# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_27jana_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2441109'
loop_
_audit_author_name
_audit_author_address
Srinivas
;IIT Kanpur
India
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2025-02-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H7 N7'
_chemical_formula_sum            'C5 H7 N7'
_chemical_formula_weight         165.18
_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'

_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                   6.9060(3)
_cell_length_b                   12.1450(6)
_cell_length_c                   15.9930(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1341.39(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8188.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear grayish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1587
_reflns_number_total             1690
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.100
_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)+(0.0519P)²+1.2199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1A
 0.89 with sigma of 0.02
 N1-H1B
 0.89 with sigma of 0.02
 N7-H7A
 0.89 with sigma of 0.02
 N7-H7B
 0.89 with sigma of 0.02
 H1A-H1B
 1.5 with sigma of 0.04
 C1-H1A = C1-H1B
 2 with sigma of 0.04
 H7A-H7B
 1.5 with sigma of 0.04
 N6-H7A = N6-H7B
 2 with sigma of 0.04
2.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N4 N 0.63063(17) 0.68844(9) 0.21479(7) 0.0096(3) Uani 1 1 d . . . . .
N2 N 0.61316(17) 0.74112(10) 0.08379(7) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.56308(18) 0.83066(10) 0.13376(7) 0.0128(3) Uani 1 1 d . . . . .
N5 N 0.65911(18) 0.62316(10) 0.28483(7) 0.0107(3) Uani 1 1 d . . . . .
N6 N 0.64443(18) 0.62436(10) 0.42889(7) 0.0126(3) Uani 1 1 d D . . . .
H6 H 0.609449 0.658324 0.475092 0.015 Uiso 1 1 calc R U . . .
N7 N 0.71922(18) 0.51636(10) 0.43438(7) 0.0128(3) Uani 1 1 d D . . . .
H7A H 0.833(2) 0.5155(15) 0.4067(12) 0.019 Uiso 1 1 d D U . . .
H7B H 0.636(2) 0.4688(14) 0.4100(12) 0.019 Uiso 1 1 d D U . . .
N1 N 0.69079(18) 0.55071(9) 0.11085(7) 0.0120(3) Uani 1 1 d D . . . .
H1A H 0.726(3) 0.5414(15) 0.0570(9) 0.018 Uiso 1 1 d D U . . .
H1B H 0.771(3) 0.5154(14) 0.1445(11) 0.018 Uiso 1 1 d D U . . .
C1 C 0.65177(19) 0.65698(11) 0.13351(8) 0.0104(3) Uani 1 1 d D . . . .
C2 C 0.5753(2) 0.79724(11) 0.21202(8) 0.0109(3) Uani 1 1 d . . . . .
C5 C 0.62484(19) 0.67725(11) 0.35507(8) 0.0105(3) Uani 1 1 d . . . . .
C3 C 0.5397(2) 0.85139(11) 0.28933(8) 0.0126(3) Uani 1 1 d . . . . .
H3 H 0.500674 0.926353 0.291213 0.015 Uiso 1 1 calc R U . . .
C4 C 0.5636(2) 0.79207(11) 0.35993(8) 0.0123(3) Uani 1 1 d . . . . .
H4 H 0.540568 0.825101 0.412847 0.015 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
N4 N5 1.3863(15) . ?
N4 C1 1.3627(16) . ?
N4 C2 1.3762(17) . ?
N2 N3 1.3931(16) . ?
N2 C1 1.3220(17) . ?
N3 C2 1.3185(17) . ?
N5 C5 1.3228(17) . ?
N6 H6 0.8800 . ?
N6 N7 1.4125(16) . ?
N6 C5 1.3508(17) . ?
N7 H7A 0.902(14) . ?
N7 H7B 0.903(14) . ?
N1 H1A 0.902(14) . ?
N1 H1B 0.882(14) . ?
N1 C1 1.3674(17) . ?
C2 C3 1.4219(18) . ?
C5 C4 1.4592(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3494(19) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N4 N5 126.53(11) . . ?
C1 N4 C2 105.56(11) . . ?
C2 N4 N5 127.91(11) . . ?
C1 N2 N3 107.97(11) . . ?
C2 N3 N2 106.76(11) . . ?
C5 N5 N4 112.14(11) . . ?
N7 N6 H6 118.9 . . ?
