# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_N2H5
_database_code_depnum_ccdc_archive 'CCDC 2018495'
loop_
_audit_author_name
_audit_author_address
'Tian tolutian' 'Beijing Institute of Technology'
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H8 N6 O5'
_chemical_formula_weight         220.16

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                   8.2956(7)
_cell_length_b                   8.4968(7)
_cell_length_c                   12.4697(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.072(3)
_cell_angle_gamma                90
_cell_volume                     875.50(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5082
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            coulourness
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10429
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2190
_reflns_number_gt                2017
_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 (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)+(0.0491P)²+3.9034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2190
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2576
_refine_ls_wR_factor_gt          0.2562
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_restrained_S_all      1.275
_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 0.5467(4) 0.6588(4) 0.1019(3) 0.0444(9) Uani 1 1 d . . . . .
O2 O 0.1300(4) 1.1760(4) 0.0381(3) 0.0431(9) Uani 1 1 d . . . . .
O3 O 0.2560(5) 1.0445(5) 0.1696(3) 0.0456(9) Uani 1 1 d . . . . .
O4 O 0.1174(5) 1.0363(5) -0.1499(3) 0.0489(10) Uani 1 1 d . . . . .
O5 O 0.2362(6) 0.8097(5) -0.1507(3) 0.0545(11) Uani 1 1 d . . . . .
N1 N 0.5038(5) 0.8058(5) 0.0535(4) 0.0434(10) Uani 1 1 d . . . . .
N2 N 0.2823(4) 0.6746(5) 0.0972(3) 0.0342(9) Uani 1 1 d . . . . .
N4 N 0.2089(4) 1.0590(5) 0.0716(3) 0.0304(8) Uani 1 1 d . . . . .
N5 N 0.1991(5) 0.9310(5) -0.1016(3) 0.0363(9) Uani 1 1 d . . . . .
C16 C 0.2508(5) 0.9373(5) 0.0065(3) 0.0286(9) Uani 1 1 d . . . . .
C19 C 0.3468(5) 0.8075(5) 0.0532(3) 0.0275(8) Uani 1 1 d . . . . .
C25 C 0.4085(5) 0.5908(6) 0.1247(3) 0.0301(9) Uani 1 1 d . . . . .
C29 C 0.4200(7) 0.4349(6) 0.1756(4) 0.0446(12) Uani 1 1 d . . . . .
H29A H 0.3318 0.3704 0.1464 0.067 Uiso 1 1 calc R U . . .
H29B H 0.4151 0.4460 0.2519 0.067 Uiso 1 1 calc R U . . .
H29C H 0.5207 0.3865 0.1618 0.067 Uiso 1 1 calc R U . . .
N6 N 0.0774(8) 0.0015(9) 0.3907(5) 0.0790(19) Uani 1 1 d . . . . .
H6B H 0.0334 -0.0765 0.3505 0.095 Uiso 1 1 d R U . . .
H14A H 0.1834 -0.0143 0.4034 0.095 Uiso 1 1 d R U . . .
N7 N 0.0513(5) 0.1427(6) 0.3358(4) 0.0495(12) Uani 1 1 d . . . . .
H7A H 0.0986 0.2203 0.3749 0.059 Uiso 1 1 d R U . . .
H7B H 0.0926 0.1385 0.2724 0.059 Uiso 1 1 d R U . . .
H7C H -0.0547 0.1605 0.3257 0.059 Uiso 1 1 d 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 C25 1.336(5) . ?
O1 N1 1.419(6) . ?
O2 N4 1.242(5) . ?
O3 N4 1.256(5) . ?
O4 N5 1.245(6) . ?
O5 N5 1.252(6) . ?
N1 C19 1.303(6) . ?
N2 C25 1.288(6) . ?
N2 C19 1.384(6) . ?
N4 C16 1.378(6) . ?
N5 C16 1.378(5) . ?
C16 C19 1.452(6) . ?
C25 C29 1.468(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N6 N7 1.389(8) . ?
N6 H6B 0.8900 . ?
N6 H14A 0.8898 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8898 . ?
N7 H7C 0.8900 . ?

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
C25 O1 N1 106.5(3) . . ?
C19 N1 O1 103.0(4) . . ?
C25 N2 C19 102.9(4) . . ?
O2 N4 O3 121.0(4) . . ?
O2 N4 C16 123.7(4) . . ?
O3 N4 C16 115.3(4) . . ?
O4 N5 O5 120.1(4) . . ?
O4 N5 C16 123.7(4) . . ?
O5 N5 C16 116.2(4) . . ?
N4 C16 N5 122.1(4) . . ?
N4 C16 C19 119.4(4) . . ?
N5 C16 C19 118.4(4) . . ?
N1 C19 N2 114.3(4) . . ?
