# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_mo_20180607-29_0m
_database_code_depnum_ccdc_archive 'CCDC 1850522'
loop_
_audit_author_name
_audit_author_address
'Qi-Long Yan'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H6 N6 O6'
_chemical_formula_sum            'C3 H6 N6 O6'
_chemical_formula_weight         222.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.545(4)
_cell_length_b                   10.663(3)
_cell_length_c                   13.185(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1623.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2902
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.346
_cell_measurement_theta_min      3.025
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0661 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.8959. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1427
_reflns_number_total             1645
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.306
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.108
_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)+(0.0622P)²+0.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
;
_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
O2 O 0.56806(9) 0.43377(11) 0.76543(8) 0.0335(3) Uani 1 1 d . . . . .
O1 O 0.59320(10) 0.23702(11) 0.72819(10) 0.0395(4) Uani 1 1 d . . . . .
O3 O 0.43005(10) 0.60159(11) 0.54646(11) 0.0444(4) Uani 1 1 d . . . . .
N3 N 0.29791(9) 0.45610(11) 0.58742(10) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.46746(11) 0.13662(12) 0.47492(11) 0.0446(4) Uani 1 1 d . . . . .
O4 O 0.31660(12) 0.52887(12) 0.42953(10) 0.0438(4) Uani 1 1 d . . . . .
O5 O 0.35239(11) 0.25278(12) 0.38573(10) 0.0417(4) Uani 1 1 d . . . . .
N5 N 0.32019(10) 0.23357(11) 0.55248(9) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.43525(10) 0.33426(11) 0.67517(9) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.53744(10) 0.33493(13) 0.72662(9) 0.0251(3) Uani 1 1 d . . . . .
N6 N 0.38619(11) 0.20824(12) 0.46510(10) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.35381(11) 0.53219(12) 0.51556(11) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.37984(12) 0.21569(13) 0.64835(12) 0.0243(4) Uani 1 1 d . . . . .
H3A H 0.4388 0.1487 0.6418 0.029 Uiso 1 1 calc R . . . .
H3B H 0.3240 0.1909 0.7017 0.029 Uiso 1 1 calc R . . . .
C2 C 0.24265(11) 0.34221(14) 0.54894(11) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.2177 0.3563 0.4780 0.027 Uiso 1 1 calc R . . . .
H2B H 0.1727 0.3242 0.5898 0.027 Uiso 1 1 calc R . . . .
C1 C 0.35729(12) 0.44141(13) 0.68394(12) 0.0257(4) Uani 1 1 d . . . . .
H1A H 0.3004 0.4268 0.7389 0.031 Uiso 1 1 calc R . . . .
H1B H 0.4018 0.5182 0.7001 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 N1 1.2238(17) . ?
O1 N1 1.2267(18) . ?
O3 N4 1.2200(18) . ?
N3 N4 1.4044(17) . ?
N3 C2 1.4625(18) . ?
N3 C1 1.4541(19) . ?
O6 N6 1.2168(18) . ?
O4 N4 1.2135(19) . ?
O5 N6 1.2137(19) . ?
N5 N6 1.4075(17) . ?
N5 C3 1.4521(19) . ?
N5 C2 1.4648(19) . ?
N2 N1 1.3608(17) . ?
N2 C3 1.4604(18) . ?
N2 C1 1.4591(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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
N4 N3 C2 116.50(12) . . ?
N4 N3 C1 115.85(12) . . ?
C1 N3 C2 114.82(11) . . ?
N6 N5 C3 115.51(11) . . ?
N6 N5 C2 117.16(11) . . ?
C3 N5 C2 114.93(11) . . ?
N1 N2 C3 120.33(11) . . ?
N1 N2 C1 119.42(11) . . ?
C1 N2 C3 115.27(11) . . ?
O2 N1 O1 125.05(12) . . ?
O2 N1 N2 117.61(12) . . ?
O1 N1 N2 117.31(12) . . ?
O6 N6 N5 116.80(13) . . ?
O5 N6 O6 125.82(14) . . ?
O5 N6 N5 117.18(13) . . ?
O3 N4 N3 117.18(14) . . ?
O4 N4 O3 125.82(14) . . ?
O4 N4 N3 116.81(13) . . ?
N5 C3 N2 107.75(11) . . ?
N5 C3 H3A 110.2 . . ?
N5 C3 H3B 110.2 . . ?
N2 C3 H3A 110.2 . . ?
N2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 C2 N5 112.27(11) . . ?
N3 C2 H2A 109.1 . . ?
