# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_cu_d8l17014_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1820611'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H4 N2 O5 Tb0.5, 0.25(Cl)'
_chemical_formula_sum            'C9 H6 Cl0.25 N2 O5 Tb0.50'
_chemical_formula_weight         310.48
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   54.8796(9)
_cell_length_b                   54.8796(9)
_cell_length_c                   54.8796(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     165285(8)
_cell_formula_units_Z            192
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.29
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.3237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1599 before and 0.1097 after correction. The Ratio of minimum to maximum transmission is 0.4297. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             28944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            223713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.298
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      173.01
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             6819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    ?
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0000097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1477P)²+232.0768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), N1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Tb1 Tb 0.39942(2) 0.500000 0.25405(2) 0.04517(19) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.31148(3) 0.0406(4) Uani 1 4 d S T P . .
O1 O 0.39047(9) 0.53032(7) 0.27963(7) 0.0695(11) Uani 1 1 d . . . . .
O3 O 0.47007(7) 0.57330(7) 0.26499(6) 0.0554(8) Uani 1 1 d . . . . .
O6 O 0.35523(13) 0.500000 0.25157(11) 0.0775(18) Uani 1 2 d S T P . .
O4 O 0.47183(8) 0.61147(9) 0.27782(8) 0.0816(15) Uani 1 1 d . . . . .
O2 O 0.36707(10) 0.54171(9) 0.31013(10) 0.110(2) Uani 1 1 d . . . . .
O5 O 0.43520(13) 0.500000 0.27798(10) 0.101(3) Uani 1 2 d S T P . .
C8 C 0.46153(11) 0.59110(11) 0.27752(9) 0.0623(14) Uani 1 1 d . . . . .
C7 C 0.42347(11) 0.56753(11) 0.28775(9) 0.0665(16) Uani 1 1 d . . . . .
H7 H 0.427736 0.555468 0.276092 0.080 Uiso 1 1 calc R . . . .
C1 C 0.38543(13) 0.54440(11) 0.29671(11) 0.0744(19) Uani 1 1 d . . . . .
C2 C 0.40191(13) 0.56555(13) 0.30095(12) 0.084(2) Uani 1 1 d . . . . .
C6 C 0.43857(13) 0.58722(12) 0.29180(11) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.43266(16) 0.60455(15) 0.30903(14) 0.122(4) Uani 1 1 d . . . . .
H5 H 0.443229 0.618006 0.311648 0.146 Uiso 1 1 calc R . . . .
N2 N 0.39402(17) 0.64127(17) 0.37295(18) 0.194(6) Uani 1 1 d . . . . .
N1 N 0.40801(17) 0.61992(17) 0.34042(17) 0.210(7) Uani 1 1 d . . . . .
H1 H 0.418650 0.631909 0.340179 0.252 Uiso 1 1 calc R . . . .
C3 C 0.39618(18) 0.58186(17) 0.31881(17) 0.141(5) Uani 1 1 d . . . . .
H3 H 0.382133 0.579435 0.328639 0.169 Uiso 1 1 calc R . . . .
C9 C 0.3910(2) 0.6215(2) 0.3581(2) 0.187(8) Uani 1 1 d . . . . .
C4 C 0.4113(2) 0.60248(19) 0.32263(19) 0.165(6) 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
Tb1 O1 2.232(4) . ?
Tb1 O1 2.232(3) 99_565 ?
Tb1 O3 2.456(4) 86 ?
Tb1 O3 2.456(4) 183_656 ?
Tb1 O6 2.429(7) . ?
Tb1 O4 2.409(4) 86 ?
Tb1 O4 2.409(4) 183_656 ?
Tb1 O5 2.362(6) . ?
Tb1 C8 2.780(5) 86 ?
Tb1 C8 2.780(5) 183_656 ?
O1 C1 1.246(7) . ?
O3 C8 1.283(6) . ?
O4 C8 1.253(7) . ?
O2 C1 1.257(7) . ?
C8 C6 1.499(7) . ?
C7 C2 1.391(8) . ?
C7 C6 1.380(7) . ?
C1 C2 1.490(7) . ?
C2 C3 1.364(8) . ?
C6 C5 1.380(8) . ?
C5 C4 1.393(9) . ?
N2 C9 1.309(9) 12_665 ?
N2 C9 1.366(8) . ?
N1 C9 1.349(8) . ?
N1 C4 1.379(8) . ?
C3 C4 1.420(8) . ?

