# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ay_190819_5_293k_tw
_database_code_depnum_ccdc_archive 'CCDC 2043514'
loop_
_audit_author_name
_audit_author_address
'hao cheng'
;NanChang University
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl3, C6 H13 F N'
_chemical_formula_sum            'C6 H13 Cd Cl3 F N'
_chemical_formula_weight         336.92
_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'
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'
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.4212(12)
_cell_length_b                   6.7765(4)
_cell_length_c                   19.4918(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2169.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3230
_cell_measurement_theta_min      2.4510
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7681
_reflns_number_total             11728
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.589
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         11728
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+26.8593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.739(9)
 0.261(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N005-C9 = N005-C7
 1.48 with sigma of 0.01
 N005-C007 = N005-C11
 1.48 with sigma of 0.01
 C9-C5
 1.54 with sigma of 0.01
 C5-C009 = C7-C009
 1.54 with sigma of 0.01
 N005-C7
 1.48 with sigma of 0.01
 C7A-C11A
 1.54 with sigma of 0.01
 F0-C0
 1.38 with sigma of 0.01
 F006-C009
 1.38 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C009) \\sim Ueq, Uanis(F0) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(F006) \\sim Ueq, Uanis(C0) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C009) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C0)=Sof(H0)=Sof(F0)=1-
 FVAR(1)
 Sof(F006)=Sof(C009)=Sof(H009)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C009(H009), C0(H0)
7.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11A(H11D,H11E), C7A(H7AA,H7AB),
 C5A(H5AA,H5AB)
7.c Idealised Me refined as rotating group:
 C007(H00A,H00B,H00C), C11(H11A,H11B,H11C), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cd01 Cd 0.74979(4) 1.63582(9) 0.36239(4) 0.0363(3) Uani 1 1 d . U . . .
Cl02 Cl 0.81449(16) 1.3885(4) 0.45208(13) 0.0432(6) Uani 1 1 d . U . . .
Cl03 Cl 0.62688(15) 1.3857(4) 0.36267(15) 0.0438(6) Uani 1 1 d . U . . .
Cl04 Cl 0.81150(17) 1.3835(4) 0.27128(14) 0.0464(6) Uani 1 1 d . U . . .
N005 N 1.0716(6) 1.3574(13) 0.3646(5) 0.057(2) Uani 1 1 d D U . . .
F006 F 1.1200(14) 0.934(3) 0.4080(11) 0.089(6) Uani 0.507(18) 1 d D U P A 1
C007 C 1.0359(8) 1.237(2) 0.3090(6) 0.070(4) Uani 1 1 d D U . . .
H00A H 1.071640 1.128442 0.298805 0.105 Uiso 1 1 calc GR . . . .
H00B H 1.029092 1.316676 0.268786 0.105 Uiso 1 1 calc GR . . . .
H00C H 0.983975 1.186674 0.323385 0.105 Uiso 1 1 calc GR . . . .
C009 C 1.1159(18) 1.114(4) 0.4458(19) 0.074(8) Uani 0.507(18) 1 d D U P A 1
H009 H 1.130784 1.099630 0.494194 0.088 Uiso 0.507(18) 1 calc R . P A 1
C5 C 1.185(2) 1.202(5) 0.401(2) 0.082(8) Uani 0.507(18) 1 d D U P A 1
H5A H 1.232334 1.227798 0.429509 0.099 Uiso 0.507(18) 1 calc R . P A 1
H5B H 1.200721 1.106701 0.366209 0.099 Uiso 0.507(18) 1 calc R . P A 1
C7 C 1.0502(16) 1.272(5) 0.4333(10) 0.067(7) Uani 0.507(18) 1 d D U P A 1
H7A H 0.996428 1.212499 0.432374 0.080 Uiso 0.507(18) 1 calc R . P A 1
H7B H 1.051690 1.371980 0.468679 0.080 Uiso 0.507(18) 1 calc R . P A 1
C9 C 1.1574(12) 1.395(4) 0.3663(16) 0.075(7) Uani 0.507(18) 1 d D U P A 1
H9A H 1.170651 1.509859 0.393567 0.090 Uiso 0.507(18) 1 calc R . P A 1
H9B H 1.180051 1.408930 0.320572 0.090 Uiso 0.507(18) 1 calc R . P A 1
C11 C 1.0207(18) 1.543(4) 0.3650(18) 0.088(8) Uani 0.507(18) 1 d D U P A 1
H11A H 1.003972 1.573396 0.319037 0.133 Uiso 0.507(18) 1 calc GR . P A 1
H11B H 1.052297 1.650122 0.383065 0.133 Uiso 0.507(18) 1 calc GR . P A 1
H11C H 0.973453 1.522981 0.393201 0.133 Uiso 0.507(18) 1 calc GR . P A 1
C9A C 1.1081(19) 1.545(5) 0.3304(17) 0.082(8) Uani 0.493(18) 1 d . U P A 2
H9AA H 1.152841 1.507851 0.301404 0.123 Uiso 0.493(18) 1 calc GR . P A 2
H9AB H 1.127025 1.633862 0.365250 0.123 Uiso 0.493(18) 1 calc GR . P A 2
H9AC H 1.066999 1.608930 0.303314 0.123 Uiso 0.493(18) 1 calc GR . P A 2
C11A C 1.0342(19) 1.399(4) 0.4250(16) 0.071(7) Uani 0.493(18) 1 d D U P A 2
H11D H 0.977551 1.434422 0.418160 0.086 Uiso 0.493(18) 1 calc R . P A 2
H11E H 1.061706 1.504985 0.449206 0.086 Uiso 0.493(18) 1 calc R . P A 2
C7A C 1.043(2) 1.202(5) 0.4631(19) 0.081(8) Uani 0.493(18) 1 d D U P A 2
H7AA H 0.997747 1.114423 0.451951 0.098 Uiso 0.493(18) 1 calc R . P A 2
H7AB H 1.043847 1.222340 0.512306 0.098 Uiso 0.493(18) 1 calc R . P A 2
C5A C 1.159(2) 1.250(6) 0.388(2) 0.079(8) Uani 0.493(18) 1 d . U P A 2
H5AA H 1.185606 1.185984 0.350137 0.095 Uiso 0.493(18) 1 calc R . P A 2
H5AB H 1.195632 1.342894 0.409804 0.095 Uiso 0.493(18) 1 calc R . P A 2
C0 C 1.129(2) 1.112(5) 0.436(3) 0.085(9) Uani 0.493(18) 1 d D U P A 2
H0 H 1.166898 1.092275 0.473938 0.102 Uiso 0.493(18) 1 calc R . P A 2
F0 F 1.0830(16) 0.936(4) 0.4227(13) 0.106(7) Uani 0.493(18) 1 d D 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
Cd01 Cd01 3.3883(2) 8_755 ?
