# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_TCT_I_0_0001_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896119'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_0_0001_GPa    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.341 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_0_0001_GPa    
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.20 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT962_TCT_I_0_0001_GPa    
;
PROBLEM: Number of Input Relections with Sigma(Fo^2) =  0          3
RESPONSE: Data collected in a diamond anvil cell.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.455(3)
_cell_length_b                   9.0629(13)
_cell_length_c                   9.75(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.82(9)
_cell_angle_gamma                90
_cell_volume                     747.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    196
_cell_measurement_theta_min      2.2460
_cell_measurement_theta_max      17.4250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.040
_exptl_absorpt_correction_T_min  0.38552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.784
_oxdiff_exptl_absorpt_empirical_full_max 2.028
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         101.325
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1472
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         19.848
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.188
_diffrn_measured_fraction_theta_full 0.341
_diffrn_reflns_Laue_measured_fraction_max 0.188
_diffrn_reflns_Laue_measured_fraction_full 0.341
_diffrn_reflns_point_group_measured_fraction_max 0.164
_diffrn_reflns_point_group_measured_fraction_full 0.326
_reflns_number_total             1155
_reflns_number_gt                801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.138
_reflns_Friedel_fraction_full    0.309

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+0.0444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1157
_refine_ls_number_parameters     217
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5080(13) 0.7740(7) 0.811(3) 0.064(10) Uani 1 1 d . U . . .
C2 C 0.4865(13) 0.9205(9) 0.633(3) 0.062(10) Uani 1 1 d . U . . .
C3 C 0.2831(14) 0.8908(8) 0.766(3) 0.070(10) Uani 1 1 d . U . . .
C4 C 0.1210(13) 0.9250(10) 0.803(3) 0.079(10) Uani 1 1 d . U . . .
C5 C 0.6017(14) 0.6736(8) 0.889(3) 0.065(10) Uani 1 1 d . U . . .
C6 C 0.5527(16) 0.9877(12) 0.509(3) 0.088(11) Uani 1 1 d . U . . .
N1 N 0.3609(10) 0.8006(6) 0.853(2) 0.062(9) Uani 1 1 d . U . . .
N2 N 0.5782(10) 0.8285(7) 0.702(2) 0.074(9) Uani 1 1 d . U . . .
N3 N 0.3384(10) 0.9541(7) 0.657(2) 0.059(10) Uani 1 1 d . U . . .
N4 N -0.0083(15) 0.9536(14) 0.820(3) 0.112(11) Uani 1 1 d . U . . .
N5 N 0.6813(14) 0.5936(10) 0.950(3) 0.091(10) Uani 1 1 d . U . . .
N6 N 0.6058(18) 1.0471(15) 0.417(4) 0.117(12) Uani 1 1 d . U . . .
C7 C 1.0764(13) 1.0729(8) 0.348(2) 0.070(10) Uani 1 1 d . U . . .
C8 C 1.1703(13) 0.8745(7) 0.241(3) 0.065(10) Uani 1 1 d . U . . .
C9 C 0.9351(12) 0.9647(7) 0.179(2) 0.068(10) Uani 1 1 d . U . . .
C10 C 0.7945(14) 0.9568(9) 0.103(3) 0.065(10) Uani 1 1 d . U . . .
C11 C 1.0897(14) 1.1850(10) 0.451(3) 0.075(10) Uani 1 1 d . U . . .
C12 C 1.2948(16) 0.7686(9) 0.225(3) 0.078(11) Uani 1 1 d . U . . .
N7 N 0.9452(10) 1.0776(6) 0.2677(19) 0.059(9) Uani 1 1 d . U . . .
N8 N 1.1948(10) 0.9757(6) 0.340(2) 0.082(10) Uani 1 1 d . U . . .
N9 N 1.0440(11) 0.8619(6) 0.160(2) 0.060(9) Uani 1 1 d . U . . .
N10 N 0.6796(15) 0.9461(11) 0.043(3) 0.101(11) Uani 1 1 d . U . . .
N11 N 1.0925(17) 1.2750(12) 0.539(3) 0.100(11) Uani 1 1 d . U . . .
N12 N 1.3964(15) 0.6851(10) 0.219(3) 0.115(11) Uani 1 1 d . 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
C1 N2 1.32(2) . ?
C1 N1 1.337(9) . ?
C1 C5 1.42(2) . ?
C2 N3 1.313(10) . ?
C2 N2 1.32(2) . ?
C2 C6 1.48(3) . ?
C3 N3 1.30(2) . ?
C3 N1 1.35(2) . ?
C3 C4 1.455(10) . ?
C4 N4 1.138(12) . ?
C5 N5 1.15(2) . ?
C6 N6 1.15(3) . ?
C7 N8 1.336(11) . ?
C7 N7 1.35(2) . ?
C7 C11 1.44(3) . ?
C8 N9 1.32(3) . ?
C8 N8 1.35(3) . ?
C8 C12 1.435(12) . ?
C9 N9 1.325(9) . ?
C9 N7 1.34(2) . ?
C9 C10 1.39(3) . ?
C10 N10 1.13(3) . ?
C11 N11 1.18(3) . ?
C12 N12 1.147(13) . ?

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
N2 C1 N1 127.5(17) . . ?
N2 C1 C5 114.7(8) . . ?
N1 C1 C5 117.8(15) . . ?
N3 C2 N2 127.9(15) . . ?
N3 C2 C6 115.0(16) . . ?
N2 C2 C6 117.0(9) . . ?
N3 C3 N1 127.4(8) . . ?
N3 C3 C4 117.2(17) . . ?
N1 C3 C4 115.3(16) . . ?
N4 C4 C3 174(3) . . ?
N5 C5 C1 177.9(12) . . ?
N6 C6 C2 176(2) . . ?
C1 N1 C3 111.4(14) . . ?
C2 N2 C1 112.3(9) . . ?
C3 N3 C2 113.3(15) . . ?
N8 C7 N7 127.0(16) . . ?
N8 C7 C11 116.8(19) . . ?
N7 C7 C11 116.2(10) . . ?
N9 C8 N8 127.0(8) . . ?
N9 C8 C12 117.6(18) . . ?
N8 C8 C12 115(2) . . ?
N9 C9 N7 126.0(18) . . ?
N9 C9 C10 118.8(15) . . ?
N7 C9 C10 115.2(9) . . ?
N10 C10 C9 178.0(13) . . ?
N11 C11 C7 176.3(10) . . ?
N12 C12 C8 176(3) . . ?
C9 N7 C7 113.1(9) . . ?
C7 N8 C8 112.2(17) . . ?
C8 N9 C9 114.4(15) . . ?

_refine_diff_density_max         0.093
_refine_diff_density_min         -0.106
_refine_diff_density_rms         0.026

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_0_14_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896120'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_0_14_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.345 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_0_14_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.05 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.2704(11)
_cell_length_b                   8.9463(9)
_cell_length_c                   9.698(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.54(4)
_cell_angle_gamma                90
_cell_volume                     717.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    206
_cell_measurement_theta_min      1.9430
_cell_measurement_theta_max      14.5140

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_exptl_absorpt_empirical_full_max 3.015
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         140000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1400
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         19.904
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.184
_diffrn_measured_fraction_theta_full 0.345
_diffrn_reflns_Laue_measured_fraction_max 0.184
_diffrn_reflns_Laue_measured_fraction_full 0.345
_diffrn_reflns_point_group_measured_fraction_max 0.154
_diffrn_reflns_point_group_measured_fraction_full 0.315
_reflns_number_total             1049
_reflns_number_gt                676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.587
_reflns_Friedel_fraction_max     0.120
_reflns_Friedel_fraction_full    0.281

