# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2249374'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cd F6 N8 Si'
_chemical_formula_weight         674.97

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'
Cd Cd -0.8075 1.2024 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.017(4)
_cell_length_b                   10.115(2)
_cell_length_c                   13.080(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.672(8)
_cell_angle_gamma                90
_cell_volume                     2493.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6128
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.002
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11525
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2847
_reflns_number_gt                2407
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         2847
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Cd1 Cd 0.500000 0.500000 0.500000 0.03105(15) Uani 1 2 d S . P . .
Si1 Si 0.500000 0.71161(10) 0.750000 0.0357(3) Uani 1 2 d S T P . .
F1 F 0.49272(12) 0.5929(2) 0.65871(15) 0.0600(5) Uani 1 1 d . . . . .
F2 F 0.58760(12) 0.7095(3) 0.75021(17) 0.0758(8) Uani 1 1 d . . . . .
N2 N 0.90917(12) 0.3059(2) 0.18604(17) 0.0350(5) Uani 1 1 d . . . . .
N1 N 0.96902(13) 0.1860(2) 0.08618(17) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.62165(16) 0.4694(3) 0.5300(2) 0.0404(6) Uani 1 1 d . . . . .
N3 N 0.72237(13) 0.4521(3) 0.46447(19) 0.0387(5) Uani 1 1 d . . . . .
F3 F 0.51023(18) 0.8256(3) 0.84116(19) 0.0929(9) Uani 1 1 d . . . . .
C4 C 0.86298(14) 0.3414(3) 0.25890(19) 0.0346(5) Uani 1 1 d . . . . .
C5 C 0.80938(16) 0.2554(3) 0.2785(2) 0.0384(6) Uani 1 1 d . . . . .
H5 H 0.804161 0.174154 0.245083 0.046 Uiso 1 1 calc R U . . .
C1 C 0.92972(15) 0.1824(3) 0.1618(2) 0.0382(6) Uani 1 1 d . . . . .
H1 H 0.917639 0.105479 0.194352 0.046 Uiso 1 1 calc R U . . .
C10 C 0.65439(14) 0.4105(3) 0.4598(2) 0.0388(6) Uani 1 1 d . . . . .
H10 H 0.633422 0.348244 0.413059 0.047 Uiso 1 1 calc R U . . .
C6 C 0.76387(16) 0.2912(3) 0.3477(2) 0.0389(6) Uani 1 1 d . . . . .
H6 H 0.728579 0.233166 0.362167 0.047 Uiso 1 1 calc R U . . .
C7 C 0.77091(14) 0.4141(3) 0.3956(2) 0.0372(6) Uani 1 1 d . . . . .
C8 C 0.87096(17) 0.4626(3) 0.3074(3) 0.0424(7) Uani 1 1 d . . . . .
H8 H 0.907327 0.519171 0.294594 0.051 Uiso 1 1 calc R U . . .
C11 C 0.67141(17) 0.5532(3) 0.5829(2) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.663417 0.607633 0.637499 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8240(2) 0.4998(2) 0.3759(3) 0.0403(8) Uani 1 1 d . . . . .
H9 H 0.828457 0.581908 0.408053 0.048 Uiso 1 1 calc R U . . .
C2 C 0.93843(18) 0.3917(3) 0.1222(2) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.933912 0.483275 0.120812 0.055 Uiso 1 1 calc R U . . .
C3 C 0.97523(18) 0.3169(3) 0.0615(2) 0.0456(7) Uani 1 1 d . . . . .
H3 H 1.000716 0.349342 0.010980 0.055 Uiso 1 1 calc R U . . .
C12 C 0.73266(18) 0.5440(4) 0.5438(3) 0.0459(7) Uani 1 1 d . . . . .
H12 H 0.774218 0.590274 0.565614 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 F1 2.2996(18) 5_666 ?
Cd1 F1 2.2997(18) . ?
Cd1 N1 2.309(2) 8_456 ?
Cd1 N1 2.309(2) 4_655 ?
Cd1 N4 2.315(3) 5_666 ?
Cd1 N4 2.315(3) . ?
Si1 F3 1.652(2) 2_656 ?
Si1 F3 1.652(2) . ?
Si1 F2 1.666(2) . ?
Si1 F2 1.666(2) 2_656 ?
