# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2422526'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Si, 2(C2 H7 N4 O)'
_chemical_formula_sum            'C4 H14 F6 N8 O2 Si'
_chemical_formula_weight         348.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5805(2)
_cell_length_b                   7.5129(3)
_cell_length_c                   7.7267(3)
_cell_angle_alpha                99.828(2)
_cell_angle_beta                 112.983(2)
_cell_angle_gamma                109.842(2)
_cell_volume                     309.85(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2729
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             178
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4946
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                891
_reflns_number_total             1090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.027(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H5)
2.b X=CH2 refined with riding coordinates:
 N3(H1,H2), N4(H3,H4), N1(H7,H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 1.0000 1.0000 0.0259(3) Uani 1 2 d S . P . .
F2 F 0.3220(2) 0.75058(16) 0.93161(18) 0.0423(4) Uani 1 1 d . . . . .
F1 F 0.2504(2) 1.02751(19) 0.85585(18) 0.0485(4) Uani 1 1 d . . . . .
F3 F 0.5481(3) 0.95016(19) 0.80557(18) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.7308(2) 0.4035(2) 0.6933(2) 0.0408(4) Uani 1 1 d . . . . .
N2 N 0.4399(3) 0.4703(2) 0.7433(2) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.4177 0.5486 0.8215 0.034 Uiso 1 1 calc R U . . .
N3 N 0.0193(3) 0.2992(3) 0.5561(2) 0.0354(4) Uani 1 1 d . . . . .
H1 H -0.1135 0.2025 0.4558 0.043 Uiso 1 1 calc R U . . .
H2 H 0.0104 0.3843 0.6391 0.043 Uiso 1 1 calc R U . . .
N4 N 0.2524(3) 0.1883(2) 0.4570(2) 0.0360(4) Uani 1 1 d . . . . .
H3 H 0.1208 0.0910 0.3563 0.043 Uiso 1 1 calc R U . . .
H4 H 0.3951 0.2012 0.4755 0.043 Uiso 1 1 calc R U . . .
N1 N 0.8521(3) 0.6743(2) 0.9540(2) 0.0372(5) Uani 1 1 d . . . . .
H7 H 1.0064 0.7095 0.9950 0.045 Uiso 1 1 calc R U . . .
H6 H 0.8071 0.7446 1.0176 0.045 Uiso 1 1 calc R U . . .
C1 C 0.6840(3) 0.5123(3) 0.7931(3) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.2357(3) 0.3168(3) 0.5822(3) 0.0264(4) 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
Si1 F2 1.6886(11) . ?
Si1 F2 1.6886(11) 2_677 ?
Si1 F1 1.6916(11) . ?
Si1 F1 1.6916(11) 2_677 ?
Si1 F3 1.6605(11) 2_677 ?
Si1 F3 1.6605(11) . ?
O1 C1 1.224(2) . ?
N2 H5 0.8600 . ?
N2 C1 1.400(2) . ?
N2 C2 1.355(2) . ?
N3 H1 0.8600 . ?
N3 H2 0.8600 . ?
N3 C2 1.313(2) . ?
N4 H3 0.8600 . ?
N4 H4 0.8600 . ?
N4 C2 1.310(2) . ?
N1 H7 0.8600 . ?
N1 H6 0.8600 . ?
N1 C1 1.321(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
F2 Si1 F2 180.0 . 2_677 ?
F2 Si1 F1 90.47(6) 2_677 2_677 ?
F2 Si1 F1 89.53(6) 2_677 . ?
F2 Si1 F1 89.53(6) . 2_677 ?
F2 Si1 F1 90.47(6) . . ?
F1 Si1 F1 180.0 . 2_677 ?
F3 Si1 F2 89.16(6) . . ?
F3 Si1 F2 90.84(6) 2_677 . ?
F3 Si1 F2 90.84(6) . 2_677 ?
F3 Si1 F2 89.16(6) 2_677 2_677 ?
F3 Si1 F1 90.02(7) 2_677 . ?
F3 Si1 F1 89.98(7) . . ?
F3 Si1 F1 90.02(7) . 2_677 ?
F3 Si1 F1 89.98(7) 2_677 2_677 ?
F3 Si1 F3 180.00(10) 2_677 . ?
C1 N2 H5 117.2 . . ?
C2 N2 H5 117.2 . . ?
C2 N2 C1 125.57(15) . . ?