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -4.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1049
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5100(16) 0.7760(12) 0.812(4) 0.078(17) Uani 1 1 d . . . . .
C2 C 0.4842(17) 0.9168(11) 0.627(4) 0.10(2) Uani 1 1 d . . . . .
C3 C 0.2774(14) 0.8883(11) 0.764(4) 0.087(17) Uani 1 1 d . . . . .
C4 C 0.1103(17) 0.9235(13) 0.797(4) 0.09(2) Uani 1 1 d . . . . .
C5 C 0.6120(16) 0.6772(11) 0.903(4) 0.09(2) Uani 1 1 d . . . . .
C6 C 0.551(2) 0.9899(19) 0.506(6) 0.14(3) Uani 1 1 d . . . . .
N1 N 0.3582(12) 0.8014(8) 0.853(3) 0.095(17) Uani 1 1 d . . . . .
N2 N 0.5819(14) 0.8296(10) 0.704(3) 0.072(17) Uani 1 1 d . . . . .
N3 N 0.3330(12) 0.9518(9) 0.656(3) 0.092(16) Uani 1 1 d . . . . .
N4 N -0.0216(18) 0.9551(19) 0.813(5) 0.12(3) Uani 1 1 d . . . . .
N5 N 0.6952(18) 0.5991(13) 0.962(4) 0.086(18) Uani 1 1 d . . . . .
N6 N 0.615(2) 1.048(3) 0.421(7) 0.15(4) Uani 1 1 d . . . . .
C7 C 1.0840(18) 1.0741(12) 0.341(4) 0.08(2) Uani 1 1 d . . . . .
C8 C 1.1755(17) 0.8733(10) 0.239(4) 0.085(19) Uani 1 1 d . . . . .
C9 C 0.9370(15) 0.9658(11) 0.180(4) 0.081(19) Uani 1 1 d . . . . .
C10 C 0.7881(18) 0.9588(12) 0.109(4) 0.10(2) Uani 1 1 d . . . . .
C11 C 1.0926(19) 1.1876(14) 0.457(6) 0.15(3) Uani 1 1 d . . . . .
C12 C 1.304(2) 0.7638(13) 0.225(4) 0.07(2) Uani 1 1 d . . . . .
N7 N 0.9484(14) 1.0799(9) 0.274(3) 0.091(18) Uani 1 1 d . . . . .
N8 N 1.2020(15) 0.9747(11) 0.343(4) 0.10(2) Uani 1 1 d . . . . .
N9 N 1.0458(15) 0.8600(9) 0.159(3) 0.095(18) Uani 1 1 d . . . . .
N10 N 0.6697(19) 0.9483(15) 0.046(5) 0.12(3) Uani 1 1 d . . . . .
N11 N 1.095(2) 1.2742(16) 0.543(5) 0.10(3) Uani 1 1 d . . . . .
N12 N 1.4069(19) 0.6808(13) 0.217(5) 0.12(2) 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
C1 N2 1.30(4) . ?
C1 N1 1.34(2) . ?
C1 C5 1.50(3) . ?
C2 N3 1.322(17) . ?
C2 N2 1.34(3) . ?
C2 C6 1.46(6) . ?
C3 N3 1.28(4) . ?
C3 N1 1.34(3) . ?
C3 C4 1.455(18) . ?
C4 N4 1.140(19) . ?
C5 N5 1.13(3) . ?
C6 N6 1.12(6) . ?
C7 N7 1.29(3) . ?
C7 N8 1.321(19) . ?
C7 C11 1.52(5) . ?
C8 N9 1.32(3) . ?
C8 N8 1.38(4) . ?
C8 C12 1.455(18) . ?
C9 N9 1.324(16) . ?
C9 N7 1.37(3) . ?
C9 C10 1.41(3) . ?
C10 N10 1.16(4) . ?
C11 N11 1.14(5) . ?
C12 N12 1.129(18) . ?

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
N2 C1 N1 128(2) . . ?
N2 C1 C5 115.6(14) . . ?
N1 C1 C5 116(3) . . ?
N3 C2 N2 126(3) . . ?
N3 C2 C6 116(2) . . ?
N2 C2 C6 118.4(15) . . ?
N3 C3 N1 127.2(12) . . ?
N3 C3 C4 116(2) . . ?
N1 C3 C4 117(3) . . ?
N4 C4 C3 175(4) . . ?
N5 C5 C1 174(3) . . ?
N6 C6 C2 173(4) . . ?
C3 N1 C1 112(2) . . ?
C1 N2 C2 112.5(15) . . ?
C3 N3 C2 114.6(19) . . ?
N7 C7 N8 133(2) . . ?
N7 C7 C11 112.3(15) . . ?
N8 C7 C11 114(3) . . ?
N9 C8 N8 127.7(13) . . ?
N9 C8 C12 119(2) . . ?
N8 C8 C12 114(2) . . ?
N9 C9 N7 126(2) . . ?
N9 C9 C10 119(2) . . ?
N7 C9 C10 114.4(14) . . ?
N10 C10 C9 176(3) . . ?
N11 C11 C7 178(3) . . ?
N12 C12 C8 178(4) . . ?
C7 N7 C9 110.9(14) . . ?
C7 N8 C8 108(2) . . ?
C8 N9 C9 113(2) . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.053

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_1_38_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896123'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_1_38_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.332 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_1_38_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.82 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   7.8573(4)
_cell_length_b                   8.5876(4)
_cell_length_c                   9.533(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.103(11)
_cell_angle_gamma                90
_cell_volume                     643.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    317
_cell_measurement_theta_min      3.1220
_cell_measurement_theta_max      16.2030

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_min  0.56150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1375000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1296
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         19.695
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.196
_diffrn_measured_fraction_theta_full 0.332
_diffrn_reflns_Laue_measured_fraction_max 0.196
_diffrn_reflns_Laue_measured_fraction_full 0.332
_diffrn_reflns_point_group_measured_fraction_max 0.166
_diffrn_reflns_point_group_measured_fraction_full 0.305
_reflns_number_total             988
_reflns_number_gt                831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.134
_reflns_Friedel_fraction_full    0.273