C5 N6 H6 118.9 . . ?
C5 N6 N7 122.18(11) . . ?
N6 N7 H7A 107.4(12) . . ?
N6 N7 H7B 109.6(12) . . ?
H7A N7 H7B 109.5(16) . . ?
H1A N1 H1B 110.7(17) . . ?
C1 N1 H1A 115.1(12) . . ?
C1 N1 H1B 114.9(12) . . ?
N4 C1 N1 122.59(12) . . ?
N2 C1 N4 109.60(12) . . ?
N2 C1 N1 127.59(12) . . ?
N4 C2 C3 117.65(12) . . ?
N3 C2 N4 110.11(12) . . ?
N3 C2 C3 132.22(13) . . ?
N5 C5 N6 119.22(12) . . ?
N5 C5 C4 124.86(12) . . ?
N6 C5 C4 115.91(12) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.36(12) . . ?
C4 C3 H3 121.3 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.07(12) . . ?
C3 C4 H4 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 N5 C5 N6 179.34(12) . . . . ?
N4 N5 C5 C4 0.15(19) . . . . ?
N4 C2 C3 C4 0.3(2) . . . . ?
N2 N3 C2 N4 -0.38(15) . . . . ?
N2 N3 C2 C3 -179.23(15) . . . . ?
N3 N2 C1 N4 -0.60(15) . . . . ?
N3 N2 C1 N1 173.96(13) . . . . ?
N3 C2 C3 C4 179.03(15) . . . . ?
N5 N4 C1 N2 -179.78(12) . . . . ?
N5 N4 C1 N1 5.3(2) . . . . ?
N5 N4 C2 N3 -179.83(12) . . . . ?
N5 N4 C2 C3 -0.8(2) . . . . ?
N5 C5 C4 C3 -0.6(2) . . . . ?
N6 C5 C4 C3 -179.82(13) . . . . ?
N7 N6 C5 N5 6.6(2) . . . . ?
N7 N6 C5 C4 -174.19(12) . . . . ?
C1 N4 N5 C5 -179.26(12) . . . . ?
C1 N4 C2 N3 0.02(16) . . . . ?
C1 N4 C2 C3 179.06(12) . . . . ?
C1 N2 N3 C2 0.60(15) . . . . ?
C2 N4 N5 C5 0.6(2) . . . . ?
C2 N4 C1 N2 0.36(15) . . . . ?
C2 N4 C1 N1 -174.52(13) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?

_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_9octb_0m_a_ccdc_2441110
_database_code_depnum_ccdc_archive 'CCDC 2441110'
loop_
_audit_author_name
_audit_author_address
Srinivas
;IIT Kanpur
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_9octb_0m_a_ccdc_2441110 
;
PROBLEM: Short Inter D...A Contact  O2       ..O8A      .       2.83 Ang.
RESPONSE: This structure exhibits several short O...O contacts, which are believed to arise from potential disorder in the NO~2~ groups of the trinitromethyl moiety.
;
_vrf_PLAT430_9octb_0m_a_ccdc_2441110_2 
;
PROBLEM: Short Inter D...A Contact  O3       ..O10      .       2.87 Ang.
RESPONSE: This structure exhibits several short O...O contacts, which are believed to arise from potential disorder in the NO~2~ groups of the trinitromethyl moiety.
;
_vrf_PLAT431_9octb_0m_a_ccdc_2441110 
;
PROBLEM: Short Inter HL..A Contact  Cl1      ..N4       .       3.18 Ang.
RESPONSE: This structure exhibits several short O...O contacts, which are believed to arise from potential disorder in the NO~2~ groups of the trinitromethyl moiety.
