# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1_ltp
_database_code_depnum_ccdc_archive 'CCDC 2092698'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl4, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Cd Cl4 N2'
_chemical_formula_weight         526.62
_chemical_absolute_configuration ad.
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.8807(16)
_cell_length_b                   5.4904(2)
_cell_length_c                   5.4314(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0760(10)
_cell_angle_gamma                90
_cell_volume                     1067.28(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction,2019)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7237
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         3.851
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                2348
_reflns_number_total             2353
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0137
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C6(H6), C9(H9), C5(H5)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_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
Cd1 Cd 0.500000 0.73598(2) 1.000000 0.02328(7) Uani 1 2 d S T P . .
Cl2 Cl 0.43159(2) 0.66496(14) 0.96641(12) 0.04297(19) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.7561(4) 0.500000 0.0403(2) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 1.2080(3) 1.000000 0.0540(3) Uani 1 2 d S T P . .
N1 N 0.43912(5) 0.2693(8) 0.4752(4) 0.0442(7) Uani 1 1 d . . . . .
H1A H 0.442994 0.348390 0.336236 0.053 Uiso 1 1 calc R U . . .
H1B H 0.458403 0.171509 0.514706 0.053 Uiso 1 1 calc R U . . .
H1C H 0.436752 0.376274 0.596203 0.053 Uiso 1 1 calc R U . . .
C2 C 0.37084(7) 0.2722(6) 0.3372(4) 0.0353(7) Uani 1 1 d . . . . .
H2 H 0.377458 0.347967 0.182882 0.042 Uiso 1 1 calc R U . . .
C4 C 0.33777(7) 0.1039(4) 0.2775(4) 0.0302(5) Uani 1 1 d . . . . .
C7 C 0.27770(8) -0.2099(5) 0.1614(5) 0.0451(7) Uani 1 1 d . . . . .
H7 H 0.257650 -0.313615 0.122570 0.054 Uiso 1 1 calc R U . . .
C1 C 0.40421(7) 0.1212(5) 0.4388(5) 0.0353(5) Uani 1 1 d . . . . .
H1D H 0.398573 0.050333 0.595499 0.042 Uiso 1 1 calc R U . . .
H1E H 0.408315 -0.011067 0.325523 0.042 Uiso 1 1 calc R U . . .
C8 C 0.27808(8) -0.0645(6) 0.3650(6) 0.0460(6) Uani 1 1 d . . . . .
H8 H 0.258246 -0.070666 0.466213 0.055 Uiso 1 1 calc R U . . .
C6 C 0.30749(9) -0.2014(5) 0.0133(5) 0.0509(8) Uani 1 1 d . . . . .
H6 H 0.307517 -0.300221 -0.125794 0.061 Uiso 1 1 calc R U . . .
C9 C 0.30775(8) 0.0929(5) 0.4232(5) 0.0388(6) Uani 1 1 d . . . . .
H9 H 0.307400 0.192028 0.561862 0.047 Uiso 1 1 calc R U . . .
C3 C 0.36220(9) 0.4748(6) 0.5159(7) 0.0537(8) Uani 1 1 d . . . . .
H3A H 0.338750 0.548926 0.463081 0.081 Uiso 1 1 calc R U . . .
H3B H 0.381634 0.595179 0.518864 0.081 Uiso 1 1 calc R U . . .
H3C H 0.360774 0.408042 0.678274 0.081 Uiso 1 1 calc R U . . .
C5 C 0.33715(8) -0.0468(6) 0.0711(5) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.357064 -0.043204 -0.029523 0.053 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 Cl2 2.4791(6) . ?
Cd1 Cl2 2.4792(6) 2_657 ?
Cd1 Cl1 2.71795(13) . ?
Cd1 Cl1 2.71795(14) 1_556 ?
Cd1 Cl3 2.8990(14) 1_545 ?
Cd1 Cl3 2.5914(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.495(3) . ?
C2 H2 0.9800 . ?
C2 C4 1.521(3) . ?
C2 C1 1.527(4) . ?
C2 C3 1.522(4) . ?
C4 C9 1.383(4) . ?
C4 C5 1.392(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(4) . ?
C7 C6 1.384(4) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(4) . ?
C9 H9 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5 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
Cl2 Cd1 Cl2 161.90(3) . 2_657 ?
Cl2 Cd1 Cl1 90.551(16) 2_657 . ?
Cl2 Cd1 Cl1 90.182(17) 2_657 1_556 ?
Cl2 Cd1 Cl1 90.182(17) . . ?
Cl2 Cd1 Cl1 90.551(16) . 1_556 ?
Cl2 Cd1 Cl3 99.050(17) . . ?
Cl2 Cd1 Cl3 80.950(17) . 1_545 ?
Cl2 Cd1 Cl3 80.951(17) 2_657 1_545 ?
Cl2 Cd1 Cl3 99.049(17) 2_657 . ?
Cl1 Cd1 Cl1 175.34(9) . 1_556 ?
Cl1 Cd1 Cl3 92.33(4) . 1_545 ?
Cl1 Cd1 Cl3 92.33(4) 1_556 1_545 ?