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.3171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -3.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         988
_refine_ls_number_parameters     217
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5143(10) 0.7791(7) 0.818(2) 0.058(11) Uani 1 1 d . . . . .
C2 C 0.4838(11) 0.9135(7) 0.622(3) 0.055(13) Uani 1 1 d . . . . .
C3 C 0.2679(9) 0.8916(7) 0.766(2) 0.061(11) Uani 1 1 d . . . . .
C4 C 0.0925(9) 0.9287(7) 0.803(2) 0.068(13) Uani 1 1 d . . . . .
C5 C 0.6239(10) 0.6846(7) 0.905(3) 0.064(12) Uani 1 1 d . . . . .
C6 C 0.5563(13) 0.9842(11) 0.498(3) 0.071(16) Uani 1 1 d . . . . .
N1 N 0.3561(8) 0.8090(5) 0.861(2) 0.050(10) Uani 1 1 d . . . . .
N2 N 0.5868(8) 0.8267(6) 0.698(2) 0.046(11) Uani 1 1 d . . . . .
N3 N 0.3211(9) 0.9469(7) 0.644(2) 0.052(10) Uani 1 1 d . . . . .
N4 N -0.0484(10) 0.9604(9) 0.813(3) 0.072(14) Uani 1 1 d . . . . .
N5 N 0.7219(9) 0.6134(7) 0.966(2) 0.057(11) Uani 1 1 d . . . . .
N6 N 0.6148(13) 1.0507(13) 0.406(4) 0.103(19) Uani 1 1 d . . . . .
C7 C 1.0914(9) 1.0720(7) 0.346(2) 0.058(13) Uani 1 1 d . . . . .
C8 C 1.1859(10) 0.8651(7) 0.236(2) 0.045(11) Uani 1 1 d . . . . .
C9 C 0.9372(10) 0.9668(7) 0.176(2) 0.062(11) Uani 1 1 d . . . . .
C10 C 0.7770(11) 0.9643(8) 0.100(2) 0.050(10) Uani 1 1 d . . . . .
C11 C 1.1046(11) 1.1868(9) 0.465(3) 0.067(15) Uani 1 1 d . . . . .
C12 C 1.3230(11) 0.7532(7) 0.217(3) 0.054(13) Uani 1 1 d . . . . .
N7 N 0.9535(8) 1.0842(6) 0.2741(19) 0.061(10) Uani 1 1 d . . . . .
N8 N 1.2144(8) 0.9668(7) 0.339(2) 0.043(10) Uani 1 1 d . . . . .
N9 N 1.0499(9) 0.8546(5) 0.1552(19) 0.052(10) Uani 1 1 d . . . . .
N10 N 0.6476(11) 0.9597(8) 0.051(2) 0.088(14) Uani 1 1 d . . . . .
N11 N 1.1007(11) 1.2757(9) 0.552(3) 0.056(9) Uani 1 1 d . U . . .
N12 N 1.4346(10) 0.6695(7) 0.205(2) 0.055(12) 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
C1 N1 1.337(11) . ?
C1 N2 1.34(3) . ?
C1 C5 1.45(2) . ?
C2 N2 1.32(2) . ?
C2 N3 1.327(11) . ?
C2 C6 1.44(3) . ?
C3 N3 1.32(3) . ?
C3 N1 1.35(2) . ?
C3 C4 1.460(12) . ?
C4 N4 1.145(9) . ?
C5 N5 1.14(2) . ?
C6 N6 1.15(3) . ?
C7 N7 1.288(18) . ?
C7 N8 1.325(9) . ?
C7 C11 1.51(3) . ?
C8 N9 1.318(18) . ?
C8 N8 1.33(2) . ?
C8 C12 1.455(11) . ?
C9 N9 1.325(10) . ?
C9 N7 1.378(19) . ?
C9 C10 1.451(19) . ?
C10 N10 1.120(16) . ?
C11 N11 1.12(3) . ?
C12 N12 1.140(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 127.1(14) . . ?
N1 C1 C5 118.9(16) . . ?
N2 C1 C5 114.0(9) . . ?
N2 C2 N3 128.9(17) . . ?
N2 C2 C6 116.3(10) . . ?
N3 C2 C6 114.8(15) . . ?
N3 C3 N1 128.4(8) . . ?
N3 C3 C4 115.9(14) . . ?
N1 C3 C4 115.7(17) . . ?
N4 C4 C3 171(3) . . ?
N5 C5 C1 173.9(15) . . ?
N6 C6 C2 175(2) . . ?
C1 N1 C3 111.6(15) . . ?
C2 N2 C1 112.2(9) . . ?
C3 N3 C2 111.5(14) . . ?
N7 C7 N8 129.8(14) . . ?
N7 C7 C11 114.0(8) . . ?
N8 C7 C11 115.9(14) . . ?
N9 C8 N8 127.6(8) . . ?
N9 C8 C12 118.9(14) . . ?
N8 C8 C12 113.5(13) . . ?
N9 C9 N7 125.1(13) . . ?
N9 C9 C10 119.5(13) . . ?
N7 C9 C10 115.3(8) . . ?
N10 C10 C9 175(2) . . ?
N11 C11 C7 174.2(12) . . ?
N12 C12 C8 177.3(16) . . ?
C7 N7 C9 112.3(8) . . ?
C7 N8 C8 111.3(12) . . ?
C8 N9 C9 113.7(12) . . ?

_refine_diff_density_max         0.093
_refine_diff_density_min         -0.111
_refine_diff_density_rms         0.025

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_0_35_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896121'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_0_35_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.341 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_0_35_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.97 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.1489(7)
_cell_length_b                   8.8529(5)
_cell_length_c                   9.679(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.55(2)
_cell_angle_gamma                90
_cell_volume                     698.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    225
_cell_measurement_theta_min      1.9620
_cell_measurement_theta_max      13.4350


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.042
_exptl_absorpt_correction_T_min  0.17047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.699
_oxdiff_exptl_absorpt_empirical_full_max 4.005
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         350000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1404
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         19.844
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.187
_diffrn_measured_fraction_theta_full 0.341
_diffrn_reflns_Laue_measured_fraction_max 0.187
_diffrn_reflns_Laue_measured_fraction_full 0.341
_diffrn_reflns_point_group_measured_fraction_max 0.158
_diffrn_reflns_point_group_measured_fraction_full 0.316
_reflns_number_total             1042
_reflns_number_gt                765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_max     0.127
_reflns_Friedel_fraction_full    0.288

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+0.1659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -7.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1042
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5126(13) 0.7758(9) 0.813(3) 0.074(14) Uani 1 1 d . . . . .
C2 C 0.4858(14) 0.9169(10) 0.628(4) 0.103(18) Uani 1 1 d . . . . .
C3 C 0.2746(12) 0.8899(9) 0.766(3) 0.073(14) Uani 1 1 d . . . . .
C4 C 0.1055(13) 0.9254(10) 0.798(3) 0.083(18) Uani 1 1 d . . . . .
C5 C 0.6110(13) 0.6789(9) 0.900(3) 0.088(17) Uani 1 1 d . . . . .
C6 C 0.5541(17) 0.9882(14) 0.503(5) 0.10(2) Uani 1 1 d . . . . .
N1 N 0.3577(10) 0.8029(7) 0.858(3) 0.071(12) Uani 1 1 d . . . . .
N2 N 0.5826(11) 0.8292(7) 0.703(3) 0.082(14) Uani 1 1 d . . . . .
N3 N 0.3303(10) 0.9499(8) 0.652(3) 0.074(13) Uani 1 1 d . . . . .
N4 N -0.0290(14) 0.9560(13) 0.814(4) 0.10(2) Uani 1 1 d . . . . .
N5 N 0.7023(13) 0.6032(10) 0.960(3) 0.075(14) Uani 1 1 d . . . . .
N6 N 0.6128(19) 1.0505(18) 0.417(5) 0.11(3) Uani 1 1 d . . . . .
C7 C 1.0842(14) 1.0729(10) 0.346(3) 0.088(19) Uani 1 1 d . . . . .
C8 C 1.1773(14) 0.8710(9) 0.238(3) 0.062(15) Uani 1 1 d . . . . .
C9 C 0.9362(13) 0.9653(9) 0.179(3) 0.063(14) Uani 1 1 d . . . . .
C10 C 0.7856(17) 0.9603(10) 0.105(3) 0.076(15) Uani 1 1 d . . . . .
C11 C 1.0980(16) 1.1866(12) 0.462(5) 0.11(2) Uani 1 1 d . . . . .
C12 C 1.3090(15) 0.7622(10) 0.222(3) 0.060(16) Uani 1 1 d . . . . .
N7 N 0.9499(12) 1.0803(7) 0.276(2) 0.072(13) Uani 1 1 d . . . . .
N8 N 1.2050(11) 0.9723(8) 0.343(3) 0.069(15) Uani 1 1 d . . . . .
N9 N 1.0463(13) 0.8583(7) 0.161(3) 0.072(14) Uani 1 1 d . . . . .
N10 N 0.6657(16) 0.9519(11) 0.045(3) 0.107(18) Uani 1 1 d . . . . .
N11 N 1.0979(15) 1.2745(13) 0.549(4) 0.08(2) Uani 1 1 d . . . . .
N12 N 1.4135(14) 0.6788(10) 0.210(4) 0.13(2) 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
C1 N2 1.30(3) . ?
C1 N1 1.359(18) . ?
C1 C5 1.44(3) . ?
C2 N2 1.32(3) . ?
C2 N3 1.322(14) . ?
C2 C6 1.48(5) . ?
C3 N3 1.31(4) . ?
C3 N1 1.35(3) . ?
C3 C4 1.450(15) . ?
C4 N4 1.141(14) . ?
C5 N5 1.16(3) . ?
C6 N6 1.11(5) . ?
C7 N7 1.28(3) . ?
C7 N8 1.328(14) . ?
C7 C11 1.51(4) . ?
C8 N9 1.30(3) . ?
C8 N8 1.37(3) . ?
C8 C12 1.451(15) . ?
C9 N9 1.317(14) . ?
C9 N7 1.39(2) . ?
C9 C10 1.42(3) . ?
C10 N10 1.13(3) . ?
C11 N11 1.14(4) . ?
C12 N12 1.134(14) . ?

