# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_MCL12
_database_code_depnum_ccdc_archive 'CCDC 2017728'
loop_
_audit_author_name
_audit_author_address
'MIKHAIL MINYAEV'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT230_MCL12               
;
PROBLEM: Hirshfeld Test Diff for O --N. 6.7 s.u.
RESPONSE: This is due to short O..O inter- and intramolecular interactions.
;
_vrf_PLAT430_MCL12               
;
PROBLEM: Short Inter D...A Contact O ..O.
RESPONSE: This is an inherent property of the structure. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6 N12 O12, .5(C O2)'
_chemical_formula_sum            'C6.50 H6 N12 O13'
_chemical_formula_weight         460.23

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.61490(10)
_cell_length_b                   13.07830(10)
_cell_length_c                   23.3712(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2938.85(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      37.81

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   
;
 SADABS 2016/2 (Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 2015, 48, 3-10).
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-Ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            145739
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         36.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7114
_reflns_number_gt                6553
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_structure_solution    
;
SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_computing_structure_refinement  
;
SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_molecular_graphics    
;
SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_publication_material  
;
SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.8885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7114
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_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 0.69692(5) 0.42735(4) 0.25334(2) 0.01205(8) Uani 1 1 d . . . . .
O2 O 0.58529(6) 0.29222(4) 0.22259(2) 0.01584(9) Uani 1 1 d . . . . .
O3 O 0.45122(6) 0.11224(4) 0.26509(2) 0.01621(9) Uani 1 1 d . . . . .
O4 O 0.62842(6) 0.07401(4) 0.31899(3) 0.02050(10) Uani 1 1 d . . . . .
O5 O 0.87684(5) 0.21255(4) 0.37091(2) 0.01680(9) Uani 1 1 d . . . . .
O6 O 0.91219(5) 0.37551(5) 0.38408(3) 0.02058(11) Uani 1 1 d . . . . .
O7 O 0.70558(6) 0.50490(4) 0.48494(2) 0.01626(9) Uani 1 1 d . . . . .
O8 O 0.58971(6) 0.38910(4) 0.53260(2) 0.01513(9) Uani 1 1 d . . . . .
O9 O 0.30963(5) 0.25785(4) 0.50884(2) 0.01338(8) Uani 1 1 d . . . . .
O10 O 0.15642(5) 0.32248(4) 0.45038(2) 0.01252(8) Uani 1 1 d . . . . .
O11 O 0.17111(5) 0.51059(4) 0.36680(2) 0.01453(9) Uani 1 1 d . . . . .
O12 O 0.33821(6) 0.61007(4) 0.33712(2) 0.01531(9) Uani 1 1 d . . . . .
N1 N 0.49803(5) 0.38212(4) 0.29429(2) 0.00793(8) Uani 1 1 d . . . . .
N2 N 0.50238(5) 0.21289(4) 0.33911(2) 0.00874(8) Uani 1 1 d . . . . .
N3 N 0.69533(5) 0.31998(4) 0.36343(2) 0.00897(8) Uani 1 1 d . . . . .
N4 N 0.57550(5) 0.39256(4) 0.43789(2) 0.00942(8) Uani 1 1 d . . . . .
N5 N 0.37107(5) 0.29199(4) 0.41879(2) 0.00772(7) Uani 1 1 d . . . . .
N6 N 0.38902(5) 0.45193(4) 0.36872(2) 0.00806(8) Uani 1 1 d . . . . .
N7 N 0.60071(5) 0.36607(4) 0.25439(2) 0.00942(8) Uani 1 1 d . . . . .
N8 N 0.53070(6) 0.12727(4) 0.30454(2) 0.01215(9) Uani 1 1 d . . . . .
N9 N 0.84032(5) 0.30105(4) 0.37495(2) 0.01215(9) Uani 1 1 d . . . . .
N10 N 0.62922(6) 0.43011(4) 0.48858(2) 0.01038(8) Uani 1 1 d . . . . .
N11 N 0.27231(5) 0.29261(4) 0.46257(2) 0.00870(8) Uani 1 1 d . . . . .
N12 N 0.29157(6) 0.52998(4) 0.35527(2) 0.01008(8) Uani 1 1 d . . . . .