Cl3 Cd1 Cl1 87.67(4) . . ?
Cl3 Cd1 Cl1 87.67(4) . 1_556 ?
Cl3 Cd1 Cl3 180.0 . 1_545 ?
Cd1 Cl1 Cd1 175.34(8) . 1_554 ?
Cd1 Cl3 Cd1 180.0 . 1_565 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C1 109.1(2) . . ?
C4 C2 C3 112.9(2) . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C3 C2 C1 110.9(2) . . ?
C9 C4 C2 122.2(2) . . ?
C9 C4 C5 117.8(2) . . ?
C5 C4 C2 120.0(2) . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.3(2) . . ?
C6 C7 H7 120.4 . . ?
N1 C1 C2 112.4(2) . . ?
N1 C1 H1D 109.1 . . ?
N1 C1 H1E 109.1 . . ?
C2 C1 H1D 109.1 . . ?
C2 C1 H1E 109.1 . . ?
H1D C1 H1E 107.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C4 C9 C8 120.8(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?

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
C2 C4 C9 C8 -179.4(3) . . . . ?
C2 C4 C5 C6 179.9(3) . . . . ?
C4 C2 C1 N1 173.4(2) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C7 C6 C5 C4 -0.3(5) . . . . ?
C1 C2 C4 C9 105.8(3) . . . . ?
C1 C2 C4 C5 -73.8(3) . . . . ?
C8 C7 C6 C5 -0.2(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C3 C2 C4 C9 -17.9(4) . . . . ?
C3 C2 C4 C5 162.5(3) . . . . ?
C3 C2 C1 N1 -61.6(3) . . . . ?
C5 C4 C9 C8 0.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_LTP
_database_code_depnum_ccdc_archive 'CCDC 2160512'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H14 N), Cd Cl4'
_chemical_formula_sum            'C18 H28 Cd Cl4 N2'
_chemical_formula_weight         526.62
_chemical_absolute_configuration ad.
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.9424(11)
_cell_length_b                   5.5098(2)
_cell_length_c                   5.4475(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.000(3)
_cell_angle_gamma                90
_cell_volume                     1076.17(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7921
_cell_measurement_temperature    298.98(12)
_cell_measurement_theta_max      30.5130
_cell_measurement_theta_min      2.2600
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -12.00   0.50    0.05    --   -8.69 -48.00-107.00  140
  2  ω    -15.00  61.00   0.50    0.05    --   -8.69  48.00  40.00  152
  3  ω    -18.00  25.00   0.50    0.05    --    8.30 -99.00-120.00   86
  4  ω    -56.00 -13.00   0.50    0.05    --    8.30 -37.00 150.00   86
  5  ω    -64.00  31.00   0.50    0.05    --    8.30 -77.00 -30.00  190
  6  ω     -8.00  40.00   0.50    0.05    --    8.30 -99.00-180.00   96
  7  ω    -83.00  -6.00   0.50    0.05    --   -8.69 -37.00 150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752844000
_diffrn_orient_matrix_UB_12      0.0636653000
_diffrn_orient_matrix_UB_13      -0.0120290000
_diffrn_orient_matrix_UB_21      0.1065689000
_diffrn_orient_matrix_UB_22      -0.0422321000
_diffrn_orient_matrix_UB_23      0.0105101000
_diffrn_orient_matrix_UB_31      0.0028198000
_diffrn_orient_matrix_UB_32      -0.1036172000
_diffrn_orient_matrix_UB_33      -0.0116746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2566
_reflns_number_total             2580
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.052
_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)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(3)
 0.02(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00B(H00G)
3.b Secondary CH2 refined with riding coordinates:
 C00J(H00J,H00K)
3.c Aromatic/amide H refined with riding coordinates:
 C00D(H00H), C00E(H00I), C00K(H00L), C00N(H00N), C00P(H00P)
3.d Idealised Me refined as rotating group:
 N006(H00A,H00B,H00C), C009(H00D,H00E,H00F)
;
_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
N006 N 1.06080(9) -0.7029(11) 0.5247(6) 0.0518(11) Uani 1 1 d . . . . .
H00A H 1.063945 -0.818884 0.414371 0.062 Uiso 1 1 calc R U . . .
H00B H 1.041928 -0.607633 0.471512 0.062 Uiso 1 1 calc R U . . .
H00C H 1.055786 -0.770099 0.667250 0.062 Uiso 1 1 calc R U . . .
C007 C 1.16208(11) -0.5371(6) 0.7222(6) 0.0373(7) Uani 1 1 d . . . . .
C009 C 1.13729(14) -0.9080(8) 0.4853(11) 0.0642(14) Uani 1 1 d . . . . .
H00D H 1.139768 -0.841575 0.324323 0.096 Uiso 1 1 calc R U . . .
H00E H 1.117246 -1.023542 0.478173 0.096 Uiso 1 1 calc R U . . .
H00F H 1.160099 -0.987186 0.541573 0.096 Uiso 1 1 calc R U . . .
C00B C 1.12900(11) -0.7057(8) 0.6615(7) 0.0435(10) Uani 1 1 d . . . . .
