# Supplementary Information (SI) for CrystEngComm.
# 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_073-006_A585
_database_code_depnum_ccdc_archive 'CCDC 2483741'
loop_
_audit_author_name
_audit_author_address
'Daria V. Spiridonova'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_073-006_A585        
;
PROBLEM: Short Inter D...A Contact  Se01     ..N7       .       2.85 Ang.
RESPONSE: Short distances due to mutual chalcogen bonds Se..N between two SeDA
;
_vrf_PLAT315_073-006_A585        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C1 Check
RESPONSE: C1 is carbon from isocyano group
;
_vrf_PLAT430_073-006_A585_2      
;
PROBLEM: Short Inter D...A Contact  N7       ..N7       .       2.86 Ang.
RESPONSE: Short distances due to mutual chalcogen bonds Se..N between two SeDA
;
# Added during the CSD deposition process: Friday 29 August 2025 04:34 PM
# end Validation Reply Form

_audit_creation_date             2025-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         '0.5(C4 N4 Se), 0.5(C15 H14 N6)'
_chemical_formula_sum            'C9.5 H7 N5 Se0.5'
_chemical_formula_weight         229.677
_chemical_oxdiff_formula         'C19 H15 N10 Se'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.78781 1.13964 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.1680(2)
_cell_length_b                   10.9027(2)
_cell_length_c                   11.8936(2)
_cell_angle_alpha                75.122(2)
_cell_angle_beta                 77.773(2)
_cell_angle_gamma                80.977(2)
_cell_volume                     994.53(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5120
_cell_measurement_theta_min      3.9010
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             461.813
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9605
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13871
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9605
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.84
_diffrn_reflns_theta_min         3.91
_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 0.9989
_diffrn_measured_fraction_theta_max 0.9605
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00 120.00   0.50    0.50    --   47.38  57.00  60.00  134
  2  ω    104.00 176.00   0.50    0.50    --  113.25  61.00 150.00  144
  3  ω    109.00 173.00   0.50    0.50    --  113.25  15.00  90.00  128
  4  ω    106.00 134.00   0.50    0.50    --  113.25  45.00  60.00   56
  5  ω    137.00 172.00   0.50    0.50    --  113.25  45.00  60.00   70
  6  ω    153.00 178.00   0.50    0.50    --  113.25  30.00   0.00   50
  7  ω    113.00 138.00   0.50    0.50    --  113.25  30.00   0.00   50
  8  ω    -26.00  22.00   0.50    0.50    --  -47.38  19.00 -60.00   96
  9  ω    -69.00 -44.00   0.50    0.50    -- -106.00  61.00 -90.00   50
 10  ω    -71.00 -46.00   0.50    0.50    -- -106.00  61.00   0.00   50
 11  ω    -71.00 -33.00   0.50    0.50    -- -106.00  61.00-120.00   76
 12  ω    -67.00 -41.00   0.50    0.50    -- -106.00  61.00 120.00   52
 13  ω    -61.00 -35.00   0.50    0.50    -- -106.00  77.00 150.00   52
 14  ω   -106.00 -70.00   0.50    0.50    -- -106.00  77.00 150.00   72
 15  ω    -25.00  41.00   0.50    0.50    --   47.38 -37.00 -90.00  132
 16  ω     68.00 109.00   0.50    0.50    --  113.25-125.00 -30.00   82
 17  ω     52.00  94.00   0.50    0.50    --  113.25-125.00   0.00   84
 18  ω     58.00  84.00   0.50    0.50    --  113.25-125.00 -60.00   52
 19  ω     77.00 102.00   0.50    0.50    --  113.25-125.00-120.00   50
 20  ω     13.00  77.00   0.50    0.50    --   47.38-125.00  60.00  128
 21  ω    -21.00  60.00   0.50    0.50    --   47.38 -57.00 150.00  162
 22  ω      6.00  61.00   0.50    0.50    --   47.38-111.00 171.00  110
 23  ω     51.00  76.00   0.50    0.50    --  113.25-111.00 171.00   50
 24  ω     42.00  94.00   0.50    0.50    --  113.25 -94.00  90.00  104
 25  ω     77.00 106.00   0.50    0.50    --  113.25 -94.00  30.00   58
 26  ω     83.00 178.00   0.50    0.50    --  113.25 111.00 -95.00  190
 27  ω     43.00  71.00   0.50    0.50    --  113.25 -61.00-120.00   56
 28  ω     45.00 106.00   0.50    0.50    --  113.25 -77.00-180.00  122
 29  ω     46.00  71.00   0.50    0.50    --  113.25 -61.00   0.00   50
 30  ω     45.00  71.00   0.50    0.50    --  113.25 -61.00  30.00   52
 31  ω     45.00  70.00   0.50    0.50    --  113.25 -61.00 150.00   50
 32  ω    -64.00 -33.00   0.50    0.50    -- -106.00 110.00  84.69   62
 33  ω   -124.00 -87.00   0.50    0.50    -- -106.00 142.00  89.81   74
 34  ω   -110.00 -69.00   0.50    0.50    -- -106.00 125.00 150.00   82
 35  ω    -62.00 -33.00   0.50    0.50    -- -106.00 125.00 150.00   58
 36  ω   -120.00 -76.00   0.50    0.50    -- -106.00 137.00 157.69   88
 37  ω   -112.00 -66.00   0.50    0.50    -- -106.00 125.00   0.00   92
 38  ω    -62.00 -33.00   0.50    0.50    -- -106.00 125.00   0.00   58
 39  ω   -112.00 -43.00   0.50    0.50    -- -106.00 125.00 -30.00  138
 40  ω   -112.00 -87.00   0.50    0.50    -- -106.00 125.00-120.00   50
 41  ω   -108.00 -81.00   0.50    0.50    -- -106.00 111.00 -95.00   54
 42  ω    -76.00 -33.00   0.50    0.50    -- -106.00 125.00-120.00   86
 43  ω    -65.00 -38.00   0.50    0.50    -- -106.00 111.00 -95.00   54
 44  ω    -27.00  -2.00   0.50    0.50    --  -47.38 111.00 -95.00   50
 45  ω    -81.00 -46.00   0.50    0.50    --  -47.38 111.00 -95.00   70
 46  ω   -107.00 -81.00   0.50    0.50    -- -106.00 110.00  84.69   52
 47  ω   -126.00 -98.00   0.50    0.50    -- -106.00 -30.00-180.00   56
 48  ω   -161.00-134.00   0.50    0.50    -- -106.00 -30.00-180.00   54
 49  ω   -175.00-103.00   0.50    0.50    -- -106.00 -30.00-120.00  144
 50  ω   -154.00 -84.00   0.50    0.50    -- -106.00 -77.00   0.00  140
 51  ω   -120.00 -85.00   0.50    0.50    --  -47.38-125.00-150.00   70
 52  ω   -126.00 -92.00   0.50    0.50    -- -106.00-111.00 171.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1389667000
_diffrn_orient_matrix_UB_12      -0.0899868000
_diffrn_orient_matrix_UB_13      0.0518401000
_diffrn_orient_matrix_UB_21      -0.0737032000
_diffrn_orient_matrix_UB_22      0.0484021000
_diffrn_orient_matrix_UB_23      -0.1144795000
_diffrn_orient_matrix_UB_31      0.1137716000
_diffrn_orient_matrix_UB_32      -0.1057786000
_diffrn_orient_matrix_UB_33      -0.0526130000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3818
_reflns_number_total             4159
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4180
_refine_diff_density_min         -0.8327
_refine_diff_density_rms         0.0768
_refine_ls_d_res_high            0.7832
_refine_ls_d_res_low             11.3078
_refine_ls_goodness_of_fit_ref   1.0260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.0260
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1269
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C11(H11a,H11b), C12(H12a,H12b), C14(H14a,H14b), C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se01 Se 0.61810(3) 0.06065(2) 0.59378(2) 0.02845(13) Uani 1.000000 .
N2 N 0.8286(2) 0.94625(16) 0.27209(16) 0.0220(3) Uani 1.000000 .
N4 N 0.8932(2) 1.01716(17) 0.32272(16) 0.0233(4) Uani 1.000000 .