N1 C19 C16 121.5(4) . . ?
N2 C19 C16 124.2(4) . . ?
N2 C25 O1 113.4(4) . . ?
N2 C25 C29 129.4(4) . . ?
O1 C25 C29 117.2(4) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 N6 H6B 109.1 . . ?
N7 N6 H14A 109.1 . . ?
H6B N6 H14A 109.7 . . ?
N6 N7 H7A 109.1 . . ?
N6 N7 H7B 110.3 . . ?
H7A N7 H7B 109.4 . . ?
N6 N7 H7C 109.0 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 O1 N1 C19 -0.1(5) . . . . ?
O2 N4 C16 N5 -4.1(6) . . . . ?
O3 N4 C16 N5 175.7(4) . . . . ?
O2 N4 C16 C19 178.5(4) . . . . ?
O3 N4 C16 C19 -1.7(6) . . . . ?
O4 N5 C16 N4 3.2(7) . . . . ?
O5 N5 C16 N4 -175.5(4) . . . . ?
O4 N5 C16 C19 -179.4(4) . . . . ?
O5 N5 C16 C19 1.9(6) . . . . ?
O1 N1 C19 N2 0.1(5) . . . . ?
O1 N1 C19 C16 -177.9(4) . . . . ?
C25 N2 C19 N1 0.0(5) . . . . ?
C25 N2 C19 C16 177.8(4) . . . . ?
N4 C16 C19 N1 -94.2(5) . . . . ?
N5 C16 C19 N1 88.4(5) . . . . ?
N4 C16 C19 N2 88.1(5) . . . . ?
N5 C16 C19 N2 -89.3(5) . . . . ?
C19 N2 C25 O1 0.0(5) . . . . ?
C19 N2 C25 C29 -179.7(5) . . . . ?
N1 O1 C25 N2 0.1(5) . . . . ?
N1 O1 C25 C29 179.8(4) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.118

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_-Cl-
_database_code_depnum_ccdc_archive 'CCDC 2018730'
loop_
_audit_author_name
_audit_author_address
'Tian tolutian'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H3 Cl N4 O5'
_chemical_formula_weight         222.55

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'
Cl Cl 0.1484 0.1585 '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                   8.898(3)
_cell_length_b                   15.100(5)
_cell_length_c                   6.171(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.794(9)
_cell_angle_gamma                90
_cell_volume                     821.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6704
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            coulourness
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9114
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2032
_reflns_number_gt                1916
_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 (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)+(0.0504P)²+0.4137P] 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_number_reflns         2032
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.70542(4) 0.59429(2) 1.22027(5) 0.02404(12) Uani 1 1 d . . . . .
O2 O 0.96640(12) 0.63871(8) 0.99897(19) 0.0303(3) Uani 1 1 d . . . . .
O5 O 0.52888(12) 0.70956(7) 0.90130(18) 0.0262(2) Uani 1 1 d . . . . .
N3 N 0.56853(12) 0.64180(7) 0.82094(18) 0.0177(2) Uani 1 1 d . . . . .
O4 O 0.51110(12) 0.60582(7) 0.65357(17) 0.0267(2) Uani 1 1 d . . . . .
N2 N 0.80175(13) 0.49220(7) 0.66897(18) 0.0185(2) Uani 1 1 d . . . . .
C6 C 0.71078(14) 0.59483(8) 0.9424(2) 0.0148(2) Uani 1 1 d . . . . .
O3 O 0.82208(12) 0.70017(7) 0.72945(19) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.71371(11) 0.36750(6) 0.79044(17) 0.0225(2) Uani 1 1 d . . . . .
C9 C 0.72907(13) 0.50478(8) 0.8481(2) 0.0150(2) Uani 1 1 d . . . . .
N4 N 0.84610(12) 0.65132(7) 0.88609(19) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.67487(13) 0.43425(8) 0.93125(19) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.78897(15) 0.40652(9) 0.6415(2) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.84780(19) 0.35000(11) 0.4763(3) 0.0306(3) Uani 1 1 d . . . . .
H14A H 0.8505 0.3834 0.3445 0.046 Uiso 1 1 calc R U . . .
H14B H 0.7827 0.2996 0.4457 0.046 Uiso 1 1 calc R U . . .
H14C H 0.9483 0.3304 0.5316 0.046 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
Cl1 C6 1.7219(14) . ?
O2 N4 1.2103(16) . ?
O5 N3 1.2102(15) . ?
N3 O4 1.2166(16) . ?
N3 C6 1.5523(16) . ?
N2 C1 1.3077(18) . ?
N2 C9 1.3675(16) . ?
C6 C9 1.4967(17) . ?
C6 N4 1.5530(16) . ?
O3 N4 1.2117(16) . ?