N3 C2 H2B 109.1 . . ?
N5 C2 H2A 109.1 . . ?
N5 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N3 C1 N2 107.81(11) . . ?
N3 C1 H1A 110.1 . . ?
N3 C1 H1B 110.1 . . ?
N2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1850523'
loop_
_audit_author_name
_audit_author_address
'Qi-Long Yan'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2018-06-20 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C4 H8 N8 O8'
_chemical_formula_sum            'C4 H8 N8 O8'
_chemical_formula_weight         296.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.527(5)
_cell_length_b                   10.926(7)
_cell_length_c                   7.335(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.50(2)
_cell_angle_gamma                90
_cell_volume                     510.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    263
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4318
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.767
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1060
_reflns_number_total             1193
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.275
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0617P)²+0.0840P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O001 O 0.77207(18) 0.72026(10) 0.43572(15) 0.0266(3) Uani 1 1 d . . . . .
O002 O 0.64141(19) 0.74814(10) 0.68298(16) 0.0301(3) Uani 1 1 d . . . . .
O003 O 0.77322(19) 0.57105(10) 0.07676(15) 0.0302(3) Uani 1 1 d . . . . .
O004 O 0.96582(17) 0.43907(10) 0.26267(16) 0.0290(3) Uani 1 1 d . . . . .
N005 N 0.48147(17) 0.62318(9) 0.46050(14) 0.0153(3) Uani 1 1 d . . . . .
N006 N 0.64280(18) 0.47409(10) 0.29360(15) 0.0185(3) Uani 1 1 d . . . . .
N007 N 0.64070(19) 0.70353(9) 0.53009(16) 0.0187(3) Uani 1 1 d . . . . .
N008 N 0.8029(2) 0.49789(10) 0.20657(16) 0.0206(3) Uani 1 1 d . . . . .
C009 C 0.4783(2) 0.56515(12) 0.28071(18) 0.0174(3) Uani 1 1 d . . . . .
C00A C 0.3093(2) 0.61587(12) 0.55269(18) 0.0176(3) Uani 1 1 d . . . . .
H00A H 0.339(3) 0.5243(15) 0.242(2) 0.022(4) Uiso 1 1 d . . . . .
H00C H 0.284(3) 0.6896(15) 0.600(2) 0.016(4) Uiso 1 1 d . . . . .
H00B H 0.500(3) 0.6231(15) 0.191(2) 0.019(4) Uiso 1 1 d . . . . .
H00D H 0.193(3) 0.5910(15) 0.463(2) 0.017(4) Uiso 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
O001 N007 1.2267(18) . ?
O002 N007 1.2218(17) . ?
O003 N008 1.2260(17) . ?
O004 N008 1.2341(18) . ?
N005 N007 1.3717(17) . ?
N005 C009 1.4593(18) . ?
N005 C00A 1.4334(18) . ?
N006 N008 1.3625(18) . ?
N006 C009 1.4516(18) . ?
N006 C00A 1.4772(18) 3_666 ?
C009 H00A 0.998(19) . ?
C009 H00B 0.947(16) . ?
C00A N006 1.4772(18) 3_666 ?
C00A H00C 0.906(17) . ?
C00A H00D 0.932(17) . ?

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
N007 N005 C009 118.40(11) . . ?
N007 N005 C00A 117.92(11) . . ?
C00A N005 C009 122.88(11) . . ?
N008 N006 C009 118.04(11) . . ?
N008 N006 C00A 115.31(11) . 3_666 ?
C009 N006 C00A 122.48(10) . 3_666 ?
O001 N007 N005 116.82(12) . . ?
O002 N007 O001 126.46(13) . . ?
O002 N007 N005 116.67(12) . . ?
O003 N008 O004 125.34(13) . . ?
O003 N008 N006 118.67(12) . . ?
O004 N008 N006 115.93(12) . . ?
N005 C009 H00A 106.4(10) . . ?
N005 C009 H00B 111.3(10) . . ?
N006 C009 N005 111.92(11) . . ?
N006 C009 H00A 109.2(10) . . ?
N006 C009 H00B 106.6(10) . . ?
H00A C009 H00B 111.4(14) . . ?
N005 C00A N006 109.83(11) . 3_666 ?
N005 C00A H00C 110.9(10) . . ?
N005 C00A H00D 106.8(10) . . ?
N006 C00A H00C 109.0(10) 3_666 . ?
N006 C00A H00D 110.4(10) 3_666 . ?
H00C C00A H00D 109.9(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