Si1 F1 1.6860(19) . ?
Si1 F1 1.6861(19) 2_656 ?
N2 C1 1.359(3) . ?
N2 C2 1.373(4) . ?
N2 C4 1.426(3) . ?
N1 C1 1.318(4) . ?
N1 C3 1.372(4) . ?
N4 C10 1.318(4) . ?
N4 C11 1.385(4) . ?
N3 C10 1.353(4) . ?
N3 C12 1.387(4) . ?
N3 C7 1.426(3) . ?
C4 C8 1.379(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.380(5) . ?
C8 C9 1.399(5) . ?
C8 H8 0.9300 . ?
C11 C12 1.336(5) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C2 C3 1.357(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?

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
F1 Cd1 F1 180.0 5_666 . ?
F1 Cd1 N1 99.08(8) 5_666 8_456 ?
F1 Cd1 N1 80.92(8) . 8_456 ?
F1 Cd1 N1 80.92(8) 5_666 4_655 ?
F1 Cd1 N1 99.08(8) . 4_655 ?
N1 Cd1 N1 180.00(7) 8_456 4_655 ?
F1 Cd1 N4 94.64(9) 5_666 5_666 ?
F1 Cd1 N4 85.36(9) . 5_666 ?
N1 Cd1 N4 82.94(10) 8_456 5_666 ?
N1 Cd1 N4 97.06(10) 4_655 5_666 ?
F1 Cd1 N4 85.36(9) 5_666 . ?
F1 Cd1 N4 94.64(9) . . ?
N1 Cd1 N4 97.06(10) 8_456 . ?
N1 Cd1 N4 82.94(10) 4_655 . ?
N4 Cd1 N4 180.0 5_666 . ?
F3 Si1 F3 91.4(2) 2_656 . ?
F3 Si1 F2 91.79(14) 2_656 . ?
F3 Si1 F2 89.21(15) . . ?
F3 Si1 F2 89.22(15) 2_656 2_656 ?
F3 Si1 F2 91.79(14) . 2_656 ?
F2 Si1 F2 178.6(2) . 2_656 ?
F3 Si1 F1 89.74(13) 2_656 . ?
F3 Si1 F1 177.77(14) . . ?
F2 Si1 F1 88.84(12) . . ?
F2 Si1 F1 90.13(12) 2_656 . ?
F3 Si1 F1 177.77(14) 2_656 2_656 ?
F3 Si1 F1 89.74(13) . 2_656 ?
F2 Si1 F1 90.14(11) . 2_656 ?
F2 Si1 F1 88.84(12) 2_656 2_656 ?
F1 Si1 F1 89.18(16) . 2_656 ?
Si1 F1 Cd1 157.10(12) . . ?
C1 N2 C2 106.7(2) . . ?
C1 N2 C4 127.5(2) . . ?
C2 N2 C4 125.7(2) . . ?
C1 N1 C3 106.2(2) . . ?
C1 N1 Cd1 123.45(18) . 4_645 ?
C3 N1 Cd1 129.48(19) . 4_645 ?
C10 N4 C11 105.7(3) . . ?
C10 N4 Cd1 119.8(2) . . ?
C11 N4 Cd1 127.1(2) . . ?
C10 N3 C12 106.3(2) . . ?
C10 N3 C7 125.7(3) . . ?
C12 N3 C7 127.9(3) . . ?
C8 C4 C5 120.7(3) . . ?
C8 C4 N2 119.4(3) . . ?
C5 C4 N2 119.9(2) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C1 N2 111.0(2) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N4 C10 N3 111.4(3) . . ?
N4 C10 H10 124.3 . . ?
N3 C10 H10 124.3 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C9 C7 C6 120.4(3) . . ?
C9 C7 N3 120.0(3) . . ?
C6 C7 N3 119.6(3) . . ?
C4 C8 C9 119.5(3) . . ?
C4 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C12 C11 N4 109.8(3) . . ?
C12 C11 H11 125.1 . . ?
N4 C11 H11 125.1 . . ?
C7 C9 C8 119.8(3) . . ?
C7 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C3 C2 N2 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 109.5(3) . . ?
C2 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
C11 C12 N3 106.9(3) . . ?
C11 C12 H12 126.6 . . ?