N5 N 0.7968(2) 1.21409(17) 0.04661(16) 0.0244(4) Uani 1.000000 .
N3 N 0.7865(2) 1.00432(17) 0.16551(16) 0.0235(4) Uani 1.000000 .
N1 N 0.7289(2) 0.44006(18) 0.48741(17) 0.0272(4) Uani 1.000000 .
N7 N 0.5383(2) -0.08798(18) 0.60526(17) 0.0267(4) Uani 1.000000 .
N6 N 1.0268(3) 1.3057(2) 0.29324(18) 0.0336(4) Uani 1.000000 .
N8 N 0.6758(3) 0.0069(2) 0.73746(19) 0.0320(4) Uani 1.000000 .
N9 N 0.4653(3) -0.3900(2) 0.7636(2) 0.0345(5) Uani 1.000000 .
C8 C 0.8271(3) 1.12336(19) 0.14546(19) 0.0222(4) Uani 1.000000 .
C9 C 0.8952(3) 1.1310(2) 0.24414(19) 0.0234(4) Uani 1.000000 .
C5 C 0.8063(3) 0.81610(19) 0.32624(19) 0.0228(4) Uani 1.000000 .
C6 C 0.7298(3) 0.7486(2) 0.27040(19) 0.0240(4) Uani 1.000000 .
H6 H 0.6954(3) 0.7884(2) 0.19690(19) 0.0288(5) Uiso 1.000000 R
C10 C 0.9653(3) 1.2305(2) 0.27046(18) 0.0255(4) Uani 1.000000 .
C2 C 0.7551(3) 0.56682(19) 0.43158(19) 0.0236(4) Uani 1.000000 .
C7 C 0.7049(3) 0.6225(2) 0.3239(2) 0.0260(4) Uani 1.000000 .
H7 H 0.6538(3) 0.5745(2) 0.2871(2) 0.0312(5) Uiso 1.000000 R
C16 C 0.5585(3) -0.1626(2) 0.7081(2) 0.0250(4) Uani 1.000000 .
C3 C 0.8333(3) 0.6347(2) 0.48655(18) 0.0248(4) Uani 1.000000 .
H3 H 0.8685(3) 0.5948(2) 0.55977(18) 0.0298(5) Uiso 1.000000 R
C4 C 0.8588(3) 0.7610(2) 0.43281(19) 0.0245(4) Uani 1.000000 .
H4 H 0.9116(3) 0.8087(2) 0.46877(19) 0.0294(5) Uiso 1.000000 R
N10 N 0.6886(3) -0.2312(3) 0.9889(2) 0.0464(6) Uani 1.000000 .
C17 C 0.5064(3) -0.2895(2) 0.7404(2) 0.0276(5) Uani 1.000000 .
C15 C 0.6337(3) -0.1097(2) 0.7817(2) 0.0283(5) Uani 1.000000 .
C19 C 0.8072(3) 1.3904(2) -0.1828(2) 0.0298(5) Uani 1.000000 .
H19a H 0.7531(3) 1.4573(2) -0.2413(2) 0.0358(6) Uiso 1.000000 R
H19b H 0.9270(3) 1.3721(2) -0.2179(2) 0.0358(6) Uiso 1.000000 R
C11 C 0.8728(3) 1.3343(2) 0.0220(2) 0.0297(5) Uani 1.000000 .
H11a H 0.8555(3) 1.3646(2) 0.0957(2) 0.0357(6) Uiso 1.000000 R
H11b H 0.9956(3) 1.3190(2) -0.0061(2) 0.0357(6) Uiso 1.000000 R
C1 C 0.7108(3) 0.3351(2) 0.5337(2) 0.0325(5) Uani 1.000000 .
C12 C 0.7946(3) 1.4359(2) -0.0710(2) 0.0307(5) Uani 1.000000 .
H12a H 0.8528(3) 1.5137(2) -0.0899(2) 0.0369(6) Uiso 1.000000 R
H12b H 0.6746(3) 1.4583(2) -0.0389(2) 0.0369(6) Uiso 1.000000 R
C14 C 0.7921(4) 1.1662(2) -0.0576(2) 0.0326(5) Uani 1.000000 .
H14a H 0.9078(4) 1.1345(2) -0.0912(2) 0.0392(6) Uiso 1.000000 R
H14b H 0.7230(4) 1.0937(2) -0.0331(2) 0.0392(6) Uiso 1.000000 R
C13 C 0.7189(4) 1.2697(2) -0.1517(2) 0.0345(5) Uani 1.000000 .
H13a H 0.5974(4) 1.2907(2) -0.1228(2) 0.0414(6) Uiso 1.000000 R
H13b H 0.7300(4) 1.2373(2) -0.2237(2) 0.0414(6) Uiso 1.000000 R
C18 C 0.6638(3) -0.1765(3) 0.8978(2) 0.0345(5) Uani 1.000000 .


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
Se01 N7 1.8025(19) . ?
Se01 N8 1.796(2) . ?
N2 N4 1.319(2) . ?
N2 N3 1.353(2) . ?
N2 C5 1.423(3) . ?
N4 C9 1.348(3) . ?
N5 C8 1.368(3) . ?
N5 C11 1.473(3) . ?
N5 C14 1.473(3) . ?
N3 C8 1.339(3) . ?
N1 C2 1.399(3) . ?
N1 C1 1.153(3) . ?
N7 C16 1.310(3) . ?
N6 C10 1.140(3) . ?
N8 C15 1.315(3) . ?
N9 C17 1.144(3) . ?
C8 C9 1.426(3) . ?
C9 C10 1.431(3) . ?
C5 C6 1.394(3) . ?
C5 C4 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.398(3) . ?
C7 H7 0.9500 . ?
C16 C17 1.444(3) . ?
C16 C15 1.441(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
N10 C18 1.137(4) . ?
C15 C18 1.438(3) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C12 1.514(3) . ?
C19 C13 1.524(3) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.518(3) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C13 1.519(3) . ?
C13 H13a 0.9900 . ?
C13 H13b 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
N8 Se01 N7 92.43(9) . . ?
N3 N2 N4 116.06(17) . . ?
C5 N2 N4 121.78(18) . . ?
C5 N2 N3 122.17(18) . . ?
C9 N4 N2 103.45(17) . . ?
C11 N5 C8 117.27(18) . . ?
C14 N5 C8 115.95(17) . . ?
C14 N5 C11 115.76(18) . . ?
C8 N3 N2 104.06(17) . . ?
C1 N1 C2 178.6(2) . . ?
C16 N7 Se01 107.71(15) . . ?
C15 N8 Se01 107.53(16) . . ?
N3 C8 N5 121.64(19) . . ?
C9 C8 N5 130.96(19) . . ?
C9 C8 N3 107.36(18) . . ?
C8 C9 N4 109.06(18) . . ?
C10 C9 N4 117.95(19) . . ?
C10 C9 C8 133.0(2) . . ?
C6 C5 N2 118.66(19) . . ?
C4 C5 N2 119.23(19) . . ?
C4 C5 C6 122.1(2) . . ?
H6 C6 C5 120.57(13) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.57(13) . . ?
C9 C10 N6 176.9(2) . . ?
C7 C2 N1 120.2(2) . . ?
C3 C2 N1 118.5(2) . . ?
C3 C2 C7 121.3(2) . . ?
C2 C7 C6 119.5(2) . . ?
H7 C7 C6 120.25(13) . . ?
H7 C7 C2 120.25(13) . . ?
C17 C16 N7 119.6(2) . . ?
C15 C16 N7 116.0(2) . . ?
C15 C16 C17 124.5(2) . . ?
H3 C3 C2 120.39(12) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.39(13) . . ?
C3 C4 C5 119.0(2) . . ?
H4 C4 C5 120.52(13) . . ?
H4 C4 C3 120.52(13) . . ?
C16 C17 N9 178.6(2) . . ?
C16 C15 N8 116.3(2) . . ?
C18 C15 N8 119.6(2) . . ?
C18 C15 C16 124.0(2) . . ?
H19b C19 H19a 108.4 . . ?
C12 C19 H19a 109.98(12) . . ?
C12 C19 H19b 109.98(13) . . ?
C13 C19 H19a 109.98(13) . . ?