Cd01 Cd01 3.3882(2) 8_765 ?
Cd01 Cl02 2.644(2) . ?
Cd01 Cl02 2.665(3) 8_765 ?
Cd01 Cl03 2.636(3) . ?
Cd01 Cl03 2.640(3) 8_765 ?
Cd01 Cl04 2.665(3) . ?
Cd01 Cl04 2.643(3) 8_765 ?
N005 C007 1.478(13) . ?
N005 C7 1.500(13) . ?
N005 C9 1.432(18) . ?
N005 C11 1.509(18) . ?
N005 C9A 1.56(3) . ?
N005 C11A 1.36(3) . ?
N005 C5A 1.67(4) . ?
F006 C009 1.427(19) . ?
C009 C5 1.55(2) . ?
C009 C7 1.54(2) . ?
C5 C9 1.541(19) . ?
C11A C7A 1.535(19) . ?
C7A C0 1.63(5) . ?
C5A C0 1.41(5) . ?
C0 F0 1.431(19) . ?

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
Cd01 Cd01 Cd01 179.77(5) 8_765 8_755 ?
Cl02 Cd01 Cd01 50.08(5) 8_765 8_765 ?
Cl02 Cd01 Cd01 50.62(6) . 8_755 ?
Cl02 Cd01 Cd01 130.04(6) 8_765 8_755 ?
Cl02 Cd01 Cd01 129.26(6) . 8_765 ?
Cl02 Cd01 Cl02 97.63(10) . 8_765 ?
Cl02 Cd01 Cl04 83.17(8) . . ?
Cl02 Cd01 Cl04 178.91(9) 8_765 . ?
Cl03 Cd01 Cd01 130.14(6) . 8_765 ?
Cl03 Cd01 Cd01 129.78(6) 8_765 8_755 ?
Cl03 Cd01 Cd01 49.99(6) 8_765 8_765 ?
Cl03 Cd01 Cd01 50.09(5) . 8_755 ?
Cl03 Cd01 Cl02 95.56(8) 8_765 . ?
Cl03 Cd01 Cl02 83.71(8) 8_765 8_765 ?
Cl03 Cd01 Cl02 96.23(8) . 8_765 ?
Cl03 Cd01 Cl02 84.19(8) . . ?
Cl03 Cd01 Cl03 179.73(13) . 8_765 ?
Cl03 Cd01 Cl04 96.79(9) . 8_765 ?
Cl03 Cd01 Cl04 96.96(9) 8_765 . ?
Cl03 Cd01 Cl04 83.47(8) 8_765 8_765 ?
Cl03 Cd01 Cl04 83.10(8) . . ?
Cl04 Cd01 Cd01 50.63(6) 8_765 8_765 ?
Cl04 Cd01 Cd01 50.04(6) . 8_755 ?
Cl04 Cd01 Cd01 129.48(6) 8_765 8_755 ?
Cl04 Cd01 Cd01 129.85(6) . 8_765 ?
Cl04 Cd01 Cl02 178.65(9) 8_765 . ?
Cl04 Cd01 Cl02 83.22(8) 8_765 8_765 ?
Cl04 Cd01 Cl04 96.00(10) 8_765 . ?
Cd01 Cl02 Cd01 79.31(7) . 8_755 ?
Cd01 Cl03 Cd01 79.92(7) . 8_755 ?
Cd01 Cl04 Cd01 79.33(7) 8_755 . ?
C007 N005 C7 110.3(15) . . ?
C007 N005 C11 104.2(16) . . ?
C007 N005 C9A 106.8(15) . . ?
C007 N005 C5A 107.5(16) . . ?
C7 N005 C11 100.9(18) . . ?
C9 N005 C007 120.2(16) . . ?
C9 N005 C7 106.2(17) . . ?
C9 N005 C11 113.4(19) . . ?
C9A N005 C5A 98.4(18) . . ?
C11A N005 C007 124.9(17) . . ?
C11A N005 C9A 112.1(19) . . ?
C11A N005 C5A 103.7(19) . . ?
F006 C009 C5 90(2) . . ?
F006 C009 C7 123(3) . . ?
C7 C009 C5 99(2) . . ?
C9 C5 C009 111(3) . . ?
N005 C7 C009 104(2) . . ?
N005 C9 C5 99(2) . . ?
N005 C11A C7A 101(2) . . ?
C11A C7A C0 104(3) . . ?
C0 C5A N005 100(3) . . ?
C5A C0 C7A 106(3) . . ?
C5A C0 F0 128(4) . . ?
