# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_ST_20210605_11_273K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2159309'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cd Cl4 F4 N2'
_chemical_formula_weight         470.43

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'
Cl Cl 0.1484 0.1585 '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'

_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                   26.252(3)
_cell_length_b                   7.5959(9)
_cell_length_c                   7.6397(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.399(3)
_cell_angle_gamma                90
_cell_volume                     1516.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.52

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11853
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1288
_reflns_number_gt                1288
_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       ?
_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)+(0.1733P)²+111.3113P] 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         1288
_refine_ls_number_parameters     89
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1246
_refine_ls_wR_factor_ref         0.3463
_refine_ls_wR_factor_gt          0.3463
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_restrained_S_all      1.267
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.2500 0.2500 0.5000 0.0246(2) Uani 1 2 d S U P . .
Cl2 Cl 0.26508(10) 0.0262(3) 0.2317(3) 0.0332(6) Uani 1 1 d . U . . .
Cl1 Cl 0.34328(9) 0.3082(4) 0.5522(4) 0.0346(6) Uani 1 1 d . U . . .
N1 N 0.3355(5) 0.7265(18) 0.498(2) 0.069(3) Uani 1 1 d . U . . .
H1A H 0.3200 0.8219 0.4513 0.103 Uiso 1 1 calc R U . . .
H1B H 0.3213 0.6965 0.5954 0.103 Uiso 1 1 calc R U . . .
H1C H 0.3321 0.6383 0.4215 0.103 Uiso 1 1 calc R U . . .
F2 F 0.5001(4) 0.8118(18) 0.5538(17) 0.115(3) Uani 1 1 d D U . . .
C3 C 0.3889(5) 0.7635(14) 0.542(2) 0.0875(19) Uani 1 1 d D U . . .
H3 H 0.3949 0.7691 0.6701 0.105 Uiso 1 1 calc R U . . .
F1 F 0.44742(11) 0.767(2) 0.2627(13) 0.151(4) Uani 1 1 d D U . . .
C2 C 0.4268(4) 0.6330(14) 0.478(2) 0.0891(19) Uani 1 1 d D U . . .
H2A H 0.4427 0.5572 0.5694 0.107 Uiso 1 1 calc R U . . .
H2B H 0.4135 0.5652 0.3760 0.107 Uiso 1 1 calc R U . . .
C1 C 0.4591(4) 0.7859(14) 0.4349(13) 0.0950(18) Uani 1 1 d D U . . .
C4 C 0.4166(4) 0.9113(14) 0.470(2) 0.0914(19) Uani 1 1 d D U . . .
H4A H 0.4269 1.0017 0.5557 0.110 Uiso 1 1 calc R U . . .
H4B H 0.3992 0.9623 0.3642 0.110 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 Cl1 2.483(2) 7_556 ?
Cd1 Cl1 2.483(2) . ?
Cd1 Cl2 2.720(2) . ?
Cd1 Cl2 2.720(2) 7_556 ?
Cd1 Cl2 2.749(2) 4 ?
Cd1 Cl2 2.749(2) 6_556 ?
Cl2 Cd1 2.749(2) 4_545 ?
N1 C3 1.437(18) . ?
F2 C1 1.356(12) . ?
C3 C4 1.472(14) . ?
C3 C2 1.518(14) . ?
F1 C1 1.330(12) . ?
C2 C1 1.491(13) . ?
C1 C4 1.508(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
Cl1 Cd1 Cl1 180.0 7_556 . ?
Cl1 Cd1 Cl2 88.80(8) 7_556 . ?
Cl1 Cd1 Cl2 91.20(8) . . ?
Cl1 Cd1 Cl2 91.20(8) 7_556 7_556 ?
Cl1 Cd1 Cl2 88.81(8) . 7_556 ?
Cl2 Cd1 Cl2 180.0 . 7_556 ?
Cl1 Cd1 Cl2 87.27(8) 7_556 4 ?
Cl1 Cd1 Cl2 92.73(8) . 4 ?
Cl2 Cd1 Cl2 90.81(2) . 4 ?
Cl2 Cd1 Cl2 89.19(2) 7_556 4 ?
Cl1 Cd1 Cl2 92.73(8) 7_556 6_556 ?
Cl1 Cd1 Cl2 87.27(8) . 6_556 ?
Cl2 Cd1 Cl2 89.19(2) . 6_556 ?
Cl2 Cd1 Cl2 90.81(2) 7_556 6_556 ?
Cl2 Cd1 Cl2 180.0 4 6_556 ?
Cd1 Cl2 Cd1 159.99(11) . 4_545 ?
N1 C3 C4 124.7(12) . . ?
N1 C3 C2 117.0(11) . . ?
C4 C3 C2 90.9(9) . . ?
C1 C2 C3 88.0(8) . . ?
F1 C1 F2 140.6(10) . . ?
F1 C1 C2 92.8(10) . . ?
F2 C1 C2 113.4(10) . . ?
F1 C1 C4 98.0(10) . . ?
F2 C1 C4 110.0(10) . . ?
C2 C1 C4 90.5(8) . . ?
C3 C4 C1 89.1(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4A F1 0.97 2.39 3.362(19) 176.5 6_576
C4 H4A F2 0.97 2.58 3.051(16) 109.7 5_676
N1 H1C Cl1 0.89 2.89 3.444(17) 121.6 6_565
N1 H1C Cl1 0.89 2.70 3.208(14) 117.0 .
N1 H1C Cl2 0.89 2.84 3.392(14) 121.9 4
N1 H1B Cl2 0.89 2.83 3.278(15) 113.0 6_566
N1 H1A Cl2 0.89 2.62 3.470(14) 160.9 1_565