C13 C19 H19b 109.98(14) . . ?
C13 C19 C12 108.58(19) . . ?
H11a C11 N5 109.48(12) . . ?
H11b C11 N5 109.48(12) . . ?
H11b C11 H11a 108.1 . . ?
C12 C11 N5 110.80(18) . . ?
C12 C11 H11a 109.48(13) . . ?
C12 C11 H11b 109.48(13) . . ?
C11 C12 C19 111.49(19) . . ?
H12a C12 C19 109.33(12) . . ?
H12a C12 C11 109.33(12) . . ?
H12b C12 C19 109.33(13) . . ?
H12b C12 C11 109.33(13) . . ?
H12b C12 H12a 108.0 . . ?
H14a C14 N5 109.33(13) . . ?
H14b C14 N5 109.33(13) . . ?
H14b C14 H14a 108.0 . . ?
C13 C14 N5 111.49(19) . . ?
C13 C14 H14a 109.33(15) . . ?
C13 C14 H14b 109.33(14) . . ?
C14 C13 C19 111.9(2) . . ?
H13a C13 C19 109.24(14) . . ?
H13a C13 C14 109.24(15) . . ?
H13b C13 C19 109.24(13) . . ?
H13b C13 C14 109.24(13) . . ?
H13b C13 H13a 107.9 . . ?
C15 C18 N10 178.7(3) . . ?

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
Se01 N7 C16 C17 -179.42(13) . . . . ?
Se01 N7 C16 C15 0.38(16) . . . . ?
Se01 N8 C15 C16 0.69(16) . . . . ?
Se01 N8 C15 C18 -179.25(14) . . . . ?
N2 N4 C9 C8 0.52(17) . . . . ?
N2 N4 C9 C10 -177.64(15) . . . . ?
N2 N3 C8 N5 -177.51(15) . . . . ?
N2 N3 C8 C9 0.43(17) . . . . ?
N2 C5 C6 C7 -178.81(19) . . . . ?
N2 C5 C4 C3 178.61(19) . . . . ?
N4 N2 N3 C8 -0.11(18) . . . . ?
N4 N2 C5 C6 176.94(19) . . . . ?
N4 N2 C5 C4 -2.3(2) . . . . ?
N4 C9 C8 N5 177.05(16) . . . . ?
N4 C9 C8 N3 -0.62(19) . . . . ?
N5 C8 C9 C10 -5.2(3) . . . . ?
N5 C11 C12 C19 -55.2(2) . . . . ?
N5 C14 C13 C19 52.3(2) . . . . ?
N3 N2 N4 C9 -0.27(18) . . . . ?
N3 N2 C5 C6 -3.6(2) . . . . ?
N3 N2 C5 C4 177.16(19) . . . . ?
N3 C8 N5 C11 -169.3(2) . . . . ?
N3 C8 N5 C14 -26.7(2) . . . . ?
N3 C8 C9 C10 177.16(16) . . . . ?
N1 C2 C7 C6 179.2(2) . . . . ?
N1 C2 C3 C4 -179.43(19) . . . . ?
N7 Se01 N8 C15 -0.40(14) . . . . ?
N7 C16 C15 N8 -0.8(2) . . . . ?
N7 C16 C15 C18 179.18(19) . . . . ?
N8 Se01 N7 C16 0.00(13) . . . . ?
N8 C15 C16 C17 179.03(19) . . . . ?
C8 N5 C11 C12 -166.1(2) . . . . ?
C8 N5 C14 C13 166.9(2) . . . . ?
C8 N3 N2 C5 -179.58(15) . . . . ?
C9 N4 N2 C5 179.20(15) . . . . ?
C9 C8 N5 C11 13.3(3) . . . . ?
C9 C8 N5 C14 155.9(2) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C4 C3 C2 -0.1(2) . . . . ?
C6 C5 C4 C3 -0.6(2) . . . . ?
C6 C7 C2 C3 -1.1(3) . . . . ?
C7 C6 C5 C4 0.4(2) . . . . ?
C7 C2 C3 C4 0.9(2) . . . . ?
C17 C16 C15 C18 -1.0(3) . . . . ?
C11 N5 C14 C13 -49.9(2) . . . . ?
C11 C12 C19 C13 58.3(2) . . . . ?
C12 C19 C13 C14 -56.8(2) . . . . ?
C12 C11 N5 C14 51.2(2) . . . . ?


_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_073-002_a564_auto
_database_code_depnum_ccdc_archive 'CCDC 2483744'
loop_
_audit_author_name
_audit_author_address
'Daria V. Spiridonova'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
'Cocryastals of 2-(4-isocyanophenyl)-5-morpholino-2H-1,2,3-triazole-4-carbonitrile with 1,2,5-selenadiazole-3,4-dicarbonitrile'
_chemical_formula_moiety         'C4 N4 Se, C14 H12 N6 O'
_chemical_formula_sum            'C18 H12 N10 O Se'
_chemical_formula_weight         463.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H13 n1o O Se '
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'
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'
Se Se -0.7943 1.1372 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0474(2)
_cell_length_b                   21.2353(2)
_cell_length_c                   8.10380(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.3180(10)
_cell_angle_gamma                90
_cell_volume                     1895.71(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12917
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.2280
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Evaporation the mixture of two components in dichloromethane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.063
_diffrn_reflns_theta_min         4.013
_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 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  12.00   0.50    0.08    --  -47.38  86.00-145.00  162
  2  ω    -20.00  59.00   0.50    0.08    --   47.38 -86.00  96.00  158
  3  ω    -65.00 -39.00   0.50    0.34    -- -106.00  86.00-145.00   52
  4  ω   -170.00-140.00   0.50    0.34    -- -106.00 -86.00  96.00   60
  5  ω   -106.00 -81.00   0.50    0.34    -- -106.00 -86.00  96.00   50
  6  ω     88.00 176.00   0.50    0.34    --  113.25  86.00-145.00  176
  7  ω    -15.00  11.00   0.50    0.08    --  -47.38  19.00   0.00   52
  8  ω   -110.00 -84.00   0.50    0.08    --  -47.38-125.00-180.00   52
  9  ω    -99.00 -73.00   0.50    0.08    --  -47.38-125.00-120.00   52
 10  ω   -105.00 -73.00   0.50    0.08    --  -47.38-125.00   0.00   64
 11  ω     76.00 103.00   0.50    0.08    --   47.38 125.00  60.00   54
 12  ω    -70.00 -34.00   0.50    0.34    -- -106.00  61.00   0.00   72
 13  ω    -71.00 -39.00   0.50    0.34    -- -106.00  61.00 -30.00   64
 14  ω    -65.00 -38.00   0.50    0.34    -- -106.00  61.00-180.00   54
 15  ω   -116.00 -90.00   0.50    0.34    -- -106.00 -61.00-180.00   52
 16  ω    -72.00 -34.00   0.50    0.34    -- -106.00  77.00  30.00   76
 17  ω    -64.00 -34.00   0.50    0.34    -- -106.00  61.00-150.00   60
 18  ω    -69.00 -44.00   0.50    0.34    -- -106.00  61.00  60.00   50
 19  ω   -176.00-115.00   0.50    0.34    -- -106.00 -15.00  30.00  122
 20  ω     42.00  67.00   0.50    0.34    --  113.25 -61.00-120.00   50
 21  ω     42.00 106.00   0.50    0.34    --  113.25-125.00  90.00  128
 22  ω     51.00 103.00   0.50    0.34    --  113.25-125.00  60.00  104
 23  ω     53.00 105.00   0.50    0.34    --  113.25 -77.00 -60.00  104
 24  ω     45.00  70.00   0.50    0.34    --  113.25 -61.00 120.00   50
 25  ω    103.00 175.00   0.50    0.34    --  113.25  15.00-180.00  144
 26  ω     57.00 127.00   0.50    0.34    --  113.25 -86.00  96.00  140
 27  ω   -124.00 -98.00   0.50    0.34    -- -106.00  86.00-145.00   52
 28  ω    -26.00  -1.00   0.50    0.08    --  -47.38  19.00   0.00   50
 29  ω    -14.00  25.00   0.50    0.08    --   47.38 -19.00 150.00   78
 30  ω     -2.00  25.00   0.50    0.08    --   47.38 -19.00 -90.00   54
 31  ω      8.00  37.00   0.50    0.08    --   47.38 -37.00 120.00   58
 32  ω    -25.00  26.00   0.50    0.08    --   47.38 -19.00-150.00  102
 33  ω     -1.00  31.00   0.50    0.08    --   47.38 -37.00-180.00   64
 34  ω     90.00 118.00   0.50    0.08    --   47.38  37.00 -30.00   56