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
O1 Tb1 O1 96.4(2) . 99_565 ?
O1 Tb1 O3 154.22(15) . 183_656 ?
O1 Tb1 O3 84.44(13) 99_565 183_656 ?
O1 Tb1 O3 84.44(13) . 86 ?
O1 Tb1 O3 154.22(15) 99_565 86 ?
O1 Tb1 O6 79.37(15) 99_565 . ?
O1 Tb1 O6 79.37(15) . . ?
O1 Tb1 O4 85.62(18) 99_565 183_656 ?
O1 Tb1 O4 151.68(17) 99_565 86 ?
O1 Tb1 O4 85.62(18) . 86 ?
O1 Tb1 O4 151.68(17) . 183_656 ?
O1 Tb1 O5 80.40(17) 99_565 . ?
O1 Tb1 O5 80.40(17) . . ?
O1 Tb1 C8 82.35(16) . 86 ?
O1 Tb1 C8 177.93(18) 99_565 86 ?
O1 Tb1 C8 177.93(17) . 183_656 ?
O1 Tb1 C8 82.36(16) 99_565 183_656 ?
O3 Tb1 O3 83.97(17) 86 183_656 ?
O3 Tb1 C8 97.40(16) 86 183_656 ?
O3 Tb1 C8 27.48(14) 86 86 ?
O3 Tb1 C8 27.48(14) 183_656 183_656 ?
O3 Tb1 C8 97.40(16) 183_656 86 ?
O6 Tb1 O3 125.79(12) . 86 ?
O6 Tb1 O3 125.79(12) . 183_656 ?
O6 Tb1 C8 98.74(15) . 86 ?
O6 Tb1 C8 98.74(15) . 183_656 ?
O4 Tb1 O3 105.76(16) 183_656 86 ?
O4 Tb1 O3 105.76(16) 86 183_656 ?
O4 Tb1 O3 54.08(13) 86 86 ?
O4 Tb1 O3 54.08(13) 183_656 183_656 ?
O4 Tb1 O6 73.24(15) 183_656 . ?
O4 Tb1 O6 73.24(15) 86 . ?
O4 Tb1 O4 79.8(2) 183_656 86 ?
O4 Tb1 C8 26.74(15) 86 86 ?
O4 Tb1 C8 94.67(17) 86 183_656 ?
O4 Tb1 C8 26.74(15) 183_656 183_656 ?
O4 Tb1 C8 94.67(17) 183_656 86 ?
O5 Tb1 O3 74.32(15) . 183_656 ?
O5 Tb1 O3 74.32(15) . 86 ?
O5 Tb1 O6 149.4(2) . . ?
O5 Tb1 O4 127.57(14) . 86 ?
O5 Tb1 O4 127.57(14) . 183_656 ?
O5 Tb1 C8 101.00(15) . 183_656 ?
O5 Tb1 C8 101.00(15) . 86 ?
C8 Tb1 C8 98.8(3) 183_656 86 ?
C1 O1 Tb1 169.9(5) . . ?
C8 O3 Tb1 90.5(3) . 86 ?
C8 O4 Tb1 93.4(3) . 86 ?
O3 C8 Tb1 62.0(3) . 86 ?
O3 C8 C6 118.6(5) . . ?
O4 C8 Tb1 59.9(3) . 86 ?
O4 C8 O3 121.4(5) . . ?
O4 C8 C6 119.9(5) . . ?
C6 C8 Tb1 172.2(5) . 86 ?
C6 C7 C2 119.2(5) . . ?
O1 C1 O2 123.1(5) . . ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 119.1(5) . . ?
C7 C2 C1 119.7(5) . . ?
C3 C2 C7 121.3(5) . . ?
C3 C2 C1 118.9(5) . . ?
C7 C6 C8 122.1(5) . . ?
C7 C6 C5 120.6(5) . . ?
C5 C6 C8 117.3(5) . . ?
C6 C5 C4 120.6(5) . . ?
C9 N2 C9 113.2(6) 12_665 . ?
C9 N1 C4 130.3(6) . . ?
C2 C3 C4 119.6(6) . . ?
N2 C9 N2 126.4(7) 6_566 . ?
N2 C9 N1 120.0(6) 6_566 . ?
N1 C9 N2 113.4(6) . . ?
C5 C4 C3 118.6(6) . . ?
N1 C4 C5 115.7(6) . . ?
N1 C4 C3 125.4(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