F0 C0 C7A 85(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.739(9)
2 0.261(9)

####################################################################### 
# 
# 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_ay_190819_6_293k
_database_code_depnum_ccdc_archive 'CCDC 2043515'
loop_
_audit_author_name
_audit_author_address
'hao cheng'
;NanChang University
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 Cl6, 2(C6 H13 F N)'
_chemical_formula_sum            'C12 H26 Cd2 Cl6 F2 N2'
_chemical_formula_weight         673.85
_chemical_absolute_configuration S
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 F1 Cl1 Cd1'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7593(3)
_cell_length_b                   16.9501(6)
_cell_length_c                   18.9218(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2167.89(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10172
_cell_measurement_temperature    292.99(10)
_cell_measurement_theta_max      30.9180
_cell_measurement_theta_min      2.1710
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12442
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.841
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  22.00   0.50    2.00    --    6.32 -19.00 -53.00   68
  2  ω    -69.00 -29.00   0.50    2.00    --    6.32 -19.00 -53.00   80
  3  ω    -17.00  27.00   0.50    2.00    --   -6.16 -99.00-120.00   88
  4  ω     -7.00  46.00   0.50    2.00    --   -6.16  19.00 114.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198092000
_diffrn_orient_matrix_UB_12      0.0050509000
_diffrn_orient_matrix_UB_13      -0.0364979000
_diffrn_orient_matrix_UB_21      -0.0144122000
_diffrn_orient_matrix_UB_22      0.0410014000
_diffrn_orient_matrix_UB_23      0.0055615000
_diffrn_orient_matrix_UB_31      0.1021032000
_diffrn_orient_matrix_UB_32      0.0067927000
_diffrn_orient_matrix_UB_33      -0.0062646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                4768
_reflns_number_total             5056
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_coef       0.00424(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0156
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00L(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00F(H00F,H00G), C00G(H00H,H00I), C00H(H00N,H00O), C00I(H00P,
 H00Q), C00N(H00V,H00W)
2.c Idealised Me refined as rotating group:
 C00E(H00C,H00D,H00E), C00K(H00K,H00L,H00M), C00M(H00S,H00T,H00U), C00O(H00X,
 H00Y,H)
;
_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
Cd01 Cd 1.35304(2) 0.49192(2) 0.38291(2) 0.02783(6) Uani 1 1 d . . . . .
Cd02 Cd 0.85243(2) 0.49061(2) 0.38282(2) 0.02938(6) Uani 1 1 d . . . . .
Cl03 Cl 1.10081(12) 0.44460(4) 0.28259(3) 0.03406(14) Uani 1 1 d . . . . .
Cl04 Cl 1.10450(11) 0.61013(4) 0.39644(4) 0.03315(14) Uani 1 1 d . . . . .
Cl05 Cl 1.10580(12) 0.41808(4) 0.46713(4) 0.03518(14) Uani 1 1 d . . . . .
Cl06 Cl 1.60256(12) 0.53486(4) 0.48378(3) 0.03575(14) Uani 1 1 d . . . . .
Cl07 Cl 1.59819(11) 0.37198(4) 0.36827(4) 0.03689(15) Uani 1 1 d . . . . .
Cl08 Cl 0.60544(12) 0.56510(4) 0.29737(4) 0.03561(14) Uani 1 1 d . . . . .
F009 F 0.1201(3) 0.29701(15) 0.10977(17) 0.0858(9) Uani 1 1 d . . . . .
N00A N -0.0873(4) 0.67356(14) 0.11566(13) 0.0391(5) Uani 1 1 d . . . . .
N00B N 0.5403(3) 0.36385(14) 0.13205(12) 0.0306(5) Uani 1 1 d . . . . .
F00C F 0.3386(4) 0.6574(3) 0.1686(2) 0.153(2) Uani 1 1 d . . . . .
C00D C 0.6021(6) 0.31066(18) 0.07267(16) 0.0429(7) Uani 1 1 d . . . . .
H00A H 0.716689 0.279643 0.086070 0.051 Uiso 1 1 calc R U . . .
H00B H 0.634570 0.341221 0.030909 0.051 Uiso 1 1 calc R U . . .
C00E C 0.4229(6) 0.43203(19) 0.1045(2) 0.0550(9) Uani 1 1 d . . . . .
H00C H 0.504067 0.463150 0.073620 0.082 Uiso 1 1 calc R U . . .
H00D H 0.378938 0.463973 0.143374 0.082 Uiso 1 1 calc R U . . .
H00E H 0.310207 0.412726 0.078923 0.082 Uiso 1 1 calc R U . . .
C00F C 0.4274(6) 0.2581(2) 0.0588(2) 0.0564(9) Uani 1 1 d . . . . .
H00F H 0.470557 0.204565 0.049490 0.068 Uiso 1 1 calc R U . . .
H00G H 0.353092 0.276953 0.018311 0.068 Uiso 1 1 calc R U . . .
C00G C 0.4147(6) 0.31078(19) 0.17669(17) 0.0426(7) Uani 1 1 d . . . . .
H00H H 0.325136 0.341328 0.205930 0.051 Uiso 1 1 calc R U . . .
H00I H 0.496305 0.278035 0.206990 0.051 Uiso 1 1 calc R U . . .
C00H C 0.0639(9) 0.7165(3) 0.2213(2) 0.0838(16) Uani 1 1 d . . . . .
H00N H 0.025826 0.714357 0.270676 0.101 Uiso 1 1 calc R U . . .
H00O H 0.155822 0.759838 0.214970 0.101 Uiso 1 1 calc R U . . .
C00I C -0.1121(8) 0.7282(3) 0.1766(2) 0.0756(13) Uani 1 1 d . . . . .