O1 C1 1.3443(17) . ?
O1 N1 1.4043(15) . ?
C9 N1 1.3027(17) . ?
C1 C14 1.4786(19) . ?

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
O5 N3 O4 127.82(12) . . ?
O5 N3 C6 116.89(11) . . ?
O4 N3 C6 115.28(10) . . ?
C1 N2 C9 101.53(11) . . ?
C9 C6 N3 110.60(10) . . ?
C9 C6 N4 106.46(10) . . ?
N3 C6 N4 104.30(9) . . ?
C9 C6 Cl1 113.72(9) . . ?
N3 C6 Cl1 110.62(8) . . ?
N4 C6 Cl1 110.64(8) . . ?
C1 O1 N1 107.20(10) . . ?
N1 C9 N2 116.47(11) . . ?
N1 C9 C6 121.59(11) . . ?
N2 C9 C6 121.93(11) . . ?
O2 N4 O3 126.98(12) . . ?
O2 N4 C6 115.90(11) . . ?
O3 N4 C6 117.05(11) . . ?
C9 N1 O1 101.98(10) . . ?
N2 C1 O1 112.81(12) . . ?
N2 C1 C14 128.88(14) . . ?
O1 C1 C14 118.30(13) . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_200905_hyn016
_database_code_depnum_ccdc_archive 'CCDC 2038764'
loop_
_audit_author_name
_audit_author_address
'Tian tolutian' 'Beijing Institute of Technology'
_audit_update_record             
;
2020-10-16 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 K3 N12 O15'
_chemical_formula_sum            'C12 H9 K3 N12 O15'
_chemical_formula_weight         678.61
_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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.9304(2)
_cell_length_b                   15.4465(5)
_cell_length_c                   39.4906(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4837.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            72661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4671
_reflns_number_total             5335
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+3.0077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.16036(5) 0.13940(2) 0.43146(2) 0.02244(8) Uani 1 1 d . . . . .
K2 K 0.40999(4) 0.37211(2) 0.37890(2) 0.01904(8) Uani 1 1 d . . . . .
K3 K 0.89565(4) 0.40169(2) 0.22366(2) 0.02116(8) Uani 1 1 d . . . . .
O1 O -0.02251(15) 0.21173(7) 0.24595(3) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.28483(14) 0.26119(7) 0.32328(3) 0.0241(2) Uani 1 1 d . . . . .
O3 O 0.30043(14) 0.18598(7) 0.36957(3) 0.0234(2) Uani 1 1 d . . . . .
O4 O 0.09364(15) 0.05395(7) 0.37307(3) 0.0238(2) Uani 1 1 d . . . . .
O5 O -0.02803(14) 0.01948(7) 0.32557(3) 0.0227(2) Uani 1 1 d . . . . .
O6 O 0.03852(15) 0.41025(9) 0.55987(3) 0.0329(3) Uani 1 1 d . . . . .
O7 O 0.2166(2) 0.24465(8) 0.48552(3) 0.0424(4) Uani 1 1 d . . . . .
O8 O 0.35683(17) 0.29178(8) 0.44182(3) 0.0293(3) Uani 1 1 d . . . . .
O9 O 0.37380(18) 0.46074(7) 0.43877(3) 0.0303(3) Uani 1 1 d . . . . .
O10 O 0.33532(15) 0.52676(7) 0.48662(3) 0.0258(3) Uani 1 1 d . . . . .
O11 O 0.99077(16) 0.32119(9) 0.41614(3) 0.0342(3) Uani 1 1 d . . . . .
O12 O 0.64815(14) 0.32286(7) 0.32934(3) 0.0232(2) Uani 1 1 d . . . . .
O13 O 0.73685(14) 0.38768(8) 0.28392(3) 0.0245(3) Uani 1 1 d . . . . .
O14 O 1.16407(14) 0.44396(8) 0.33385(3) 0.0241(2) Uani 1 1 d . . . . .
O15 O 1.05427(13) 0.42428(8) 0.28416(3) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.13399(17) 0.10338(8) 0.26433(3) 0.0200(3) Uani 1 1 d . . . . .
N2 N -0.01874(19) 0.21923(9) 0.28171(3) 0.0255(3) Uani 1 1 d . . . . .
N3 N 0.24017(16) 0.19768(8) 0.34078(3) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.06378(16) 0.06966(8) 0.34271(3) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.29960(18) 0.36917(9) 0.54940(3) 0.0233(3) Uani 1 1 d . . . . .
N6 N 0.05903(19) 0.41401(11) 0.52422(4) 0.0334(4) Uani 1 1 d . . . . .
N7 N 0.28803(19) 0.30499(9) 0.46988(3) 0.0268(3) Uani 1 1 d . . . . .
