# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_IsoNDI
_database_code_depnum_ccdc_archive 'CCDC 2075370'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-07 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         'C26 H14 N6 O6, 2(C5 H9 N O), 2(H2 O)'
_chemical_formula_sum            'C36 H36 N8 O10'
_chemical_formula_weight         740.73

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.8477(15)
_cell_length_b                   10.4635(11)
_cell_length_c                   26.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.960(2)
_cell_angle_gamma                90
_cell_volume                     3595.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10617
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10617
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4019
_reflns_number_gt                2780
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0717P)²+6.3648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4019
_refine_ls_number_parameters     251
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.83819(13) 0.07246(17) 0.63662(6) 0.0282(4) Uani 1 1 d . . . . .
O3 O 1.04417(13) -0.06881(17) 0.59269(6) 0.0308(4) Uani 1 1 d . . . . .
N3 N 0.95380(14) 0.16598(19) 0.58734(7) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.79135(16) 0.2337(2) 0.51777(8) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.76900(16) 0.1558(2) 0.55879(8) 0.0187(5) Uani 1 1 d . . . . .
O2 O 1.06953(12) 0.27805(19) 0.54414(7) 0.0354(5) Uani 1 1 d . . . . .
C7 C 0.98062(17) 0.2439(2) 0.54753(9) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.89298(16) 0.2798(2) 0.51130(8) 0.0197(5) Uani 1 1 d . . . . .
N2 N 1.03390(15) 0.1338(2) 0.62272(7) 0.0260(5) Uani 1 1 d . . . . .
H2 H 1.0602 0.1911 0.6441 0.031 Uiso 1 1 calc R U . . .
N1 N 1.29807(15) -0.0728(2) 0.74384(7) 0.0277(5) Uani 1 1 d . . . . .
C13 C 0.91164(17) 0.3577(2) 0.47163(8) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.9799 0.3900 0.4682 0.028 Uiso 1 1 calc R U . . .
C11 C 0.85331(17) 0.1262(2) 0.59774(8) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.66976(17) 0.1102(2) 0.56381(8) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.6563 0.0568 0.5913 0.027 Uiso 1 1 calc R U . . .
C17 C 1.41167(18) 0.0830(2) 0.62154(9) 0.0265(5) Uani 1 1 d . . . . .
C2 C 1.22115(18) -0.1101(2) 0.66131(9) 0.0251(5) Uani 1 1 d . . . . .
H2A H 1.2207 -0.1581 0.6312 0.030 Uiso 1 1 calc R U . . .
C1 C 1.29487(18) -0.1343(2) 0.70024(9) 0.0268(5) Uani 1 1 d . . . . .
H1A H 1.3459 -0.1980 0.6956 0.032 Uiso 1 1 calc R U . . .
C3 C 1.14800(16) -0.0148(2) 0.66691(8) 0.0201(5) Uani 1 1 d . . . . .
N4 N 1.33413(15) 0.1440(2) 0.59548(8) 0.0291(5) Uani 1 1 d . . . . .
C6 C 1.07024(16) 0.0129(2) 0.62359(8) 0.0221(5) Uani 1 1 d . . . . .
C5 C 1.2256(2) 0.0170(3) 0.74936(9) 0.0315(6) Uani 1 1 d . . . . .
H5 H 1.2261 0.0609 0.7804 0.038 Uiso 1 1 calc R U . . .
C4 C 1.14969(18) 0.0494(2) 0.71215(9) 0.0273(5) Uani 1 1 d . . . . .
H4 H 1.1000 0.1142 0.7176 0.033 Uiso 1 1 calc R U . . .
C15 C 1.3710(2) 0.2731(3) 0.66591(11) 0.0404(7) Uani 1 1 d . . . . .
H15A H 1.3202 0.2539 0.6910 0.049 Uiso 1 1 calc R U . . .
H15B H 1.4047 0.3563 0.6741 0.049 Uiso 1 1 calc R U . . .
C16 C 1.4525(2) 0.1665(3) 0.66408(10) 0.0355(6) Uani 1 1 d . . . . .