 35  ω     52.00  77.00   0.50    0.08    --   47.38  37.00 -30.00   50
 36  ω    -23.00   4.00   0.50    0.08    --   47.38 -37.00 120.00   54
 37  ω   -141.00 -95.00   0.50    0.34    -- -106.00 -30.00 -60.00   92
 38  ω   -111.00 -85.00   0.50    0.34    -- -106.00 125.00  90.00   52
 39  ω    -66.00 -34.00   0.50    0.34    -- -106.00 125.00  90.00   64
 40  ω   -114.00 -89.00   0.50    0.34    -- -106.00 -61.00 150.00   50
 41  ω   -176.00-150.00   0.50    0.34    -- -106.00 -30.00 -60.00   52
 42  ω    -71.00 -46.00   0.50    0.34    -- -106.00  61.00  90.00   50
 43  ω   -177.00 -94.00   0.50    0.34    -- -106.00 -30.00   0.00  166
 44  ω   -108.00 -83.00   0.50    0.34    -- -106.00 -77.00 150.00   50
 45  ω   -126.00 -93.00   0.50    0.34    -- -106.00 -30.00 -30.00   66
 46  ω    -64.00 -37.00   0.50    0.34    -- -106.00  61.00 -60.00   54
 47  ω    -65.00 -40.00   0.50    0.34    -- -106.00 125.00 120.00   50
 48  ω   -173.00 -86.00   0.50    0.34    -- -106.00 -94.00 120.00  174
 49  ω   -177.00-148.00   0.50    0.34    -- -106.00 -30.00 -90.00   58
 50  ω   -173.00-136.00   0.50    0.34    -- -106.00 -30.00 -30.00   74
 51  ω     71.00 111.00   0.50    0.34    --  113.25-125.00 -90.00   80
 52  ω     49.00  93.00   0.50    0.34    --  113.25 -94.00-120.00   88
 53  ω    118.00 144.00   0.50    0.34    --  113.25  77.00 150.00   52
 54  ω     91.00 116.00   0.50    0.34    --  113.25  77.00 150.00   50
 55  ω    124.00 176.00   0.50    0.34    --  113.25  45.00 -30.00  104
 56  ω     76.00 102.00   0.50    0.34    --  113.25 -94.00  60.00   52
 57  ω     43.00  69.00   0.50    0.34    --  113.25-125.00 150.00   52
 58  ω     45.00  78.00   0.50    0.34    --  113.25-125.00-120.00   66
 59  ω    131.00 177.00   0.50    0.34    --  113.25  45.00 -90.00   92
 60  ω    101.00 127.00   0.50    0.34    --  113.25  45.00 -90.00   52
 61  ω    130.00 143.50   0.50    0.34    --  113.25  45.00 -60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0392826000
_diffrn_orient_matrix_UB_12      0.0589297000
_diffrn_orient_matrix_UB_13      0.1013046000
_diffrn_orient_matrix_UB_21      0.1299047000
_diffrn_orient_matrix_UB_22      -0.0264245000
_diffrn_orient_matrix_UB_23      0.0263193000
_diffrn_orient_matrix_UB_31      0.0336919000
_diffrn_orient_matrix_UB_32      0.0330459000
_diffrn_orient_matrix_UB_33      -0.1593807000
_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_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3591
_reflns_number_total             4045
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C7(H7)
;
_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
Se1 Se 0.86863(2) 0.77954(2) 0.61864(3) 0.02062(12) Uani 1 1 d . . . . .
O1 O 0.45509(14) 0.11141(7) 0.3154(2) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.69760(16) 0.30546(8) 0.4258(2) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.78853(16) 0.33550(8) 0.5139(2) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.86834(15) 0.29924(8) 0.5973(2) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.64923(16) 0.19788(8) 0.3789(2) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.81382(17) 0.59671(8) 0.5289(2) 0.0214(4) Uani 1 1 d . . . . .
N7 N 0.74687(17) 0.79319(9) 0.4611(2) 0.0223(4) Uani 1 1 d . . . . .
N8 N 0.89620(19) 0.86209(8) 0.6480(2) 0.0240(4) Uani 1 1 d . . . . .
N6 N 0.95112(18) 0.14729(9) 0.6917(3) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.8067(2) 0.53094(9) 0.5258(3) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.79498(19) 0.40233(9) 0.5179(3) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.82764(19) 0.24038(9) 0.5615(3) 0.0186(4) Uani 1 1 d . . . . .
N10 N 0.8245(3) 1.01397(10) 0.5277(3) 0.0404(6) Uani 1 1 d . . . . .
N9 N 0.5725(2) 0.90550(12) 0.2435(3) 0.0406(5) Uani 1 1 d . . . . .
C10 C 0.8945(2) 0.18826(10) 0.6329(3) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.7088(2) 0.43690(9) 0.4225(3) 0.0215(4) Uani 1 1 d . . . . .
H6 H 0.646724 0.416170 0.355533 0.026 Uiso 1 1 calc R U . . .
C8 C 0.72129(18) 0.24431(9) 0.4534(3) 0.0173(4) Uani 1 1 d . . . . .
C15 C 0.8205(2) 0.89242(9) 0.5454(3) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.8860(2) 0.43118(10) 0.6195(3) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.943109 0.406602 0.685052 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6465(2) 0.13795(9) 0.4703(3) 0.0234(4) Uani 1 1 d . . . . .
H11A H 0.608716 0.144577 0.575846 0.028 Uiso 1 1 calc R U . . .
H11B H 0.730416 0.122595 0.496246 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8918(2) 0.49617(10) 0.6233(3) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.953029 0.516907 0.691676 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7148(2) 0.50200(10) 0.4266(3) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.656803 0.526585 0.362495 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8226(2) 0.96019(11) 0.5374(3) 0.0272(5) Uani 1 1 d . . . . .
C16 C 0.73712(19) 0.85434(10) 0.4436(3) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.5742(2) 0.08920(9) 0.3663(3) 0.0242(4) Uani 1 1 d . . . . .
H12A H 0.617739 0.079062 0.267160 0.029 Uiso 1 1 calc R U . . .
H12B H 0.567935 0.050059 0.431429 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8209(2) 0.65115(11) 0.5343(3) 0.0274(5) Uani 1 1 d . . . . .
C14 C 0.5288(2) 0.21908(9) 0.3113(3) 0.0207(4) Uani 1 1 d . . . . .
H14A H 0.537751 0.255751 0.237813 0.025 Uiso 1 1 calc R U . . .
H14B H 0.480046 0.232388 0.402899 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4641(2) 0.16639(10) 0.2150(3) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.381743 0.180517 0.174808 0.029 Uiso 1 1 calc R U . . .
H13B H 0.509105 0.155959 0.117418 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6444(2) 0.88159(11) 0.3303(3) 0.0266(5) 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
Se1 N7 1.807(2) . ?
Se1 N8 1.7919(18) . ?
O1 C12 1.430(3) . ?
O1 C13 1.431(3) . ?
N3 N2 1.348(2) . ?
N3 C8 1.340(3) . ?
N2 N4 1.318(2) . ?
N2 C5 1.421(2) . ?
N4 C9 1.353(3) . ?
N5 C8 1.377(3) . ?
N5 C11 1.474(3) . ?
N5 C14 1.471(3) . ?
N1 C2 1.399(3) . ?
N1 C1 1.159(3) . ?
N7 C16 1.310(3) . ?
N8 C15 1.304(3) . ?
N6 C10 1.154(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.390(3) . ?
C5 C6 1.390(3) . ?
C5 C4 1.392(3) . ?
C9 C10 1.428(3) . ?
C9 C8 1.414(3) . ?
N10 C18 1.145(3) . ?
