# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_js1120j
_database_code_depnum_ccdc_archive 'CCDC 2106963'
loop_
_audit_author_name
_audit_author_address
'Ajay Kumar Chinnam'
;University of Idaho
United States of America
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C3 N6 O7)'
_chemical_formula_sum            'C6 N12 O14'
_chemical_formula_weight         464.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6N12O14
_chemical_oxdiff_usercomment     A93
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'
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'

_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                   5.92194(16)
_cell_length_b                   11.2781(3)
_cell_length_c                   12.7041(4)
_cell_angle_alpha                106.137(2)
_cell_angle_beta                 92.992(2)
_cell_angle_gamma                92.277(2)
_cell_volume                     812.64(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3970
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6120
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -2 0.0315
0 -7 2 0.0409
-4 0 2 0.1117
0 7 -2 0.0449
0 0 1 0.0076
0 0 -1 0.0076

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.7609 0.3455 -2.1067 -0.7208 0.4427 0.5333
0.3693 -7.3019 1.9067 -0.4672 0.2850 -0.8369
-3.7712 0.4974 1.8693 0.7684 -0.4717 -0.4324
0.0281 7.3105 -2.1213 0.3895 -0.2373 0.8899
0.0000 0.0000 1.0000 0.0844 0.0939 -0.0085
-0.0000 -0.0000 -1.0000 -0.0844 -0.0939 0.0085

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.819
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 105.00   0.50    0.69    --   47.45-144.00-158.00   70
  2  ω     84.00 109.00   0.50    2.75    --  106.49-144.00-158.00   50
  3  ω     68.00  94.00   0.50    2.75    --  106.49 -94.00-150.00   52
  4  ω     61.00 103.00   0.50    2.75    --  106.49 -94.00-120.00   84
  5  ω     59.00 102.00   0.50    2.75    --  106.49 -94.00 -30.00   86
  6  ω     78.00 109.00   0.50    2.75    --  106.49-126.00   9.00   62
  7  ω     39.00  93.00   0.50    0.69    --   47.45-126.00   9.00  108
  8  ω     25.00  61.00   0.50    0.69    --   47.45 -57.00-120.00   72
  9  ω     36.00  95.00   0.50    0.69    --   47.45  19.00 -30.00  118
 10  ω     34.00  68.00   0.50    2.75    --  106.49 -61.00 -30.00   68
 11  ω     39.00  69.00   0.50    2.75    --  106.49 -61.00 -90.00   60
 12  ω     38.00  69.00   0.50    2.75    --  106.49 -61.00-150.00   62
 13  ω     45.00  70.00   0.50    2.75    --  106.49 -61.00-180.00   50
 14  ω     42.00 103.00   0.50    2.75    --  106.49-100.00-165.23  122
 15  ω     38.00  68.00   0.50    2.75    --  106.49 -61.00-120.00   60
 16  ω      1.00  48.00   0.50    0.69    --   47.45 -77.00   0.00   94
 17  ω    -22.00   4.00   0.50    0.69    --   47.45 -19.00 -90.00   52
 18  ω    -24.00  24.00   0.50    0.69    --   47.45 -19.00 -60.00   96
 19  ω     -9.00  16.00   0.50    0.69    --   47.45 -57.00-120.00   50
 20  ω    -20.00  41.00   0.50    0.69    --   47.45 -37.00-180.00  122
 21  ω    123.00 176.00   0.50    2.75    --  106.49  45.00 -90.00  106
 22  ω    146.00 174.00   0.50    2.75    --  106.49  77.00 -30.00   56
 23  ω    122.00 172.00   0.50    2.75    --  106.49  45.00-120.00  100
 24  ω    138.00 164.00   0.50    2.75    --  106.49  61.00-180.00   52
 25  ω    131.00 160.00   0.50    2.75    --  106.49  61.00-150.00   58
 26  ω    101.00 126.00   0.50    2.75    --  106.49 144.00-105.00   50
 27  ω    124.00 178.00   0.50    2.75    --  106.49  45.00   0.00  108