H16A H 1.5218 0.2019 0.6577 0.043 Uiso 1 1 calc R U . . .
H16B H 1.4584 0.1180 0.6959 0.043 Uiso 1 1 calc R U . . .
C14 C 1.3179(2) 0.2746(3) 0.61331(11) 0.0380(7) Uani 1 1 d . . . . .
H14A H 1.2426 0.2943 0.6140 0.046 Uiso 1 1 calc R U . . .
H14B H 1.3507 0.3381 0.5920 0.046 Uiso 1 1 calc R U . . .
O4 O 1.44533(13) -0.02398(17) 0.61133(6) 0.0320(4) Uani 1 1 d . . . . .
C18 C 1.2843(2) 0.0966(3) 0.54954(10) 0.0350(6) Uani 1 1 d . . . . .
H18A H 1.3155 0.1372 0.5212 0.053 Uiso 1 1 calc R U . . .
H18B H 1.2096 0.1166 0.5483 0.053 Uiso 1 1 calc R U . . .
H18C H 1.2938 0.0038 0.5478 0.053 Uiso 1 1 calc R U . . .
O5 O 1.05739(18) 0.33786(19) 0.68167(8) 0.0521(6) Uani 1 1 d D . . . .
H5A H 1.041(3) 0.396(3) 0.6597(11) 0.078 Uiso 1 1 d D U . . .
H5B H 1.105(2) 0.377(3) 0.7002(11) 0.078 Uiso 1 1 d D 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 C11 1.212(3) . ?
O3 C6 1.221(3) . ?
N3 N2 1.392(2) . ?
N3 C11 1.403(3) . ?
N3 C7 1.405(3) . ?
C9 C8 1.414(3) . ?
C9 C10 1.414(3) . ?
C9 C9 1.419(4) 7_656 ?
C10 C12 1.377(3) . ?
C10 C11 1.485(3) . ?
O2 C7 1.206(3) . ?
C7 C8 1.484(3) . ?
C8 C13 1.374(3) . ?
N2 C6 1.348(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.338(3) . ?
C13 C12 1.404(3) 7_656 ?
C12 C13 1.404(3) 7_656 ?
C17 O4 1.237(3) . ?
C17 N4 1.338(3) . ?
C17 C16 1.502(4) . ?
C2 C1 1.384(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.386(3) . ?
C3 C6 1.507(3) . ?
N4 C18 1.436(3) . ?
N4 C14 1.468(3) . ?
C5 C4 1.388(3) . ?
C15 C14 1.524(4) . ?
C15 C16 1.533(4) . ?

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
N2 N3 C11 116.09(18) . . ?
N2 N3 C7 116.72(18) . . ?
C11 N3 C7 126.93(18) . . ?
C8 C9 C10 122.08(19) . . ?
C8 C9 C9 119.4(3) . 7_656 ?
C10 C9 C9 118.6(2) . 7_656 ?
C12 C10 C9 121.0(2) . . ?
C12 C10 C11 119.6(2) . . ?
C9 C10 C11 119.34(19) . . ?
O2 C7 N3 120.8(2) . . ?
O2 C7 C8 123.8(2) . . ?
N3 C7 C8 115.44(19) . . ?
C13 C8 C9 120.62(19) . . ?
C13 C8 C7 119.5(2) . . ?
C9 C8 C7 119.9(2) . . ?
C6 N2 N3 118.52(19) . . ?
C1 N1 C5 117.1(2) . . ?
C8 C13 C12 120.3(2) . 7_656 ?
O1 C11 N3 120.9(2) . . ?
O1 C11 C10 123.3(2) . . ?
N3 C11 C10 115.78(19) . . ?
C10 C12 C13 120.2(2) . 7_656 ?
O4 C17 N4 125.1(2) . . ?
O4 C17 C16 125.8(2) . . ?
N4 C17 C16 109.1(2) . . ?
C1 C2 C3 118.9(2) . . ?
N1 C1 C2 123.5(2) . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C6 118.3(2) . . ?
C4 C3 C6 123.4(2) . . ?