N9 C17 1.140(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C15 C18 1.441(3) . ?
C15 C16 1.439(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(3) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C16 C17 1.444(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 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
N8 Se1 N7 92.69(9) . . ?
C12 O1 C13 109.32(16) . . ?
C8 N3 N2 104.00(16) . . ?
N3 N2 C5 121.26(17) . . ?
N4 N2 N3 115.99(17) . . ?
N4 N2 C5 122.74(17) . . ?
N2 N4 C9 103.36(17) . . ?
C8 N5 C11 115.54(17) . . ?
C8 N5 C14 114.88(16) . . ?
C14 N5 C11 113.54(16) . . ?
C1 N1 C2 178.7(2) . . ?
C16 N7 Se1 106.63(15) . . ?
C15 N8 Se1 107.72(16) . . ?
C3 C2 N1 119.0(2) . . ?
C7 C2 N1 119.28(19) . . ?
C7 C2 C3 121.73(19) . . ?
C6 C5 N2 118.90(19) . . ?
C6 C5 C4 122.02(19) . . ?
C4 C5 N2 119.07(19) . . ?
N4 C9 C10 118.41(19) . . ?
N4 C9 C8 109.00(17) . . ?
C8 C9 C10 132.58(19) . . ?
N6 C10 C9 178.1(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.98(19) . . ?
C7 C6 H6 120.5 . . ?
N3 C8 N5 121.43(19) . . ?
N3 C8 C9 107.65(18) . . ?
N5 C8 C9 130.90(18) . . ?
N8 C15 C18 120.7(2) . . ?
N8 C15 C16 116.12(19) . . ?
C16 C15 C18 123.2(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.87(19) . . ?
C3 C4 H4 120.6 . . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N5 C11 C12 109.80(18) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.25(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.13(19) . . ?
C6 C7 H7 120.4 . . ?
N10 C18 C15 178.6(3) . . ?
N7 C16 C15 116.8(2) . . ?
N7 C16 C17 121.0(2) . . ?
C15 C16 C17 122.18(19) . . ?
O1 C12 C11 111.62(17) . . ?
O1 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N5 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
N5 C14 C13 110.14(17) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
O1 C13 C14 111.14(18) . . ?
O1 C13 H13A 109.4 . . ?
O1 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N9 C17 C16 177.2(3) . . ?

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
Se1 N7 C16 C15 0.6(2) . . . . ?
Se1 N7 C16 C17 -177.71(17) . . . . ?
Se1 N8 C15 C18 -178.62(18) . . . . ?
Se1 N8 C15 C16 1.3(2) . . . . ?
N3 N2 N4 C9 0.2(2) . . . . ?
N3 N2 C5 C6 -3.1(3) . . . . ?
N3 N2 C5 C4 175.70(19) . . . . ?
N2 N3 C8 N5 -177.96(18) . . . . ?
N2 N3 C8 C9 0.7(2) . . . . ?
N2 N4 C9 C10 179.92(18) . . . . ?
N2 N4 C9 C8 0.2(2) . . . . ?
N2 C5 C6 C7 179.86(19) . . . . ?
N2 C5 C4 C3 -179.87(18) . . . . ?
N4 N2 C5 C6 178.27(19) . . . . ?
N4 N2 C5 C4 -2.9(3) . . . . ?
N4 C9 C8 N3 -0.6(2) . . . . ?
N4 C9 C8 N5 177.9(2) . . . . ?
N5 C11 C12 O1 -55.0(2) . . . . ?
N5 C14 C13 O1 56.3(2) . . . . ?
N1 C2 C3 C4 -179.34(19) . . . . ?
N1 C2 C7 C6 179.32(19) . . . . ?
N7 Se1 N8 C15 -0.84(16) . . . . ?
N8 Se1 N7 C16 0.12(16) . . . . ?
N8 C15 C16 N7 -1.4(3) . . . . ?
N8 C15 C16 C17 176.9(2) . . . . ?
C5 N2 N4 C9 178.90(17) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
C10 C9 C8 N3 179.8(2) . . . . ?
C10 C9 C8 N5 -1.7(4) . . . . ?
C6 C5 C4 C3 -1.1(3) . . . . ?
C8 N3 N2 N4 -0.6(2) . . . . ?
C8 N3 N2 C5 -179.31(17) . . . . ?
C8 N5 C11 C12 -174.28(18) . . . . ?
C8 N5 C14 C13 173.09(18) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C11 N5 C8 N3 -152.78(18) . . . . ?
C11 N5 C8 C9 28.9(3) . . . . ?
C11 N5 C14 C13 -50.8(2) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C18 C15 C16 N7 178.6(2) . . . . ?
C18 C15 C16 C17 -3.1(3) . . . . ?
C12 O1 C13 C14 -62.0(2) . . . . ?
C14 N5 C8 N3 -17.6(3) . . . . ?
C14 N5 C8 C9 164.1(2) . . . . ?
C14 N5 C11 C12 49.9(2) . . . . ?
C13 O1 C12 C11 61.5(2) . . . . ?

_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 2.095
_oxdiff_exptl_absorpt_empirical_full_min 0.424
# start Validation Reply Form
_vrf_PLAT315_073-002_a564_auto   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C1 Check 
RESPONSE: C1 is in the isocyano group
;
# end Validation Reply Form
####################################################################### 
# 
# 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_008-005_a551_auto
_database_code_depnum_ccdc_archive 'CCDC 2483743'
loop_
_audit_author_name
_audit_author_address
'Daria V. Spiridonova'
;Saint Petersburg University
Russia
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
2-(4-isocyanophenyl)-5-morpholino-2H-1,2,3-triazole-4-carbonitrile
_chemical_formula_moiety         '0.16(C14 H12 N6 O)'
_chemical_formula_sum            'C2.24 H1.92 N0.96 O0.16'
_chemical_formula_weight         44.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O'
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'
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                   7.4527(2)
_cell_length_b                   14.1001(4)
_cell_length_c                   14.2337(4)
_cell_angle_alpha                65.216(3)
_cell_angle_beta                 82.064(3)
_cell_angle_gamma                79.392(3)
_cell_volume                     1331.65(7)
_cell_formula_units_Z            25
_cell_measurement_reflns_used    15340
_cell_measurement_temperature    99.96(16)
_cell_measurement_theta_max      78.1960
_cell_measurement_theta_min      3.3880
_cell_oxdiff_angle_alpha         65.216(3)
_cell_oxdiff_angle_beta          82.064(3)
_cell_oxdiff_angle_gamma         79.392(3)
_cell_oxdiff_length_a            7.4527(2)
_cell_oxdiff_length_b            14.1001(4)
_cell_oxdiff_length_c            14.2337(4)
_cell_oxdiff_measurement_reflns_used 15340
_cell_oxdiff_volume              1331.65(7)
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_preparation       
'Prepared starting from 4-nitroaniline according with 7 steps synthetic scheme'
_exptl_crystal_recrystallization_method 
'Crystals were prepared by evaporation of dichloromethane solution in losely closed vial'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.148
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  25.00   0.50    0.50    --  -47.30  82.00 163.00  194
  2  ω    -24.00  72.00   0.50    0.50    --   47.30 -82.00  42.00  192
  3  ω    -24.00  72.00   0.50    0.50    --   47.30 -82.00  42.00  192
  4  ω   -177.00 -81.00   0.50    1.00    -- -106.00 -82.00  42.00  192
  5  ω     88.00 178.00   0.50    1.00    --  113.25  82.00 163.00  180
  6  ω     42.00 138.00   0.50    1.00    --  113.25 -82.00  42.00  192
  7  ω    -26.00  28.00   0.50    0.50    --  -47.30  19.00 -30.00  108