 28  ω    129.00 168.00   0.50    2.75    --  106.49  61.00 120.00   78
 29  ω    123.00 168.00   0.50    2.75    --  106.49  45.00 150.00   90
 30  ω     97.00 150.00   0.50    2.75    --  106.49 126.00  86.00  106
 31  ω     42.00  68.00   0.50    2.75    --  106.49 -61.00 150.00   52
 32  ω     44.00  69.00   0.50    2.75    --  106.49 -61.00  90.00   50
 33  ω     39.00  67.00   0.50    2.75    --  106.49 -61.00  30.00   56
 34  ω     43.00  68.00   0.50    2.75    --  106.49 -61.00   0.00   50
 35  ω     34.00  96.00   0.50    2.75    --  106.49 -94.00  60.00  124
 36  ω     82.00 108.00   0.50    2.75    --  106.49-125.00 150.00   52
 37  ω     36.00  73.00   0.50    2.75    --  106.49-125.00 150.00   74
 38  ω     36.00  67.00   0.50    2.75    --  106.49 -61.00 120.00   62
 39  ω     -5.00  22.00   0.50    0.69    --   47.45 -19.00 150.00   54
 40  ω    -22.00  40.00   0.50    0.69    --   47.45 -37.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1515900000
_diffrn_orient_matrix_UB_12      0.0783583000
_diffrn_orient_matrix_UB_13      0.0844003000
_diffrn_orient_matrix_UB_21      0.1708372000
_diffrn_orient_matrix_UB_22      -0.0058827000
_diffrn_orient_matrix_UB_23      0.0938654000
_diffrn_orient_matrix_UB_31      0.1261444000
_diffrn_orient_matrix_UB_32      0.1187907000
_diffrn_orient_matrix_UB_33      -0.0084587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2735
_reflns_number_total             3268
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.057
_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)+(0.0972P)²+1.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
O1 O -0.1903(4) 0.2395(2) 0.62319(18) 0.0293(5) Uani 1 1 d . . . . .
O2 O -0.0564(10) 0.0653(4) 0.7108(3) 0.108(2) Uani 1 1 d . . . . .
O3 O 0.2306(5) 0.1020(2) 0.8264(3) 0.0461(7) Uani 1 1 d . . . . .
O4 O 0.4450(4) 0.2989(2) 0.7537(2) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.3422(4) 0.3848(2) 0.91908(18) 0.0283(5) Uani 1 1 d . . . . .
O6 O -0.1208(5) 0.4318(4) 0.8904(2) 0.0579(9) Uani 1 1 d . . . . .
O7 O -0.1653(5) 0.2516(4) 0.9217(3) 0.0751(13) Uani 1 1 d . . . . .
N1 N -0.0832(4) 0.4619(2) 0.4901(2) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.0658(4) 0.3962(3) 0.6513(2) 0.0268(6) Uani 1 1 d . . . . .
N3 N -0.2378(4) 0.2977(3) 0.5419(2) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.0836(7) 0.1320(3) 0.7725(3) 0.0459(9) Uani 1 1 d . . . . .
N5 N 0.3094(4) 0.3261(2) 0.8241(2) 0.0230(5) Uani 1 1 d . . . . .
N6 N -0.0890(5) 0.3229(4) 0.8761(2) 0.0450(9) Uani 1 1 d . . . . .
C1 C -0.0819(5) 0.3874(3) 0.5619(2) 0.0258(6) Uani 1 1 d . . . . .
C2 C -0.0093(5) 0.3041(3) 0.6829(2) 0.0259(7) Uani 1 1 d . . . . .
C3 C 0.0702(5) 0.2711(3) 0.7844(3) 0.0278(7) Uani 1 1 d . . . . .
O1A O 0.2531(3) 0.2500(2) 0.38133(18) 0.0253(5) Uani 1 1 d . . . . .
O2A O 0.2211(4) 0.0666(2) 0.1199(2) 0.0389(6) Uani 1 1 d . . . . .
O3A O 0.2118(5) 0.2404(4) 0.0731(3) 0.0687(11) Uani 1 1 d . . . . .
O4A O 0.3531(6) 0.4300(3) 0.2913(3) 0.0610(10) Uani 1 1 d . . . . .
O5A O 0.6152(5) 0.4021(2) 0.1734(2) 0.0421(6) Uani 1 1 d . . . . .
O6A O 0.6859(5) 0.1151(3) 0.0822(2) 0.0437(7) Uani 1 1 d . . . . .
O7A O 0.8484(4) 0.2205(2) 0.2435(2) 0.0361(6) Uani 1 1 d . . . . .
N1A N 0.4185(4) 0.0340(2) 0.5120(2) 0.0211(5) Uani 1 1 d . . . . .
N2A N 0.5064(4) 0.1064(2) 0.3489(2) 0.0211(5) Uani 1 1 d . . . . .
N3A N 0.2769(5) 0.1722(3) 0.1264(2) 0.0374(7) Uani 1 1 d . . . . .
N4A N 0.4822(5) 0.3685(3) 0.2303(3) 0.0361(7) Uani 1 1 d . . . . .