;
# Added during the CSD deposition process: Wednesday 14 May 2025 07:07 PM
# end Validation Reply Form

_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H2 Cl N7 O6'
_chemical_formula_sum            'C6 H2 Cl N7 O6'
_chemical_formula_weight         303.60
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_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                   9.1720(8)
_cell_length_b                   9.4996(9)
_cell_length_c                   13.2063(12)
_cell_angle_alpha                104.376(3)
_cell_angle_beta                 97.790(2)
_cell_angle_gamma                102.786(2)
_cell_volume                     1064.67(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8490.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22321
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4540
_reflns_number_total             5319
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.153
_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)+(0.0162P)²+0.9963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N13, N13A}
3. Restrained distances
 N14-C12 \\sim N14A-C12 \\sim N12A-C12 \\sim N12-C12 \\sim N13A-C12 \\sim
N13-C12
 with sigma of 0.01
 O9-C12 \\sim O9A-C12 \\sim C12-O014 \\sim C12-O0 \\sim C12-O8 \\sim C12-O8A
\\sim O11-C12 \\sim O11A-C12
 \\sim O10-C12 \\sim O10A-C12 \\sim O12-C12 \\sim O12A-C12
 with sigma of 0.04
 O8A-N12A \\sim O8-N12 \\sim O9A-N12A \\sim O9-N12 \\sim O10A-N13A \\sim
O10-N13 \\sim O11-N13 \\sim O11A-
 N13A \\sim O0-N14A \\sim O12A-N14A \\sim O12-N14 \\sim O014-N14
 with sigma of 0.01
 O11-O10 \\sim O11A-O10A \\sim O12-O014 \\sim O12A-O0 \\sim O9-O8 \\sim O9A-O8A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(N12A) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N13) = Uanis(N13A)
Uanis(N12A) = Uanis(N12)
Uanis(O9A) = Uanis(O9)
Uanis(O11) = Uanis(O11A)
5. Others
 Sof(N14A)=Sof(O12A)=Sof(O0)=Sof(O8A)=Sof(N12A)=Sof(O9A)=Sof(N13A)=Sof(O10A)=
 Sof(O11A)=1-FVAR(1)
 Sof(O9)=Sof(O12)=Sof(N13)=Sof(O11)=Sof(N12)=Sof(O10)=Sof(N14)=Sof(O8)=
 Sof(O014)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.30139(4) 0.79875(5) 0.42785(3) 0.01825(9) Uani 1 1 d . . . . .
Cl2 Cl 0.13735(5) 0.48626(6) 1.16777(4) 0.02953(11) Uani 1 1 d . . . . .
O1 O 0.77658(13) 0.93024(13) 0.67165(10) 0.0194(2) Uani 1 1 d . . . . .
O4 O 0.68125(14) 0.50127(13) 0.46808(10) 0.0215(3) Uani 1 1 d . . . . .
O6 O 0.97612(14) 0.54207(14) 0.60505(10) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.65553(14) 0.57274(15) 0.63352(10) 0.0235(3) Uani 1 1 d . . . . .
O5 O 1.11348(14) 0.76820(15) 0.62136(12) 0.0297(3) Uani 1 1 d . . . . .
O9 O 0.445(2) 0.7432(19) 0.7141(6) 0.0237(14) Uani 0.536(3) 1 d D . P A 1
N2 N 0.72113(14) 0.81474(15) 0.43807(10) 0.0130(3) Uani 1 1 d . . . . .
N1 N 0.58011(15) 0.78796(15) 0.46298(11) 0.0138(3) Uani 1 1 d . . . . .
N7 N 0.71368(15) 0.58556(15) 0.55788(11) 0.0156(3) Uani 1 1 d . . . . .
N9 N 0.22432(16) 0.73934(15) 0.99059(12) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.91091(16) 0.87550(16) 0.35631(12) 0.0186(3) Uani 1 1 d . . . . .
N5 N 0.99448(15) 0.67181(16) 0.60288(11) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.96177(16) 0.81972(16) 0.43668(12) 0.0182(3) Uani 1 1 d . . . . .
N6 N 0.84439(16) 0.83711(16) 0.68159(11) 0.0188(3) Uani 1 1 d . . . . .
N8 N 0.22768(16) 0.62672(15) 1.03681(11) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.9048(2) 0.82041(17) 0.76406(11) 0.0398(4) Uani 1 1 d . . . . .
O12 O 0.5478(12) 0.7567(7) 1.0581(5) 0.0284(13) Uani 0.536(3) 1 d D . P A 1
N13 N 0.35764(17) 0.53942(18) 0.81004(13) 0.0258(3) Uani 0.536(3) 1 d D . P A 1
O11 O 0.2206(5) 0.5115(6) 0.7843(5) 0.0293(9) Uani 0.536(3) 1 d D . P A 1
N11 N 0.27095(17) 0.89028(19) 0.89048(15) 0.0287(4) Uani 1 1 d . . . . .