C17 N4 C18 123.7(2) . . ?
C17 N4 C14 113.0(2) . . ?
C18 N4 C14 122.4(2) . . ?
O3 C6 N2 124.5(2) . . ?
O3 C6 C3 121.6(2) . . ?
N2 C6 C3 113.8(2) . . ?
N1 C5 C4 123.5(2) . . ?
C3 C4 C5 118.6(2) . . ?
C14 C15 C16 103.9(2) . . ?
C17 C16 C15 104.1(2) . . ?
N4 C14 C15 103.1(2) . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2017384'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-05-07 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         'C26 H14 N6 O6, 2(C7 H8 O)'
_chemical_formula_sum            'C40 H30 N6 O8'
_chemical_formula_weight         722.70

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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.428(5)
_cell_length_b                   10.302(8)
_cell_length_c                   25.248(19)
_cell_angle_alpha                90
_cell_angle_beta                 89.053(15)
_cell_angle_gamma                90
_cell_volume                     1672(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7624
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7624
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             2905
_reflns_number_gt                1777
_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)+(0.1800P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     234
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2924
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.0682(5) 0.8784(3) 0.09122(10) 0.0469(9) Uani 1 1 d . . . . .
O2 O 0.0084(5) 0.5417(3) 0.10758(10) 0.0431(8) Uani 1 1 d . . . . .
O3 O 0.5555(5) 0.8095(3) 0.10404(12) 0.0584(10) Uani 1 1 d . . . . .
O4 O 0.7564(6) 0.2018(3) 0.06259(14) 0.0693(11) Uani 1 1 d . . . . .
N1 N -0.1259(6) 1.0862(3) 0.26006(13) 0.0440(10) Uani 1 1 d . . . . .
N2 N 0.2048(6) 0.7375(3) 0.14862(12) 0.0390(9) Uani 1 1 d . . . . .
H2 H 0.2200 0.7142 0.1819 0.047 Uiso 1 1 calc R U . . .
N3 N 0.2934(5) 0.6669(3) 0.10795(11) 0.0341(8) Uani 1 1 d . . . . .
C1 C -0.2361(7) 1.0649(4) 0.21702(16) 0.0426(11) Uani 1 1 d . . . . .
H1A H -0.3658 1.1079 0.2135 0.051 Uiso 1 1 calc R U . . .
C2 C -0.1706(7) 0.9836(3) 0.17753(16) 0.0393(10) Uani 1 1 d . . . . .
H2A H -0.2531 0.9720 0.1470 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0123(6) 0.9193(3) 0.18185(14) 0.0339(10) Uani 1 1 d . . . . .
C4 C 0.1274(7) 0.9384(4) 0.22630(15) 0.0409(10) Uani 1 1 d . . . . .
H4 H 0.2559 0.8946 0.2309 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0516(8) 1.0225(4) 0.26388(16) 0.0480(12) Uani 1 1 d . . . . .
H5 H 0.1318 1.0359 0.2947 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0945(7) 0.8430(3) 0.13595(14) 0.0354(10) Uani 1 1 d . . . . .
C7 C 0.1734(7) 0.5659(3) 0.08783(14) 0.0337(10) Uani 1 1 d . . . . .
C8 C 0.2667(6) 0.4933(3) 0.04388(13) 0.0315(9) Uani 1 1 d . . . . .
C9 C 0.4567(6) 0.5343(3) 0.02104(13) 0.0298(9) Uani 1 1 d . . . . .
C10 C 0.5636(7) 0.6419(3) 0.04098(14) 0.0344(10) Uani 1 1 d . . . . .
C11 C 0.4760(7) 0.7142(3) 0.08601(15) 0.0396(10) Uani 1 1 d . . . . .
C12 C 0.1666(6) 0.3878(3) 0.02428(14) 0.0340(10) Uani 1 1 d . . . . .
H12 H 0.0381 0.3605 0.0397 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7471(7) 0.6799(3) 0.01834(14) 0.0364(10) Uani 1 1 d . . . . .