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
N2 C1 N1 127.6(17) . . ?
N2 C1 C5 116.6(12) . . ?
N1 C1 C5 116(2) . . ?
N2 C2 N3 127(2) . . ?
N2 C2 C6 118.3(13) . . ?
N3 C2 C6 114.6(19) . . ?
N3 C3 N1 127.5(10) . . ?
N3 C3 C4 115.5(18) . . ?
N1 C3 C4 117(2) . . ?
N4 C4 C3 175(3) . . ?
N5 C5 C1 173(2) . . ?
N6 C6 C2 174(4) . . ?
C3 N1 C1 110.7(19) . . ?
C1 N2 C2 113.5(13) . . ?
C3 N3 C2 113.3(17) . . ?
N7 C7 N8 130.7(19) . . ?
N7 C7 C11 114.6(12) . . ?
N8 C7 C11 114.2(19) . . ?
N9 C8 N8 127.5(11) . . ?
N9 C8 C12 119.0(19) . . ?
N8 C8 C12 113.3(19) . . ?
N9 C9 N7 124.3(17) . . ?
N9 C9 C10 120.0(17) . . ?
N7 C9 C10 115.5(11) . . ?
N10 C10 C9 178.1(11) . . ?
N11 C11 C7 175.5(17) . . ?
N12 C12 C8 179(2) . . ?
C7 N7 C9 112.5(11) . . ?
C7 N8 C8 109.6(18) . . ?
C8 N9 C9 114.9(16) . . ?

_refine_diff_density_max         0.148
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.042

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_1_99_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896125'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_1_99_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.338 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_1_99_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.80 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   7.78108(18)
_cell_length_b                   8.47624(15)
_cell_length_c                   9.491(2)
_cell_angle_alpha                90
_cell_angle_beta                 89.760(6)
_cell_angle_gamma                90
_cell_volume                     625.97(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    283
_cell_measurement_theta_min      2.0530
_cell_measurement_theta_max      16.6730

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_min  0.10195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.636
_oxdiff_exptl_absorpt_empirical_full_max 6.801
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1985000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1268
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         19.181
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.214
_diffrn_measured_fraction_theta_full 0.338
_diffrn_reflns_Laue_measured_fraction_max 0.214
_diffrn_reflns_Laue_measured_fraction_full 0.338
_diffrn_reflns_point_group_measured_fraction_max 0.180
_diffrn_reflns_point_group_measured_fraction_full 0.307
_reflns_number_total             967
_reflns_number_gt                775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_max     0.141
_reflns_Friedel_fraction_full    0.271

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         967
_refine_ls_number_parameters     217
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5163(14) 0.7788(9) 0.818(3) 0.051(14) Uani 1 1 d . . . . .
C2 C 0.4852(14) 0.9107(9) 0.622(3) 0.053(16) Uani 1 1 d . . . . .
C3 C 0.2649(11) 0.8904(9) 0.765(3) 0.063(14) Uani 1 1 d . . . . .
C4 C 0.0887(12) 0.9284(9) 0.803(3) 0.088(17) Uani 1 1 d . . . . .
C5 C 0.6289(13) 0.6858(9) 0.906(3) 0.069(16) Uani 1 1 d . . . . .
C6 C 0.5524(18) 0.9806(15) 0.496(5) 0.09(2) Uani 1 1 d . . . . .
N1 N 0.3560(11) 0.8104(8) 0.863(3) 0.058(13) Uani 1 1 d . . . . .
N2 N 0.5864(12) 0.8263(9) 0.697(3) 0.057(14) Uani 1 1 d . . . . .
N3 N 0.3171(12) 0.9448(9) 0.642(3) 0.053(14) Uani 1 1 d . . . . .
N4 N -0.0537(14) 0.9604(12) 0.821(4) 0.095(19) Uani 1 1 d . . . . .
N5 N 0.7280(14) 0.6170(9) 0.972(3) 0.068(15) Uani 1 1 d . . . . .
N6 N 0.614(2) 1.047(2) 0.404(5) 0.13(3) Uani 1 1 d . . . . .
C7 C 1.0939(12) 1.0731(10) 0.347(3) 0.059(17) Uani 1 1 d . . . . .
C8 C 1.1881(14) 0.8629(9) 0.235(3) 0.050(16) Uani 1 1 d . . . . .
C9 C 0.9365(13) 0.9674(9) 0.172(3) 0.068(14) Uani 1 1 d . . . . .
C10 C 0.7748(13) 0.9652(9) 0.102(3) 0.061(14) Uani 1 1 d . . . . .
C11 C 1.1050(16) 1.1885(13) 0.461(4) 0.08(2) Uani 1 1 d . . . . .
C12 C 1.3271(15) 0.7493(10) 0.214(4) 0.047(10) Uani 1 1 d . U . . .
N7 N 0.9540(11) 1.0859(8) 0.276(3) 0.075(13) Uani 1 1 d . . . . .
N8 N 1.2170(11) 0.9647(9) 0.339(3) 0.051(14) Uani 1 1 d . . . . .
N9 N 1.0499(12) 0.8526(7) 0.154(3) 0.068(14) Uani 1 1 d . . . . .
N10 N 0.6401(15) 0.9621(11) 0.055(4) 0.098(18) Uani 1 1 d . . . . .
N11 N 1.1013(16) 1.2781(13) 0.547(4) 0.08(2) Uani 1 1 d . . . . .
N12 N 1.4374(15) 0.6638(11) 0.203(3) 0.057(10) Uani 1 1 d . 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
C1 N2 1.33(4) . ?
C1 N1 1.345(16) . ?
C1 C5 1.45(3) . ?
C2 N2 1.28(3) . ?
C2 N3 1.354(15) . ?
C2 C6 1.43(4) . ?
C3 N3 1.32(4) . ?
C3 N1 1.35(3) . ?
C3 C4 1.452(16) . ?
C4 N4 1.153(14) . ?
C5 N5 1.15(3) . ?
C6 N6 1.15(5) . ?
C7 N7 1.29(3) . ?
C7 N8 1.329(12) . ?
C7 C11 1.46(4) . ?
C8 N9 1.33(3) . ?
C8 N8 1.33(3) . ?
C8 C12 1.461(15) . ?
C9 N9 1.324(12) . ?
C9 N7 1.41(3) . ?
C9 C10 1.43(2) . ?
C10 N10 1.14(2) . ?
C11 N11 1.12(4) . ?
C12 N12 1.128(14) . ?