H00G H 1.122222 -0.780254 0.815553 0.052 Uiso 1 1 calc R U . . .
C00D C 1.22179(12) -0.3706(9) 0.6350(9) 0.0534(10) Uani 1 1 d . . . . .
H00H H 1.241559 -0.364716 0.533720 0.064 Uiso 1 1 calc R U . . .
C00E C 1.16291(13) -0.3882(10) 0.9286(7) 0.0530(10) Uani 1 1 d . . . . .
H00I H 1.143140 -0.392778 1.029867 0.064 Uiso 1 1 calc R U . . .
C00J C 1.09594(11) -0.5538(7) 0.5603(8) 0.0421(8) Uani 1 1 d . . . . .
H00J H 1.091920 -0.421696 0.673111 0.050 Uiso 1 1 calc R U . . .
H00K H 1.101627 -0.483774 0.403891 0.050 Uiso 1 1 calc R U . . .
C00K C 1.19223(12) -0.5270(7) 0.5784(8) 0.0456(9) Uani 1 1 d . . . . .
H00L H 1.192697 -0.626975 0.441170 0.055 Uiso 1 1 calc R U . . .
C00N C 1.19254(14) -0.2332(8) 0.9864(8) 0.0606(13) Uani 1 1 d . . . . .
H00N H 1.192431 -0.134902 1.125103 0.073 Uiso 1 1 calc R U . . .
C00P C 1.22219(12) -0.2239(7) 0.8395(8) 0.0543(12) Uani 1 1 d . . . . .
H00P H 1.242156 -0.120129 0.877917 0.065 Uiso 1 1 calc R U . . .
Cd01 Cd 1.000000 -0.16892(2) 0.000000 0.02998(10) Uani 1 2 d S T P . .
Cl02 Cl 0.93166(3) -0.0977(2) -0.03330(18) 0.0508(3) Uani 1 1 d . . . . .
Cl03 Cl 1.000000 -0.1861(5) 0.500000 0.0438(3) Uani 1 2 d S T P . .
Cl04 Cl 1.000000 -0.6405(4) 0.000000 0.0640(5) Uani 1 2 d S T 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
N006 H00A 0.8900 . ?
N006 H00B 0.8900 . ?
N006 H00C 0.8900 . ?
N006 C00J 1.508(5) . ?
C007 C00B 1.527(5) . ?
C007 C00E 1.390(6) . ?
C007 C00K 1.382(6) . ?
C009 H00D 0.9600 . ?
C009 H00E 0.9600 . ?
C009 H00F 0.9600 . ?
C009 C00B 1.514(7) . ?
C00B H00G 0.9800 . ?
C00B C00J 1.525(6) . ?
C00D H00H 0.9300 . ?
C00D C00K 1.386(6) . ?
C00D C00P 1.375(6) . ?
C00E H00I 0.9300 . ?
C00E C00N 1.384(6) . ?
C00J H00J 0.9700 . ?
C00J H00K 0.9700 . ?
C00K H00L 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.378(6) . ?
C00P H00P 0.9300 . ?
Cd01 Cl02 2.4815(9) 2_755 ?
Cd01 Cl02 2.4817(9) . ?
Cd01 Cl03 2.72539(14) . ?
Cd01 Cl03 2.72539(14) 1_554 ?
Cd01 Cl04 2.598(2) . ?
Cd01 Cl04 2.911(2) 1_565 ?

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
H00A N006 H00B 109.5 . . ?
H00A N006 H00C 109.5 . . ?
H00B N006 H00C 109.5 . . ?
C00J N006 H00A 109.5 . . ?
C00J N006 H00B 109.5 . . ?
C00J N006 H00C 109.5 . . ?
C00E C007 C00B 120.4(3) . . ?
C00K C007 C00B 122.1(3) . . ?
C00K C007 C00E 117.5(4) . . ?
H00D C009 H00E 109.5 . . ?
H00D C009 H00F 109.5 . . ?
H00E C009 H00F 109.5 . . ?
C00B C009 H00D 109.5 . . ?
C00B C009 H00E 109.5 . . ?
C00B C009 H00F 109.5 . . ?
C007 C00B H00G 107.8 . . ?
C009 C00B C007 113.6(3) . . ?
C009 C00B H00G 107.8 . . ?
C009 C00B C00J 110.9(3) . . ?
C00J C00B C007 108.6(3) . . ?
C00J C00B H00G 107.8 . . ?
C00K C00D H00H 119.7 . . ?
C00P C00D H00H 119.7 . . ?
C00P C00D C00K 120.7(4) . . ?
C007 C00E H00I 119.3 . . ?
C00N C00E C007 121.4(4) . . ?
C00N C00E H00I 119.3 . . ?
N006 C00J C00B 111.8(3) . . ?
N006 C00J H00J 109.2 . . ?
N006 C00J H00K 109.2 . . ?
C00B C00J H00J 109.2 . . ?
C00B C00J H00K 109.2 . . ?
H00J C00J H00K 107.9 . . ?
C007 C00K C00D 121.2(4) . . ?