N8 N 0.33490(17) 0.45899(8) 0.46942(3) 0.0209(3) Uani 1 1 d . . . . .
N9 N 0.78890(16) 0.39297(9) 0.39038(3) 0.0208(3) Uani 1 1 d . . . . .
N10 N 1.0324(2) 0.32139(11) 0.38128(4) 0.0359(4) Uani 1 1 d . . . . .
N11 N 0.75994(16) 0.36415(8) 0.31368(3) 0.0175(3) Uani 1 1 d . . . . .
N12 N 1.04446(15) 0.41827(8) 0.31549(3) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.0868(2) 0.11885(11) 0.20180(4) 0.0252(4) Uani 1 1 d . . . . .
H1A H -0.019191 0.093592 0.193743 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.178261 0.076810 0.198926 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.112210 0.171168 0.188722 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.07048(19) 0.14153(10) 0.23816(4) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.07674(19) 0.15496(10) 0.29066(4) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.1241(2) 0.14174(10) 0.32623(4) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.1994(2) 0.37414(13) 0.60987(4) 0.0332(4) Uani 1 1 d . . . . .
H5A H 0.232540 0.429811 0.619736 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.284250 0.330267 0.615446 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.089892 0.356548 0.619077 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.1866(2) 0.38291(11) 0.57250(4) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.2141(2) 0.38944(10) 0.51994(4) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.2865(2) 0.38414(10) 0.48577(4) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.7742(2) 0.37482(13) 0.45338(4) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.727630 0.319356 0.460983 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.684446 0.418432 0.452907 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.863062 0.393367 0.469016 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.8455(2) 0.36474(10) 0.41908(4) 0.0203(3) Uani 1 1 d . . . . .
C11 C 0.90971(19) 0.36506(10) 0.36776(4) 0.0176(3) Uani 1 1 d . . . . .
C12 C 0.90500(18) 0.38374(10) 0.33147(4) 0.0171(3) Uani 1 1 d . . . . .


_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
K1 K2 4.5986(5) . ?
K1 O3 2.7793(11) . ?
K1 O4 2.7093(11) . ?
K1 O6 3.1143(13) 4_556 ?
K1 O7 2.7202(13) . ?
K1 O8 2.8522(13) . ?
K1 O9 2.7879(12) 8_655 ?
K1 O10 2.7881(12) 8_655 ?
K1 O11 3.1717(13) 1_455 ?
K1 N5 2.9621(14) 4_456 ?
K1 N7 3.1416(14) . ?
K1 N8 3.1645(13) 8_655 ?
K2 O2 2.9574(11) . ?
K2 O3 3.0259(12) . ?
K2 O4 2.8183(12) 8_665 ?
K2 O5 3.2396(12) 8_665 ?
K2 O8 2.8090(12) . ?
K2 O9 2.7470(11) . ?
K2 O12 2.8242(11) . ?
K2 O14 2.8637(11) 1_455 ?
K2 N3 3.3674(13) . ?
K2 N4 3.3759(13) 8_665 ?
K2 N9 3.0559(14) . ?
K2 N10 3.0966(17) 1_455 ?
K3 O1 3.1314(11) 1_655 ?
K3 O2 2.9862(11) 6_656 ?
K3 O5 2.8621(11) 3_655 ?
K3 O12 3.1421(12) 6_656 ?
K3 O13 2.7013(11) . ?
K3 O13 2.7309(11) 6_656 ?
K3 O14 2.9928(12) 6_556 ?
K3 O15 2.7471(11) 6_556 ?
K3 O15 2.7226(11) . ?
K3 N1 3.1601(13) 3_655 ?
K3 N11 3.2949(13) 6_656 ?
K3 N12 3.1957(13) 6_556 ?
O1 N2 1.4171(16) . ?
O1 C2 1.3470(19) . ?
O2 N3 1.2511(16) . ?
O3 N3 1.2467(16) . ?
O4 N4 1.2458(16) . ?
O5 N4 1.2606(16) . ?
O6 N6 1.4183(18) . ?
O6 C6 1.344(2) . ?
O7 N7 1.2533(18) . ?
O8 N7 1.2521(18) . ?
O9 N8 1.2493(16) . ?
O10 N8 1.2481(16) . ?
O11 N10 1.4154(17) . ?
O11 C10 1.339(2) . ?
O12 N11 1.2552(16) . ?
O13 N11 1.2435(16) . ?
O14 N12 1.2582(16) . ?
O15 N12 1.2433(16) . ?
N1 C2 1.292(2) . ?
N1 C3 1.387(2) . ?
N2 C3 1.298(2) . ?
N3 C4 1.3870(19) . ?
N4 C4 1.376(2) . ?
N5 C6 1.296(2) . ?