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
N2 C1 N1 126.4(19) . . ?
N2 C1 C5 114.6(13) . . ?
N1 C1 C5 119(2) . . ?
N2 C2 N3 129(2) . . ?
N2 C2 C6 118.2(14) . . ?
N3 C2 C6 112.6(19) . . ?
N3 C3 N1 128.6(11) . . ?
N3 C3 C4 115.3(19) . . ?
N1 C3 C4 116(2) . . ?
N4 C4 C3 174(4) . . ?
N5 C5 C1 175.3(16) . . ?
N6 C6 C2 173(4) . . ?
C1 N1 C3 112(2) . . ?
C2 N2 C1 113.5(13) . . ?
C3 N3 C2 110.4(19) . . ?
N7 C7 N8 129(2) . . ?
N7 C7 C11 112.6(11) . . ?
N8 C7 C11 117.7(19) . . ?
N9 C8 N8 127.6(11) . . ?
N9 C8 C12 119(2) . . ?
N8 C8 C12 113.8(18) . . ?
N9 C9 N7 123.0(18) . . ?
N9 C9 C10 121.2(18) . . ?
N7 C9 C10 115.1(11) . . ?
N10 C10 C9 175(3) . . ?
N11 C11 C7 175.1(13) . . ?
N12 C12 C8 177(3) . . ?
C7 N7 C9 113.0(11) . . ?
C8 N8 C7 111.8(17) . . ?
C9 N9 C8 114.8(18) . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_2_38_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896126'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_2_38_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.336 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_2_38_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.75 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   7.75291(15)
_cell_length_b                   8.41359(13)
_cell_length_c                   9.4554(19)
_cell_angle_alpha                90
_cell_angle_beta                 89.589(5)
_cell_angle_gamma                90
_cell_volume                     616.76(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    295
_cell_measurement_theta_min      2.0670
_cell_measurement_theta_max      16.7740

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_min  0.39460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.783
_oxdiff_exptl_absorpt_empirical_full_max 2.036
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2375000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1242
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         19.254
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.211
_diffrn_measured_fraction_theta_full 0.336
_diffrn_reflns_Laue_measured_fraction_max 0.211
_diffrn_reflns_Laue_measured_fraction_full 0.336
_diffrn_reflns_point_group_measured_fraction_max 0.177
_diffrn_reflns_point_group_measured_fraction_full 0.305
_reflns_number_total             947
_reflns_number_gt                751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_max     0.139
_reflns_Friedel_fraction_full    0.269

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²+0.1849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -7.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         947
_refine_ls_number_parameters     217
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5161(15) 0.7793(10) 0.818(3) 0.061(17) Uani 1 1 d . . . . .
C2 C 0.4822(16) 0.9084(10) 0.617(4) 0.049(18) Uani 1 1 d . . . . .
C3 C 0.2643(12) 0.8904(9) 0.770(3) 0.039(15) Uani 1 1 d . . . . .
C4 C 0.0869(12) 0.9284(10) 0.804(3) 0.057(16) Uani 1 1 d . . . . .
C5 C 0.6291(13) 0.6871(10) 0.909(4) 0.062(16) Uani 1 1 d . . . . .
C6 C 0.551(2) 0.9776(18) 0.495(5) 0.11(3) Uani 1 1 d . . . . .
N1 N 0.3562(11) 0.8117(8) 0.864(3) 0.061(14) Uani 1 1 d . . . . .
N2 N 0.5859(13) 0.8252(9) 0.698(3) 0.056(15) Uani 1 1 d . . . . .
N3 N 0.3142(13) 0.9416(9) 0.644(4) 0.057(16) Uani 1 1 d . . . . .
N4 N -0.0564(14) 0.9617(13) 0.821(4) 0.075(19) Uani 1 1 d . . . . .
N5 N 0.7328(13) 0.6191(10) 0.971(3) 0.053(16) Uani 1 1 d . . . . .
N6 N 0.6125(18) 1.041(2) 0.402(5) 0.09(3) Uani 1 1 d . . . . .
C7 C 1.0953(12) 1.0746(11) 0.351(3) 0.052(19) Uani 1 1 d . . . . .
C8 C 1.1867(13) 0.8628(9) 0.230(4) 0.052(17) Uani 1 1 d . . . . .
C9 C 0.9365(15) 0.9674(10) 0.172(3) 0.070(16) Uani 1 1 d . . . . .
C10 C 0.7725(14) 0.9669(10) 0.107(3) 0.054(16) Uani 1 1 d . . . . .
C11 C 1.1051(16) 1.1896(14) 0.460(4) 0.08(2) Uani 1 1 d . . . . .
C12 C 1.3284(17) 0.7481(11) 0.208(4) 0.045(18) Uani 1 1 d . . . . .
N7 N 0.9542(12) 1.0869(9) 0.276(3) 0.068(15) Uani 1 1 d . . . . .
N8 N 1.2135(12) 0.9650(9) 0.338(3) 0.050(15) Uani 1 1 d . . . . .
N9 N 1.0482(12) 0.8522(8) 0.157(3) 0.065(15) Uani 1 1 d . . . . .
N10 N 0.6374(14) 0.9630(11) 0.055(4) 0.10(2) Uani 1 1 d . . . . .
N11 N 1.1029(16) 1.2812(15) 0.545(4) 0.08(2) Uani 1 1 d . . . . .
N12 N 1.4362(15) 0.6617(10) 0.203(3) 0.050(10) Uani 1 1 d . 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
C1 N2 1.31(4) . ?
C1 N1 1.339(18) . ?
C1 C5 1.46(3) . ?
C2 N2 1.32(3) . ?
C2 N3 1.355(15) . ?
C2 C6 1.39(5) . ?
C3 N1 1.32(3) . ?
C3 N3 1.32(4) . ?
C3 C4 1.447(15) . ?
C4 N4 1.155(14) . ?
C5 N5 1.15(3) . ?
C6 N6 1.14(5) . ?
C7 N8 1.305(13) . ?
C7 N7 1.31(3) . ?
C7 C11 1.42(4) . ?
C8 N9 1.29(3) . ?
C8 N8 1.35(3) . ?
C8 C12 1.476(16) . ?
C9 N9 1.306(13) . ?
C9 N7 1.41(3) . ?
C9 C10 1.42(3) . ?
C10 N10 1.16(2) . ?
C11 N11 1.11(4) . ?
C12 N12 1.109(14) . ?

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
N2 C1 N1 127(2) . . ?
N2 C1 C5 115.1(13) . . ?
N1 C1 C5 118(2) . . ?
N2 C2 N3 126(2) . . ?
N2 C2 C6 118.3(16) . . ?
N3 C2 C6 115(2) . . ?
N1 C3 N3 127.8(13) . . ?
N1 C3 C4 118(2) . . ?
N3 C3 C4 113.7(19) . . ?
N4 C4 C3 175(4) . . ?
N5 C5 C1 172(2) . . ?
N6 C6 C2 175(4) . . ?
C3 N1 C1 113(2) . . ?
C1 N2 C2 114.2(14) . . ?
C3 N3 C2 112(2) . . ?
N8 C7 N7 126(2) . . ?
N8 C7 C11 121(2) . . ?
N7 C7 C11 112.9(12) . . ?
N9 C8 N8 125.8(12) . . ?
N9 C8 C12 120(2) . . ?
N8 C8 C12 114.0(19) . . ?
N9 C9 N7 122(2) . . ?
N9 C9 C10 123.2(19) . . ?
N7 C9 C10 113.3(12) . . ?
N10 C10 C9 178.4(15) . . ?
N11 C11 C7 175.9(16) . . ?
N12 C12 C8 174(4) . . ?
C7 N7 C9 113.9(11) . . ?
C7 N8 C8 114.2(19) . . ?
C8 N9 C9 116.4(19) . . ?

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.059

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_II_2_51_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896127'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_II_2_51_GPa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.378 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_II_2_51_GPa     
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.08 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6822(5)
_cell_length_b                   8.4144(4)
_cell_length_c                   10.572(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     594.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    311
_cell_measurement_theta_min      2.2510
_cell_measurement_theta_max      16.6560


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_min  0.00999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.370
_oxdiff_exptl_absorpt_empirical_full_max 29.633
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2510000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1072
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         18.991
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.235
_diffrn_measured_fraction_theta_full 0.378
_diffrn_reflns_Laue_measured_fraction_max 0.235
_diffrn_reflns_Laue_measured_fraction_full 0.378
_diffrn_reflns_point_group_measured_fraction_max 0.206
_diffrn_reflns_point_group_measured_fraction_full 0.350
_reflns_number_total             507
_reflns_number_gt                310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_max     0.166
_reflns_Friedel_fraction_full    0.308