C007 C00K H00L 119.4 . . ?
C00D C00K H00L 119.4 . . ?
C00E C00N H00N 119.8 . . ?
C00P C00N C00E 120.3(4) . . ?
C00P C00N H00N 119.8 . . ?
C00D C00P C00N 118.9(4) . . ?
C00D C00P H00P 120.5 . . ?
C00N C00P H00P 120.5 . . ?
Cl02 Cd01 Cl02 161.80(5) 2_755 . ?
Cl02 Cd01 Cl03 90.55(2) . . ?
Cl02 Cd01 Cl03 90.08(3) 2_755 . ?
Cl02 Cd01 Cl03 90.55(2) 2_755 1_554 ?
Cl02 Cd01 Cl03 90.08(3) . 1_554 ?
Cl02 Cd01 Cl04 80.90(3) . 1_565 ?
Cl02 Cd01 Cl04 99.10(3) 2_755 . ?
Cl02 Cd01 Cl04 80.90(3) 2_755 1_565 ?
Cl02 Cd01 Cl04 99.10(3) . . ?
Cl03 Cd01 Cl03 176.02(12) 1_554 . ?
Cl03 Cd01 Cl04 91.99(6) . 1_565 ?
Cl03 Cd01 Cl04 91.99(6) 1_554 1_565 ?
Cl04 Cd01 Cl03 88.01(6) . 1_554 ?
Cl04 Cd01 Cl03 88.01(6) . . ?
Cl04 Cd01 Cl04 180.0 . 1_565 ?
Cd01 Cl03 Cd01 176.02(12) 1_556 . ?
Cd01 Cl04 Cd01 180.0 . 1_545 ?

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
C007 C00B C00J N006 -173.1(3) . . . . ?
C007 C00E C00N C00P -0.2(7) . . . . ?
C009 C00B C00J N006 61.4(5) . . . . ?
C00B C007 C00E C00N -179.7(4) . . . . ?
C00B C007 C00K C00D 179.2(4) . . . . ?
C00E C007 C00B C009 -161.7(4) . . . . ?
C00E C007 C00B C00J 74.3(4) . . . . ?
C00E C007 C00K C00D -1.3(6) . . . . ?
C00E C00N C00P C00D 0.1(7) . . . . ?
C00K C007 C00B C009 17.7(6) . . . . ?
C00K C007 C00B C00J -106.3(4) . . . . ?
C00K C007 C00E C00N 0.8(6) . . . . ?
C00K C00D C00P C00N -0.6(7) . . . . ?
C00P C00D C00K C007 1.2(7) . . . . ?


_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 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.860
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(3)
2 0.02(3)

####################################################################### 
# 
# 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_l_htp
_database_code_depnum_ccdc_archive 'CCDC 2092699'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'Cd2 Cl8, 4(C9 H14 N)'
_chemical_formula_sum            'C36 H56 Cd2 Cl8 N4'
_chemical_formula_weight         1053.24
_chemical_absolute_configuration .
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.78440(10)
_cell_length_b                   7.80520(10)
_cell_length_c                   18.2463(2)
_cell_angle_alpha                94.1890(10)
_cell_angle_beta                 97.9310(10)
_cell_angle_gamma                90.9170(10)
_cell_volume                     1094.70(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16575
_cell_measurement_temperature    360.0(4)
_cell_measurement_theta_max      29.7860
_cell_measurement_theta_min      2.2460
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31044
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.744
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      360(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.859
_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  52.00   0.50    0.05    --    8.00-115.00 161.91   80
  2  ω    -51.00 -25.00   0.50    0.05    --    8.30 -37.00  90.00   52
  3  ω     45.00  72.00   0.50    0.05    --    8.30  77.00 -90.00   54
  4  ω    -10.00  43.00   0.50    0.05    --    8.30 -99.00-150.00  106
  5  ω     -8.00  18.00   0.50    0.05    --    8.30  77.00 -90.00   52
  6  ω     -3.00  23.00   0.50    0.05    --    8.30 -37.00  90.00   52
  7  ω    -17.00  43.00   0.50    0.05    --    8.30 -99.00  90.00  120
  8  ω    -64.00  23.00   0.50    0.05    --    8.30 -37.00   0.00  174
  9  ω     -8.00  43.00   0.50    0.05    --    8.30 -99.00 -60.00  102
 10  ω    -80.00   3.00   0.50    0.05    --   -8.69 -77.00 -90.00  166
 11  ω    -24.00  18.00   0.50    0.05    --   -8.69  37.00 -60.00   84
 12  ω    -73.00 -24.00   0.50    0.05    --   -8.69 -57.00   0.00   98
 13  ω    -80.00   2.00   0.50    0.05    --   -8.69 -77.00  90.00  164
 14  ω    -72.00   3.00   0.50    0.05    --   -8.69 -37.00  90.00  150
 15  ω    -24.00  60.00   0.50    0.05    --   -8.69  37.00-150.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                9463
_reflns_number_total             11780
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C9
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C9 \\sim N4 \\sim C7 \\sim C6 \\sim C8 \\sim C1 \\sim C5 \\sim C2
\\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 N4, C9, C7, H7, C6, C8, C1, C5, H8A, H8B, H8C, C2, H1, H5, C4, H2, C3, H4, H3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Ternary CH refined with riding coordinates:
 C35(H35), C26(H26), C7(H7), C17(H17)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C37(H37A,H37B), C18(H18A,H18B), C9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C33(H33), C34(H34), C30(H30), C32(H32), C31(H31),
 C23(H23), C22(H22), C21(H21), C11(H11), C2(H2), C1(H1), C5(H5), C4(H4), C3(H3),
  C12(H12), C13(H13), C16(H16), C14(H14)
5.d Fitted hexagon refined as free rotating group:
 C2(C1,C6,C5,C4,C3)
5.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C27(H27A,H27B,H27C),
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C)
;
_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
Cd1 Cd 0.70344(5) 0.12421(5) 0.24817(3) 0.04429(9) Uani 1 1 d . . . . .