H1 N3 H2 120.0 . . ?
C2 N3 H1 120.0 . . ?
C2 N3 H2 120.0 . . ?
H3 N4 H4 120.0 . . ?
C2 N4 H3 120.0 . . ?
C2 N4 H4 120.0 . . ?
H7 N1 H6 120.0 . . ?
C1 N1 H7 120.0 . . ?
C1 N1 H6 120.0 . . ?
O1 C1 N2 121.11(17) . . ?
O1 C1 N1 124.50(18) . . ?
N1 C1 N2 114.38(16) . . ?
N3 C2 N2 117.95(16) . . ?
N4 C2 N2 121.29(17) . . ?
N4 C2 N3 120.75(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2422527'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H16 N16 Zn, F6 Si, H2 O'
_chemical_formula_sum            'C8 H18 F6 N16 O Si Zn'
_chemical_formula_weight         561.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2499(2)
_cell_length_b                   12.5322(4)
_cell_length_c                   13.9266(4)
_cell_angle_alpha                98.3140(10)
_cell_angle_beta                 99.6850(10)
_cell_angle_gamma                92.691(2)
_cell_volume                     1061.11(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6521
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17893
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3597
_reflns_number_total             4851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H8-F4
 2 with sigma of 0.02
 O1-H2 = O1-H17
 0.85 with sigma of 0.02
2.a Rotating group:
 N1(H6,H8)
2.b X=CH2 refined with riding coordinates:
 N16(H1,H4), N7(H10,H12), N8(H14,H16), N12(H18,H9), N2(H5,H11), N15(H3,H13),
 N11(H7,H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39460(5) 0.21870(3) 0.73094(2) 0.03244(13) Uani 1 1 d . . . . .
Si1 Si -0.49444(12) 0.27412(6) 0.18338(5) 0.02857(18) Uani 1 1 d . . . . .
F4 F -0.5043(3) 0.14441(13) 0.20727(13) 0.0442(4) Uani 1 1 d D . . . .
F1 F -0.7506(3) 0.28184(16) 0.19558(18) 0.0649(6) Uani 1 1 d . . . . .
F3 F -0.4729(3) 0.40056(14) 0.16056(15) 0.0578(5) Uani 1 1 d . . . . .
F2 F -0.4216(4) 0.31750(17) 0.30581(14) 0.0678(6) Uani 1 1 d . . . . .
F6 F -0.2283(3) 0.26615(17) 0.18055(19) 0.0722(7) Uani 1 1 d . . . . .
F5 F -0.5633(4) 0.22929(18) 0.06455(14) 0.0751(7) Uani 1 1 d . . . . .
N3 N -0.2082(4) 0.0776(2) 0.53881(17) 0.0393(6) Uani 1 1 d . . . . .
O1 O -0.7217(5) 0.3119(3) 0.4469(2) 0.0671(8) Uani 1 1 d D . . . .
N9 N 0.2563(4) 0.3187(2) 0.81874(18) 0.0420(6) Uani 1 1 d . . . . .
N10 N -0.0684(4) 0.3930(2) 0.86939(17) 0.0409(6) Uani 1 1 d . . . . .
N16 N 0.9766(4) -0.0750(2) 0.8279(2) 0.0491(7) Uani 1 1 d . . . . .
H1 H 1.0510 -0.1309 0.8221 0.059 Uiso 1 1 calc R U . . .
H4 H 0.8419 -0.0794 0.8005 0.059 Uiso 1 1 calc R U . . .
N4 N 0.1487(4) 0.1317(2) 0.64168(19) 0.0442(6) Uani 1 1 d . . . . .
N5 N 0.5624(5) 0.3004(2) 0.6538(2) 0.0454(6) Uani 1 1 d . . . . .
N14 N 0.9634(4) 0.1064(2) 0.8924(2) 0.0458(7) Uani 1 1 d . . . . .
N6 N 0.8898(5) 0.3678(2) 0.6034(2) 0.0454(6) Uani 1 1 d . . . . .
N1 N -0.4592(4) 0.0783(2) 0.4002(2) 0.0498(7) Uani 1 1 d . . . . .
H6 H -0.5720 0.0882 0.4351 0.060 Uiso 1 1 d R U . . .
H8 H -0.4977 0.1103 0.3466 0.060 Uiso 1 1 d DR U . . .