N10 N 0.16411(17) 0.93137(17) 0.94572(15) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.48245(18) 0.82725(17) 0.40200(13) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.84802(17) 0.78490(18) 0.48503(13) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.76558(18) 0.87234(18) 0.35796(13) 0.0149(3) Uani 1 1 d . . . . .
N12 N 0.4855(4) 0.8051(4) 0.8091(3) 0.0169(7) Uani 0.536(3) 1 d D U P A 1
C2 C 0.51346(19) 0.89353(18) 0.31822(13) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.435421 0.921196 0.278812 0.020 Uiso 1 1 calc R U . . .
C3 C 0.65485(19) 0.91629(18) 0.29580(13) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.679014 0.959904 0.240725 0.020 Uiso 1 1 calc R U . . .
C7 C 0.13952(19) 0.62576(19) 1.10634(13) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.85074(17) 0.72363(18) 0.57758(13) 0.0148(3) Uani 1 1 d . . . . .
O10 O 0.4402(4) 0.4722(4) 0.7561(3) 0.0264(7) Uani 0.536(3) 1 d D . P A 1
C10 C 0.13664(19) 0.84002(18) 1.00632(15) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.0429(2) 0.8322(2) 1.08220(16) 0.0246(4) Uani 1 1 d . . . . .
H9 H -0.020217 0.898749 1.096514 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0466(2) 0.7263(2) 1.13358(15) 0.0242(4) Uani 1 1 d . . . . .
H8 H -0.011698 0.718805 1.187140 0.029 Uiso 1 1 calc R U . . .
C11 C 0.30629(19) 0.7758(2) 0.91835(16) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.42250(19) 0.7041(2) 0.87942(13) 0.0231(4) Uani 1 1 d D . . . .
N14 N 0.5666(4) 0.7313(4) 0.9672(3) 0.0167(7) Uani 0.536(3) 1 d D . P A 1
O8 O 0.5718(3) 0.9309(3) 0.85191(18) 0.0212(6) Uani 0.536(3) 1 d D . P A 1
O014 O 0.6812(3) 0.7173(3) 0.9336(2) 0.0275(6) Uani 0.536(3) 1 d D . P A 1
N14A N 0.5219(5) 0.6791(5) 0.9740(3) 0.0209(9) Uani 0.464(3) 1 d D . P A 2
O12A O 0.5610(14) 0.7939(7) 1.0476(6) 0.0292(16) Uani 0.464(3) 1 d D . P A 2
O0 O 0.5563(4) 0.5623(4) 0.9701(3) 0.0391(9) Uani 0.464(3) 1 d D . P A 2
O8A O 0.6466(4) 0.8375(4) 0.8568(3) 0.0441(11) Uani 0.464(3) 1 d D . P A 2
N12A N 0.5168(4) 0.7736(5) 0.8104(4) 0.0169(7) Uani 0.464(3) 1 d D U P A 2
O9A O 0.448(3) 0.767(2) 0.7236(7) 0.0237(14) Uani 0.464(3) 1 d D . P A 2
N13A N 0.35764(17) 0.53942(18) 0.81004(13) 0.0258(3) Uani 0.464(3) 1 d D . P A
2
O10A O 0.4534(5) 0.4757(5) 0.8055(3) 0.0293(9) Uani 0.464(3) 1 d D . P A 2
O11A O 0.2238(6) 0.4696(7) 0.7994(7) 0.0293(9) Uani 0.464(3) 1 d D . P A 2


_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 C1 1.7171(16) . ?
Cl2 C7 1.7149(17) . ?
O1 N6 1.2107(18) . ?
O4 N7 1.2098(18) . ?
O6 N5 1.2146(18) . ?
O3 N7 1.2138(18) . ?
O5 N5 1.2099(18) . ?
O9 N12 1.211(7) . ?
N2 N1 1.3628(17) . ?
N2 C5 1.363(2) . ?
N2 C4 1.3749(19) . ?
N1 C1 1.301(2) . ?
N7 C6 1.543(2) . ?
N9 N8 1.3608(18) . ?
N9 C10 1.375(2) . ?
N9 C11 1.356(2) . ?
N3 N4 1.371(2) . ?
N3 C4 1.330(2) . ?
N5 C6 1.530(2) . ?
N4 C5 1.319(2) . ?
N6 O2 1.2164(19) . ?