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1284P)²+0.0045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 72 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         507
_refine_ls_number_parameters     109
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1085(18) 0.3804(10) 1.007(2) 0.060(16) Uani 1 1 d . . . . .
C2 C 1.0250(18) 0.4941(11) 0.828(2) 0.056(18) Uani 1 1 d . . . . .
C3 C 1.3058(13) 0.5615(11) 0.917(2) 0.039(12) Uani 1 1 d . . . . .
C4 C 1.4925(16) 0.6477(11) 0.927(3) 0.09(2) Uani 1 1 d . . . . .
C5 C 1.0635(16) 0.2683(14) 1.111(4) 0.060(18) Uani 1 1 d . . . . .
C6 C 0.887(2) 0.5125(13) 0.720(3) 0.058(10) Uani 1 1 d . U . . .
N1 N 1.2701(15) 0.4666(10) 1.020(3) 0.083(17) Uani 1 1 d . . . . .
N2 N 0.9787(13) 0.3830(10) 0.912(3) 0.074(17) Uani 1 1 d . . . . .
N3 N 1.1853(12) 0.5882(8) 0.824(3) 0.072(14) Uani 1 1 d . . . . .
N4 N 1.6454(18) 0.7018(9) 0.922(3) 0.070(18) Uani 1 1 d . . . . .
N6 N 0.778(2) 0.5292(13) 0.640(4) 0.107(19) Uani 1 1 d . . . . .
N5 N 1.0180(14) 0.1755(11) 1.185(3) 0.071(19) 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
C1 N1 1.308(16) . ?
C1 N2 1.33(3) . ?
C1 C5 1.48(4) . ?
C2 N2 1.33(3) . ?
C2 N3 1.333(14) . ?
C2 C6 1.47(4) . ?
C3 N3 1.29(3) . ?
C3 N1 1.37(3) . ?
C3 C4 1.447(12) . ?
C4 N4 1.120(14) . ?
C5 N5 1.15(3) . ?
C6 N6 1.13(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
N1 C1 N2 127.5(19) . . ?
N1 C1 C5 117(2) . . ?
N2 C1 C5 115.9(13) . . ?
N2 C2 N3 129(2) . . ?
N2 C2 C6 116.6(12) . . ?
N3 C2 C6 114.7(18) . . ?
N3 C3 N1 126.6(10) . . ?
N3 C3 C4 120.5(17) . . ?
N1 C3 C4 112.6(18) . . ?
N4 C4 C3 171(2) . . ?
N5 C5 C1 175(2) . . ?
N6 C6 C2 178(2) . . ?
C1 N1 C3 113(2) . . ?
C1 N2 C2 111.5(11) . . ?
C3 N3 C2 112.2(18) . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.037

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_II_3_07_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896129'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_II_3_07_GPa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.389 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_II_3_07_GPa     
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.19 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.5280(2)
_cell_length_b                   8.3510(3)
_cell_length_c                   10.604(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     578.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    353
_cell_measurement_theta_min      2.2950
_cell_measurement_theta_max      16.9880

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_min  0.38951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.487
_oxdiff_exptl_absorpt_empirical_full_max 2.667
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         3065000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1199
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         19.737
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.223
_diffrn_measured_fraction_theta_full 0.389
_diffrn_reflns_Laue_measured_fraction_max 0.223
_diffrn_reflns_Laue_measured_fraction_full 0.389
_diffrn_reflns_point_group_measured_fraction_max 0.201
_diffrn_reflns_point_group_measured_fraction_full 0.366
_reflns_number_total             540
_reflns_number_gt                463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_max     0.170
_reflns_Friedel_fraction_full    0.331

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+0.1465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -3.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         540
_refine_ls_number_parameters     109
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1098(9) 0.3802(5) 1.0052(16) 0.038(7) Uani 1 1 d . . . . .
C2 C 1.0250(8) 0.4884(5) 0.8197(15) 0.034(7) Uani 1 1 d . . . . .
C3 C 1.3033(9) 0.5693(5) 0.9216(16) 0.047(8) Uani 1 1 d . . . . .
C4 C 1.4990(9) 0.6536(5) 0.9194(15) 0.042(8) Uani 1 1 d . . . . .
C5 C 1.0627(8) 0.2692(6) 1.1046(16) 0.032(6) Uani 1 1 d . U . . .
C6 C 0.8883(10) 0.5020(6) 0.7125(16) 0.040(8) Uani 1 1 d . . . . .
N1 N 1.2709(7) 0.4741(5) 1.0199(14) 0.044(7) Uani 1 1 d . . . . .
N2 N 0.9821(7) 0.3778(5) 0.9018(14) 0.033(6) Uani 1 1 d . U . . .
N3 N 1.1839(7) 0.5896(4) 0.8198(14) 0.035(5) Uani 1 1 d . U . . .
N4 N 1.6611(8) 0.7032(5) 0.9133(15) 0.052(7) Uani 1 1 d . . . . .
N6 N 0.7734(9) 0.5170(7) 0.6312(18) 0.063(9) Uani 1 1 d . . . . .
N5 N 1.0164(7) 0.1775(5) 1.1770(14) 0.037(7) 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
C1 N1 1.321(8) . ?
C1 N2 1.377(19) . ?
C1 C5 1.437(19) . ?
C2 N2 1.300(15) . ?
C2 N3 1.338(6) . ?
C2 C6 1.449(19) . ?
C3 N1 1.328(18) . ?
C3 N3 1.343(18) . ?
C3 C4 1.459(7) . ?
C4 N4 1.139(7) . ?
C5 N5 1.126(16) . ?
C6 N6 1.15(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 125.8(11) . . ?
N1 C1 C5 117.8(12) . . ?
N2 C1 C5 116.4(6) . . ?
N2 C2 N3 128.0(11) . . ?
N2 C2 C6 116.6(6) . . ?
N3 C2 C6 115.4(10) . . ?
N1 C3 N3 127.9(6) . . ?
N1 C3 C4 116.2(10) . . ?
N3 C3 C4 115.8(11) . . ?
N4 C4 C3 172.1(7) . . ?
N5 C5 C1 175.2(11) . . ?
N6 C6 C2 176.6(12) . . ?
C1 N1 C3 112.9(11) . . ?
C2 N2 C1 113.1(6) . . ?
C2 N3 C3 111.8(10) . . ?

_refine_diff_density_max         0.132
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.035

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_II_2_78_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896128'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_II_2_78_GPa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.381 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_II_2_78_GPa     
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.18 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6082(4)
_cell_length_b                   8.3753(4)
_cell_length_c                   10.595(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     586.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    380
_cell_measurement_theta_min      2.5270
_cell_measurement_theta_max      16.8040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_min  0.56223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.700
_oxdiff_exptl_absorpt_empirical_full_max 1.814
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2780000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1201
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         19.573
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.224
_diffrn_measured_fraction_theta_full 0.381
_diffrn_reflns_Laue_measured_fraction_max 0.224
_diffrn_reflns_Laue_measured_fraction_full 0.381
_diffrn_reflns_point_group_measured_fraction_max 0.201
_diffrn_reflns_point_group_measured_fraction_full 0.355
_reflns_number_total             536
_reflns_number_gt                457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_max     0.168
_reflns_Friedel_fraction_full    0.314