_refine_diff_density_max         3.664
_refine_diff_density_min         -4.324
_refine_diff_density_rms         0.441



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2159310'
loop_
_audit_author_name
_audit_author_address
'Ting Shao'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cd Cl4 F4 N2'
_chemical_formula_weight         470.43

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_H-M_alt        'P 42/n c m'
_space_group_name_Hall           '-P 4ac 2ac'

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

_cell_length_a                   7.747
_cell_length_b                   7.747
_cell_length_c                   26.484
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1589.4
_cell_formula_units_Z            4
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    8777
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.35

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(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            26725
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             997
_reflns_number_gt                815
_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       ?
_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)+(0.1630P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         997
_refine_ls_number_parameters     109
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2689
_refine_ls_wR_factor_gt          0.2597
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.620
_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 0.5000 0.5000 0.5000 0.0472(6) Uani 1 4 d S T P . .
Cl1 Cl 0.2500 0.2500 0.51761(18) 0.0636(11) Uani 1 4 d S T P . .
Cl3 Cl 0.5395(4) 0.5395(4) 0.59152(12) 0.0773(10) Uani 1 2 d S T P . .
Cl2 Cl 0.2500 0.7500 0.5000 0.0742(15) Uani 1 4 d S T P . .
N1 N -0.0243(16) 0.5243(16) 0.5809(6) 0.116(6) Uani 1 2 d DS TU P . .
H1B H 0.0522 0.5993 0.5687 0.175 Uiso 0.5 1 calc R U P A 1
H1C H -0.0263 0.4308 0.5614 0.175 Uiso 0.5 1 calc R U P A 1
H1D H -0.1285 0.5726 0.5813 0.175 Uiso 0.5 1 calc R U P A 1
C1 C 0.022(2) 0.478(2) 0.6291(6) 0.151(8) Uani 0.645(14) 2 d DS TU P B 1
H1A H 0.0565 0.3586 0.6260 0.182 Uiso 0.323(7) 1 d R U P B 1
