# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# 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_MX32_25_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2532226'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Department of Chemistry, Monash University
Australia
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'hexamethyl guanidinium 4,5-dicyano-2-(trifluoromethyl)imidazolide'
_chemical_name_common            '[HMG][TDI]'
_chemical_melting_point          386.15
_chemical_formula_moiety         'C7 H18 N3, C6 F3 N4'
_chemical_formula_sum            'C13 H18 F3 N7'
_chemical_formula_weight         329.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   16.8658(3)
_cell_length_b                   15.6883(3)
_cell_length_c                   12.6267(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3340.97(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10613
_cell_measurement_theta_min      5.1510
_cell_measurement_theta_max      78.0710

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17720
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.206
_diffrn_reflns_theta_max         79.938
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1881
_reflns_number_gt                1714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0556P)²+1.8565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00048(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1881
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.089
_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
F1 F 0.500000 0.57713(9) 0.92564(9) 0.0642(4) Uani 1 2 d S T P . .
F2 F 0.43632(6) 0.69177(8) 0.90712(7) 0.0683(4) Uani 1 1 d . . . . .
N1 N 0.43213(5) 0.63203(6) 0.70149(7) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.36573(7) 0.60363(8) 0.44073(9) 0.0454(3) Uani 1 1 d . . . . .
N3 N 0.250000 0.51172(12) 0.250000 0.0307(4) Uani 0.7 2 d S T P A 1
N3' N 0.250000 0.6787(3) 0.250000 0.0424(12) Uani 0.3 2 d S T P A 2
N4 N 0.30356(8) 0.63919(10) 0.19269(12) 0.0362(4) Uani 0.7 1 d . . P A 1
N4' N 0.19564(19) 0.5508(2) 0.3051(3) 0.0343(7) Uani 0.3 1 d . . P A 2
C1 C 0.500000 0.63881(10) 0.75561(12) 0.0282(3) Uani 1 2 d S T P . .
C2 C 0.45866(6) 0.61989(7) 0.60090(8) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.40685(6) 0.61087(8) 0.51242(9) 0.0330(3) Uani 1 1 d . . . . .
C4 C 0.2695(3) 0.4617(4) 0.1567(5) 0.0433(11) Uani 0.7 1 d . . P A 1
H4A H 0.273152 0.499379 0.094990 0.065 Uiso 0.7 1 calc R U P A 1
H4B H 0.228057 0.419022 0.144661 0.065 Uiso 0.7 1 calc R U P A 1
H4C H 0.320470 0.433004 0.167570 0.065 Uiso 0.7 1 calc R U P A 1
C7 C 0.500000 0.65105(12) 0.87282(13) 0.0364(4) Uani 1 2 d S T P . .
C4' C 0.2687(10) 0.7332(12) 0.1629(14) 0.055(3) Uani 0.3 1 d . . P A 2
H4'1 H 0.280729 0.698466 0.100434 0.083 Uiso 0.3 1 calc R U P A 2
H4'2 H 0.314917 0.768210 0.180865 0.083 Uiso 0.3 1 calc R U P A 2
H4'3 H 0.223353 0.770249 0.147717 0.083 Uiso 0.3 1 calc R U P A 2
C5 C 0.3841(6) 0.6053(9) 0.1788(10) 0.0569(16) Uani 0.7 1 d . . P A 1
H5A H 0.391190 0.555180 0.224164 0.085 Uiso 0.7 1 calc R U P A 1
H5B H 0.422885 0.649068 0.198412 0.085 Uiso 0.7 1 calc R U P A 1
H5C H 0.391979 0.589046 0.104616 0.085 Uiso 0.7 1 calc R U P A 1
C8 C 0.250000 0.59579(10) 0.250000 0.0265(3) Uani 1 2 d S T P . .
C5' C 0.2100(8) 0.4702(10) 0.3558(12) 0.055(4) Uani 0.3 1 d . . P A 2
H5'1 H 0.183919 0.469470 0.425204 0.082 Uiso 0.3 1 calc R U P A 2
H5'2 H 0.267148 0.462037 0.365044 0.082 Uiso 0.3 1 calc R U P A 2
H5'3 H 0.188563 0.424205 0.311793 0.082 Uiso 0.3 1 calc R U P A 2
C6 C 0.2861(5) 0.7176(5) 0.1389(6) 0.0533(13) Uani 0.7 1 d . . P A 1
H6A H 0.229070 0.729088 0.143010 0.080 Uiso 0.7 1 calc R U P A 1
H6B H 0.302033 0.712985 0.064493 0.080 Uiso 0.7 1 calc R U P A 1
H6C H 0.315312 0.764375 0.172530 0.080 Uiso 0.7 1 calc R U P A 1
C6' C 0.1128(15) 0.588(2) 0.312(3) 0.071(7) Uani 0.3 1 d . . P A 2
H6'1 H 0.111118 0.642262 0.273671 0.107 Uiso 0.3 1 calc R U P A 2
H6'2 H 0.098665 0.597120 0.386103 0.107 Uiso 0.3 1 calc R U P A 2
H6'3 H 0.074963 0.548069 0.279581 0.107 Uiso 0.3 1 calc R U P A 2


_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
F1 C7 1.338(2) . ?