N5A N 0.6893(5) 0.1807(3) 0.1757(2) 0.0312(6) Uani 1 1 d . . . . .
N11 N 0.2361(4) 0.1897(2) 0.4631(2) 0.0253(6) Uani 1 1 d . . . . .
C1A C 0.3899(5) 0.1081(3) 0.4400(2) 0.0201(6) Uani 1 1 d . . . . .
C2A C 0.4158(5) 0.1940(3) 0.3188(2) 0.0211(6) Uani 1 1 d . . . . .
C3A C 0.4636(5) 0.2311(3) 0.2177(2) 0.0229(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
O1 N3 1.392(4) . ?
O1 C2 1.342(4) . ?
O2 N4 1.193(5) . ?
O3 N4 1.196(5) . ?
O4 N5 1.217(3) . ?
O5 N5 1.205(3) . ?
O6 N6 1.213(5) . ?
O7 N6 1.202(5) . ?
N1 N1 1.249(5) 2_566 ?
N1 C1 1.401(4) . ?
N2 C1 1.375(4) . ?
N2 C2 1.285(4) . ?
N3 C1 1.303(4) . ?
N4 C3 1.539(5) . ?
N5 C3 1.526(4) . ?
N6 C3 1.539(4) . ?
C2 C3 1.497(5) . ?
O1A N11 1.396(3) . ?
O1A C2A 1.344(3) . ?
O2A N3A 1.202(4) . ?
O3A N3A 1.219(4) . ?
O4A N4A 1.213(4) . ?
O5A N4A 1.214(4) . ?
O6A N5A 1.210(4) . ?
O7A N5A 1.224(4) . ?
N1A N1A 1.254(5) 2_656 ?
N1A C1A 1.409(4) . ?
N2A C1A 1.374(4) . ?
N2A C2A 1.281(4) . ?
N3A C3A 1.546(4) . ?
N4A C3A 1.512(4) . ?
N5A C3A 1.537(4) . ?
N11 C1A 1.307(4) . ?
C2A C3A 1.494(4) . ?

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
C2 O1 N3 105.1(2) . . ?
N1 N1 C1 112.2(3) 2_566 . ?
C2 N2 C1 100.6(3) . . ?
C1 N3 O1 103.6(2) . . ?
O2 N4 O3 126.8(4) . . ?
O2 N4 C3 116.1(4) . . ?
O3 N4 C3 117.1(3) . . ?
O4 N5 C3 113.3(2) . . ?
O5 N5 O4 128.8(3) . . ?
O5 N5 C3 117.8(2) . . ?
O6 N6 C3 113.7(3) . . ?
O7 N6 O6 129.5(4) . . ?
O7 N6 C3 116.8(4) . . ?
N2 C1 N1 128.0(3) . . ?
N3 C1 N1 116.7(3) . . ?
N3 C1 N2 115.3(3) . . ?
O1 C2 C3 117.9(3) . . ?
N2 C2 O1 115.4(3) . . ?
N2 C2 C3 126.4(3) . . ?
N5 C3 N4 104.7(3) . . ?
N5 C3 N6 108.3(2) . . ?
N6 C3 N4 107.4(3) . . ?
C2 C3 N4 115.8(3) . . ?
C2 C3 N5 111.0(2) . . ?
C2 C3 N6 109.3(3) . . ?
C2A O1A N11 105.3(2) . . ?
N1A N1A C1A 111.3(3) 2_656 . ?
C2A N2A C1A 100.6(2) . . ?
O2A N3A O3A 131.0(3) . . ?
O2A N3A C3A 114.4(3) . . ?
O3A N3A C3A 114.6(3) . . ?
O4A N4A O5A 128.3(3) . . ?
O4A N4A C3A 115.7(3) . . ?
O5A N4A C3A 115.8(3) . . ?
O6A N5A O7A 130.4(3) . . ?
O6A N5A C3A 117.3(3) . . ?
O7A N5A C3A 112.2(3) . . ?
C1A N11 O1A 103.0(2) . . ?
N2A C1A N1A 127.9(3) . . ?
N11 C1A N1A 116.3(3) . . ?
N11 C1A N2A 115.7(3) . . ?
O1A C2A C3A 118.7(2) . . ?
N2A C2A O1A 115.4(3) . . ?
N2A C2A C3A 125.7(3) . . ?
N4A C3A N3A 108.0(3) . . ?
N4A C3A N5A 106.3(2) . . ?
N5A C3A N3A 107.2(2) . . ?
C2A C3A N3A 109.4(2) . . ?
C2A C3A N4A 116.1(2) . . ?
C2A C3A N5A 109.5(2) . . ?