N3 C12 H12 126.6 . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_tw_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2249375'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cd F6 N8 Si'
_chemical_formula_weight         674.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cd Cd 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.5204(11)
_cell_length_b                   18.0376(10)
_cell_length_c                   12.4569(7)
_cell_angle_alpha                90
_cell_angle_beta                 125.092(2)
_cell_angle_gamma                90
_cell_volume                     3405.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      59.91

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.050
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21133
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         60.366
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3793
_reflns_number_gt                3476
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1668P)²+0.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         3793
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2611
_refine_ls_wR_factor_gt          0.2575
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_restrained_S_all      1.385
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

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
Cd1 Cd 0.250000 0.250000 0.500000 0.0598(3) Uani 1 2 d S . P . .
Si02 Si 0.500000 0.19944(16) 0.750000 0.0658(6) Uani 1 2 d S T P . .
F1 F 0.3891(2) 0.2036(4) 0.6373(4) 0.1102(17) Uani 1 1 d . . . . .
N1 N 0.2862(3) 0.3640(2) 0.5958(4) 0.0651(10) Uani 1 1 d . . . . .
N4 N 0.3561(3) 0.2993(3) 0.2687(5) 0.0687(11) Uani 1 1 d . . . . .
N3 N 0.2812(3) 0.2861(3) 0.3551(5) 0.0698(12) Uani 1 1 d . . . . .
N2 N 0.3664(3) 0.4446(2) 0.7537(4) 0.0655(11) Uani 1 1 d . . . . .
F4 F 0.4807(7) 0.2287(7) 0.8652(8) 0.078(2) Uani 0.5 1 d . . P . .
C9 C 0.3587(4) 0.2808(4) 0.3759(6) 0.0701(13) Uani 1 1 d . . . . .
H9 H 0.410750 0.265675 0.456818 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4287(4) 0.3009(3) 0.2605(5) 0.0621(12) Uani 1 1 d . . . . .
C7 C 0.2701(4) 0.3168(4) 0.1714(6) 0.0754(15) Uani 1 1 d . . . . .
H7 H 0.248197 0.332824 0.085037 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4352(4) 0.4728(3) 0.8797(5) 0.0627(12) Uani 1 1 d . . . . .
C1 C 0.3566(4) 0.3741(3) 0.7137(6) 0.0819(18) Uani 1 1 d . . . . .
H1 H 0.396737 0.335601 0.766021 0.098 Uiso 1 1 calc R U . . .
F3 F 0.4832(5) 0.1135(4) 0.6925(7) 0.088(2) Uani 0.5 1 d . . P . .
C8 C 0.2214(4) 0.3069(4) 0.2222(7) 0.0782(15) Uani 1 1 d . . . . .
H8 H 0.159437 0.312858 0.176554 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5848(5) 0.4734(4) 1.0609(7) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.643187 0.454852 1.103554 0.120 Uiso 1 1 calc R U . . .
F2 F 0.5155(6) 0.2873(5) 0.8002(7) 0.084(2) Uani 0.5 1 d . . P . .
C6 C 0.5170(5) 0.4474(4) 0.9375(7) 0.095(2) Uani 1 1 d . . . . .
H6 H 0.529298 0.411447 0.894312 0.114 Uiso 1 1 calc R U . . .
C11 C 0.4865(5) 0.3009(6) 0.1304(7) 0.111(3) Uani 1 1 d . . . . .
H11 H 0.476792 0.300042 0.046803 0.134 Uiso 1 1 calc R U . . .
C12 C 0.4136(5) 0.3022(5) 0.1355(7) 0.096(2) Uani 1 1 d . . . . .
H12 H 0.355348 0.303824 0.057557 0.115 Uiso 1 1 calc R U . . .
C2 C 0.2490(7) 0.4291(5) 0.5546(9) 0.147(5) Uani 1 1 d . . . . .
H2 H 0.192340 0.438189 0.476186 0.177 Uiso 1 1 calc R U . . .
C3 C 0.3043(7) 0.4818(5) 0.6420(8) 0.153(5) Uani 1 1 d . . . . .
H3 H 0.300595 0.533818 0.628093 0.184 Uiso 1 1 calc R U . . .
F5 F 0.4823(5) 0.1794(8) 0.8593(8) 0.093(3) Uani 0.5 1 d . . P . .