Cd2 Cd 0.20831(5) 0.62047(5) 0.25108(3) 0.04418(9) Uani 1 1 d . . . . .
Cl4 Cl 0.4456(5) 0.3622(5) 0.2490(2) 0.0638(4) Uani 1 1 d . . . . .
Cl5 Cl 0.9657(2) 0.3944(2) 0.27929(12) 0.0628(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7263(3) 0.1187(3) 0.38258(11) 0.0767(5) Uani 1 1 d . . . . .
Cl7 Cl 0.1368(3) 0.5797(3) 0.11652(12) 0.0790(5) Uani 1 1 d . . . . .
Cl8 Cl 0.3120(2) 0.7004(2) 0.38364(10) 0.0591(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4625(2) -0.1315(3) 0.22010(12) 0.0653(4) Uani 1 1 d . . . . .
Cl6 Cl 0.7189(2) 0.1611(2) 0.11571(10) 0.0581(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9616(5) -0.1223(5) 0.2500(2) 0.0594(4) Uani 1 1 d . . . . .
C35 C 0.5372(8) -0.3602(9) 0.0061(4) 0.0590(15) Uani 1 1 d . . . . .
H35 H 0.446241 -0.298643 0.028416 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0743(7) 0.1653(7) -0.0769(3) 0.0541(12) Uani 1 1 d . . . . .
C28 C 1.1919(9) 0.1284(11) 0.0536(3) 0.0790(19) Uani 1 1 d . . . . .
H28A H 1.301787 0.077021 0.046876 0.095 Uiso 1 1 calc R U . . .
H28B H 1.206779 0.251905 0.053092 0.095 Uiso 1 1 calc R U . . .
C29 C 0.5664(6) -0.2724(7) -0.0629(3) 0.0517(11) Uani 1 1 d . . . . .
C25 C 1.0104(10) 0.3327(10) -0.0821(4) 0.088(2) Uani 1 1 d . . . . .
H25 H 0.951051 0.381747 -0.045295 0.105 Uiso 1 1 calc R U . . .
C36 C 0.4786(11) -0.5462(10) -0.0089(4) 0.111(3) Uani 1 1 d . . . . .
H36A H 0.375712 -0.554958 -0.044773 0.167 Uiso 1 1 calc R U . . .
H36B H 0.454187 -0.590630 0.036346 0.167 Uiso 1 1 calc R U . . .
H36C H 0.568668 -0.611270 -0.027857 0.167 Uiso 1 1 calc R U . . .
C24 C 1.0364(12) 0.4247(9) -0.1427(5) 0.096(2) Uani 1 1 d . . . . .
H24 H 0.993784 0.535007 -0.145444 0.115 Uiso 1 1 calc R U . . .
C33 C 0.6065(10) -0.0126(9) -0.1233(4) 0.082(2) Uani 1 1 d . . . . .
H33 H 0.609200 0.106832 -0.121495 0.099 Uiso 1 1 calc R U . . .
C26 C 1.0535(7) 0.0630(9) -0.0119(3) 0.0648(15) Uani 1 1 d . . . . .
H26 H 0.939568 0.088415 0.002706 0.078 Uiso 1 1 calc R U . . .
C34 C 0.5747(8) -0.0947(8) -0.0622(4) 0.0680(15) Uani 1 1 d . . . . .
H34 H 0.558224 -0.029142 -0.019179 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5982(10) -0.3623(9) -0.1284(4) 0.0767(19) Uani 1 1 d . . . . .
H30 H 0.597326 -0.481728 -0.131294 0.092 Uiso 1 1 calc R U . . .
C32 C 0.6343(10) -0.1058(11) -0.1866(4) 0.084(2) Uani 1 1 d . . . . .
H32 H 0.655370 -0.050240 -0.228028 0.100 Uiso 1 1 calc R U . . .
C31 C 0.6309(12) -0.2773(11) -0.1888(4) 0.092(2) Uani 1 1 d . . . . .
H31 H 0.651026 -0.340437 -0.231885 0.111 Uiso 1 1 calc R U . . .
C23 C 1.1218(12) 0.3582(11) -0.1977(4) 0.092(2) Uani 1 1 d . . . . .