F1 F -0.022(2) 0.522(2) 0.7585(11) 0.209(11) Uani 0.645(14) 2 d DS TU P B 1
F2 F 0.1353(9) 0.3647(9) 0.7333(9) 0.212(10) Uani 0.645(14) 2 d DS TU P B 1
C6 C 0.146(5) 0.557(8) 0.6700(8) 0.156(9) Uani 0.323(7) 1 d D U P B 1
H6A H 0.1507 0.6809 0.6694 0.187 Uiso 0.323(7) 1 d R U P B 1
H6B H 0.2592 0.5076 0.6705 0.187 Uiso 0.323(7) 1 d R U P B 1
C6A C -0.110(9) 0.485(7) 0.6765(19) 0.166(9) Uani 0.323(7) 1 d D U P B 1
H6AA H -0.1820 0.3843 0.6782 0.199 Uiso 0.323(7) 1 d R U P B 1
H6AB H -0.1782 0.5877 0.6773 0.199 Uiso 0.323(7) 1 d R U P B 1
C2 C 0.0190(17) 0.4810(17) 0.7122(6) 0.169(9) Uani 0.645(14) 2 d DS TU P B 1
C3 C -0.0797(16) 0.5797(16) 0.6744(8) 0.161(9) Uani 0.355(14) 2 d DS TU P B 2
H3A H -0.0564 0.7025 0.6765 0.193 Uiso 0.177(7) 1 calc R U P B 2
H3B H -0.2025 0.5564 0.6765 0.193 Uiso 0.177(7) 1 calc R U P B 2
C2A C 0.0243(18) 0.4757(18) 0.7080(7) 0.160(9) Uani 0.355(14) 2 d DS TU P B 2
C5 C 0.1224(16) 0.3776(16) 0.6715(9) 0.167(9) Uani 0.355(14) 2 d DS TU P B 2
H5A H 0.0993 0.2546 0.6721 0.201 Uiso 0.177(7) 1 calc R U P B 2
H5B H 0.2454 0.4007 0.6721 0.201 Uiso 0.177(7) 1 calc R U P B 2
C1A C 0.018(2) 0.482(2) 0.6274(7) 0.160(9) Uani 0.355(14) 2 d DS TU P B 2
H1AA H 0.1072 0.5717 0.6274 0.192 Uiso 0.177(7) 1 calc R U P B 2
F3 F 0.132(3) 0.580(3) 0.7348(9) 0.174(9) Uani 0.177(7) 1 d D U P B 2
F4 F -0.080(3) 0.368(3) 0.7348(9) 0.174(9) Uani 0.177(7) 1 d D U P B 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
Cd1 Cl3 2.462(3) 9_666 ?
Cd1 Cl3 2.462(3) . ?
Cd1 Cl2 2.7389 9_666 ?
Cd1 Cl2 2.7389 . ?
Cd1 Cl1 2.7784(8) 9_666 ?
Cd1 Cl1 2.7784(8) . ?
Cl1 Cd1 2.7784(8) 2 ?
Cl2 Cd1 2.7389 2_565 ?
N1 C1A 1.31(2) . ?
N1 C1 1.372(17) . ?
C1 C6 1.572(15) 15_665 ?
C1 C6 1.572(15) . ?
C1 C6A 1.62(2) . ?
C1 C6A 1.62(2) 15_665 ?
F1 C2 1.308(19) . ?
F2 C2 1.392(16) . ?
C6 C6A 1.10(7) 15_665 ?
C6 C2 1.598(15) . ?
C6A C6 1.10(7) 15_665 ?
C6A C6A 1.37(14) 15_665 ?
C6A C2 1.37(8) . ?
C2 C6A 1.37(8) 15_665 ?
C2 C6 1.598(15) 15_665 ?
C3 C2A 1.446(8) . ?
C3 C1A 1.641(9) . ?
C2A F3 1.357(8) . ?
C2A F3 1.357(8) 15_665 ?
C2A F4 1.357(8) . ?
C2A F4 1.358(8) 15_665 ?
C2A C5 1.446(8) . ?
C5 C1A 1.637(9) . ?
F3 F4 0.00(7) 15_665 ?
F4 F3 0.00(7) 15_665 ?