H00P H -0.119765 0.782456 0.160437 0.091 Uiso 1 1 calc R U . . .
H00Q H -0.231728 0.715792 0.202618 0.091 Uiso 1 1 calc R U . . .
C00J C 0.3015(5) 0.26100(19) 0.1247(2) 0.0499(9) Uani 1 1 d . . . . .
H00J H 0.280907 0.207772 0.143483 0.060 Uiso 1 1 calc R U . . .
C00K C 0.7133(6) 0.3951(2) 0.1716(2) 0.0594(10) Uani 1 1 d . . . . .
H00K H 0.790761 0.351964 0.189310 0.089 Uiso 1 1 calc R U . . .
H00L H 0.667973 0.426818 0.210381 0.089 Uiso 1 1 calc R U . . .
H00M H 0.792972 0.426768 0.140593 0.089 Uiso 1 1 calc R U . . .
C00L C 0.1598(6) 0.6396(3) 0.1995(2) 0.0722(14) Uani 1 1 d . . . . .
H00R H 0.178205 0.604894 0.240387 0.087 Uiso 1 1 calc R U . . .
C00M C 0.0299(7) 0.7103(3) 0.0588(2) 0.0695(12) Uani 1 1 d . . . . .
H00S H -0.039467 0.755480 0.040843 0.104 Uiso 1 1 calc R U . . .
H00T H 0.049608 0.672887 0.021411 0.104 Uiso 1 1 calc R U . . .
H00U H 0.155866 0.726533 0.077214 0.104 Uiso 1 1 calc R U . . .
C00N C 0.0197(6) 0.6047(2) 0.1487(2) 0.0647(11) Uani 1 1 d . . . . .
H00V H -0.072843 0.570086 0.172617 0.078 Uiso 1 1 calc R U . . .
H00W H 0.089670 0.574594 0.112954 0.078 Uiso 1 1 calc R U . . .
C00O C -0.2794(7) 0.6463(4) 0.0876(3) 0.106(2) Uani 1 1 d . . . . .
H00X H -0.351512 0.619723 0.124216 0.159 Uiso 1 1 calc R U . . .
H00Y H -0.257203 0.610654 0.048962 0.159 Uiso 1 1 calc R U . . .
H H -0.354309 0.690864 0.071282 0.159 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
Cd01 Cd02 3.3757(2) 1_655 ?
Cd01 Cd02 3.3838(3) . ?
Cd01 Cl03 2.6746(7) . ?
Cd01 Cl04 2.6273(7) . ?
Cd01 Cl05 2.6266(7) . ?
Cd01 Cl06 2.6491(7) . ?
Cd01 Cl07 2.6373(7) . ?
Cd01 Cl08 2.6588(8) 1_655 ?
Cd02 Cl03 2.6503(7) . ?
Cd02 Cl04 2.6596(7) . ?
Cd02 Cl05 2.6438(7) . ?
Cd02 Cl06 2.6579(8) 1_455 ?
Cd02 Cl07 2.6594(7) 1_455 ?
Cd02 Cl08 2.6450(7) . ?
F009 C00J 1.398(4) . ?
N00A C00I 1.488(4) . ?
N00A C00M 1.474(5) . ?
N00A C00N 1.508(5) . ?
N00A C00O 1.477(5) . ?
N00B C00D 1.500(4) . ?
N00B C00E 1.496(4) . ?
N00B C00G 1.498(4) . ?
N00B C00K 1.486(4) . ?
F00C C00L 1.377(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00F 1.502(5) . ?
C00E H00C 0.9600 . ?
C00E H00D 0.9600 . ?
C00E H00E 0.9600 . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00F C00J 1.509(5) . ?
C00G H00H 0.9700 . ?
C00G H00I 0.9700 . ?
C00G C00J 1.506(5) . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00H C00I 1.473(7) . ?
C00H C00L 1.513(7) . ?
C00I H00P 0.9700 . ?
C00I H00Q 0.9700 . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9600 . ?
C00K H00L 0.9600 . ?
C00K H00M 0.9600 . ?
C00L H00R 0.9800 . ?
C00L C00N 1.473(6) . ?
C00M H00S 0.9600 . ?
C00M H00T 0.9600 . ?
C00M H00U 0.9600 . ?
C00N H00V 0.9700 . ?
C00N H00W 0.9700 . ?
C00O H00X 0.9600 . ?
C00O H00Y 0.9600 . ?
C00O H 0.9600 . ?

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
Cd02 Cd01 Cd02 179.246(11) 1_655 . ?
Cl03 Cd01 Cd02 50.228(16) . . ?
Cl03 Cd01 Cd02 129.427(18) . 1_655 ?
Cl04 Cd01 Cd02 50.627(16) . . ?
Cl04 Cd01 Cd02 130.126(18) . 1_655 ?
Cl04 Cd01 Cl03 83.70(2) . . ?
Cl04 Cd01 Cl06 97.32(2) . . ?
Cl04 Cd01 Cl07 179.10(2) . . ?
Cl04 Cd01 Cl08 96.53(2) . 1_655 ?
Cl05 Cd01 Cd02 50.279(17) . . ?
Cl05 Cd01 Cd02 129.301(19) . 1_655 ?
Cl05 Cd01 Cl03 83.23(2) . . ?
Cl05 Cd01 Cl04 84.11(2) . . ?
Cl05 Cd01 Cl06 95.67(2) . . ?
Cl05 Cd01 Cl07 95.52(2) . . ?
Cl05 Cd01 Cl08 179.34(2) . 1_655 ?
Cl06 Cd01 Cd02 50.617(17) . 1_655 ?
Cl06 Cd01 Cd02 129.704(19) . . ?