_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
Cd1 F1 2.279(4) . ?
Cd1 F1 2.279(4) 7_556 ?
Cd1 N1 2.276(4) 7_556 ?
Cd1 N1 2.276(4) . ?
Cd1 N3 2.284(4) . ?
Cd1 N3 2.284(4) 7_556 ?
Si02 F5 1.614(7) . ?
Si02 F5 1.614(7) 2_656 ?
Si02 F3 1.661(8) . ?
Si02 F3 1.661(8) 2_656 ?
Si02 F2 1.668(9) . ?
Si02 F2 1.668(9) 2_656 ?
Si02 F1 1.697(4) 2_656 ?
Si02 F1 1.697(4) . ?
Si02 F4 1.748(10) 2_656 ?
Si02 F4 1.748(10) . ?
N1 C1 1.300(7) . ?
N1 C2 1.308(9) . ?
N4 C9 1.350(6) . ?
N4 C7 1.373(8) . ?
N4 C10 1.407(6) . ?
N3 C9 1.307(8) . ?
N3 C8 1.414(8) . ?
N2 C1 1.339(6) . ?
N2 C3 1.367(9) . ?
N2 C4 1.431(6) . ?
F4 F5 0.894(12) . ?
F4 F2 1.670(13) . ?
C9 H9 0.9500 . ?
C10 C12 1.415(8) . ?
C10 C11 1.364(9) 2_655 ?
C7 C8 1.379(8) . ?
C7 H7 0.9500 . ?
C4 C6 1.330(9) . ?
C4 C5 1.394(7) 5_667 ?
C1 H1 0.9500 . ?
F3 F3 1.189(15) 2_656 ?
F3 F5 1.647(15) 2_656 ?
C8 H8 0.9500 . ?
C5 C6 1.393(8) . ?
C5 H5 0.9500 . ?
F2 F2 1.034(14) 2_656 ?
C6 H6 0.9500 . ?
C11 C12 1.388(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C2 C3 1.363(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?

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
F1 Cd1 F1 180.0 . 7_556 ?
F1 Cd1 N1 85.82(19) . 7_556 ?
F1 Cd1 N1 94.18(19) 7_556 7_556 ?
F1 Cd1 N1 94.18(19) . . ?
F1 Cd1 N1 85.82(19) 7_556 . ?
N1 Cd1 N1 180.0 7_556 . ?
F1 Cd1 N3 90.40(18) . . ?
F1 Cd1 N3 89.60(18) 7_556 . ?
N1 Cd1 N3 88.58(17) 7_556 . ?
N1 Cd1 N3 91.42(17) . . ?
F1 Cd1 N3 89.60(18) . 7_556 ?
F1 Cd1 N3 90.40(18) 7_556 7_556 ?
N1 Cd1 N3 91.42(17) 7_556 7_556 ?
N1 Cd1 N3 88.59(17) . 7_556 ?
N3 Cd1 N3 180.0(2) . 7_556 ?
F5 Si02 F5 154.1(11) . 2_656 ?
F5 Si02 F3 94.3(6) . . ?
F5 Si02 F3 60.4(6) 2_656 . ?
F5 Si02 F3 60.4(6) . 2_656 ?
F5 Si02 F3 94.3(6) 2_656 2_656 ?
F3 Si02 F3 42.0(5) . 2_656 ?
F5 Si02 F2 88.3(6) . . ?
F5 Si02 F2 117.1(6) 2_656 . ?
F3 Si02 F2 177.0(4) . . ?
F3 Si02 F2 141.0(4) 2_656 . ?
F5 Si02 F2 117.1(6) . 2_656 ?
F5 Si02 F2 88.3(6) 2_656 2_656 ?
F3 Si02 F2 141.0(4) . 2_656 ?
F3 Si02 F2 177.0(4) 2_656 2_656 ?
F2 Si02 F2 36.1(5) . 2_656 ?
F5 Si02 F1 92.8(3) . 2_656 ?
F5 Si02 F1 88.4(3) 2_656 2_656 ?
F3 Si02 F1 103.7(4) . 2_656 ?
F3 Si02 F1 81.2(3) 2_656 2_656 ?
F2 Si02 F1 77.4(4) . 2_656 ?