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+0.0538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         536
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1095(9) 0.3808(5) 1.0070(17) 0.031(7) Uani 1 1 d . . . . .
C2 C 1.0245(8) 0.4908(6) 0.8216(18) 0.044(8) Uani 1 1 d . . . . .
C3 C 1.3013(10) 0.5669(6) 0.9245(18) 0.046(8) Uani 1 1 d . . . . .
C4 C 1.4955(9) 0.6519(6) 0.9218(17) 0.053(9) Uani 1 1 d . . . . .
C5 C 1.0622(8) 0.2679(7) 1.1060(18) 0.042(9) Uani 1 1 d . . . . .
C6 C 0.8898(10) 0.5062(7) 0.7176(18) 0.041(8) Uani 1 1 d . . . . .
N1 N 1.2705(8) 0.4706(5) 1.0217(14) 0.035(8) Uani 1 1 d . . . . .
N2 N 0.9819(8) 0.3804(5) 0.9065(15) 0.035(7) Uani 1 1 d . . . . .
N3 N 1.1837(8) 0.5895(5) 0.8215(16) 0.047(7) Uani 1 1 d . . . . .
N4 N 1.6555(9) 0.7022(5) 0.9188(16) 0.059(9) Uani 1 1 d . . . . .
N6 N 0.7781(10) 0.5234(7) 0.636(2) 0.076(10) Uani 1 1 d . . . . .
N5 N 1.0179(8) 0.1754(6) 1.1774(17) 0.051(8) 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
C1 N1 1.312(8) . ?
C1 N2 1.358(19) . ?
C1 C5 1.45(2) . ?
C2 N2 1.321(17) . ?
C2 N3 1.338(7) . ?
C2 C6 1.42(2) . ?
C3 N1 1.32(2) . ?
C3 N3 1.353(19) . ?
C3 C4 1.468(8) . ?
C4 N4 1.139(8) . ?
C5 N5 1.122(18) . ?
C6 N6 1.14(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 126.7(12) . . ?
N1 C1 C5 117.6(12) . . ?
N2 C1 C5 115.6(7) . . ?
N2 C2 N3 126.9(13) . . ?
N2 C2 C6 117.3(6) . . ?
N3 C2 C6 115.8(12) . . ?
N1 C3 N3 128.6(6) . . ?
N1 C3 C4 116.4(11) . . ?
N3 C3 C4 114.7(12) . . ?
N4 C4 C3 172.7(6) . . ?
N5 C5 C1 175.6(13) . . ?
N6 C6 C2 177.3(12) . . ?
C1 N1 C3 112.4(12) . . ?
C2 N2 C1 113.6(6) . . ?
C2 N3 C3 111.4(11) . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.039

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_1_70_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896124'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_TCT_I_1_70_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.344 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT089_TCT_I_1_70_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       2.93 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   7.8138(2)
_cell_length_b                   8.5286(2)
_cell_length_c                   9.499(4)
_cell_angle_alpha                90
_cell_angle_beta                 89.910(8)
_cell_angle_gamma                90
_cell_volume                     633.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    274
_cell_measurement_theta_min      2.0490
_cell_measurement_theta_max      14.8600

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_min  0.96813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.916
_oxdiff_exptl_absorpt_empirical_full_max 1.076
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1700000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1353
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         19.082
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.225
_diffrn_measured_fraction_theta_full 0.344
_diffrn_reflns_Laue_measured_fraction_max 0.225
_diffrn_reflns_Laue_measured_fraction_full 0.344
_diffrn_reflns_point_group_measured_fraction_max 0.191
_diffrn_reflns_point_group_measured_fraction_full 0.318
_reflns_number_total             1025
_reflns_number_gt                747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.154
_reflns_Friedel_fraction_full    0.288

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2018)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+0.4002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -8.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1025
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5156(12) 0.7786(9) 0.819(3) 0.059(14) Uani 1 1 d . . . . .
C2 C 0.4857(13) 0.9113(9) 0.619(3) 0.074(16) Uani 1 1 d . . . . .
C3 C 0.2678(11) 0.8901(8) 0.768(3) 0.052(13) Uani 1 1 d . . . . .
C4 C 0.0896(12) 0.9276(8) 0.800(3) 0.075(16) Uani 1 1 d . . . . .
C5 C 0.6257(12) 0.6854(9) 0.904(3) 0.068(15) Uani 1 1 d . . . . .
C6 C 0.5526(17) 0.9821(14) 0.496(5) 0.13(2) Uani 1 1 d . . . . .
N1 N 0.3553(10) 0.8091(7) 0.863(2) 0.049(12) Uani 1 1 d . . . . .
N2 N 0.5844(11) 0.8256(8) 0.699(3) 0.058(14) Uani 1 1 d . . . . .
N3 N 0.3180(11) 0.9446(9) 0.649(3) 0.063(14) Uani 1 1 d . . . . .
N4 N -0.0513(12) 0.9616(11) 0.815(3) 0.088(17) Uani 1 1 d . . . . .
N5 N 0.7259(11) 0.6139(8) 0.971(3) 0.063(14) Uani 1 1 d . . . . .
N6 N 0.6152(17) 1.0488(18) 0.406(5) 0.13(3) Uani 1 1 d . . . . .
C7 C 1.0930(12) 1.0721(9) 0.345(3) 0.061(16) Uani 1 1 d . . . . .
C8 C 1.1876(14) 0.8628(9) 0.235(3) 0.049(15) Uani 1 1 d . . . . .
C9 C 0.9386(11) 0.9668(9) 0.174(3) 0.066(13) Uani 1 1 d . . . . .
C10 C 0.7769(13) 0.9649(9) 0.102(3) 0.072(15) Uani 1 1 d . . . . .
C11 C 1.1046(15) 1.1884(12) 0.462(4) 0.08(2) Uani 1 1 d . . . . .
C12 C 1.3267(13) 0.7507(9) 0.211(3) 0.046(15) Uani 1 1 d . . . . .
N7 N 0.9535(10) 1.0840(8) 0.273(2) 0.077(13) Uani 1 1 d . . . . .
N8 N 1.2152(10) 0.9654(8) 0.339(3) 0.049(13) Uani 1 1 d . . . . .
N9 N 1.0495(11) 0.8528(7) 0.155(2) 0.050(13) Uani 1 1 d . . . . .
N10 N 0.6444(13) 0.9597(10) 0.053(3) 0.095(18) Uani 1 1 d . . . . .
N11 N 1.1016(14) 1.2769(12) 0.551(4) 0.076(19) Uani 1 1 d . . . . .
N12 N 1.4373(13) 0.6666(9) 0.202(3) 0.057(15) 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
C1 N2 1.32(3) . ?
C1 N1 1.344(14) . ?
C1 C5 1.42(2) . ?
C2 N2 1.31(2) . ?
C2 N3 1.370(14) . ?
C2 C6 1.41(4) . ?
C3 N3 1.29(4) . ?
C3 N1 1.33(3) . ?
C3 C4 1.460(15) . ?
C4 N4 1.148(12) . ?
C5 N5 1.18(3) . ?
C6 N6 1.14(4) . ?
C7 N7 1.29(2) . ?
C7 N8 1.320(12) . ?
C7 C11 1.49(3) . ?
C8 N9 1.32(2) . ?
C8 N8 1.34(3) . ?
C8 C12 1.465(14) . ?
C9 N9 1.315(12) . ?
C9 N7 1.38(2) . ?
C9 C10 1.44(2) . ?
C10 N10 1.13(2) . ?
C11 N11 1.13(4) . ?
C12 N12 1.126(12) . ?

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
N2 C1 N1 125.8(17) . . ?
N2 C1 C5 114.5(12) . . ?
N1 C1 C5 120(2) . . ?
N2 C2 N3 124(2) . . ?
N2 C2 C6 120.1(12) . . ?
N3 C2 C6 115.7(19) . . ?
N3 C3 N1 129.1(11) . . ?
N3 C3 C4 113.2(17) . . ?
N1 C3 C4 118(2) . . ?
N4 C4 C3 175(3) . . ?
N5 C5 C1 175.5(14) . . ?
N6 C6 C2 173(4) . . ?
C3 N1 C1 111.9(19) . . ?
C2 N2 C1 115.6(12) . . ?
C3 N3 C2 113.4(18) . . ?
N7 C7 N8 129.9(17) . . ?
N7 C7 C11 113.2(11) . . ?
N8 C7 C11 116.5(18) . . ?
N9 C8 N8 126.7(10) . . ?
N9 C8 C12 118.3(19) . . ?
N8 C8 C12 114.9(16) . . ?
N9 C9 N7 125.1(16) . . ?
N9 C9 C10 120.3(16) . . ?
N7 C9 C10 114.2(10) . . ?
N10 C10 C9 175(3) . . ?
N11 C11 C7 175.3(11) . . ?
N12 C12 C8 175(3) . . ?
C7 N7 C9 112.1(10) . . ?
C7 N8 C8 111.4(16) . . ?
C9 N9 C8 114.3(16) . . ?

