13 . . . . 0.2(3) ?
C11 C12 C13 C14 . . . . 0.4(3) ?
C11 C12 C13 N3 . . . . 177.9(2) ?
N4 N3 C13 C14 . . . . -167.4(2) ?
N4 N3 C13 C12 . . . . 15.0(3) ?
C12 C13 C14 C15 . . . . -1.0(4) ?
N3 C13 C14 C15 . . . . -178.7(2) ?
C11 N2 C15 C14 . . . . -0.5(4) ?
C13 C14 C15 N2 . . . . 1.0(4) ?
N3 N4 C21 C22 . . . . 179.40(19) ?
N3 N4 C21 C26 . . . . 0.3(3) ?
C26 C21 C22 C23 . . . . -0.3(3) ?
N4 C21 C22 C23 . . . . -179.37(19) ?
C21 C22 C23 C24 . . . . 0.0(3) ?
C31 O6 C24 C23 . . . . 2.4(3) ?
C31 O6 C24 C25 . . . . -177.62(19) ?
C22 C23 C24 O6 . . . . -179.7(2) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
O6 C24 C25 C26 . . . . 179.6(2) ?
C23 C24 C25 C26 . . . . -0.4(3) ?
C24 C25 C26 C21 . . . . 0.2(3) ?
C22 C21 C26 C25 . . . . 0.2(3) ?
N4 C21 C26 C25 . . . . 179.2(2) ?
C24 O6 C31 C32 . . . . 177.00(18) ?
O6 C31 C32 C33 . . . . 178.58(18) ?
C31 C32 C33 C34 . . . . 179.23(19) ?
C32 C33 C34 C35 . . . . 175.30(19) ?
C33 C34 C35 C36 . . . . 177.84(18) ?
C34 C35 C36 C37 . . . . 175.42(19) ?
C35 C36 C37 C38 . . . . 177.21(19) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H01 O2 . 0.88(3) 1.78(3) 2.551(2) 145.(3) ?
O4 H02 N2 . 0.98(3) 1.69(3) 2.667(2) 172.(3) ?
O5 H03 O1 . 0.95(3) 1.74(3) 2.561(2) 142.(3) ?
C3 H3 O1 1_455 0.95 2.3 3.185(3) 153.9 ?