F2 Si02 F1 97.6(4) 2_656 2_656 ?
F5 Si02 F1 88.4(3) . . ?
F5 Si02 F1 92.8(3) 2_656 . ?
F3 Si02 F1 81.2(3) . . ?
F3 Si02 F1 103.7(4) 2_656 . ?
F2 Si02 F1 97.6(4) . . ?
F2 Si02 F1 77.4(4) 2_656 . ?
F1 Si02 F1 174.9(5) 2_656 . ?
F5 Si02 F4 175.4(8) . 2_656 ?
F5 Si02 F4 30.5(4) 2_656 2_656 ?
F3 Si02 F4 90.2(5) . 2_656 ?
F3 Si02 F4 124.0(5) 2_656 2_656 ?
F2 Si02 F4 87.1(5) . 2_656 ?
F2 Si02 F4 58.5(5) 2_656 2_656 ?
F1 Si02 F4 86.8(3) 2_656 2_656 ?
F1 Si02 F4 91.6(4) . 2_656 ?
F5 Si02 F4 30.5(4) . . ?
F5 Si02 F4 175.4(8) 2_656 . ?
F3 Si02 F4 124.0(5) . . ?
F3 Si02 F4 90.2(5) 2_656 . ?
F2 Si02 F4 58.5(5) . . ?
F2 Si02 F4 87.1(5) 2_656 . ?
F1 Si02 F4 91.6(4) 2_656 . ?
F1 Si02 F4 86.8(3) . . ?
F4 Si02 F4 144.9(8) 2_656 . ?
Si02 F1 Cd1 161.0(4) . . ?
C1 N1 C2 106.1(5) . . ?
C1 N1 Cd1 121.4(4) . . ?
C2 N1 Cd1 132.5(4) . . ?
C9 N4 C7 107.1(5) . . ?
C9 N4 C10 125.7(5) . . ?
C7 N4 C10 127.1(4) . . ?
C9 N3 C8 106.4(4) . . ?
C9 N3 Cd1 124.8(4) . . ?
C8 N3 Cd1 128.1(4) . . ?
C1 N2 C3 103.4(5) . . ?
C1 N2 C4 126.2(5) . . ?
C3 N2 C4 129.7(5) . . ?
F5 F4 F2 123.4(11) . . ?
F5 F4 Si02 66.4(8) . . ?
F2 F4 Si02 58.4(4) . . ?
N3 C9 N4 112.0(6) . . ?
N3 C9 H9 124.0 . . ?
N4 C9 H9 124.0 . . ?
C12 C10 C11 118.9(5) . 2_655 ?
C12 C10 N4 119.2(5) . . ?
C11 C10 N4 122.0(5) 2_655 . ?
C8 C7 N4 107.3(5) . . ?
C8 C7 H7 126.4 . . ?
N4 C7 H7 126.4 . . ?
C6 C4 C5 121.4(5) . 5_667 ?
C6 C4 N2 119.4(5) . . ?
C5 C4 N2 119.3(5) 5_667 . ?
N1 C1 N2 112.8(6) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
F3 F3 F5 114.8(7) 2_656 2_656 ?
F3 F3 Si02 69.0(2) 2_656 . ?
F5 F3 Si02 58.4(4) 2_656 . ?
C7 C8 N3 107.1(5) . . ?
C7 C8 H8 126.5 . . ?
N3 C8 H8 126.5 . . ?
C4 C5 C6 118.3(6) 5_667 . ?
C4 C5 H5 120.9 5_667 . ?
C6 C5 H5 120.9 . . ?
F2 F2 Si02 71.9(3) 2_656 . ?
F2 F2 F4 119.1(9) 2_656 . ?
Si02 F2 F4 63.2(5) . . ?
C4 C6 C5 120.3(5) . . ?
C4 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C11 C10 123.2(6) . 2_655 ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 2_655 . ?
C11 C12 C10 117.9(7) . . ?
C11 C12 H12 121.1 . . ?
C10 C12 H12 121.1 . . ?
N1 C2 C3 109.1(7) . . ?
N1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
N2 C3 C2 106.1(7) . . ?
N2 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
F4 F5 Si02 83.1(9) . . ?
F4 F5 F3 142.1(10) . 2_656 ?
Si02 F5 F3 61.2(4) . 2_656 ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.099