C1 C 0.41760(6) 0.29402(4) 0.31612(2) 0.00793(8) Uani 1 1 d . . . . .
H1 H 0.3584(12) 0.2672(8) 0.2874(5) 0.013(2) Uiso 1 1 d . . . . .
C2 C 0.33646(6) 0.34618(4) 0.36664(2) 0.00754(8) Uani 1 1 d . . . . .
H2 H 0.2377(12) 0.3448(9) 0.3611(5) 0.013(2) Uiso 1 1 d . . . . .
C3 C 0.59936(6) 0.23943(4) 0.38350(2) 0.00851(8) Uani 1 1 d . . . . .
H3 H 0.6476(12) 0.1806(9) 0.3937(5) 0.015(3) Uiso 1 1 d . . . . .
C4 C 0.51664(6) 0.28949(4) 0.43466(2) 0.00785(8) Uani 1 1 d . . . . .
H4 H 0.5277(12) 0.2531(9) 0.4696(5) 0.012(2) Uiso 1 1 d . . . . .
C5 C 0.52316(6) 0.45564(4) 0.34035(2) 0.00791(8) Uani 1 1 d . . . . .
H5 H 0.5430(12) 0.5223(9) 0.3259(5) 0.016(3) Uiso 1 1 d . . . . .
C6 C 0.64069(6) 0.41818(4) 0.38351(2) 0.00873(8) Uani 1 1 d . . . . .
H6 H 0.7115(12) 0.4681(9) 0.3865(5) 0.013(2) Uiso 1 1 d . . . . .
O13 O 0.00853(7) 0.56204(4) 0.46488(3) 0.02145(11) Uani 1 1 d . . . . .
C7 C 0.000000 0.500000 0.500000 0.01568(15) Uani 1 2 d S . P . .


_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 N7 1.2241(7) . ?
O2 N7 1.2277(7) . ?
O3 N8 1.2135(8) . ?
O4 N8 1.2174(8) . ?
O5 N9 1.2132(8) . ?
O6 N9 1.2130(8) . ?
O7 N10 1.2259(7) . ?
O8 N10 1.2210(7) . ?
O9 N11 1.2266(7) . ?
O10 N11 1.2146(7) . ?
O11 N12 1.2159(7) . ?
O12 N12 1.2158(7) . ?
N1 N7 1.3741(7) . ?
N1 C5 1.4636(7) . ?
N1 C1 1.4786(7) . ?
N2 N8 1.4075(7) . ?
N2 C3 1.4372(8) . ?
N2 C1 1.4419(8) . ?
N3 N9 1.4412(7) . ?
N3 C6 1.4648(8) . ?
N3 C3 1.4769(8) . ?
N4 N10 1.3825(7) . ?
N4 C6 1.4561(8) . ?
N4 C4 1.4639(8) . ?
N5 N11 1.3959(7) . ?
N5 C4 1.4483(7) . ?
N5 C2 1.4486(7) . ?
N6 N12 1.4208(7) . ?
N6 C5 1.4509(7) . ?
N6 C2 1.4732(8) . ?
C1 C2 1.5710(8) . ?
C1 H1 0.947(12) . ?
C2 H2 0.958(12) . ?
C3 C4 1.5783(8) . ?
C3 H3 0.930(12) . ?
C4 H4 0.952(11) . ?
C5 C6 1.5920(8) . ?
C5 H5 0.954(12) . ?
C6 H6 0.945(11) . ?
O13 C7 1.1570(6) . ?

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
N7 N1 C5 118.75(5) . . ?
N7 N1 C1 119.40(5) . . ?
C5 N1 C1 110.14(4) . . ?
N8 N2 C3 118.75(5) . . ?
N8 N2 C1 118.74(5) . . ?
C3 N2 C1 117.26(5) . . ?
N9 N3 C6 115.96(5) . . ?
N9 N3 C3 114.99(5) . . ?
C6 N3 C3 107.43(4) . . ?
N10 N4 C6 120.35(5) . . ?
N10 N4 C4 121.04(5) . . ?
C6 N4 C4 109.47(4) . . ?
N11 N5 C4 118.02(4) . . ?
N11 N5 C2 117.23(4) . . ?