F2 C7 1.3225(14) . ?
N1 C1 1.3374(12) . ?
N1 C2 1.3600(14) . ?
N2 C3 1.1460(16) . ?
N3 C8 1.319(2) . ?
N3 C4 1.453(6) . ?
N3 C4 1.453(6) 8_545 ?
N3' C8 1.301(5) . ?
N3' C4' 1.427(18) 8_545 ?
N3' C4' 1.428(18) . ?
N4 C8 1.3429(16) . ?
N4 C6 1.436(8) . ?
N4 C5 1.469(12) . ?
N4' C8 1.350(3) . ?
N4' C5' 1.438(15) . ?
N4' C6' 1.52(3) . ?
C1 C7 1.492(2) . ?
C2 C2 1.394(2) 11_655 ?
C2 C3 1.4254(15) . ?

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
C1 N1 C2 101.93(9) . . ?
C8 N3 C4 122.7(3) . . ?
C8 N3 C4 122.7(3) . 8_545 ?
C4 N3 C4 114.6(5) . 8_545 ?
C8 N3' C4' 126.7(7) . 8_545 ?
C8 N3' C4' 126.7(7) . . ?
C4' N3' C4' 106.5(14) 8_545 . ?
C8 N4 C6 123.5(3) . . ?
C8 N4 C5 120.2(5) . . ?
C6 N4 C5 116.3(6) . . ?
C8 N4' C5' 125.1(6) . . ?
C8 N4' C6' 117.0(14) . . ?
C5' N4' C6' 117.9(15) . . ?
N1 C1 N1 117.72(14) . 11_655 ?
N1 C1 C7 121.13(7) . . ?
N1 C1 C7 121.13(7) 11_655 . ?
N1 C2 C2 109.21(6) . 11_655 ?
N1 C2 C3 122.96(10) . . ?
C2 C2 C3 127.81(6) 11_655 . ?
N2 C3 C2 179.43(13) . . ?
F2 C7 F2 108.59(16) . 11_655 ?
F2 C7 F1 104.81(11) . . ?
F2 C7 F1 104.81(11) 11_655 . ?
F2 C7 C1 112.76(10) . . ?
F2 C7 C1 112.76(10) 11_655 . ?
F1 C7 C1 112.51(15) . . ?
N3 C8 N4 120.46(9) . . ?
N3 C8 N4 120.46(9) . 8_545 ?
N4 C8 N4 119.07(18) . 8_545 ?
N3 C8 N4' 58.49(17) . 8_545 ?
N4 C8 N4' 61.99(17) . 8_545 ?
N4 C8 N4' 178.35(18) 8_545 8_545 ?
N3' C8 N4' 121.51(17) . . ?
N4' C8 N4' 117.0(3) 8_545 . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_MX33_25_auto
_database_code_depnum_ccdc_archive 'CCDC 2532227'
loop_
_audit_author_name
_audit_author_address
'Craig Forsyth'
;Department of Chemistry, Monash University
Australia
;
_audit_update_record             
;
2026-02-19 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'hexamethylguanidinium tricyanomethanide'
_chemical_name_common            '[HMG][TCM]'
_chemical_melting_point          333.15
_chemical_formula_moiety         'C11 H18 N6'
_chemical_formula_sum            'C11 H18 N6'
_chemical_formula_weight         234.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1329(2)
_cell_length_b                   9.4832(2)
_cell_length_c                   9.9233(2)
_cell_angle_alpha                106.460(2)
_cell_angle_beta                 102.119(2)
_cell_angle_gamma                116.599(2)
_cell_volume                     677.76(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9504
_cell_measurement_theta_min      5.5790
_cell_measurement_theta_max      78.9180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14313
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.054
_diffrn_reflns_theta_max         79.780
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2886
_reflns_number_gt                2613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0509P)²+0.0686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2886
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
N1 N 0.84100(17) 0.49031(17) 0.94968(15) 0.0240(3) Uani 0.5 1 d . . P A -1
N2 N 1.02513(17) 0.42682(17) 1.08402(15) 0.0232(3) Uani 0.5 1 d . . P A -1
N3 N 1.13357(17) 0.61197(17) 0.96955(15) 0.0235(3) Uani 0.5 1 d . . P A -1
N4 N 0.13157(17) -0.04826(17) 0.50059(14) 0.0234(3) Uani 0.5 1 d . . P B -1
N5 N -0.02871(17) 0.05913(17) 0.40387(15) 0.0243(3) Uani 0.5 1 d . . P B -1
N6 N -0.07237(17) -0.02718(17) 0.59688(15) 0.0237(3) Uani 0.5 1 d . . P B -1
N7 N 0.31615(11) 0.38213(10) 0.74980(10) 0.0407(2) Uani 1 1 d . . . . .