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
Cl3 Cd1 Cl3 180.0 9_666 . ?
Cl3 Cd1 Cl2 90.0 9_666 9_666 ?
Cl3 Cd1 Cl2 90.0 . 9_666 ?
Cl3 Cd1 Cl2 90.0 9_666 . ?
Cl3 Cd1 Cl2 90.0 . . ?
Cl2 Cd1 Cl2 180.0 9_666 . ?
Cl3 Cd1 Cl1 90.47(14) 9_666 9_666 ?
Cl3 Cd1 Cl1 89.53(14) . 9_666 ?
Cl2 Cd1 Cl1 90.0 9_666 9_666 ?
Cl2 Cd1 Cl1 90.0 . 9_666 ?
Cl3 Cd1 Cl1 89.53(14) 9_666 . ?
Cl3 Cd1 Cl1 90.47(14) . . ?
Cl2 Cd1 Cl1 90.0 9_666 . ?
Cl2 Cd1 Cl1 90.0 . . ?
Cl1 Cd1 Cl1 180.0 9_666 . ?
Cd1 Cl1 Cd1 160.67(19) 2 . ?
Cd1 Cl2 Cd1 180.0 2_565 . ?
N1 C1 C6 134.4(16) . 15_665 ?
N1 C1 C6 134.4(16) . . ?
C6 C1 C6 90(2) 15_665 . ?
N1 C1 C6A 123(3) . . ?
C6 C1 C6A 40(3) 15_665 . ?
C6 C1 C6A 81(4) . . ?
N1 C1 C6A 123(3) . 15_665 ?
C6 C1 C6A 81(4) 15_665 15_665 ?
C6 C1 C6A 40(3) . 15_665 ?
C6A C1 C6A 50(5) . 15_665 ?
C6A C6 C1 72.0(19) 15_665 . ?
C6A C6 C2 58(4) 15_665 . ?
C1 C6 C2 87.9(8) . . ?
C6 C6A C6A 113(5) 15_665 15_665 ?
C6 C6A C2 80(5) 15_665 . ?
C6A C6A C2 60(2) 15_665 . ?
C6 C6A C1 67.6(18) 15_665 . ?
C6A C6A C1 65(3) 15_665 . ?
C2 C6A C1 94(3) . . ?
F1 C2 C6A 118(2) . 15_665 ?
F1 C2 C6A 118(2) . . ?
C6A C2 C6A 60(4) 15_665 . ?
F1 C2 F2 86.4(14) . . ?
C6A C2 F2 139(3) 15_665 . ?
C6A C2 F2 139(3) . . ?
F1 C2 C6 135.6(15) . 15_665 ?
C6A C2 C6 88(2) 15_665 15_665 ?
C6A C2 C6 43(3) . 15_665 ?
F2 C2 C6 97(3) . 15_665 ?
F1 C2 C6 135.6(15) . . ?
C6A C2 C6 43(3) 15_665 . ?
C6A C2 C6 88(2) . . ?
F2 C2 C6 97(3) . . ?
C6 C2 C6 88(2) 15_665 . ?
C2A C3 C1A 87.4(5) . . ?
F3 C2A F3 117.0(19) . 15_665 ?
F3 C2A F4 117.0(8) . . ?
F3 C2A F4 0(2) 15_665 . ?
F3 C2A F4 0(2) . 15_665 ?
F3 C2A F4 117.0(8) 15_665 15_665 ?
F4 C2A F4 117.1(19) . 15_665 ?
F3 C2A C5 109.8(8) . . ?
F3 C2A C5 109.8(8) 15_665 . ?
F4 C2A C5 109.8(8) . . ?
F4 C2A C5 109.8(8) 15_665 . ?
F3 C2A C3 109.4(8) . . ?
F3 C2A C3 109.4(8) 15_665 . ?
F4 C2A C3 109.4(8) . . ?
F4 C2A C3 109.4(8) 15_665 . ?
C5 C2A C3 100.0(5) . . ?
C2A C5 C1A 87.5(5) . . ?
N1 C1A C5 156(2) . . ?
N1 C1A C3 119(2) . . ?
C5 C1A C3 85.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 C6A 92(5) . . . 15_665 ?
C6 C1 C6 C6A -75(8) 15_665 . . 15_665 ?
C6A C1 C6 C6A -36(5) . . . 15_665 ?