Cl06 Cd01 Cl03 178.44(2) . . ?
Cl06 Cd01 Cl08 84.37(2) . 1_655 ?
Cl07 Cd01 Cd02 50.697(16) . 1_655 ?
Cl07 Cd01 Cd02 128.550(18) . . ?
Cl07 Cd01 Cl03 95.44(2) . . ?
Cl07 Cd01 Cl06 83.54(2) . . ?
Cl07 Cd01 Cl08 83.83(2) . 1_655 ?
Cl08 Cd01 Cd02 130.120(18) 1_655 . ?
Cl08 Cd01 Cd02 50.293(17) 1_655 1_655 ?
Cl08 Cd01 Cl03 96.71(2) 1_655 . ?
Cd01 Cd02 Cd01 179.246(11) 1_455 . ?
Cl03 Cd02 Cd01 129.476(19) . 1_455 ?
Cl03 Cd02 Cd01 50.863(17) . . ?
Cl03 Cd02 Cl04 83.55(2) . . ?
Cl03 Cd02 Cl06 179.28(2) . 1_455 ?
Cl03 Cd02 Cl07 96.48(2) . 1_455 ?
Cl04 Cd02 Cd01 129.460(17) . 1_455 ?
Cl04 Cd02 Cd01 49.787(15) . . ?
Cl05 Cd02 Cd01 49.833(16) . . ?
Cl05 Cd02 Cd01 130.580(18) . 1_455 ?
Cl05 Cd02 Cl03 83.38(2) . . ?
Cl05 Cd02 Cl04 83.15(2) . . ?
Cl05 Cd02 Cl06 96.27(2) . 1_455 ?
Cl05 Cd02 Cl07 97.44(2) . 1_455 ?
Cl05 Cd02 Cl08 178.73(3) . . ?
Cl06 Cd02 Cd01 50.384(16) 1_455 1_455 ?
Cl06 Cd02 Cd01 129.288(18) 1_455 . ?
Cl06 Cd02 Cl04 97.03(2) 1_455 . ?
Cl06 Cd02 Cl07 82.94(2) 1_455 1_455 ?
Cl07 Cd02 Cd01 130.632(17) 1_455 . ?
Cl07 Cd02 Cd01 50.120(15) 1_455 1_455 ?
Cl07 Cd02 Cl04 179.41(2) 1_455 . ?
Cl08 Cd02 Cd01 50.654(17) . 1_455 ?
Cl08 Cd02 Cd01 128.929(19) . . ?
Cl08 Cd02 Cl03 95.90(2) . . ?
Cl08 Cd02 Cl04 95.74(2) . . ?
Cl08 Cd02 Cl06 84.47(2) . 1_455 ?
Cl08 Cd02 Cl07 83.67(2) . 1_455 ?
Cd02 Cl03 Cd01 78.909(18) . . ?
Cd01 Cl04 Cd02 79.586(17) . . ?
Cd01 Cl05 Cd02 79.888(18) . . ?
Cd01 Cl06 Cd02 78.999(18) . 1_655 ?
Cd01 Cl07 Cd02 79.183(18) . 1_655 ?
Cd02 Cl08 Cd01 79.054(18) . 1_455 ?
C00I N00A C00N 102.4(3) . . ?
C00M N00A C00I 111.3(3) . . ?
C00M N00A C00N 111.8(3) . . ?
C00M N00A C00O 110.0(4) . . ?
C00O N00A C00I 112.0(4) . . ?
C00O N00A C00N 109.2(3) . . ?
C00E N00B C00D 110.6(3) . . ?
C00E N00B C00G 111.1(2) . . ?
C00G N00B C00D 102.7(2) . . ?
C00K N00B C00D 111.9(3) . . ?
C00K N00B C00E 108.5(3) . . ?
C00K N00B C00G 112.1(3) . . ?
N00B C00D H00A 110.6 . . ?
N00B C00D H00B 110.6 . . ?
N00B C00D C00F 105.6(3) . . ?
H00A C00D H00B 108.8 . . ?
C00F C00D H00A 110.6 . . ?
C00F C00D H00B 110.6 . . ?
N00B C00E H00C 109.5 . . ?
N00B C00E H00D 109.5 . . ?
N00B C00E H00E 109.5 . . ?
H00C C00E H00D 109.5 . . ?
H00C C00E H00E 109.5 . . ?
H00D C00E H00E 109.5 . . ?
C00D C00F H00F 110.5 . . ?
C00D C00F H00G 110.5 . . ?
C00D C00F C00J 106.3(3) . . ?
H00F C00F H00G 108.7 . . ?
C00J C00F H00F 110.5 . . ?
C00J C00F H00G 110.5 . . ?
N00B C00G H00H 110.8 . . ?
N00B C00G H00I 110.8 . . ?
N00B C00G C00J 104.8(2) . . ?
H00H C00G H00I 108.9 . . ?
C00J C00G H00H 110.8 . . ?
C00J C00G H00I 110.8 . . ?
H00N C00H H00O 108.5 . . ?
C00I C00H H00N 110.1 . . ?
C00I C00H H00O 110.1 . . ?
C00I C00H C00L 107.8(4) . . ?
C00L C00H H00N 110.1 . . ?
C00L C00H H00O 110.1 . . ?
N00A C00I H00P 110.6 . . ?
N00A C00I H00Q 110.6 . . ?
C00H C00I N00A 105.6(4) . . ?
C00H C00I H00P 110.6 . . ?
C00H C00I H00Q 110.6 . . ?
H00P C00I H00Q 108.7 . . ?
F009 C00J C00F 110.0(3) . . ?
F009 C00J C00G 109.4(3) . . ?
F009 C00J H00J 110.5 . . ?