C4 N5 C2 116.64(4) . . ?
N12 N6 C5 117.46(5) . . ?
N12 N6 C2 116.17(5) . . ?
C5 N6 C2 108.74(4) . . ?
O1 N7 O2 126.46(5) . . ?
O1 N7 N1 117.16(5) . . ?
O2 N7 N1 116.37(5) . . ?
O3 N8 O4 127.17(6) . . ?
O3 N8 N2 116.31(5) . . ?
O4 N8 N2 116.44(6) . . ?
O6 N9 O5 127.93(6) . . ?
O6 N9 N3 116.49(5) . . ?
O5 N9 N3 115.43(5) . . ?
O8 N10 O7 126.53(6) . . ?
O8 N10 N4 116.73(5) . . ?
O7 N10 N4 116.60(5) . . ?
O10 N11 O9 126.46(5) . . ?
O10 N11 N5 117.00(5) . . ?
O9 N11 N5 116.43(5) . . ?
O12 N12 O11 127.47(5) . . ?
O12 N12 N6 116.93(5) . . ?
O11 N12 N6 115.42(5) . . ?
N2 C1 N1 113.98(5) . . ?
N2 C1 C2 108.67(4) . . ?
N1 C1 C2 100.41(4) . . ?
N2 C1 H1 109.3(7) . . ?
N1 C1 H1 111.0(7) . . ?
C2 C1 H1 113.3(7) . . ?
N5 C2 N6 110.66(4) . . ?
N5 C2 C1 107.80(4) . . ?
N6 C2 C1 105.19(4) . . ?
N5 C2 H2 109.3(7) . . ?
N6 C2 H2 111.2(7) . . ?
C1 C2 H2 112.5(7) . . ?
N2 C3 N3 110.40(5) . . ?
N2 C3 C4 108.66(4) . . ?
N3 C3 C4 105.04(4) . . ?
N2 C3 H3 108.0(7) . . ?
N3 C3 H3 111.1(7) . . ?
C4 C3 H3 113.6(7) . . ?
N5 C4 N4 111.47(5) . . ?
N5 C4 C3 107.60(4) . . ?
N4 C4 C3 103.08(4) . . ?
N5 C4 H4 109.8(7) . . ?
N4 C4 H4 111.9(7) . . ?
C3 C4 H4 112.8(7) . . ?
N6 C5 N1 99.64(4) . . ?
N6 C5 C6 109.34(4) . . ?
N1 C5 C6 112.40(4) . . ?
N6 C5 H5 111.7(7) . . ?
N1 C5 H5 111.9(7) . . ?
C6 C5 H5 111.3(7) . . ?
N4 C6 N3 103.43(4) . . ?
N4 C6 C5 108.56(4) . . ?
N3 C6 C5 108.75(4) . . ?
N4 C6 H6 113.9(7) . . ?
N3 C6 H6 111.8(7) . . ?
C5 C6 H6 110.2(7) . . ?
O13 C7 O13 180.0 5_566 . ?

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
C5 N1 N7 O1 -13.14(8) . . . . ?
C1 N1 N7 O1 -152.61(5) . . . . ?
C5 N1 N7 O2 168.05(5) . . . . ?
C1 N1 N7 O2 28.58(8) . . . . ?
C3 N2 N8 O3 -174.86(5) . . . . ?
C1 N2 N8 O3 -21.14(8) . . . . ?
C3 N2 N8 O4 8.27(8) . . . . ?
C1 N2 N8 O4 161.99(6) . . . . ?
C6 N3 N9 O6 -21.03(8) . . . . ?
C3 N3 N9 O6 -147.52(6) . . . . ?
C6 N3 N9 O5 163.18(5) . . . . ?
C3 N3 N9 O5 36.69(7) . . . . ?
C6 N4 N10 O8 -164.66(5) . . . . ?
C4 N4 N10 O8 -21.22(8) . . . . ?
C6 N4 N10 O7 19.32(8) . . . . ?
C4 N4 N10 O7 162.77(5) . . . . ?
C4 N5 N11 O10 160.31(5) . . . . ?
C2 N5 N11 O10 12.62(7) . . . . ?
C4 N5 N11 O9 -23.35(7) . . . . ?