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
O1 N3 C1 N1 178.5(2) . . . . ?
O1 N3 C1 N2 -1.0(3) . . . . ?
O1 C2 C3 N4 45.0(4) . . . . ?
O1 C2 C3 N5 164.2(2) . . . . ?
O1 C2 C3 N6 -76.4(3) . . . . ?
O2 N4 C3 N5 -156.6(4) . . . . ?
O2 N4 C3 N6 88.4(4) . . . . ?
O2 N4 C3 C2 -34.0(5) . . . . ?
O3 N4 C3 N5 24.2(4) . . . . ?
O3 N4 C3 N6 -90.8(4) . . . . ?
O3 N4 C3 C2 146.7(3) . . . . ?
O4 N5 C3 N4 71.5(3) . . . . ?
O4 N5 C3 N6 -174.1(3) . . . . ?
O4 N5 C3 C2 -54.1(3) . . . . ?
O5 N5 C3 N4 -105.5(3) . . . . ?
O5 N5 C3 N6 8.9(4) . . . . ?
O5 N5 C3 C2 128.9(3) . . . . ?
O6 N6 C3 N4 -177.2(3) . . . . ?
O6 N6 C3 N5 70.2(3) . . . . ?
O6 N6 C3 C2 -50.8(4) . . . . ?
O7 N6 C3 N4 1.9(4) . . . . ?
O7 N6 C3 N5 -110.7(3) . . . . ?
O7 N6 C3 C2 128.3(3) . . . . ?
N1 N1 C1 N2 5.2(5) 2_566 . . . ?
N1 N1 C1 N3 -174.1(3) 2_566 . . . ?
N2 C2 C3 N4 -141.7(3) . . . . ?
N2 C2 C3 N5 -22.5(4) . . . . ?
N2 C2 C3 N6 96.9(4) . . . . ?
N3 O1 C2 N2 0.2(3) . . . . ?
N3 O1 C2 C3 174.3(3) . . . . ?
C1 N2 C2 O1 -0.8(3) . . . . ?
C1 N2 C2 C3 -174.2(3) . . . . ?
C2 O1 N3 C1 0.4(3) . . . . ?
C2 N2 C1 N1 -178.3(3) . . . . ?
C2 N2 C1 N3 1.1(3) . . . . ?
O1A N11 C1A N1A 178.0(2) . . . . ?
O1A N11 C1A N2A -1.0(3) . . . . ?
O1A C2A C3A N3A -76.8(3) . . . . ?
O1A C2A C3A N4A 45.7(4) . . . . ?
O1A C2A C3A N5A 166.1(2) . . . . ?
O2A N3A C3A N4A -169.1(3) . . . . ?
O2A N3A C3A N5A 76.8(3) . . . . ?
O2A N3A C3A C2A -41.8(4) . . . . ?
O3A N3A C3A N4A 11.1(4) . . . . ?
O3A N3A C3A N5A -103.0(3) . . . . ?
O3A N3A C3A C2A 138.3(3) . . . . ?
O4A N4A C3A N3A 86.0(4) . . . . ?
O4A N4A C3A N5A -159.3(3) . . . . ?
O4A N4A C3A C2A -37.2(4) . . . . ?
O5A N4A C3A N3A -89.9(3) . . . . ?
O5A N4A C3A N5A 24.8(4) . . . . ?
O5A N4A C3A C2A 146.9(3) . . . . ?
O6A N5A C3A N3A 4.7(4) . . . . ?
O6A N5A C3A N4A -110.5(3) . . . . ?
O6A N5A C3A C2A 123.3(3) . . . . ?
O7A N5A C3A N3A -178.7(3) . . . . ?
O7A N5A C3A N4A 66.0(3) . . . . ?
O7A N5A C3A C2A -60.2(3) . . . . ?
N1A N1A C1A N2A 4.3(5) 2_656 . . . ?
N1A N1A C1A N11 -174.6(3) 2_656 . . . ?
N2A C2A C3A N3A 98.3(3) . . . . ?
N2A C2A C3A N4A -139.2(3) . . . . ?
N2A C2A C3A N5A -18.8(4) . . . . ?
N11 O1A C2A N2A -0.1(3) . . . . ?
N11 O1A C2A C3A 175.4(2) . . . . ?
C1A N2A C2A O1A -0.4(3) . . . . ?
C1A N2A C2A C3A -175.7(3) . . . . ?
C2A O1A N11 C1A 0.7(3) . . . . ?
C2A N2A C1A N1A -178.0(3) . . . . ?
C2A N2A C1A N11 1.0(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id A93
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.729