  8  ω     25.00 119.00   0.50    0.50    --   47.30  77.00-150.00  188
  9  ω    -26.00  42.00   0.50    0.50    --   47.30 -37.00 -30.00  136
 10  ω    -26.00  42.00   0.50    0.50    --   47.30 -37.00  90.00  136
 11  ω     35.00 121.00   0.50    0.50    --   47.30  37.00 150.00  172
 12  ω    -27.00  26.00   0.50    0.50    --   47.30 -19.00-180.00  106
 13  ω     35.00 121.00   0.50    0.50    --   47.30  37.00 150.00  172
 14  ω   -112.00 -36.00   0.50    1.00    -- -106.00 125.00  90.00  152
 15  ω   -177.00 -83.00   0.50    1.00    -- -106.00 -94.00 150.00  188
 16  ω   -112.00 -36.00   0.50    1.00    -- -106.00 125.00 -90.00  152
 17  ω   -112.00 -36.00   0.50    1.00    -- -106.00 125.00 -60.00  152
 18  ω   -112.00 -36.00   0.50    1.00    -- -106.00 125.00   0.00  152
 19  ω   -156.00-105.00   0.50    1.00    -- -106.00 -48.00-109.94  102
 20  ω   -175.00-148.00   0.50    1.00    -- -106.00 -52.00  -3.17   54
 21  ω   -169.00 -93.00   0.50    1.00    -- -106.00 -53.00  90.86  152
 22  ω   -121.00 -69.00   0.50    1.00    -- -106.00 139.00 -52.89  104
 23  ω   -106.00 -37.00   0.50    1.00    -- -106.00 125.00-180.00  138
 24  ω   -174.00-119.00   0.50    1.00    -- -106.00 -45.00-180.00  110
 25  ω   -110.00 -83.00   0.50    1.00    -- -106.00 -82.00  42.00   54
 26  ω   -142.00 -93.00   0.50    1.00    -- -106.00 -52.00  -3.17   98
 27  ω   -119.00 -84.00   0.50    1.00    -- -106.00 137.00 121.40   70
 28  ω   -112.00 -81.00   0.50    1.00    -- -106.00 125.00 -60.00   62
 29  ω   -131.00 -99.00   0.50    1.00    -- -106.00  82.00 163.00   64
 30  ω    -68.00 -37.00   0.50    1.00    -- -106.00  61.00-180.00   62
 31  ω    -69.00 -34.00   0.50    1.00    -- -106.00  61.00 120.00   70
 32  ω   -107.00 -63.00   0.50    1.00    -- -106.00 112.00  93.87   88
 33  ω   -122.00 -71.00   0.50    1.00    -- -106.00 141.00-134.87  102
 34  ω   -107.00 -71.00   0.50    1.00    -- -106.00 112.00  34.17   72
 35  ω    -97.00 -35.00   0.50    1.00    -- -106.00  77.00-150.00  124
 36  ω    -70.00 -35.00   0.50    1.00    -- -106.00  61.00 -90.00   70
 37  ω    112.00 145.00   0.50    1.00    --  113.25  45.00 -60.00   66
 38  ω     98.00 175.00   0.50    1.00    --  113.25  61.00  60.00  154
 39  ω     60.00  87.00   0.50    1.00    --  113.25 -94.00-120.00   54
 40  ω     68.00  95.00   0.50    1.00    --  113.25 -94.00   0.00   54
 41  ω     74.00 108.00   0.50    1.00    --  113.25-106.00-163.89   68
 42  ω    144.00 171.00   0.50    1.00    --  113.25  45.00 -90.00   54
 43  ω     80.00 106.00   0.50    1.00    --  113.25 -77.00-180.00   52
 44  ω     43.00  70.00   0.50    1.00    --  113.25 -61.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             5527
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      0.948
_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)+(0.0617P)²+0.6613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.029) H4(0.028) H6(0.026) H7(0.027) H11A(0.029) H11B(0.029)
 H01A(0.032) H01B(0.032) H01C(0.032) H01D(0.032) H14C(0.029) H14D(0.029)
 H3A(0.028) H4A(0.027) H6A(0.029) H7A(0.029) H00A(0.029) H00B(0.029) H12A(0.03)
 H12B(0.03) H13A(0.03) H13B(0.03) H14A(0.029) H14B(0.029)
 Fixed X: H3(0.32541) H4(0.247776) H6(0.286623) H7(0.366576) H11A(0.005231)
 H11B(0.179695) H01A(-0.070313) H01B(-0.192107) H01C(-0.124714) H01D(0.042666)
 H14C(0.254239) H14D(0.121568) H3A(1.002497) H4A(0.844345) H6A(0.765435)
 H7A(0.925333) H00A(0.320334) H00B(0.488484) H12A(0.698094) H12B(0.573206)
 H13A(0.478073) H13B(0.641368) H14A(0.394798) H14B(0.259272)
 Fixed Y: H3(0.587446) H4(0.441637) H6(0.598354) H7(0.743591) H11A(0.208968)
 H11B(0.120285) H01A(0.038952) H01B(0.09097) H01C(0.033098) H01D(-0.05827)
 H14C(0.056765) H14D(0.109797) H3A(0.234621) H4A(0.388732) H6A(0.518964)
 H7A(0.365647) H00A(0.862198) H00B(0.770141) H12A(0.883618) H12B(0.937396)
 H13A(1.037768) H13B(0.944264) H14A(0.871331) H14B(0.926272)
 Fixed Z: H3(1.188866) H4(1.172166) H6(0.85818) H7(0.874991) H11A(1.236638)
 H11B(1.246883) H01A(1.349026) H01B(1.250737) H01C(1.115425) H01D(1.121922)
 H14C(1.098208) H14D(1.004329) H3A(0.625054) H4A(0.639268) H6A(0.330938)
 H7A(0.316393) H00A(0.250317) H00B(0.260173) H12A(0.242229) H12B(0.145132)
 H13A(0.37076) H13B(0.377291) H14A(0.490493) H14B(0.398155)
;
_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
O1 O -0.00237(13) -0.02729(7) 1.24785(7) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.38594(15) 0.76861(9) 1.04173(9) 0.0254(2) Uani 1 1 d . . . . .
N2 N 0.20694(14) 0.42110(8) 1.00359(8) 0.0206(2) Uani 1 1 d . . . . .
N3 N 0.16871(14) 0.33431(8) 1.08780(8) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.19680(14) 0.41902(8) 0.91240(8) 0.0221(2) Uani 1 1 d . . . . .
N5 N 0.06676(14) 0.17722(8) 1.10838(8) 0.0217(2) Uani 1 1 d . . . . .
N6 N 0.06698(17) 0.26796(9) 0.79999(9) 0.0289(3) Uani 1 1 d . . . . .
C1 C 0.4101(2) 0.84690(12) 1.04246(12) 0.0342(3) Uani 1 1 d . . . . .
C2 C 0.34785(16) 0.67867(10) 1.03335(10) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.31588(17) 0.58938(10) 1.12220(10) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.325410 0.587446 1.188866 0.029 Uiso 1 1 calc R U . . .
C4 C 0.27003(17) 0.50338(10) 1.11239(10) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.247776 0.441637 1.172166 0.028 Uiso 1 1 calc R U . . .
C5 C 0.25697(16) 0.50869(10) 1.01354(10) 0.0212(2) Uani 1 1 d . . . . .
C6 C 0.29354(16) 0.59690(10) 0.92493(10) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.286623 0.598354 0.858180 0.026 Uiso 1 1 calc R U . . .
C7 C 0.34019(16) 0.68277(10) 0.93479(10) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.366576 0.743591 0.874991 0.027 Uiso 1 1 calc R U . . .
C8 C 0.12795(16) 0.27093(10) 1.04784(10) 0.0212(2) Uani 1 1 d . . . . .
C9 C 0.14659(16) 0.32404(10) 0.93813(10) 0.0213(2) Uani 1 1 d . . . . .
C10 C 0.10615(17) 0.29397(10) 0.86022(10) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.05593(18) 0.14690(10) 1.22077(10) 0.0246(3) Uani 1 1 d . . . . .
H11A H 0.005231 0.208968 1.236638 0.029 Uiso 1 1 calc R U . . .
H11B H 0.179695 0.120285 1.246883 0.029 Uiso 1 1 calc R U . . .
C12 C -0.06621(18) 0.06180(10) 1.27292(10) 0.0263(3) Uani 1 1 d . . . . .
H01A H -0.070313 0.038952 1.349026 0.032 Uiso 1 1 calc R U . . .
H01B H -0.192107 0.090970 1.250737 0.032 Uiso 1 1 calc R U . . .