N8 N 0.72777(12) 0.94799(11) 0.94792(10) 0.0467(2) Uani 1 1 d . . . . .
N9 N 0.36458(14) 0.67229(14) 0.46152(11) 0.0564(3) Uani 1 1 d . . . . .
C1 C 0.47059(11) 0.66529(11) 0.71817(9) 0.02987(19) Uani 1 1 d . . . . .
C2 C 0.38692(11) 0.50892(11) 0.73463(10) 0.03093(19) Uani 1 1 d . . . . .
C3 C 0.61115(12) 0.82093(11) 0.84503(10) 0.0325(2) Uani 1 1 d . . . . .
C4 C 0.41156(12) 0.66828(12) 0.57659(10) 0.0367(2) Uani 1 1 d . . . . .
C10 C 1.000000 0.500000 1.000000 0.0242(2) Uani 1 2 d S . P . .
C11 C 0.8210(10) 0.6302(12) 0.9340(11) 0.0309(11) Uani 0.5 1 d . . P A -1
H11A H 0.938826 0.737672 0.975206 0.046 Uiso 0.5 1 calc R U P A -1
H11B H 0.750951 0.650451 0.990513 0.046 Uiso 0.5 1 calc R U P A -1
H11C H 0.759886 0.596317 0.825757 0.046 Uiso 0.5 1 calc R U P A -1
C12 C 0.6740(5) 0.3249(4) 0.8996(4) 0.0306(6) Uani 0.5 1 d . . P A -1
H12A H 0.698852 0.234711 0.900715 0.046 Uiso 0.5 1 calc R U P A -1
H12B H 0.596935 0.289790 0.795733 0.046 Uiso 0.5 1 calc R U P A -1
H12C H 0.614118 0.339027 0.968871 0.046 Uiso 0.5 1 calc R U P A -1
C13 C 0.9357(9) 0.3950(11) 1.1868(10) 0.0259(11) Uani 0.5 1 d . . P A -1
H13A H 0.875230 0.458314 1.195705 0.039 Uiso 0.5 1 calc R U P A -1
H13B H 1.023458 0.435815 1.287657 0.039 Uiso 0.5 1 calc R U P A -1
H13C H 0.848019 0.269505 1.146375 0.039 Uiso 0.5 1 calc R U P A -1
C14 C 1.1434(9) 0.3622(12) 1.0757(10) 0.0298(10) Uani 0.5 1 d . . P A -1
H14A H 1.184423 0.376509 0.994051 0.045 Uiso 0.5 1 calc R U P A -1
H14B H 1.078537 0.238209 1.054170 0.045 Uiso 0.5 1 calc R U P A -1
H14C H 1.246162 0.428838 1.173461 0.045 Uiso 0.5 1 calc R U P A -1
C15 C 1.3197(5) 0.7138(4) 1.0771(4) 0.0290(6) Uani 0.5 1 d . . P A -1
H15A H 1.324715 0.713062 1.176445 0.043 Uiso 0.5 1 calc R U P A -1
H15B H 1.376323 0.834525 1.088721 0.043 Uiso 0.5 1 calc R U P A -1
H15C H 1.382681 0.662110 1.037938 0.043 Uiso 0.5 1 calc R U P A -1
C16 C 1.1025(10) 0.6302(11) 0.8250(10) 0.0280(12) Uani 0.5 1 d . . P A -1
H16A H 0.977280 0.545593 0.755613 0.042 Uiso 0.5 1 calc R U P A -1
H16B H 1.178591 0.608311 0.777505 0.042 Uiso 0.5 1 calc R U P A -1
H16C H 1.130955 0.748958 0.846100 0.042 Uiso 0.5 1 calc R U P A -1
C20 C 0.000000 0.000000 0.500000 0.0263(2) Uani 1 2 d S . P . .