C00F C00J H00J 110.5 . . ?
C00G C00J C00F 105.7(3) . . ?
C00G C00J H00J 110.5 . . ?
N00B C00K H00K 109.5 . . ?
N00B C00K H00L 109.5 . . ?
N00B C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
F00C C00L C00H 107.6(5) . . ?
F00C C00L H00R 110.9 . . ?
F00C C00L C00N 112.0(4) . . ?
C00H C00L H00R 110.9 . . ?
C00N C00L C00H 104.4(3) . . ?
C00N C00L H00R 110.9 . . ?
N00A C00M H00S 109.5 . . ?
N00A C00M H00T 109.5 . . ?
N00A C00M H00U 109.5 . . ?
H00S C00M H00T 109.5 . . ?
H00S C00M H00U 109.5 . . ?
H00T C00M H00U 109.5 . . ?
N00A C00N H00V 110.6 . . ?
N00A C00N H00W 110.6 . . ?
C00L C00N N00A 105.5(3) . . ?
C00L C00N H00V 110.6 . . ?
C00L C00N H00W 110.6 . . ?
H00V C00N H00W 108.8 . . ?
N00A C00O H00X 109.5 . . ?
N00A C00O H00Y 109.5 . . ?
N00A C00O H 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
H00X C00O H 109.5 . . ?
H00Y C00O H 109.5 . . ?

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
N00B C00D C00F C00J -19.9(4) . . . . ?
N00B C00G C00J F009 -92.3(3) . . . . ?
N00B C00G C00J C00F 26.2(4) . . . . ?
F00C C00L C00N N00A -88.4(4) . . . . ?
C00D N00B C00G C00J -38.2(3) . . . . ?
C00D C00F C00J F009 114.2(3) . . . . ?
C00D C00F C00J C00G -3.8(4) . . . . ?
C00E N00B C00D C00F -82.7(3) . . . . ?
C00E N00B C00G C00J 80.0(3) . . . . ?
C00G N00B C00D C00F 35.8(3) . . . . ?
C00H C00L C00N N00A 27.8(4) . . . . ?
C00I N00A C00N C00L -38.1(4) . . . . ?
C00I C00H C00L F00C 112.2(5) . . . . ?
C00I C00H C00L C00N -7.0(5) . . . . ?
C00K N00B C00D C00F 156.2(3) . . . . ?
C00K N00B C00G C00J -158.4(3) . . . . ?
C00L C00H C00I N00A -16.7(5) . . . . ?
C00M N00A C00I C00H -86.5(4) . . . . ?
C00M N00A C00N C00L 81.1(4) . . . . ?
C00N N00A C00I C00H 33.1(5) . . . . ?
C00O N00A C00I C00H 150.0(4) . . . . ?
C00O N00A C00N C00L -156.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.818
####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2043516'
loop_
_audit_author_name
_audit_author_address
'hao cheng'
;NanChang University
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.004(C5.981 H13.961 N), Cd Cl3'
_chemical_formula_sum            'C6 H14 Cd Cl3 N'
_chemical_formula_weight         318.93
_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'
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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.4120(4)
_cell_length_b                   16.6860(7)
_cell_length_c                   6.8357(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.382(4)
_cell_angle_gamma                90
_cell_volume                     1070.40(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6250
_cell_measurement_theta_min      2.1760
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2130
_reflns_number_total             2744
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.1935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C3 = C6-C1
 1.54 with sigma of 0.01
 N5-C3 = N5-C4 = N5-C2 = N5-C1
 1.48 with sigma of 0.01
 C7-C6
 1.54 with sigma of 0.01
 C6A-C1A = C6A-C2A = C4A-C2A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6A) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(N5A)=1-FVAR(1)
 Sof(N5)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C6A(0.5)
 H6AA(0.5) H6AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C6A(H6AA,H6AB), C1A(H1AA,
 H1AB), C4A(H4AA,H4AB), C2A(H2AA,H2AB)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C7A(H7AA,H7AB,H7AC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N5 N 0.2243(6) 0.5979(4) 0.8453(8) 0.0399(15) Uani 0.505(6) 1 d D U P A 1
Cd1 Cd 0.26661(3) 0.25013(2) 0.41272(4) 0.03720(11) Uani 1 1 d . . . . .
Cl2 Cl 0.08205(10) 0.18561(6) 0.14259(13) 0.0485(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25913(11) 0.12826(6) 0.66140(12) 0.0481(2) Uani 1 1 d . . . . .
Cl3 Cl 0.45798(10) 0.19038(6) 0.18396(13) 0.0483(2) Uani 1 1 d . . . . .