C13 C 0.00076(19) 0.00419(10) 1.13842(10) 0.0270(3) Uani 1 1 d . . . . .
H01C H -0.124714 0.033098 1.115425 0.032 Uiso 1 1 calc R U . . .
H01D H 0.042666 -0.058270 1.121922 0.032 Uiso 1 1 calc R U . . .
C14 C 0.12653(18) 0.08679(10) 1.07999(10) 0.0244(3) Uani 1 1 d . . . . .
H14C H 0.254239 0.056765 1.098208 0.029 Uiso 1 1 calc R U . . .
H14D H 0.121568 0.109797 1.004329 0.029 Uiso 1 1 calc R U . . .
O1A O 0.51556(13) 1.00489(7) 0.24605(7) 0.0252(2) Uani 1 1 d . . . . .
N1A N 1.06789(15) 0.19445(9) 0.46136(8) 0.0249(2) Uani 1 1 d . . . . .
N2A N 0.68914(14) 0.55863(8) 0.49504(8) 0.0211(2) Uani 1 1 d . . . . .
N3A N 0.61696(14) 0.63964(8) 0.41139(8) 0.0216(2) Uani 1 1 d . . . . .
N4A N 0.66320(15) 0.57101(8) 0.58296(8) 0.0231(2) Uani 1 1 d . . . . .
N5A N 0.43597(15) 0.80256(8) 0.38815(8) 0.0231(2) Uani 1 1 d . . . . .
N6A N 0.4504(2) 0.74297(10) 0.69326(9) 0.0388(3) Uani 1 1 d . . . . .
C1A C 1.1440(2) 0.11698(11) 0.45613(11) 0.0311(3) Uani 1 1 d . . . . .
C2A C 0.97547(17) 0.28685(10) 0.46962(10) 0.0224(3) Uani 1 1 d . . . . .
C3A C 0.95380(17) 0.29228(10) 0.56596(10) 0.0234(3) Uani 1 1 d . . . . .
H3A H 1.002497 0.234621 0.625054 0.028 Uiso 1 1 calc R U . . .
C4A C 0.86006(17) 0.38311(10) 0.57433(10) 0.0229(3) Uani 1 1 d . . . . .
H4A H 0.844345 0.388732 0.639268 0.027 Uiso 1 1 calc R U . . .
C5A C 0.78919(16) 0.46601(9) 0.48667(10) 0.0210(2) Uani 1 1 d . . . . .
C6A C 0.81311(17) 0.46105(10) 0.39017(10) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.765435 0.518964 0.330938 0.029 Uiso 1 1 calc R U . . .
C7A C 0.90731(18) 0.37058(10) 0.38167(10) 0.0241(3) Uani 1 1 d . . . . .
H7A H 0.925333 0.365647 0.316393 0.029 Uiso 1 1 calc R U . . .
C8A C 0.53542(16) 0.71139(10) 0.44848(9) 0.0206(2) Uani 1 1 d . . . . .
C9A C 0.56568(17) 0.66801(10) 0.55608(10) 0.0220(3) Uani 1 1 d . . . . .
C10A C 0.50399(19) 0.70870(10) 0.63282(10) 0.0268(3) Uani 1 1 d . . . . .
C11A C 0.44422(18) 0.83301(10) 0.27572(10) 0.0239(3) Uani 1 1 d . . . . .
H00A H 0.320334 0.862198 0.250317 0.029 Uiso 1 1 calc R U . . .
H00B H 0.488484 0.770141 0.260173 0.029 Uiso 1 1 calc R U . . .
C12A C 0.57221(18) 0.91496(10) 0.22106(10) 0.0246(3) Uani 1 1 d . . . . .
H12A H 0.698094 0.883618 0.242229 0.030 Uiso 1 1 calc R U . . .
H12B H 0.573206 0.937396 0.145132 0.030 Uiso 1 1 calc R U . . .
C13A C 0.51580(18) 0.97461(10) 0.35501(10) 0.0253(3) Uani 1 1 d . . . . .
H13A H 0.478073 1.037768 0.370760 0.030 Uiso 1 1 calc R U . . .
H13B H 0.641368 0.944264 0.377291 0.030 Uiso 1 1 calc R U . . .
C14A C 0.38679(18) 0.89406(10) 0.41510(10) 0.0245(3) Uani 1 1 d . . . . .
H14A H 0.394798 0.871331 0.490493 0.029 Uiso 1 1 calc R U . . .
H14B H 0.259272 0.926272 0.398155 0.029 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
O1 C12 1.4285(16) . ?
O1 C13 1.4274(16) . ?
N1 C1 1.1553(18) . ?
N1 C2 1.4042(16) . ?
N2 N3 1.3490(14) . ?
N2 N4 1.3234(14) . ?
N2 C5 1.4195(16) . ?
N3 C8 1.3372(16) . ?
N4 C9 1.3428(16) . ?
N5 C8 1.3621(16) . ?
N5 C11 1.4670(16) . ?
N5 C14 1.4699(15) . ?
N6 C10 1.1518(17) . ?
C2 C3 1.3906(18) . ?
C2 C7 1.3883(17) . ?
C3 H3 0.9500 . ?
C4 C3 1.3835(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3935(17) . ?
C5 C6 1.3881(18) . ?
C6 H6 0.9500 . ?
C7 C6 1.3847(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4200(17) . ?
C9 C10 1.4262(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5127(18) . ?
C12 H01A 0.9900 . ?
C12 H01B 0.9900 . ?
C13 H01C 0.9900 . ?
C13 H01D 0.9900 . ?
C14 C13 1.5170(18) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
O1A C12A 1.4325(15) . ?
O1A C13A 1.4259(16) . ?
N1A C1A 1.1613(18) . ?
N1A C2A 1.4004(16) . ?
N2A N3A 1.3499(15) . ?
N2A N4A 1.3183(14) . ?
N2A C5A 1.4224(15) . ?
N3A C8A 1.3433(16) . ?
N4A C9A 1.3480(16) . ?
N5A C8A 1.3560(16) . ?
N5A C11A 1.4682(16) . ?
N5A C14A 1.4658(16) . ?
N6A C10A 1.1471(18) . ?
C2A C3A 1.3908(17) . ?
C2A C7A 1.3910(18) . ?
C3A H3A 0.9500 . ?
C4A C3A 1.3849(18) . ?
C4A H4A 0.9500 . ?
C5A C4A 1.3907(18) . ?
C5A C6A 1.3898(17) . ?
C6A H6A 0.9500 . ?
C7A C6A 1.3824(18) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.4248(17) . ?
C9A C10A 1.4224(18) . ?
C11A H00A 0.9900 . ?
C11A H00B 0.9900 . ?
C12A C11A 1.5158(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C13A 1.5187(18) . ?
C14A H14A 0.9900 . ?
C14A H14B 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
C13 O1 C12 109.87(9) . . ?
C1 N1 C2 175.06(14) . . ?
N3 N2 C5 121.23(10) . . ?
N4 N2 N3 116.27(10) . . ?
N4 N2 C5 122.50(10) . . ?
C8 N3 N2 103.75(10) . . ?
N2 N4 C9 103.02(10) . . ?
C8 N5 C11 116.29(10) . . ?
C8 N5 C14 119.10(10) . . ?
C11 N5 C14 112.73(10) . . ?
C3 C2 N1 120.12(11) . . ?
C7 C2 N1 118.14(11) . . ?
C7 C2 C3 121.73(12) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.24(12) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.01(12) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 N2 118.98(11) . . ?
C6 C5 N2 119.42(11) . . ?
C6 C5 C4 121.60(12) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.34(11) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.03(12) . . ?
C6 C7 H7 120.5 . . ?
N3 C8 N5 122.18(11) . . ?
N3 C8 C9 107.56(11) . . ?
N5 C8 C9 130.06(11) . . ?
N4 C9 C8 109.40(11) . . ?
N4 C9 C10 120.69(11) . . ?
C8 C9 C10 129.68(12) . . ?
N6 C10 C9 177.03(14) . . ?
N5 C11 H11A 109.9 . . ?
N5 C11 H11B 109.9 . . ?
N5 C11 C12 108.83(10) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O1 C12 C11 111.64(11) . . ?