C21 C 0.2535(4) -0.0216(4) 0.6396(4) 0.0321(6) Uani 0.5 1 d . . P B -1
H21A H 0.219924 -0.134985 0.640335 0.048 Uiso 0.5 1 calc R U P B -1
H21B H 0.247745 0.050590 0.728546 0.048 Uiso 0.5 1 calc R U P B -1
H21C H 0.375080 0.037527 0.643537 0.048 Uiso 0.5 1 calc R U P B -1
C22 C 0.1537(6) -0.1195(5) 0.3613(4) 0.0313(7) Uani 0.5 1 d . . P B -1
H22A H 0.258057 -0.027348 0.357607 0.047 Uiso 0.5 1 calc R U P B -1
H22B H 0.047375 -0.164378 0.272383 0.047 Uiso 0.5 1 calc R U P B -1
H22C H 0.170645 -0.214792 0.360167 0.047 Uiso 0.5 1 calc R U P B -1
C23 C 0.1034(9) 0.1678(10) 0.3609(8) 0.032(2) Uani 0.5 1 d . . P B -1
H23A H 0.221225 0.200974 0.425511 0.048 Uiso 0.5 1 calc R U P B -1
H23B H 0.101450 0.273270 0.374240 0.048 Uiso 0.5 1 calc R U P B -1
H23C H 0.077992 0.103516 0.253659 0.048 Uiso 0.5 1 calc R U P B -1
C24 C -0.2082(4) 0.0201(4) 0.3338(4) 0.0319(6) Uani 0.5 1 d . . P B -1
H24A H -0.293165 -0.076285 0.349687 0.048 Uiso 0.5 1 calc R U P B -1
H5 H -0.240245 -0.013391 0.224013 0.048 Uiso 0.5 1 calc R U P B -1
H24C H -0.211539 0.123982 0.380812 0.048 Uiso 0.5 1 calc R U P B -1
C25 C -0.1330(6) 0.0865(5) 0.6592(5) 0.0318(7) Uani 0.5 1 d . . P B -1
H25A H -0.073439 0.193754 0.645797 0.048 Uiso 0.5 1 calc R U P B -1
H25B H -0.103860 0.116190 0.768284 0.048 Uiso 0.5 1 calc R U P B -1
H25C H -0.262094 0.025422 0.605292 0.048 Uiso 0.5 1 calc R U P B -1
C26 C -0.1112(10) -0.1689(9) 0.6454(9) 0.0312(19) Uani 0.5 1 d . . P B -1
H26A H -0.081421 -0.247215 0.587443 0.047 Uiso 0.5 1 calc R U P B -1
H26B H -0.237943 -0.235014 0.626397 0.047 Uiso 0.5 1 calc R U P B -1
H26C H -0.039870 -0.118671 0.754765 0.047 Uiso 0.5 1 calc R U P B -1


_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
N1 C10 1.3844(12) . ?
N1 C12 1.460(4) . ?
N1 C11 1.463(9) . ?
N2 C10 1.2726(12) . ?
N2 C13 1.449(8) . ?
N2 C14 1.466(7) . ?
N3 C10 1.3724(13) . ?
N3 C15 1.465(4) . ?
N3 C16 1.477(8) . ?
N4 C21 1.453(3) . ?
N4 C22 1.455(4) . ?
N4 C20 1.4643(13) . ?
N5 C20 1.2739(13) . ?
N5 C23 1.432(8) . ?
N5 C24 1.463(3) . ?
N6 C20 1.2970(13) . ?
N6 C25 1.467(4) . ?
N6 C26 1.475(7) . ?
N7 C2 1.1548(12) . ?
N8 C3 1.1514(12) . ?
N9 C4 1.1502(13) . ?
C1 C3 1.4082(12) . ?
C1 C4 1.4083(13) . ?
C1 C2 1.4088(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
C10 N1 C12 118.93(15) . . ?
C10 N1 C11 126.1(3) . . ?
C12 N1 C11 114.9(3) . . ?
C10 N2 C13 123.4(3) . . ?
C10 N2 C14 120.5(4) . . ?
C13 N2 C14 116.1(5) . . ?
C10 N3 C15 121.08(15) . . ?
C10 N3 C16 123.1(3) . . ?
C15 N3 C16 115.7(3) . . ?
C21 N4 C22 115.48(19) . . ?
C21 N4 C20 122.78(14) . . ?
C22 N4 C20 121.69(16) . . ?
C20 N5 C23 125.2(3) . . ?
C20 N5 C24 118.79(16) . . ?
C23 N5 C24 116.0(3) . . ?
C20 N6 C25 117.80(17) . . ?
C20 N6 C26 126.7(4) . . ?
C25 N6 C26 115.3(4) . . ?
C3 C1 C4 119.62(8) . . ?
C3 C1 C2 119.88(8) . . ?
C4 C1 C2 120.48(8) . . ?
N7 C2 C1 178.35(9) . . ?
N8 C3 C1 179.03(10) . . ?
N9 C4 C1 179.38(12) . . ?
N2 C10 N3 122.88(8) . . ?
N2 C10 N1 121.71(8) . . ?
N3 C10 N1 114.88(7) . . ?
N5 C20 N6 129.66(8) . . ?
N5 C20 N4 115.95(8) . . ?
N6 C20 N4 114.38(7) . . ?

_refine_diff_density_max         0.148
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.033