N7 N 1.1768(5) 0.4834(2) 0.6021(2) 0.0521(7) Uani 1 1 d . . . . .
H10 H 1.2529 0.5439 0.6221 0.063 Uiso 1 1 calc R U . . .
H12 H 1.2149 0.4366 0.5578 0.063 Uiso 1 1 calc R U . . .
N13 N 0.6061(4) 0.1353(2) 0.8038(2) 0.0457(6) Uani 1 1 d . . . . .
N8 N 0.9456(5) 0.5348(2) 0.70690(19) 0.0482(7) Uani 1 1 d . . . . .
H14 H 1.0228 0.5951 0.7264 0.058 Uiso 1 1 calc R U . . .
H16 H 0.8317 0.5219 0.7316 0.058 Uiso 1 1 calc R U . . .
N12 N -0.0270(5) 0.3321(2) 1.02142(18) 0.0476(7) Uani 1 1 d . . . . .
H18 H -0.0759 0.3277 1.0750 0.057 Uiso 1 1 calc R U . . .
H9 H 0.0935 0.3050 1.0127 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0683(5) 0.0165(2) 0.8784(2) 0.0328(6) Uani 1 1 d . . . . .
N2 N -0.1337(5) 0.1723(2) 0.4136(2) 0.0530(7) Uani 1 1 d . . . . .
H5 H -0.1772 0.1905 0.3567 0.064 Uiso 1 1 calc R U . . .
H11 H -0.0056 0.1943 0.4456 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1048(5) 0.3509(2) 0.84712(19) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.7181(5) 0.3374(2) 0.6346(2) 0.0366(7) Uani 1 1 d . . . . .
N15 N 1.2754(4) 0.0233(2) 0.9205(2) 0.0521(7) Uani 1 1 d . . . . .
H3 H 1.3500 -0.0325 0.9148 0.062 Uiso 1 1 calc R U . . .
H13 H 1.3356 0.0836 0.9538 0.062 Uiso 1 1 calc R U . . .
N11 N -0.3207(4) 0.4211(2) 0.9672(2) 0.0521(7) Uani 1 1 d . . . . .
H7 H -0.3692 0.4166 1.0208 0.063 Uiso 1 1 calc R U . . .
H15 H -0.3927 0.4525 0.9224 0.063 Uiso 1 1 calc R U . . .
C7 C -0.1353(5) 0.3795(2) 0.9536(2) 0.0338(6) Uani 1 1 d . . . . .
C1 C -0.2623(5) 0.1111(2) 0.4514(2) 0.0361(7) Uani 1 1 d . . . . .
C3 C 1.0017(5) 0.4624(2) 0.6393(2) 0.0364(7) Uani 1 1 d . . . . .
C2 C -0.0170(5) 0.1095(2) 0.5914(2) 0.0360(7) Uani 1 1 d . . . . .
C6 C 0.7738(5) 0.1159(2) 0.8434(2) 0.0368(7) Uani 1 1 d . . . . .
H2 H -0.673(6) 0.342(3) 0.407(2) 0.055 Uiso 1 1 d D U . . .
H17 H -0.623(5) 0.275(3) 0.467(3) 0.055 Uiso 1 1 d 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
Zn1 N9 1.956(2) . ?
Zn1 N4 1.976(3) . ?
Zn1 N5 1.974(3) . ?
Zn1 N13 1.963(3) . ?
Si1 F4 1.7062(17) . ?
Si1 F1 1.6441(19) . ?
Si1 F3 1.6642(18) . ?
Si1 F2 1.690(2) . ?
Si1 F6 1.6779(19) . ?
Si1 F5 1.646(2) . ?
N3 C1 1.340(4) . ?
N3 C2 1.304(4) . ?
O1 H2 0.810(18) . ?
O1 H17 0.820(18) . ?
N9 C8 1.154(4) . ?
N10 C8 1.291(4) . ?
N10 C7 1.339(4) . ?
N16 H1 0.8600 . ?
N16 H4 0.8600 . ?
N16 C5 1.307(4) . ?
N4 C2 1.146(4) . ?
N5 C4 1.146(4) . ?
N14 C5 1.338(4) . ?
N14 C6 1.284(4) . ?
N6 C4 1.286(4) . ?
N6 C3 1.334(4) . ?
N1 H6 0.9242 . ?
N1 H8 0.9003 . ?