N5 C7 1.383(2) . ?
N6 C7 1.298(2) . ?
N7 C8 1.374(2) . ?
N8 C8 1.379(2) . ?
N9 C10 1.295(2) . ?
N9 C11 1.3790(19) . ?
N10 C11 1.299(2) . ?
N11 C12 1.3815(19) . ?
N12 C12 1.3805(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.483(2) . ?
C3 C4 1.468(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.486(2) . ?
C7 C8 1.469(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.476(2) . ?
C11 C12 1.462(2) . ?

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
O3 K1 K2 39.53(2) . . ?
O3 K1 O6 77.03(3) . 4_556 ?
O3 K1 O8 72.19(3) . . ?
O3 K1 O9 112.71(4) . 8_655 ?
O3 K1 O10 147.53(4) . 8_655 ?
O3 K1 O11 76.85(3) . 1_455 ?
O3 K1 N5 128.46(4) . 4_456 ?
O3 K1 N7 94.88(4) . . ?
O3 K1 N8 129.77(4) . 8_655 ?
O4 K1 K2 94.63(3) . . ?
O4 K1 O3 57.02(3) . . ?
O4 K1 O6 99.31(4) . 4_556 ?
O4 K1 O7 172.40(4) . . ?
O4 K1 O8 129.11(4) . . ?
O4 K1 O9 65.59(3) . 8_655 ?
O4 K1 O10 111.31(3) . 8_655 ?
O4 K1 O11 100.72(3) . 1_455 ?
O4 K1 N5 90.38(4) . 4_456 ?
O4 K1 N7 150.54(4) . . ?
O4 K1 N8 88.65(3) . 8_655 ?
O6 K1 K2 80.07(3) 4_556 . ?
O6 K1 O11 130.34(4) 4_556 1_455 ?
O6 K1 N7 80.62(4) 4_556 . ?
O6 K1 N8 73.72(4) 4_556 8_655 ?
O7 K1 K2 79.42(3) . . ?
O7 K1 O3 118.02(4) . . ?
O7 K1 O6 84.43(4) . 4_556 ?
O7 K1 O8 45.94(4) . . ?
O7 K1 O9 121.76(4) . 8_655 ?
O7 K1 O10 75.98(4) . 8_655 ?
O7 K1 O11 71.95(4) . 1_455 ?
O7 K1 N5 89.14(4) . 4_456 ?
O7 K1 N7 23.29(4) . . ?
O7 K1 N8 98.78(4) . 8_655 ?
O8 K1 K2 35.37(2) . . ?
O8 K1 O6 70.21(4) . 4_556 ?
O8 K1 O11 61.86(4) . 1_455 ?
O8 K1 N5 121.87(4) . 4_456 ?
O8 K1 N7 23.48(3) . . ?
O8 K1 N8 130.72(4) . 8_655 ?
O9 K1 K2 149.57(3) 8_655 . ?
O9 K1 O6 80.70(4) 8_655 4_556 ?
O9 K1 O8 148.78(4) 8_655 . ?
O9 K1 O10 45.79(3) 8_655 8_655 ?
O9 K1 O11 148.75(4) 8_655 1_455 ?
O9 K1 N5 80.53(4) 8_655 4_456 ?
O9 K1 N7 141.93(4) 8_655 . ?
O9 K1 N8 23.14(3) 8_655 8_655 ?
O10 K1 K2 146.63(3) 8_655 . ?
O10 K1 O6 75.44(3) 8_655 4_556 ?
O10 K1 O8 113.34(3) 8_655 . ?
O10 K1 O11 134.97(3) 8_655 1_455 ?
O10 K1 N5 77.56(4) 8_655 4_456 ?
O10 K1 N7 97.28(3) 8_655 . ?
O10 K1 N8 23.11(3) 8_655 8_655 ?
O11 K1 K2 53.45(2) 1_455 . ?
N5 K1 K2 124.46(3) 4_456 . ?
N5 K1 O6 153.00(4) 4_456 4_556 ?
N5 K1 O11 71.26(4) 4_456 1_455 ?
N5 K1 N7 102.97(4) 4_456 . ?
N5 K1 N8 81.45(4) 4_456 8_655 ?
N7 K1 K2 56.14(3) . . ?
N7 K1 O11 60.53(4) . 1_455 ?
N7 K1 N8 118.97(3) . 8_655 ?
N8 K1 K2 153.77(3) 8_655 . ?
N8 K1 O11 151.05(4) 8_655 1_455 ?
O2 K2 O3 42.50(3) . . ?
O2 K2 O5 91.21(3) . 8_665 ?
O2 K2 N3 21.59(3) . . ?
O2 K2 N4 103.29(3) . 8_665 ?
O2 K2 N9 120.08(3) . . ?