C1 C 0.1377(17) 0.5452(9) 0.7076(19) 0.086(5) Uani 0.505(6) 1 d D U P A 1
H1A H 0.050973 0.572342 0.658755 0.104 Uiso 0.505(6) 1 calc R U P A 1
H1B H 0.112111 0.496336 0.773150 0.104 Uiso 0.505(6) 1 calc R U P A 1
C2 C 0.171(2) 0.6110(15) 1.038(2) 0.140(9) Uani 0.505(6) 1 d D . P A 1
H2A H 0.097319 0.572757 1.058042 0.211 Uiso 0.505(6) 1 calc R U P A 1
H2B H 0.133126 0.664237 1.044074 0.211 Uiso 0.505(6) 1 calc R U P A 1
H2C H 0.247543 0.604478 1.137613 0.211 Uiso 0.505(6) 1 calc R U P A 1
C3 C 0.3656(11) 0.5597(9) 0.8737(19) 0.080(4) Uani 0.505(6) 1 d D U P A 1
H3A H 0.366654 0.515314 0.965527 0.095 Uiso 0.505(6) 1 calc R U P A 1
H3B H 0.440091 0.597643 0.914645 0.095 Uiso 0.505(6) 1 calc R U P A 1
C4 C 0.223(2) 0.6811(8) 0.774(3) 0.118(8) Uani 0.505(6) 1 d D U P A 1
H4A H 0.255442 0.682606 0.644515 0.176 Uiso 0.505(6) 1 calc R U P A 1
H4B H 0.284419 0.713288 0.860644 0.176 Uiso 0.505(6) 1 calc R U P A 1
H4C H 0.127462 0.701857 0.770752 0.176 Uiso 0.505(6) 1 calc R U P A 1
C6 C 0.230(2) 0.526(3) 0.537(3) 0.155(14) Uani 0.5 1 d D U P A 1
H6A H 0.220929 0.565720 0.433826 0.186 Uiso 0.5 1 calc R U P A 1
H6B H 0.211939 0.472884 0.483432 0.186 Uiso 0.5 1 calc R U P A 1
C7 C 0.375(2) 0.5312(14) 0.659(2) 0.128(6) Uani 0.5 1 d D U P A 1
H7A H 0.436219 0.567838 0.593884 0.153 Uiso 0.5 1 calc R U P A 1
H7B H 0.419767 0.478810 0.660739 0.153 Uiso 0.5 1 calc R U P A 1
C7A C 0.247(3) 0.534(2) 0.525(4) 0.175(18) Uani 0.495(6) 1 d . . P A 2
H7AA H 0.265956 0.574696 0.429852 0.263 Uiso 0.495(6) 1 calc R U P A 2
H7AB H 0.153070 0.513248 0.495940 0.263 Uiso 0.495(6) 1 calc R U P A 2
H7AC H 0.315705 0.491961 0.519608 0.263 Uiso 0.495(6) 1 calc R U P A 2
C6A C 0.134(3) 0.5911(12) 0.985(2) 0.128(8) Uani 0.5 1 d D U P A 2
H6AA H 0.184474 0.562226 1.091851 0.153 Uiso 0.5 1 calc R U P A 2
H6AB H 0.040174 0.605872 1.023589 0.153 Uiso 0.5 1 calc R U P A 2
C3A C 0.3872(14) 0.5294(10) 0.781(3) 0.096(5) Uani 0.495(6) 1 d . . P A 2
H3AA H 0.382400 0.472893 0.755107 0.145 Uiso 0.495(6) 1 calc R U P A 2
H3AB H 0.400156 0.538312 0.919764 0.145 Uiso 0.495(6) 1 calc R U P A 2
H3AC H 0.465869 0.552127 0.718545 0.145 Uiso 0.495(6) 1 calc R U P A 2
C1A C 0.1222(12) 0.5409(7) 0.797(2) 0.076(3) Uani 0.495(6) 1 d D . P A 2
H1AA H 0.122910 0.483974 0.825291 0.091 Uiso 0.495(6) 1 calc R U P A 2
H1AB H 0.037183 0.554143 0.713953 0.091 Uiso 0.495(6) 1 calc R U P A 2
N5A N 0.2568(7) 0.5668(4) 0.7043(12) 0.0520(19) Uani 0.495(6) 1 d . . P A 2
C4A C 0.2558(18) 0.6588(9) 0.713(2) 0.096(5) Uani 0.5 1 d D . P A 2
H4AA H 0.183408 0.682109 0.621313 0.115 Uiso 0.5 1 calc R U P A 2
H4AB H 0.348165 0.681836 0.692332 0.115 Uiso 0.5 1 calc R U P A 2
C2A C 0.218(2) 0.6658(11) 0.928(2) 0.131(6) Uani 0.5 1 d D U P A 2
H2AA H 0.161263 0.713513 0.943262 0.157 Uiso 0.5 1 calc R U P A 2
H2AB H 0.304680 0.670440 1.013160 0.157 Uiso 0.5 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
N5 C1 1.486(9) . ?
N5 C2 1.460(8) . ?
N5 C3 1.474(8) . ?
N5 C4 1.471(9) . ?
Cd1 Cd1 3.41785(10) 4_566 ?
Cd1 Cd1 3.41786(10) 4_565 ?
Cd1 Cl2 2.6639(9) . ?
Cd1 Cl2 2.6558(9) 4_566 ?
Cd1 Cl1 2.6549(9) . ?
Cd1 Cl1 2.6563(9) 4_565 ?
Cd1 Cl3 2.6752(9) 4_566 ?
Cd1 Cl3 2.6672(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C6 1.540(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.552(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.542(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A N5A 1.338(17) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C1A 1.532(9) . ?
C6A C2A 1.543(10) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3A N5A 1.439(12) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A N5A 1.521(12) . ?
N5A C4A 1.536(17) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C2A 1.541(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?

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
C2 N5 C1 116.7(11) . . ?
C2 N5 C3 108.3(12) . . ?
C2 N5 C4 99.3(13) . . ?
C3 N5 C1 105.9(10) . . ?
C4 N5 C1 111.0(12) . . ?
C4 N5 C3 116.0(11) . . ?
Cd1 Cd1 Cd1 179.853(16) 4_566 4_565 ?
Cl2 Cd1 Cd1 49.918(19) . 4_565 ?
Cl2 Cd1 Cd1 50.126(19) 4_566 4_566 ?
Cl2 Cd1 Cd1 130.00(2) . 4_566 ?
Cl2 Cd1 Cd1 129.95(2) 4_566 4_565 ?
Cl2 Cd1 Cl2 98.74(4) 4_566 . ?
Cl2 Cd1 Cl1 95.05(3) 4_566 4_565 ?
Cl2 Cd1 Cl3 82.89(3) . . ?