H13 H 0.8173 0.7537 0.0318 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4166(5) 0.1554(2) 0.09764(12) 0.0536(12) Uani 1 1 d DG . . . .
H14 H 0.3992 0.0826 0.0751 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2586(4) 0.1906(3) 0.13306(15) 0.0705(16) Uani 1 1 d G . . . .
H15 H 0.1333 0.1418 0.1347 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2841(5) 0.2972(3) 0.16607(13) 0.0742(18) Uani 1 1 d G . . . .
H16 H 0.1761 0.3213 0.1903 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4674(6) 0.3686(3) 0.16367(12) 0.0656(15) Uani 1 1 d G . . . .
H17 H 0.4848 0.4415 0.1862 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6254(4) 0.3334(3) 0.12825(12) 0.0516(12) Uani 1 1 d G . . . .
H18 H 0.7507 0.3822 0.1266 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6000(4) 0.2268(3) 0.09523(11) 0.0471(11) Uani 1 1 d DG . . . .
C20 C 0.7425(10) 0.0955(5) 0.02829(19) 0.0738(18) Uani 1 1 d . . . . .
H20A H 0.7142 0.0166 0.0489 0.111 Uiso 1 1 calc R U . . .
H20B H 0.8741 0.0854 0.0086 0.111 Uiso 1 1 calc R U . . .
H20C H 0.6294 0.1099 0.0034 0.111 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 C6 1.201(4) . ?
O2 C7 1.191(5) . ?
O3 C11 1.200(4) . ?
O4 C19 1.315(4) . ?
O4 C20 1.400(6) . ?
N1 C1 1.325(5) . ?
N1 C5 1.321(6) . ?
N2 C6 1.339(5) . ?
N2 N3 1.374(4) . ?
N3 C11 1.379(5) . ?
N3 C7 1.396(5) . ?
C1 C2 1.364(5) . ?
C2 C3 1.355(6) . ?
C3 C4 1.369(6) . ?
C3 C6 1.490(5) . ?
C4 C5 1.368(5) . ?
C7 C8 1.459(5) . ?
C8 C12 1.360(5) . ?
C8 C9 1.407(5) . ?
C9 C9 1.386(7) 3_665 ?
C9 C10 1.402(5) . ?
C10 C13 1.360(6) . ?
C10 C11 1.464(5) . ?
C12 C13 1.390(5) 3_665 ?
C13 C12 1.390(5) 3_665 ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?

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 O4 C20 119.0(4) . . ?
C1 N1 C5 116.8(3) . . ?
C6 N2 N3 117.7(3) . . ?
N2 N3 C11 116.9(3) . . ?
N2 N3 C7 116.2(3) . . ?
C11 N3 C7 126.1(3) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 C6 119.5(3) . . ?
C4 C3 C6 121.6(4) . . ?
C5 C4 C3 117.9(4) . . ?
N1 C5 C4 124.2(4) . . ?
O1 C6 N2 123.7(3) . . ?
O1 C6 C3 121.1(4) . . ?
N2 C6 C3 115.1(3) . . ?
O2 C7 N3 119.8(3) . . ?
O2 C7 C8 124.3(4) . . ?
N3 C7 C8 115.9(3) . . ?
C12 C8 C9 120.2(3) . . ?
C12 C8 C7 119.7(4) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C9 C8 119.7(4) 3_665 . ?
C9 C9 C10 119.1(4) 3_665 . ?
C8 C9 C10 121.2(3) . . ?
C13 C10 C9 120.2(3) . . ?
C13 C10 C11 120.0(3) . . ?
C9 C10 C11 119.8(4) . . ?
O3 C11 N3 120.1(4) . . ?
O3 C11 C10 123.4(4) . . ?
N3 C11 C10 116.5(3) . . ?
C8 C12 C13 119.8(4) . 3_665 ?
C10 C13 C12 120.9(3) . 3_665 ?
C15 C14 C19 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
O4 C19 C18 115.8(3) . . ?
O4 C19 C14 124.2(3) . . ?
C18 C19 C14 120.0 . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.142