H23 H 1.139513 0.421375 -0.237370 0.111 Uiso 1 1 calc R U . . .
C22 C 1.1783(13) 0.2028(11) -0.1930(4) 0.101(3) Uani 1 1 d . . . . .
H22 H 1.234079 0.154293 -0.231060 0.121 Uiso 1 1 calc R U . . .
C21 C 1.1592(9) 0.1071(9) -0.1341(4) 0.0749(17) Uani 1 1 d . . . . .
H21 H 1.205968 -0.001780 -0.133181 0.090 Uiso 1 1 calc R U . . .
C37 C 0.7006(7) -0.3412(7) 0.0607(3) 0.0522(11) Uani 1 1 d . . . . .
H37A H 0.792828 -0.399295 0.038976 0.063 Uiso 1 1 calc R U . . .
H37B H 0.733358 -0.220242 0.069219 0.063 Uiso 1 1 calc R U . . .
N2 N 0.6869(9) -0.4105(9) 0.1330(4) 0.0638(18) Uani 1 1 d . . . . .
H2A H 0.670408 -0.523953 0.126620 0.077 Uiso 1 1 calc R U . . .
H2B H 0.597781 -0.363548 0.152030 0.077 Uiso 1 1 calc R U . . .
H2C H 0.784352 -0.385535 0.163908 0.077 Uiso 1 1 calc R U . . .
N1 N 1.1478(10) 0.0895(14) 0.1242(5) 0.100(3) Uani 1 1 d . . . . .
H1A H 1.148209 -0.023735 0.127358 0.120 Uiso 1 1 calc R U . . .
H1B H 1.042679 0.128060 0.129014 0.120 Uiso 1 1 calc R U . . .
H1C H 1.225107 0.139954 0.160060 0.120 Uiso 1 1 calc R U . . .
C27 C 1.0574(10) -0.1276(10) -0.0302(5) 0.094(2) Uani 1 1 d . . . . .
H27A H 0.967445 -0.161090 -0.070433 0.141 Uiso 1 1 calc R U . . .
H27B H 1.039139 -0.186629 0.012537 0.141 Uiso 1 1 calc R U . . .
H27C H 1.168101 -0.156948 -0.044430 0.141 Uiso 1 1 calc R U . . .
C18 C 0.8368(7) -0.2876(7) 0.4400(3) 0.0529(12) Uani 1 1 d . . . . .
H18A H 0.787901 -0.186762 0.462699 0.064 Uiso 1 1 calc R U . . .
H18B H 0.953646 -0.256594 0.432113 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2963(14) 0.2067(9) 0.4438(4) 0.099(2) Uani 1 1 d D U . . .
H9A H 0.232367 0.311729 0.448461 0.119 Uiso 1 1 calc R U . . .
H9B H 0.418294 0.239398 0.448377 0.119 Uiso 1 1 calc R U . . .
N4 N 0.2465(14) 0.1288(11) 0.3727(4) 0.108(3) Uani 1 1 d D U . . .
H4A H 0.282173 0.194058 0.339489 0.129 Uiso 1 1 calc R U . . .
H4B H 0.131427 0.116376 0.364248 0.129 Uiso 1 1 calc R U . . .
H4C H 0.293972 0.026086 0.369074 0.129 Uiso 1 1 calc R U . . .
C10 C 0.9657(7) -0.3615(6) 0.5639(3) 0.0550(12) Uani 1 1 d . . . . .
C11 C 1.1430(8) -0.3493(8) 0.5634(3) 0.0669(14) Uani 1 1 d . . . . .
H11 H 1.188666 -0.384788 0.520449 0.080 Uiso 1 1 calc R U . . .
C7 C 0.2703(11) 0.1007(8) 0.5095(3) 0.0753(14) Uani 1 1 d . U . . .
H7 H 0.284916 -0.020256 0.493669 0.090 Uiso 1 1 calc R U . . .
C2 C 0.7061(5) 0.1259(8) 0.6313(4) 0.127(3) Uani 1 1 d G U . . .
H2 H 0.814636 0.077320 0.632467 0.152 Uiso 1 1 calc R U . . .
C1 C 0.5747(7) 0.0774(6) 0.5735(3) 0.106(2) Uani 1 1 d G U . . .
H1 H 0.595406 -0.003689 0.536036 0.127 Uiso 1 1 calc R U . . .
C6 C 0.4125(5) 0.1500(5) 0.5718(2) 0.0591(11) Uani 1 1 d G U . . .
C5 C 0.3816(5) 0.2712(6) 0.6279(2) 0.0751(15) Uani 1 1 d G U . . .
H5 H 0.273029 0.319767 0.626711 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5129(7) 0.3197(7) 0.6856(2) 0.109(2) Uani 1 1 d G U . . .
H4 H 0.492257 0.400778 0.723143 0.131 Uiso 1 1 calc R U . . .
C3 C 0.6752(6) 0.2471(8) 0.6874(3) 0.126(2) Uani 1 1 d G U . . .
H3 H 0.763060 0.279555 0.726023 0.151 Uiso 1 1 calc R U . . .