Cl2 Cd1 Cl3 177.89(3) 4_566 . ?
Cl2 Cd1 Cl3 82.90(3) 4_566 4_566 ?
Cl2 Cd1 Cl3 177.75(3) . 4_566 ?
Cl1 Cd1 Cd1 129.89(2) . 4_565 ?
Cl1 Cd1 Cd1 49.93(2) 4_565 4_565 ?
Cl1 Cd1 Cd1 130.22(2) 4_565 4_566 ?
Cl1 Cd1 Cd1 49.96(2) . 4_566 ?
Cl1 Cd1 Cl2 82.92(3) 4_565 . ?
Cl1 Cd1 Cl2 94.96(3) . . ?
Cl1 Cd1 Cl2 83.10(3) . 4_566 ?
Cl1 Cd1 Cl1 176.97(5) . 4_565 ?
Cl1 Cd1 Cl3 98.51(3) 4_565 4_566 ?
Cl1 Cd1 Cl3 83.67(3) . 4_566 ?
Cl1 Cd1 Cl3 83.80(3) 4_565 . ?
Cl1 Cd1 Cl3 98.11(3) . . ?
Cl3 Cd1 Cd1 129.95(2) 4_566 4_565 ?
Cl3 Cd1 Cd1 129.60(2) . 4_566 ?
Cl3 Cd1 Cd1 50.33(2) . 4_565 ?
Cl3 Cd1 Cd1 50.12(2) 4_566 4_566 ?
Cl3 Cd1 Cl3 95.51(4) . 4_566 ?
Cd1 Cl2 Cd1 79.96(2) 4_565 . ?
Cd1 Cl1 Cd1 80.11(3) . 4_566 ?
Cd1 Cl3 Cd1 79.55(3) . 4_565 ?
N5 C1 H1A 110.4 . . ?
N5 C1 H1B 110.4 . . ?
N5 C1 C6 106.7(15) . . ?
H1A C1 H1B 108.6 . . ?
C6 C1 H1A 110.4 . . ?
C6 C1 H1B 110.4 . . ?
N5 C2 H2A 109.5 . . ?
N5 C2 H2B 109.5 . . ?
N5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C3 H3A 112.3 . . ?
N5 C3 H3B 112.3 . . ?
N5 C3 C7 97.1(10) . . ?
H3A C3 H3B 109.9 . . ?
C7 C3 H3A 112.3 . . ?
C7 C3 H3B 112.3 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C6 H6A 112.5 . . ?
C1 C6 H6B 112.5 . . ?
C1 C6 C7 96.3(15) . . ?
H6A C6 H6B 110.0 . . ?
C7 C6 H6A 112.5 . . ?
C7 C6 H6B 112.5 . . ?
C3 C7 H7A 108.6 . . ?
C3 C7 H7B 108.6 . . ?
C6 C7 C3 114.5(15) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N5A C7A H7AA 109.5 . . ?
N5A C7A H7AB 109.5 . . ?
N5A C7A H7AC 109.5 . . ?
H6AA C6A H6AB 109.0 . . ?
C1A C6A H6AA 111.1 . . ?
C1A C6A H6AB 111.1 . . ?
C1A C6A C2A 103.4(13) . . ?
C2A C6A H6AA 111.1 . . ?
C2A C6A H6AB 111.1 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N5A C3A H3AA 109.5 . . ?
N5A C3A H3AB 109.5 . . ?
N5A C3A H3AC 109.5 . . ?
C6A C1A H1AA 111.6 . . ?
C6A C1A H1AB 111.6 . . ?
H1AA C1A H1AB 109.4 . . ?
N5A C1A C6A 100.7(11) . . ?
N5A C1A H1AA 111.6 . . ?
N5A C1A H1AB 111.6 . . ?
C7A N5A C3A 98.8(18) . . ?
C7A N5A C1A 105.5(17) . . ?
C7A N5A C4A 116(2) . . ?
C3A N5A C1A 116.1(10) . . ?
C3A N5A C4A 115.3(10) . . ?
C1A N5A C4A 105.1(9) . . ?
N5A C4A H4AA 112.5 . . ?
N5A C4A H4AB 112.5 . . ?
N5A C4A C2A 96.5(10) . . ?
H4AA C4A H4AB 110.0 . . ?
C2A C4A H4AA 112.5 . . ?
C2A C4A H4AB 112.5 . . ?
C6A C2A H2AA 109.7 . . ?
C6A C2A H2AB 109.7 . . ?
C4A C2A C6A 110.0(12) . . ?
C4A C2A H2AA 109.7 . . ?
C4A C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?

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
N5 C1 C6 C7 30(3) . . . . ?
N5 C3 C7 C6 -20(3) . . . . ?
C1 N5 C3 C7 38.6(13) . . . . ?
C1 C6 C7 C3 -6(3) . . . . ?
C2 N5 C1 C6 -168(2) . . . . ?
C2 N5 C3 C7 164.5(14) . . . . ?
C3 N5 C1 C6 -47(2) . . . . ?
C4 N5 C1 C6 79(2) . . . . ?
C4 N5 C3 C7 -84.9(15) . . . . ?
C7A N5A C4A C2A 162.2(16) . . . . ?
C6A C1A N5A C7A -172(2) . . . . ?
C6A C1A N5A C3A 80.0(16) . . . . ?
C6A C1A N5A C4A -48.7(15) . . . . ?
C3A N5A C4A C2A -83.0(15) . . . . ?
C1A C6A C2A C4A -1(2) . . . . ?
C1A N5A C4A C2A 46.2(13) . . . . ?
N5A C4A C2A C6A -27.1(19) . . . . ?
C2A C6A C1A N5A 28.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