_refine_diff_density_max         0.130
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.033

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_TCT_I_0_63_GPa
_database_code_depnum_ccdc_archive 'CCDC 1896122'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_TCT_I_0_63_GPa      
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The overall weak quality of the data and refinement statistics was due to a restricted access to the reciprocal space, whcih affects also the refinement stability.
;
_vrf_PLAT029_TCT_I_0_63_GPa      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.354 Why?
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
_vrf_PLAT080_TCT_I_0_63_GPa      
;
PROBLEM: Maximum Shift/Error ............................       0.47 Why ?
RESPONSE: The overall weak quality of the data and refinement statistics was due to a restricted access to the reciprocal space, whcih affects also the refinement stability.
;
_vrf_PLAT089_TCT_I_0_63_GPa      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.18 Note
RESPONSE: Data collected in a diamond anvil cell with a restricted access to the reciprocal space.
;
# Added during the CSD deposition process: Friday 08 February 2019 08:27 AM
# end Validation Reply Form


_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2016)'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1,3,5-triazine-2,4,6-tricarbonitrile
_chemical_name_common            2,4,6-tricyano-1,3,5-triazine
_chemical_melting_point          393.15
_chemical_formula_moiety         'C6 N6'
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.0397(2)
_cell_length_b                   8.7626(2)
_cell_length_c                   9.644(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.266(7)
_cell_angle_gamma                90
_cell_volume                     679.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    240
_cell_measurement_theta_min      1.9860
_cell_measurement_theta_max      13.5700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_min  0.26249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.542
_oxdiff_exptl_absorpt_empirical_full_max 2.324
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         625000
_diffrn_radiation_wavelength     0.41112
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 7
_diffrn_reflns_number            1480
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         19.808
_diffrn_reflns_theta_full        14.281
_diffrn_measured_fraction_theta_max 0.205
_diffrn_measured_fraction_theta_full 0.354
_diffrn_reflns_Laue_measured_fraction_max 0.205
_diffrn_reflns_Laue_measured_fraction_full 0.354
_diffrn_reflns_point_group_measured_fraction_max 0.174
_diffrn_reflns_point_group_measured_fraction_full 0.326
_reflns_number_total             1112
_reflns_number_gt                694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.140
_reflns_Friedel_fraction_full    0.295

_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       ?
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1634P)²+0.0091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1112
_refine_ls_number_parameters     217
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2579
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.472
_refine_ls_shift/su_mean         0.115

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
C1 C 0.5136(15) 0.7774(11) 0.810(4) 0.053(10) Uani 1 1 d . U . . .
C2 C 0.4847(15) 0.9148(11) 0.627(4) 0.061(10) Uani 1 1 d . U . . .
C3 C 0.2707(13) 0.8900(10) 0.768(4) 0.057(9) Uani 1 1 d . U . . .
C4 C 0.1030(15) 0.9252(12) 0.800(4) 0.063(10) Uani 1 1 d . U . . .
C5 C 0.6159(17) 0.6808(11) 0.895(4) 0.068(10) Uani 1 1 d . U . . .
C6 C 0.5523(18) 0.9857(17) 0.519(5) 0.075(11) Uani 1 1 d . U . . .
N1 N 0.3574(12) 0.8044(9) 0.860(3) 0.056(9) Uani 1 1 d . U . . .
N2 N 0.5853(12) 0.8284(9) 0.701(3) 0.045(9) Uani 1 1 d . U . . .
N3 N 0.3275(13) 0.9498(10) 0.650(3) 0.064(9) Uani 1 1 d . U . . .
N4 N -0.0370(18) 0.9550(19) 0.812(4) 0.097(11) Uani 1 1 d . U . . .
N5 N 0.7099(15) 0.6052(12) 0.960(4) 0.070(10) Uani 1 1 d . U . . .
N6 N 0.6143(19) 1.049(2) 0.421(6) 0.095(12) Uani 1 1 d . U . . .
C7 C 1.0867(16) 1.0711(11) 0.345(4) 0.069(10) Uani 1 1 d . U . . .
C8 C 1.1791(16) 0.8677(10) 0.244(4) 0.060(10) Uani 1 1 d . U . . .
C9 C 0.9387(15) 0.9659(11) 0.179(4) 0.066(10) Uani 1 1 d . U . . .
C10 C 0.7852(17) 0.9615(12) 0.102(4) 0.068(10) Uani 1 1 d . U . . .
C11 C 1.1012(17) 1.1853(14) 0.465(5) 0.057(11) Uani 1 1 d . U . . .
C12 C 1.3174(19) 0.7588(12) 0.221(4) 0.056(10) Uani 1 1 d . U . . .
N7 N 0.9505(13) 1.0807(9) 0.275(3) 0.065(9) Uani 1 1 d . U . . .
N8 N 1.2074(14) 0.9686(11) 0.344(3) 0.065(10) Uani 1 1 d . U . . .
N9 N 1.0482(14) 0.8568(9) 0.157(3) 0.066(10) Uani 1 1 d . U . . .
N10 N 0.6610(18) 0.9540(14) 0.055(4) 0.094(11) Uani 1 1 d . U . . .
N11 N 1.1002(17) 1.2750(15) 0.541(4) 0.074(11) Uani 1 1 d . U . . .
N12 N 1.4181(16) 0.6741(12) 0.213(4) 0.070(10) Uani 1 1 d . 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
C1 N2 1.29(4) . ?
C1 N1 1.37(2) . ?
C1 C5 1.43(3) . ?
C2 N3 1.320(17) . ?
C2 N2 1.31(3) . ?
C2 C6 1.33(4) . ?
C3 N3 1.33(4) . ?
C3 N1 1.36(3) . ?
C3 C4 1.420(18) . ?
C4 N4 1.161(17) . ?
C5 N5 1.18(3) . ?
C6 N6 1.21(5) . ?
C7 N7 1.29(3) . ?
C7 N8 1.322(16) . ?
C7 C11 1.53(4) . ?
C8 N8 1.33(4) . ?
C8 N9 1.34(3) . ?
C8 C12 1.483(18) . ?
C9 N9 1.317(16) . ?
C9 N7 1.37(3) . ?
C9 C10 1.44(3) . ?
C10 N10 1.10(3) . ?
C11 N11 1.07(4) . ?
C12 N12 1.101(17) . ?

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
N2 C1 N1 130(2) . . ?
N2 C1 C5 114.5(15) . . ?
N1 C1 C5 115(2) . . ?
N3 C2 N2 129(2) . . ?
N3 C2 C6 115(2) . . ?
N2 C2 C6 116.0(14) . . ?
N3 C3 N1 126.9(11) . . ?
N3 C3 C4 116(2) . . ?
N1 C3 C4 117(3) . . ?
N4 C4 C3 173(4) . . ?
N5 C5 C1 175(2) . . ?
N6 C6 C2 179.5(18) . . ?
C3 N1 C1 110(2) . . ?
C1 N2 C2 111.5(14) . . ?
C2 N3 C3 112.6(19) . . ?
N7 C7 N8 132(2) . . ?
N7 C7 C11 114.5(14) . . ?
N8 C7 C11 113(2) . . ?
N8 C8 N9 129.1(13) . . ?
N8 C8 C12 114(2) . . ?
N9 C8 C12 117(2) . . ?
N9 C9 N7 126(2) . . ?
N9 C9 C10 118(2) . . ?
N7 C9 C10 115.1(14) . . ?
N10 C10 C9 173(4) . . ?
N11 C11 C7 172(3) . . ?
N12 C12 C8 175(4) . . ?
C7 N7 C9 111.3(13) . . ?
C7 N8 C8 109(2) . . ?
C9 N9 C8 112(2) . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.087

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