O2 K2 N10 63.35(4) . 1_455 ?
O3 K2 O5 132.18(3) . 8_665 ?
O3 K2 N3 21.65(3) . . ?
O3 K2 N4 145.58(3) . 8_665 ?
O3 K2 N9 113.61(3) . . ?
O3 K2 N10 59.05(4) . 1_455 ?
O4 K2 O2 120.88(3) 8_665 . ?
O4 K2 O3 159.07(3) 8_665 . ?
O4 K2 O5 41.36(3) 8_665 8_665 ?
O4 K2 O12 102.63(3) 8_665 . ?
O4 K2 O14 63.64(3) 8_665 1_455 ?
O4 K2 N3 139.18(3) 8_665 . ?
O4 K2 N4 20.81(3) 8_665 8_665 ?
O4 K2 N9 85.24(4) 8_665 . ?
O4 K2 N10 104.17(4) 8_665 1_455 ?
O5 K2 N3 112.77(3) 8_665 . ?
O5 K2 N4 21.85(3) 8_665 8_665 ?
O8 K2 O2 110.53(3) . . ?
O8 K2 O3 69.20(3) . . ?
O8 K2 O4 120.73(3) . 8_665 ?
O8 K2 O5 158.25(3) . 8_665 ?
O8 K2 O12 126.47(4) . . ?
O8 K2 O14 128.21(4) . 1_455 ?
O8 K2 N3 88.97(3) . . ?
O8 K2 N4 141.53(3) . 8_665 ?
O8 K2 N9 93.61(4) . . ?
O8 K2 N10 73.52(4) . 1_455 ?
O9 K2 O2 153.24(4) . . ?
O9 K2 O3 123.25(3) . . ?
O9 K2 O4 64.70(3) . 8_665 ?
O9 K2 O5 103.86(3) . 8_665 ?
O9 K2 O8 56.17(3) . . ?
O9 K2 O12 143.18(4) . . ?
O9 K2 O14 105.69(4) . 1_455 ?
O9 K2 N3 137.88(4) . . ?
O9 K2 N4 85.43(3) . 8_665 ?
O9 K2 N9 85.56(4) . . ?
O9 K2 N10 89.94(4) . 1_455 ?
O12 K2 O2 63.49(3) . . ?
O12 K2 O3 81.47(3) . . ?
O12 K2 O5 62.96(3) . 8_665 ?
O12 K2 O14 97.43(3) . 1_455 ?
O12 K2 N3 75.06(3) . . ?
O12 K2 N4 84.77(3) . 8_665 ?
O12 K2 N9 58.23(3) . . ?
O12 K2 N10 126.84(4) . 1_455 ?
O14 K2 O2 62.26(3) 1_455 . ?
O14 K2 O3 95.57(3) 1_455 . ?
O14 K2 O5 61.35(3) 1_455 8_665 ?
O14 K2 N3 76.11(3) 1_455 . ?
O14 K2 N4 55.15(3) 1_455 8_665 ?
O14 K2 N9 136.13(4) 1_455 . ?
O14 K2 N10 57.20(4) 1_455 1_455 ?
N3 K2 N4 123.95(3) . 8_665 ?
N9 K2 O5 74.82(3) . 8_665 ?
N9 K2 N3 122.95(3) . . ?
N9 K2 N4 84.66(3) . 8_665 ?
N9 K2 N10 166.66(4) . 1_455 ?
N10 K2 O5 118.48(4) 1_455 8_665 ?
N10 K2 N3 54.86(4) 1_455 . ?
N10 K2 N4 107.52(4) 1_455 8_665 ?
O1 K3 O12 72.07(3) 1_655 6_656 ?
O1 K3 N1 153.76(3) 1_655 3_655 ?
O1 K3 N11 77.24(3) 1_655 6_656 ?
O1 K3 N12 113.07(3) 1_655 6_556 ?
O2 K3 O1 63.55(3) 6_656 1_655 ?
O2 K3 O12 59.50(3) 6_656 6_656 ?
O2 K3 O14 60.46(3) 6_656 6_556 ?
O2 K3 N1 141.98(3) 6_656 3_655 ?
O2 K3 N11 81.51(3) 6_656 6_656 ?
O2 K3 N12 60.10(3) 6_656 6_556 ?
O5 K3 O1 135.28(3) 3_655 1_655 ?
O5 K3 O2 98.53(3) 3_655 6_656 ?
O5 K3 O12 63.91(3) 3_655 6_656 ?
O5 K3 O14 64.60(3) 3_655 6_556 ?
O5 K3 N1 60.17(3) 3_655 3_655 ?
O5 K3 N11 59.09(3) 3_655 6_656 ?
O5 K3 N12 86.57(3) 3_655 6_556 ?