N6 C6 1.538(2) . ?
N8 C7 1.304(2) . ?
O12 N14 1.208(5) . ?
N13 O11 1.207(4) . ?
N13 O10 1.274(3) . ?
N13 C12 1.539(2) . ?
N11 N10 1.366(2) . ?
N11 C11 1.321(2) . ?
N10 C10 1.327(2) . ?
C1 C2 1.433(2) . ?
C5 C6 1.478(2) . ?
C4 C3 1.418(2) . ?
N12 C12 1.568(4) . ?
N12 O8 1.225(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(2) . ?
C3 H3 0.9500 . ?
C7 C8 1.429(2) . ?
C10 C9 1.411(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.350(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.470(2) . ?
C12 N14 1.563(3) . ?
C12 N14A 1.543(4) . ?
C12 N12A 1.509(5) . ?
C12 N13A 1.539(2) . ?
N14 O014 1.216(4) . ?
N14A O12A 1.213(6) . ?
N14A O0 1.210(4) . ?
O0 O0 1.799(7) 2_667 ?
O8A N12A 1.208(5) . ?
N12A O9A 1.209(7) . ?
N13A O10A 1.172(4) . ?
N13A O11A 1.230(5) . ?

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
N1 N2 C4 127.87(13) . . ?
C5 N2 N1 127.31(13) . . ?
C5 N2 C4 104.79(13) . . ?
C1 N1 N2 112.30(13) . . ?
O4 N7 O3 128.48(15) . . ?
O4 N7 C6 114.47(13) . . ?
O3 N7 C6 117.01(14) . . ?
N8 N9 C10 127.61(14) . . ?
C11 N9 N8 127.32(14) . . ?
C11 N9 C10 105.08(14) . . ?
C4 N3 N4 107.06(13) . . ?
O6 N5 C6 117.00(13) . . ?
O5 N5 O6 127.97(14) . . ?
O5 N5 C6 114.99(13) . . ?
C5 N4 N3 108.01(13) . . ?
O1 N6 O2 127.73(15) . . ?
O1 N6 C6 116.04(13) . . ?
O2 N6 C6 116.21(13) . . ?
C7 N8 N9 111.92(14) . . ?
O11 N13 O10 124.0(4) . . ?
O11 N13 C12 109.8(3) . . ?
O10 N13 C12 120.5(2) . . ?
C11 N11 N10 108.05(15) . . ?
C10 N10 N11 107.22(14) . . ?
N1 C1 Cl1 115.72(12) . . ?
N1 C1 C2 126.08(14) . . ?
C2 C1 Cl1 118.18(12) . . ?
N2 C5 C6 122.57(13) . . ?
N4 C5 N2 110.25(14) . . ?
N4 C5 C6 127.18(14) . . ?
N2 C4 C3 117.12(14) . . ?
N3 C4 N2 109.89(14) . . ?
N3 C4 C3 132.99(15) . . ?
O9 N12 C12 113.4(10) . . ?
O9 N12 O8 126.8(10) . . ?
O8 N12 C12 119.8(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.36(15) . . ?
C3 C2 H2 120.3 . . ?
C4 C3 H3 121.4 . . ?
C2 C3 C4 117.21(14) . . ?
C2 C3 H3 121.4 . . ?
N8 C7 Cl2 114.62(13) . . ?
N8 C7 C8 126.52(16) . . ?
C8 C7 Cl2 118.86(13) . . ?
N5 C6 N7 106.55(12) . . ?
N5 C6 N6 105.62(12) . . ?
N6 C6 N7 106.30(12) . . ?
C5 C6 N7 111.31(13) . . ?
C5 C6 N5 112.86(13) . . ?
C5 C6 N6 113.67(13) . . ?
N9 C10 C9 117.53(16) . . ?
N10 C10 N9 109.63(16) . . ?
N10 C10 C9 132.80(16) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 C10 117.23(16) . . ?
C8 C9 H9 121.4 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.10(17) . . ?
C9 C8 H8 120.5 . . ?
N9 C11 C12 125.59(15) . . ?
N11 C11 N9 110.02(15) . . ?
N11 C11 C12 124.34(16) . . ?
N13 C12 N12 109.67(18) . . ?
N13 C12 N14 114.43(19) . . ?
C11 C12 N13 113.96(14) . . ?