C2 N5 N11 O9 -171.04(5) . . . . ?
C5 N6 N12 O12 -23.60(8) . . . . ?
C2 N6 N12 O12 -154.80(5) . . . . ?
C5 N6 N12 O11 160.84(5) . . . . ?
C2 N6 N12 O11 29.63(7) . . . . ?
N8 N2 C1 N1 -98.99(6) . . . . ?
C3 N2 C1 N1 55.12(6) . . . . ?
N8 N2 C1 C2 149.96(5) . . . . ?
C3 N2 C1 C2 -55.94(6) . . . . ?
N7 N1 C1 N2 54.23(7) . . . . ?
C5 N1 C1 N2 -88.40(5) . . . . ?
N7 N1 C1 C2 170.22(5) . . . . ?
C5 N1 C1 C2 27.58(5) . . . . ?
N11 N5 C2 N6 92.91(6) . . . . ?
C4 N5 C2 N6 -55.22(6) . . . . ?
N11 N5 C2 C1 -152.56(5) . . . . ?
C4 N5 C2 C1 59.31(6) . . . . ?
N12 N6 C2 N5 -129.44(5) . . . . ?
C5 N6 C2 N5 95.39(5) . . . . ?
N12 N6 C2 C1 114.39(5) . . . . ?
C5 N6 C2 C1 -20.78(5) . . . . ?
N2 C1 C2 N5 -2.12(6) . . . . ?
N1 C1 C2 N5 -122.00(5) . . . . ?
N2 C1 C2 N6 116.00(5) . . . . ?
N1 C1 C2 N6 -3.89(5) . . . . ?
N8 N2 C3 N3 96.76(6) . . . . ?
C1 N2 C3 N3 -57.34(6) . . . . ?
N8 N2 C3 C4 -148.55(5) . . . . ?
C1 N2 C3 C4 57.35(6) . . . . ?
N9 N3 C3 N2 -132.46(5) . . . . ?
C6 N3 C3 N2 96.79(5) . . . . ?
N9 N3 C3 C4 110.58(5) . . . . ?
C6 N3 C3 C4 -20.17(6) . . . . ?
N11 N5 C4 N4 -93.34(6) . . . . ?
C2 N5 C4 N4 54.54(6) . . . . ?
N11 N5 C4 C3 154.34(5) . . . . ?
C2 N5 C4 C3 -57.78(6) . . . . ?
N10 N4 C4 N5 118.77(6) . . . . ?
C6 N4 C4 N5 -94.27(5) . . . . ?
N10 N4 C4 C3 -126.09(5) . . . . ?
C6 N4 C4 C3 20.88(6) . . . . ?
N2 C3 C4 N5 -0.43(6) . . . . ?
N3 C3 C4 N5 117.71(5) . . . . ?
N2 C3 C4 N4 -118.33(5) . . . . ?
N3 C3 C4 N4 -0.19(5) . . . . ?
N12 N6 C5 N1 -98.10(5) . . . . ?
C2 N6 C5 N1 36.42(5) . . . . ?
N12 N6 C5 C6 143.91(5) . . . . ?
C2 N6 C5 C6 -81.57(5) . . . . ?
N7 N1 C5 N6 176.83(5) . . . . ?
C1 N1 C5 N6 -40.26(5) . . . . ?
N7 N1 C5 C6 -67.49(6) . . . . ?
C1 N1 C5 C6 75.42(6) . . . . ?
N10 N4 C6 N3 113.49(5) . . . . ?
C4 N4 C6 N3 -33.74(6) . . . . ?
N10 N4 C6 C5 -131.12(5) . . . . ?
C4 N4 C6 C5 81.65(5) . . . . ?
N9 N3 C6 N4 -97.37(5) . . . . ?
C3 N3 C6 N4 32.83(6) . . . . ?
N9 N3 C6 C5 147.38(5) . . . . ?
C3 N3 C6 C5 -82.42(5) . . . . ?
N6 C5 C6 N4 -0.25(6) . . . . ?
N1 C5 C6 N4 -109.92(5) . . . . ?
N6 C5 C6 N3 111.63(5) . . . . ?
N1 C5 C6 N3 1.96(6) . . . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060