C12 C 1.2535(9) -0.2853(9) 0.6255(4) 0.0816(19) Uani 1 1 d . . . . .
H12 H 1.372094 -0.276013 0.623764 0.098 Uiso 1 1 calc R U . . .
C13 C 1.1895(9) -0.2358(9) 0.6895(4) 0.0776(18) Uani 1 1 d . . . . .
H13 H 1.264529 -0.197506 0.731850 0.093 Uiso 1 1 calc R U . . .
C16 C 0.9031(10) -0.3072(10) 0.6291(4) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.784579 -0.314259 0.631220 0.099 Uiso 1 1 calc R U . . .
C14 C 1.0144(11) -0.2428(12) 0.6909(4) 0.098(2) Uani 1 1 d . . . . .
H14 H 0.969929 -0.204005 0.733715 0.118 Uiso 1 1 calc R U . . .
C17 C 0.8468(8) -0.4264(8) 0.4932(4) 0.0581(15) Uani 1 1 d . . . . .
H17 H 0.899897 -0.526448 0.470684 0.070 Uiso 1 1 calc R U . . .
N3 N 0.7309(9) -0.3354(9) 0.3662(4) 0.0593(16) Uani 1 1 d . . . . .
H3A H 0.726644 -0.245704 0.338630 0.071 Uiso 1 1 calc R U . . .
H3B H 0.623878 -0.366202 0.372794 0.071 Uiso 1 1 calc R U . . .
H3C H 0.779352 -0.422817 0.343279 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6653(10) -0.4804(11) 0.5073(4) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.609905 -0.383184 0.528218 0.162 Uiso 1 1 calc R U . . .
H19B H 0.674138 -0.569338 0.541149 0.162 Uiso 1 1 calc R U . . .
H19C H 0.597928 -0.522583 0.461228 0.162 Uiso 1 1 calc R U . . .
C8 C 0.0880(10) 0.1161(11) 0.5327(5) 0.108(2) Uani 1 1 d . U . . .
H8A H 0.064328 0.235015 0.543139 0.162 Uiso 1 1 calc R U . . .
H8B H 0.082841 0.055456 0.576310 0.162 Uiso 1 1 calc R U . . .
H8C H 0.003276 0.067295 0.493148 0.162 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 Cl4 2.757(4) . ?
Cd1 Cl5 2.8818(17) . ?
Cd1 Cl3 2.438(2) . ?
Cd1 Cl2 2.6890(18) . ?
Cd1 Cl6 2.4739(19) . ?
Cd1 Cl1 2.803(4) . ?
Cd2 Cl4 2.757(4) . ?
Cd2 Cl5 2.6906(18) 1_455 ?
Cd2 Cl7 2.438(2) . ?
Cd2 Cl8 2.4730(19) . ?
Cd2 Cl2 2.8857(18) 1_565 ?
Cd2 Cl1 2.799(4) 1_465 ?
C35 H35 0.9800 . ?
C35 C29 1.518(8) . ?
C35 C36 1.509(10) . ?
C35 C37 1.502(7) . ?
C20 C25 1.411(9) . ?
C20 C26 1.503(8) . ?
C20 C21 1.364(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C26 1.545(9) . ?
C28 N1 1.429(10) . ?
C29 C34 1.387(8) . ?
C29 C30 1.395(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.397(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.355(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(9) . ?
C33 C32 1.364(11) . ?
C26 H26 0.9800 . ?
C26 C27 1.503(10) . ?
C34 H34 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.379(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.336(11) . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.302(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(10) . ?
C21 H21 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 N2 1.478(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.502(7) . ?
C18 N3 1.498(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N4 1.393(10) . ?
C9 C7 1.539(9) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
C10 C11 1.384(8) . ?
C10 C16 1.387(8) . ?
C10 C17 1.528(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(9) . ?
C7 H7 0.9800 . ?
C7 C6 1.497(7) . ?
C7 C8 1.540(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.363(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(10) . ?
C16 H16 0.9300 . ?
C16 C14 1.381(10) . ?
C14 H14 0.9300 . ?
C17 H17 0.9800 . ?
C17 C19 1.528(9) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Cl4 Cd1 Cl5 90.66(9) . . ?
Cl4 Cd1 Cl1 178.53(16) . . ?
Cl3 Cd1 Cl4 90.52(11) . . ?
Cl3 Cd1 Cl5 85.27(8) . . ?
Cl3 Cd1 Cl2 94.34(8) . . ?
Cl3 Cd1 Cl6 171.19(9) . . ?
Cl3 Cd1 Cl1 88.39(11) . . ?
Cl2 Cd1 Cl4 90.20(9) . . ?
Cl2 Cd1 Cl5 179.05(9) . . ?
Cl2 Cd1 Cl1 88.90(9) . . ?
Cl6 Cd1 Cl4 90.66(10) . . ?
Cl6 Cd1 Cl5 85.99(6) . . ?
Cl6 Cd1 Cl2 94.39(7) . . ?
Cl6 Cd1 Cl1 90.57(10) . . ?
Cl1 Cd1 Cl5 90.22(9) . . ?