C11 C12 N12 101.01(17) . . ?
C11 C12 N14 113.84(18) . . ?
C11 C12 N14A 109.3(2) . . ?
C11 C12 N12A 117.9(2) . . ?
C11 C12 N13A 113.96(14) . . ?
N14 C12 N12 102.2(2) . . ?
N12A C12 N14A 112.4(3) . . ?
N12A C12 N13A 102.3(2) . . ?
N13A C12 N14A 99.33(19) . . ?
O12 N14 C12 116.1(6) . . ?
O12 N14 O014 128.9(6) . . ?
O014 N14 C12 114.9(3) . . ?
O12A N14A C12 109.3(6) . . ?
O0 N14A C12 123.2(3) . . ?
O0 N14A O12A 127.5(6) . . ?
N14A O0 O0 115.5(4) . 2_667 ?
O8A N12A C12 112.4(4) . . ?
O8A N12A O9A 131.4(14) . . ?
O9A N12A C12 115.9(13) . . ?
O10A N13A C12 111.0(2) . . ?
O10A N13A O11A 120.3(4) . . ?
O11A N13A C12 122.4(4) . . ?

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
Cl1 C1 C2 C3 -179.58(13) . . . . ?
Cl2 C7 C8 C9 -177.19(14) . . . . ?
O1 N6 C6 N7 -92.80(16) . . . . ?
O1 N6 C6 N5 154.26(13) . . . . ?
O1 N6 C6 C5 30.00(19) . . . . ?
O4 N7 C6 N5 -83.88(15) . . . . ?
O4 N7 C6 N6 163.82(12) . . . . ?
O4 N7 C6 C5 39.55(18) . . . . ?
O6 N5 C6 N7 -1.47(18) . . . . ?
O6 N5 C6 N6 111.30(15) . . . . ?
O6 N5 C6 C5 -123.93(15) . . . . ?
O3 N7 C6 N5 94.12(15) . . . . ?
O3 N7 C6 N6 -18.19(17) . . . . ?
O3 N7 C6 C5 -142.46(14) . . . . ?
O5 N5 C6 N7 -179.46(14) . . . . ?
O5 N5 C6 N6 -66.69(17) . . . . ?
O5 N5 C6 C5 58.08(19) . . . . ?
O9 N12 C12 N13 13.9(11) . . . . ?
O9 N12 C12 C11 -106.7(11) . . . . ?
O9 N12 C12 N14 135.7(11) . . . . ?
N2 N1 C1 Cl1 -179.64(11) . . . . ?
N2 N1 C1 C2 -0.9(2) . . . . ?
N2 C5 C6 N7 49.4(2) . . . . ?
N2 C5 C6 N5 169.13(14) . . . . ?
N2 C5 C6 N6 -70.61(19) . . . . ?
N2 C4 C3 C2 -2.0(2) . . . . ?
N1 N2 C5 N4 177.14(14) . . . . ?
N1 N2 C5 C6 -3.4(2) . . . . ?
N1 N2 C4 N3 -177.27(14) . . . . ?
N1 N2 C4 C3 3.1(2) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
N9 N8 C7 Cl2 179.82(11) . . . . ?
N9 N8 C7 C8 0.6(2) . . . . ?
N9 C10 C9 C8 0.0(3) . . . . ?
N9 C11 C12 N13 68.1(2) . . . . ?
N9 C11 C12 N12 -174.4(2) . . . . ?
N9 C11 C12 N14 -65.6(3) . . . . ?
N9 C11 C12 N14A -42.0(3) . . . . ?
N9 C11 C12 N12A -171.9(3) . . . . ?
N9 C11 C12 N13A 68.1(2) . . . . ?
N3 N4 C5 N2 0.60(19) . . . . ?
N3 N4 C5 C6 -178.79(15) . . . . ?
N3 C4 C3 C2 178.48(18) . . . . ?
N4 N3 C4 N2 -0.22(18) . . . . ?
N4 N3 C4 C3 179.28(17) . . . . ?
N4 C5 C6 N7 -131.29(17) . . . . ?
N4 C5 C6 N5 -11.5(2) . . . . ?
N4 C5 C6 N6 108.72(18) . . . . ?
N8 N9 C10 N10 -179.13(16) . . . . ?
N8 N9 C10 C9 2.9(3) . . . . ?