N1 C1 1.329(4) . ?
N7 H10 0.8600 . ?
N7 H12 0.8600 . ?
N7 C3 1.318(4) . ?
N13 C6 1.153(4) . ?
N8 H14 0.8600 . ?
N8 H16 0.8600 . ?
N8 C3 1.314(4) . ?
N12 H18 0.8600 . ?
N12 H9 0.8600 . ?
N12 C7 1.300(4) . ?
C5 N15 1.322(4) . ?
N2 H5 0.8600 . ?
N2 H11 0.8600 . ?
N2 C1 1.309(4) . ?
N15 H3 0.8600 . ?
N15 H13 0.8600 . ?
N11 H7 0.8600 . ?
N11 H15 0.8600 . ?
N11 C7 1.324(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
N9 Zn1 N4 104.36(11) . . ?
N9 Zn1 N5 109.91(11) . . ?
N9 Zn1 N13 112.28(11) . . ?
N5 Zn1 N4 109.60(11) . . ?
N13 Zn1 N4 115.17(11) . . ?
N13 Zn1 N5 105.53(12) . . ?
F1 Si1 F4 89.95(10) . . ?
F1 Si1 F3 92.55(10) . . ?
F1 Si1 F2 88.75(12) . . ?
F1 Si1 F6 175.48(13) . . ?
F1 Si1 F5 91.77(13) . . ?
F3 Si1 F4 177.46(10) . . ?
F3 Si1 F2 90.74(11) . . ?
F3 Si1 F6 88.98(11) . . ?
F2 Si1 F4 88.84(10) . . ?
F6 Si1 F4 88.49(10) . . ?
F6 Si1 F2 86.98(13) . . ?
F5 Si1 F4 90.00(11) . . ?
F5 Si1 F3 90.39(11) . . ?
F5 Si1 F2 178.73(12) . . ?
F5 Si1 F6 92.47(13) . . ?
C2 N3 C1 118.4(3) . . ?
H2 O1 H17 104(4) . . ?
C8 N9 Zn1 151.8(3) . . ?
C8 N10 C7 120.7(2) . . ?
H1 N16 H4 120.0 . . ?
C5 N16 H1 120.0 . . ?
C5 N16 H4 120.0 . . ?
C2 N4 Zn1 160.5(2) . . ?
C4 N5 Zn1 154.7(3) . . ?
C6 N14 C5 122.2(3) . . ?
C4 N6 C3 122.5(3) . . ?
H6 N1 H8 104.8 . . ?
C1 N1 H6 115.1 . . ?
C1 N1 H8 114.4 . . ?
H10 N7 H12 120.0 . . ?
C3 N7 H10 120.0 . . ?
C3 N7 H12 120.0 . . ?
C6 N13 Zn1 156.9(3) . . ?
H14 N8 H16 120.0 . . ?
C3 N8 H14 120.0 . . ?
C3 N8 H16 120.0 . . ?
H18 N12 H9 120.0 . . ?
C7 N12 H18 120.0 . . ?
C7 N12 H9 120.0 . . ?
N16 C5 N14 123.8(3) . . ?
N16 C5 N15 120.1(3) . . ?
N15 C5 N14 116.1(3) . . ?
H5 N2 H11 120.0 . . ?
C1 N2 H5 120.0 . . ?
C1 N2 H11 120.0 . . ?
N9 C8 N10 172.9(3) . . ?
N5 C4 N6 172.1(3) . . ?
C5 N15 H3 120.0 . . ?
C5 N15 H13 120.0 . . ?
H3 N15 H13 120.0 . . ?
H7 N11 H15 120.0 . . ?
C7 N11 H7 120.0 . . ?
C7 N11 H15 120.0 . . ?
N12 C7 N10 124.1(3) . . ?
N12 C7 N11 119.8(3) . . ?
N11 C7 N10 116.1(3) . . ?
N1 C1 N3 117.0(3) . . ?
N2 C1 N3 124.3(3) . . ?
N2 C1 N1 118.7(3) . . ?
N7 C3 N6 116.6(3) . . ?
N8 C3 N6 124.1(3) . . ?
N8 C3 N7 119.3(3) . . ?
N4 C2 N3 174.9(3) . . ?
N13 C6 N14 173.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H17      .     Please Check 
RESPONSE: No suitable hydrogen bond receptor was found around O1
;
# end Validation Reply Form