O12 K3 N1 121.97(3) 6_656 3_655 ?
O12 K3 N11 22.32(3) 6_656 6_656 ?
O12 K3 N12 105.32(3) 6_656 6_556 ?
O13 K3 O1 76.93(3) . 1_655 ?
O13 K3 O1 75.59(4) 6_656 1_655 ?
O13 K3 O2 110.57(4) . 6_656 ?
O13 K3 O2 99.55(3) 6_656 6_656 ?
O13 K3 O5 67.20(3) 6_656 3_655 ?
O13 K3 O5 145.12(4) . 3_655 ?
O13 K3 O12 148.53(3) . 6_656 ?
O13 K3 O12 42.68(3) 6_656 6_656 ?
O13 K3 O13 123.52(3) . 6_656 ?
O13 K3 O14 122.83(3) 6_656 6_556 ?
O13 K3 O14 113.58(3) . 6_556 ?
O13 K3 O15 69.49(3) . 6_556 ?
O13 K3 O15 56.80(3) . . ?
O13 K3 O15 166.96(3) 6_656 6_556 ?
O13 K3 N1 99.69(4) 6_656 3_655 ?
O13 K3 N1 84.95(4) . 3_655 ?
O13 K3 N11 21.29(3) 6_656 6_656 ?
O13 K3 N11 142.09(3) . 6_656 ?
O13 K3 N12 91.51(3) . 6_556 ?
O13 K3 N12 144.77(3) 6_656 6_556 ?
O14 K3 O1 123.02(3) 6_556 1_655 ?
O14 K3 O12 88.29(3) 6_556 6_656 ?
O14 K3 N1 81.56(3) 6_556 3_655 ?
O14 K3 N11 103.70(3) 6_556 6_656 ?
O14 K3 N12 23.16(3) 6_556 6_556 ?
O15 K3 O1 110.79(3) 6_556 1_655 ?
O15 K3 O1 77.15(3) . 1_655 ?
O15 K3 O2 74.49(3) 6_556 6_656 ?
O15 K3 O2 140.70(4) . 6_656 ?
O15 K3 O5 110.19(3) . 3_655 ?
O15 K3 O5 101.80(3) 6_556 3_655 ?
O15 K3 O12 109.86(3) . 6_656 ?
O15 K3 O12 127.05(3) 6_556 6_656 ?
O15 K3 O13 69.43(3) . 6_656 ?
O15 K3 O14 44.13(3) 6_556 6_556 ?
O15 K3 O14 157.14(4) . 6_556 ?
O15 K3 O15 122.52(3) . 6_556 ?
O15 K3 N1 79.53(4) 6_556 3_655 ?
O15 K3 N1 77.07(4) . 3_655 ?
O15 K3 N11 146.74(3) 6_556 6_656 ?
O15 K3 N11 90.58(3) . 6_656 ?
O15 K3 N12 144.78(3) . 6_556 ?
O15 K3 N12 22.57(3) 6_556 6_556 ?
N1 K3 N11 107.81(3) 3_655 6_656 ?
N1 K3 N12 85.92(3) 3_655 6_556 ?
N12 K3 N11 124.18(3) 6_556 6_656 ?
N2 O1 K3 102.00(8) . 1_455 ?
C2 O1 K3 143.47(9) . 1_455 ?
C2 O1 N2 106.38(11) . . ?
K2 O2 K3 86.63(3) . 6_556 ?
N3 O2 K2 97.99(8) . . ?
N3 O2 K3 174.84(9) . 6_556 ?
K1 O3 K2 104.69(4) . . ?
N3 O3 K1 133.35(9) . . ?
N3 O3 K2 94.78(8) . . ?
K1 O4 K2 114.71(4) . 8_655 ?
N4 O4 K1 139.58(9) . . ?
N4 O4 K2 105.71(8) . 8_655 ?
K3 O5 K2 83.62(3) 3_645 8_655 ?
N4 O5 K2 85.18(8) . 8_655 ?
N4 O5 K3 122.94(9) . 3_645 ?
N6 O6 K1 103.28(9) . 4_456 ?
C6 O6 K1 136.32(10) . 4_456 ?
C6 O6 N6 106.32(13) . . ?
N7 O7 K1 97.58(9) . . ?
K2 O8 K1 108.64(4) . . ?
N7 O8 K1 91.34(9) . . ?
N7 O8 K2 140.93(10) . . ?
K2 O9 K1 114.48(4) . 8_665 ?
N8 O9 K1 95.61(8) . 8_665 ?
N8 O9 K2 148.08(10) . . ?
N8 O10 K1 95.62(8) . 8_665 ?
N10 O11 K1 95.08(9) . 1_655 ?
C10 O11 K1 142.47(10) . 1_655 ?