O1 C12 H01A 109.3 . . ?
O1 C12 H01B 109.3 . . ?
C11 C12 H01A 109.3 . . ?
C11 C12 H01B 109.3 . . ?
H01A C12 H01B 108.0 . . ?
O1 C13 H01C 109.3 . . ?
O1 C13 H01D 109.3 . . ?
O1 C13 C14 111.58(10) . . ?
H01C C13 H01D 108.0 . . ?
C14 C13 H01C 109.3 . . ?
C14 C13 H01D 109.3 . . ?
N5 C14 C13 108.63(10) . . ?
N5 C14 H14C 110.0 . . ?
N5 C14 H14D 110.0 . . ?
C13 C14 H14C 110.0 . . ?
C13 C14 H14D 110.0 . . ?
H14C C14 H14D 108.3 . . ?
C13A O1A C12A 110.45(9) . . ?
C1A N1A C2A 178.94(13) . . ?
N3A N2A C5A 120.82(10) . . ?
N4A N2A N3A 116.49(10) . . ?
N4A N2A C5A 122.69(10) . . ?
C8A N3A N2A 103.86(10) . . ?
N2A N4A C9A 103.09(10) . . ?
C8A N5A C11A 119.36(10) . . ?
C8A N5A C14A 123.07(11) . . ?
C14A N5A C11A 112.09(10) . . ?
C3A C2A N1A 118.97(11) . . ?
C3A C2A C7A 121.69(11) . . ?
C7A C2A N1A 119.34(11) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A C2A 118.92(12) . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A H4A 120.3 . . ?
C3A C4A C5A 119.30(12) . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A N2A 119.67(11) . . ?
C6A C5A N2A 118.61(11) . . ?
C6A C5A C4A 121.72(11) . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A C5A 119.00(12) . . ?
C7A C6A H6A 120.5 . . ?
C2A C7A H7A 120.3 . . ?
C6A C7A C2A 119.36(12) . . ?
C6A C7A H7A 120.3 . . ?
N3A C8A N5A 121.59(11) . . ?
N3A C8A C9A 107.18(11) . . ?
N5A C8A C9A 131.09(11) . . ?
N4A C9A C8A 109.38(11) . . ?
N4A C9A C10A 119.95(12) . . ?
C10A C9A C8A 130.60(12) . . ?
N6A C10A C9A 178.23(16) . . ?
N5A C11A H00A 109.7 . . ?
N5A C11A H00B 109.7 . . ?
N5A C11A C12A 109.85(10) . . ?
H00A C11A H00B 108.2 . . ?
C12A C11A H00A 109.7 . . ?
C12A C11A H00B 109.7 . . ?
O1A C12A C11A 110.76(10) . . ?
O1A C12A H12A 109.5 . . ?
O1A C12A H12B 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
O1A C13A H13A 109.4 . . ?
O1A C13A H13B 109.4 . . ?
O1A C13A C14A 111.33(10) . . ?
H13A C13A H13B 108.0 . . ?
C14A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
N5A C14A C13A 109.71(10) . . ?
N5A C14A H14A 109.7 . . ?
N5A C14A H14B 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?

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
N1 C2 C3 C4 176.95(11) . . . . ?
N1 C2 C7 C6 -176.70(11) . . . . ?
N2 N3 C8 N5 -174.65(11) . . . . ?
N2 N3 C8 C9 0.74(12) . . . . ?
N2 N4 C9 C8 -0.01(13) . . . . ?
N2 N4 C9 C10 174.96(11) . . . . ?
N2 C5 C6 C7 179.23(11) . . . . ?
N3 N2 N4 C9 0.53(13) . . . . ?
N3 N2 C5 C4 1.29(17) . . . . ?
N3 N2 C5 C6 -179.39(10) . . . . ?
N3 C8 C9 N4 -0.48(14) . . . . ?
N3 C8 C9 C10 -174.87(12) . . . . ?
N4 N2 N3 C8 -0.83(13) . . . . ?
N4 N2 C5 C4 -178.02(11) . . . . ?
N4 N2 C5 C6 1.31(17) . . . . ?
N5 C8 C9 N4 174.42(12) . . . . ?
N5 C8 C9 C10 0.0(2) . . . . ?
N5 C11 C12 O1 56.78(14) . . . . ?
N5 C14 C13 O1 -56.84(14) . . . . ?
C2 C7 C6 C5 -0.48(18) . . . . ?
C3 C2 C7 C6 2.17(18) . . . . ?
C3 C4 C5 N2 -178.96(11) . . . . ?
C3 C4 C5 C6 1.73(18) . . . . ?
C4 C5 C6 C7 -1.46(18) . . . . ?
C5 N2 N3 C8 179.82(10) . . . . ?
C5 N2 N4 C9 179.87(10) . . . . ?
C5 C4 C3 C2 -0.06(18) . . . . ?
C7 C2 C3 C4 -1.90(19) . . . . ?
C8 N5 C11 C12 162.58(11) . . . . ?
C8 N5 C14 C13 -163.76(11) . . . . ?
C11 N5 C8 N3 -2.76(17) . . . . ?
C11 N5 C8 C9 -177.02(12) . . . . ?
C11 N5 C14 C13 54.72(14) . . . . ?
C12 O1 C13 C14 60.16(13) . . . . ?
C13 O1 C12 C11 -60.11(14) . . . . ?
C14 N5 C8 N3 -142.95(12) . . . . ?
C14 N5 C8 C9 42.79(18) . . . . ?
C14 N5 C11 C12 -54.76(14) . . . . ?
O1A C12A C11A N5A -56.79(13) . . . . ?
N1A C2A C3A C4A -179.07(11) . . . . ?
N1A C2A C7A C6A 178.80(11) . . . . ?
N2A N3A C8A N5A -175.65(11) . . . . ?
N2A N3A C8A C9A 0.45(13) . . . . ?
N2A N4A C9A C8A 0.22(13) . . . . ?
N2A N4A C9A C10A 177.53(11) . . . . ?
N2A C5A C4A C3A 178.57(11) . . . . ?
N2A C5A C6A C7A -178.84(11) . . . . ?
N3A N2A N4A C9A 0.07(14) . . . . ?
N3A N2A C5A C4A -179.15(11) . . . . ?
N3A N2A C5A C6A 0.76(17) . . . . ?
N3A C8A C9A N4A -0.44(14) . . . . ?
N3A C8A C9A C10A -177.37(13) . . . . ?
N4A N2A N3A C8A -0.35(14) . . . . ?
N4A N2A C5A C4A 1.58(18) . . . . ?
N4A N2A C5A C6A -178.51(11) . . . . ?
N5A C8A C9A N4A 175.15(12) . . . . ?
N5A C8A C9A C10A -1.8(2) . . . . ?
N5A C14A C13A O1A 56.14(14) . . . . ?
C2A C7A C6A C5A 0.11(19) . . . . ?
C3A C2A C7A C6A -1.01(19) . . . . ?
C4A C5A C6A C7A 1.06(19) . . . . ?
C5A N2A N3A C8A -179.66(10) . . . . ?
C5A N2A N4A C9A 179.38(11) . . . . ?
C5A C4A C3A C2A 0.42(18) . . . . ?
C6A C5A C4A C3A -1.34(19) . . . . ?
C7A C2A C3A C4A 0.74(19) . . . . ?
C8A N5A C11A C12A -100.39(13) . . . . ?
C8A N5A C14A C13A 99.89(14) . . . . ?
C11A N5A C8A N3A -11.30(17) . . . . ?
C11A N5A C8A C9A 173.65(12) . . . . ?
C11A N5A C14A C13A -53.69(14) . . . . ?
C12A O1A C13A C14A -59.83(13) . . . . ?
C13A O1A C12A C11A 60.04(13) . . . . ?
C14A N5A C8A N3A -163.08(11) . . . . ?
C14A N5A C8A C9A 21.9(2) . . . . ?
C14A N5A C11A C12A 54.29(13) . . . . ?


_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 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.554
# start Validation Reply Form
_vrf_PLAT315_008-005_a551_auto   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C1 Check
RESPONSE: C1 and C1A are in isocyano groups
;
# end Validation Reply Form