N1 C1 C6 C2 149(3) . . . . ?
C6 C1 C6 C2 -19(5) 15_665 . . . ?
C6A C1 C6 C2 21(3) . . . . ?
C6A C1 C6 C2 57(4) 15_665 . . . ?
N1 C1 C6A C6 121(4) . . . 15_665 ?
C6 C1 C6A C6 -101(7) . . . 15_665 ?
C6A C1 C6A C6 -131(4) 15_665 . . 15_665 ?
N1 C1 C6A C6A -108(2) . . . 15_665 ?
C6 C1 C6A C6A 131(4) 15_665 . . 15_665 ?
C6 C1 C6A C6A 30(3) . . . 15_665 ?
N1 C1 C6A C2 -162.0(16) . . . . ?
C6 C1 C6A C2 77(5) 15_665 . . . ?
C6 C1 C6A C2 -24(4) . . . . ?
C6A C1 C6A C2 -54(3) 15_665 . . . ?
C6 C6A C2 F1 -129(2) 15_665 . . . ?
C6A C6A C2 F1 108(2) 15_665 . . . ?
C1 C6A C2 F1 165.2(17) . . . . ?
C6 C6A C2 C6A 124(3) 15_665 . . 15_665 ?
C1 C6A C2 C6A 58(3) . . . 15_665 ?
C6 C6A C2 F2 -8(4) 15_665 . . . ?
C6A C6A C2 F2 -132(2) 15_665 . . . ?
C1 C6A C2 F2 -75(4) . . . . ?
C6A C6A C2 C6 -124(3) 15_665 . . 15_665 ?
C1 C6A C2 C6 -66(2) . . . 15_665 ?
C6 C6A C2 C6 90(5) 15_665 . . . ?
C6A C6A C2 C6 -34(2) 15_665 . . . ?
C1 C6A C2 C6 23(4) . . . . ?
C6A C6 C2 F1 -82(4) 15_665 . . . ?
C1 C6 C2 F1 -152(3) . . . . ?
C1 C6 C2 C6A -70(2) . . . 15_665 ?
C6A C6 C2 C6A 46(4) 15_665 . . . ?
C1 C6 C2 C6A -24(4) . . . . ?
C6A C6 C2 F2 -175(3) 15_665 . . . ?
C1 C6 C2 F2 115(3) . . . . ?
C6A C6 C2 C6 89(5) 15_665 . . 15_665 ?
C1 C6 C2 C6 19(5) . . . 15_665 ?
C1A C3 C2A F3 115.3(10) . . . . ?
C1A C3 C2A F3 -115.3(10) . . . 15_665 ?
C1A C3 C2A F4 -115.3(10) . . . . ?
C1A C3 C2A F4 115.3(10) . . . 15_665 ?
C1A C3 C2A C5 0.000(5) . . . . ?
F3 C2A C5 C1A -115.0(10) . . . . ?
F3 C2A C5 C1A 115.0(10) 15_665 . . . ?
F4 C2A C5 C1A 115.0(10) . . . . ?
F4 C2A C5 C1A -115.0(10) 15_665 . . . ?
C3 C2A C5 C1A 0.000(4) . . . . ?
C2A C5 C1A N1 180.00(2) . . . . ?
C2A C5 C1A C3 0.000(4) . . . . ?
C2A C3 C1A N1 180.000(7) . . . . ?
C2A C3 C1A C5 0.000(5) . . . . ?
F3 C2A F3 F4 168(100) 15_665 . . 15_665 ?
F4 C2A F3 F4 168(100) . . . 15_665 ?
C5 C2A F3 F4 42(100) . . . 15_665 ?
C3 C2A F3 F4 -67(100) . . . 15_665 ?
F3 C2A F4 F3 9(100) . . . 15_665 ?
F4 C2A F4 F3 9(100) 15_665 . . 15_665 ?
C5 C2A F4 F3 135(100) . . . 15_665 ?
C3 C2A F4 F3 -116(100) . . . 15_665 ?

_refine_diff_density_max         1.460
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.165