N8 N9 C11 N11 179.09(16) . . . . ?
N8 N9 C11 C12 -3.3(3) . . . . ?
N8 C7 C8 C9 2.0(3) . . . . ?
O2 N6 C6 N7 85.50(17) . . . . ?
O2 N6 C6 N5 -27.44(19) . . . . ?
O2 N6 C6 C5 -151.70(16) . . . . ?
N13 C12 N14 O12 -107.9(5) . . . . ?
N13 C12 N14 O014 69.0(4) . . . . ?
O11 N13 C12 N12 -98.9(3) . . . . ?
O11 N13 C12 C11 13.5(3) . . . . ?
O11 N13 C12 N14 146.9(3) . . . . ?
N11 N10 C10 N9 -0.3(2) . . . . ?
N11 N10 C10 C9 177.2(2) . . . . ?
N11 C11 C12 N13 -114.6(2) . . . . ?
N11 C11 C12 N12 2.8(3) . . . . ?
N11 C11 C12 N14 111.6(2) . . . . ?
N11 C11 C12 N14A 135.3(3) . . . . ?
N11 C11 C12 N12A 5.3(3) . . . . ?
N11 C11 C12 N13A -114.6(2) . . . . ?
N10 N11 C11 N9 0.4(2) . . . . ?
N10 N11 C11 C12 -177.23(18) . . . . ?
N10 C10 C9 C8 -177.3(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C5 N2 N1 C1 -179.00(15) . . . . ?
C5 N2 C4 N3 0.57(18) . . . . ?
C5 N2 C4 C3 -179.03(14) . . . . ?
C4 N2 N1 C1 -1.6(2) . . . . ?
C4 N2 C5 N4 -0.72(18) . . . . ?
C4 N2 C5 C6 178.71(15) . . . . ?
C4 N3 N4 C5 -0.23(18) . . . . ?
N12 C12 N14 O12 133.6(5) . . . . ?
N12 C12 N14 O014 -49.5(4) . . . . ?
O10 N13 C12 N12 55.4(3) . . . . ?
O10 N13 C12 C11 167.8(2) . . . . ?
O10 N13 C12 N14 -58.8(3) . . . . ?
C10 N9 N8 C7 -3.2(2) . . . . ?
C10 N9 C11 N11 -0.5(2) . . . . ?
C10 N9 C11 C12 177.05(18) . . . . ?
C10 C9 C8 C7 -2.2(3) . . . . ?
C11 N9 N8 C7 177.32(17) . . . . ?
C11 N9 C10 N10 0.5(2) . . . . ?
C11 N9 C10 C9 -177.45(16) . . . . ?
C11 N11 N10 C10 -0.1(2) . . . . ?
C11 C12 N14 O12 25.6(5) . . . . ?
C11 C12 N14 O014 -157.5(3) . . . . ?
C11 C12 N14A O12A -47.6(6) . . . . ?
C11 C12 N14A O0 134.6(4) . . . . ?
C11 C12 N12A O8A 107.5(4) . . . . ?
C11 C12 N12A O9A -66.6(11) . . . . ?
C11 C12 N13A O10A -160.6(3) . . . . ?
C11 C12 N13A O11A -8.4(4) . . . . ?
C12 N14A O0 O0 -99.6(5) . . . 2_667 ?
O8 N12 C12 N13 -163.5(3) . . . . ?
O8 N12 C12 C11 75.9(3) . . . . ?
O8 N12 C12 N14 -41.7(4) . . . . ?
N14A C12 N12A O8A -21.0(5) . . . . ?
N14A C12 N12A O9A 164.9(11) . . . . ?
N14A C12 N13A O10A -44.6(3) . . . . ?
N14A C12 N13A O11A 107.6(4) . . . . ?
O12A N14A O0 O0 83.0(9) . . . 2_667 ?
N12A C12 N14A O12A 85.3(6) . . . . ?
N12A C12 N14A O0 -92.6(5) . . . . ?
N12A C12 N13A O10A 71.0(3) . . . . ?
N12A C12 N13A O11A -136.8(4) . . . . ?
N13A C12 N14A O12A -167.2(6) . . . . ?
N13A C12 N14A O0 15.0(5) . . . . ?
N13A C12 N12A O8A -126.6(4) . . . . ?
N13A C12 N12A O9A 59.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