C10 O11 N10 106.50(12) . . ?
K2 O12 K3 86.05(3) . 6_556 ?
N11 O12 K2 132.61(9) . . ?
N11 O12 K3 85.69(8) . 6_556 ?
K3 O13 K3 111.04(4) . 6_556 ?
N11 O13 K3 105.82(8) . 6_556 ?
N11 O13 K3 141.93(9) . . ?
K2 O14 K3 88.22(3) 1_655 6_656 ?
N12 O14 K2 138.53(9) . 1_655 ?
N12 O14 K3 87.50(8) . 6_656 ?
K3 O15 K3 109.90(4) . 6_656 ?
N12 O15 K3 99.44(8) . 6_656 ?
N12 O15 K3 146.61(9) . . ?
C2 N1 K3 122.74(10) . 3_645 ?
C2 N1 C3 102.14(13) . . ?
C3 N1 K3 115.44(9) . 3_645 ?
C3 N2 O1 102.78(12) . . ?
O2 N3 K2 60.42(7) . . ?
O2 N3 C4 116.58(12) . . ?
O3 N3 K2 63.57(7) . . ?
O3 N3 O2 120.60(12) . . ?
O3 N3 C4 122.81(13) . . ?
C4 N3 K2 161.62(10) . . ?
O4 N4 K2 53.48(7) . 8_655 ?
O4 N4 O5 120.45(13) . . ?
O4 N4 C4 123.15(13) . . ?
O5 N4 K2 72.98(8) . 8_655 ?
O5 N4 C4 116.38(12) . . ?
C4 N4 K2 155.58(10) . 8_655 ?
C6 N5 K1 119.71(11) . 4_556 ?
C6 N5 C7 102.48(14) . . ?
C7 N5 K1 134.30(10) . 4_556 ?
C7 N6 O6 103.06(13) . . ?
O7 N7 K1 59.12(8) . . ?
O7 N7 C8 115.64(14) . . ?
O8 N7 K1 65.18(8) . . ?
O8 N7 O7 120.78(14) . . ?
O8 N7 C8 123.57(14) . . ?
C8 N7 K1 160.37(12) . . ?
O9 N8 K1 61.25(8) . 8_665 ?
O9 N8 C8 122.73(13) . . ?
O10 N8 K1 61.27(7) . 8_665 ?
O10 N8 O9 120.57(13) . . ?
O10 N8 C8 116.68(13) . . ?
C8 N8 K1 164.48(11) . 8_665 ?
C10 N9 K2 115.80(10) . . ?
C10 N9 C11 102.77(13) . . ?
C11 N9 K2 123.65(10) . . ?
O11 N10 K2 104.81(10) . 1_655 ?
C11 N10 K2 125.48(12) . 1_655 ?
C11 N10 O11 103.08(13) . . ?
O12 N11 K3 71.98(8) . 6_556 ?
O12 N11 C12 116.66(12) . . ?
O13 N11 K3 52.88(7) . 6_556 ?
O13 N11 O12 120.68(13) . . ?
O13 N11 C12 122.63(13) . . ?
C12 N11 K3 156.81(10) . 6_556 ?
O14 N12 K3 69.33(7) . 6_656 ?
O14 N12 C12 117.55(12) . . ?
O15 N12 K3 57.99(7) . 6_656 ?
O15 N12 O14 120.19(12) . . ?
O15 N12 C12 122.26(12) . . ?
C12 N12 K3 152.67(10) . 6_656 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 117.33(13) . . ?
N1 C2 O1 113.44(13) . . ?
N1 C2 C1 129.23(15) . . ?
N1 C3 C4 123.63(13) . . ?
N2 C3 N1 115.24(13) . . ?
N2 C3 C4 121.08(14) . . ?
N3 C4 C3 118.65(13) . . ?
N4 C4 N3 122.61(13) . . ?
N4 C4 C3 118.44(13) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
O6 C6 C5 117.20(15) . . ?
N5 C6 O6 113.23(14) . . ?
N5 C6 C5 129.56(16) . . ?
N5 C7 C8 124.69(15) . . ?
N6 C7 N5 114.91(14) . . ?
N6 C7 C8 120.41(15) . . ?
N7 C8 N8 121.99(14) . . ?
N7 C8 C7 118.20(14) . . ?
N8 C8 C7 119.50(14) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
O11 C10 C9 117.54(14) . . ?
N9 C10 O11 113.04(13) . . ?
N9 C10 C9 129.41(15) . . ?
N9 C11 C12 123.74(13) . . ?
N10 C11 N9 114.60(13) . . ?
N10 C11 C12 121.65(14) . . ?
N11 C12 C11 118.46(13) . . ?
N12 C12 N11 121.28(13) . . ?
N12 C12 C11 120.24(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