Cl4 Cd2 Cl2 91.02(9) . 1_565 ?
Cl4 Cd2 Cl1 178.44(17) . 1_465 ?
Cl5 Cd2 Cl4 90.22(9) 1_455 . ?
Cl5 Cd2 Cl2 178.72(9) 1_455 1_565 ?
Cl5 Cd2 Cl1 89.00(9) 1_455 1_465 ?
Cl7 Cd2 Cl4 90.37(11) . . ?
Cl7 Cd2 Cl5 95.08(8) . 1_455 ?
Cl7 Cd2 Cl8 170.71(9) . . ?
Cl7 Cd2 Cl2 84.63(8) . 1_565 ?
Cl7 Cd2 Cl1 88.35(11) . 1_465 ?
Cl8 Cd2 Cl4 90.89(11) . . ?
Cl8 Cd2 Cl5 94.12(7) . 1_455 ?
Cl8 Cd2 Cl2 86.14(6) . 1_565 ?
Cl8 Cd2 Cl1 90.52(10) . 1_465 ?
Cl1 Cd2 Cl2 89.75(9) 1_465 1_565 ?
Cd1 Cl4 Cd2 175.41(15) . . ?
Cd2 Cl5 Cd1 157.55(9) 1_655 . ?
Cd1 Cl2 Cd2 157.73(9) . 1_545 ?
Cd2 Cl1 Cd1 177.54(14) 1_645 . ?
C29 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C29 114.1(6) . . ?
C37 C35 H35 107.6 . . ?
C37 C35 C29 108.6(5) . . ?
C37 C35 C36 111.2(5) . . ?
C25 C20 C26 121.8(6) . . ?
C21 C20 C25 114.8(6) . . ?
C21 C20 C26 123.4(5) . . ?
H28A C28 H28B 107.8 . . ?
C26 C28 H28A 109.0 . . ?
C26 C28 H28B 109.0 . . ?
N1 C28 H28A 109.0 . . ?
N1 C28 H28B 109.0 . . ?
N1 C28 C26 113.1(6) . . ?
C34 C29 C35 120.9(5) . . ?
C34 C29 C30 115.9(5) . . ?
C30 C29 C35 123.0(5) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 122.1(7) . . ?
C23 C24 H24 119.0 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(7) . . ?
C20 C26 C28 108.3(5) . . ?
C20 C26 H26 107.4 . . ?
C20 C26 C27 112.9(5) . . ?
C28 C26 H26 107.4 . . ?
C27 C26 C28 113.2(6) . . ?
C27 C26 H26 107.4 . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.9(6) . . ?
C33 C34 H34 119.1 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 H30 119.4 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C24 C23 H23 121.1 . . ?
C22 C23 C24 117.7(7) . . ?
C22 C23 H23 121.1 . . ?
C23 C22 H22 118.6 . . ?
C23 C22 C21 122.9(8) . . ?
C21 C22 H22 118.6 . . ?
C20 C21 C22 122.7(7) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C35 C37 H37A 108.6 . . ?
C35 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N2 C37 C35 114.5(5) . . ?
N2 C37 H37A 108.6 . . ?
N2 C37 H37B 108.6 . . ?
C37 N2 H2A 109.5 . . ?
C37 N2 H2B 109.5 . . ?
C37 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C28 N1 H1A 109.5 . . ?
C28 N1 H1B 109.5 . . ?
C28 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H18A C18 H18B 107.6 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
N3 C18 H18A 108.6 . . ?
N3 C18 H18B 108.6 . . ?
N3 C18 C17 114.6(5) . . ?
H9A C9 H9B 107.3 . . ?
N4 C9 H9A 108.0 . . ?
N4 C9 H9B 108.0 . . ?
N4 C9 C7 117.1(7) . . ?
C7 C9 H9A 108.0 . . ?
C7 C9 H9B 108.0 . . ?
C9 N4 H4A 109.5 . . ?
C9 N4 H4B 109.5 . . ?
C9 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C11 C10 C16 117.5(6) . . ?
C11 C10 C17 119.7(5) . . ?
C16 C10 C17 122.7(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 113.3(7) . . ?
C6 C7 C9 108.2(6) . . ?
C6 C7 H7 107.3 . . ?
C6 C7 C8 113.0(6) . . ?
C8 C7 H7 107.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C6 C7 120.7(4) . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C10 C16 H16 119.5 . . ?
C14 C16 C10 121.0(7) . . ?
C14 C16 H16 119.5 . . ?
C13 C14 C16 120.3(7) . . ?
C13 C14 H14 119.8 . . ?
C16 C14 H14 119.8 . . ?
C18 C17 C10 108.3(5) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 110.6(5) . . ?
C10 C17 H17 108.2 . . ?
C10 C17 C19 113.3(6) . . ?
C19 C17 H17 108.2 . . ?
C18 N3 H3A 109.5 . . ?
C18 N3 H3B 109.5 . . ?
C18 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C35 C29 C34 C33 177.9(6) . . . . ?
C35 C29 C30 C31 -177.4(7) . . . . ?
C20 C25 C24 C23 0.1(13) . . . . ?
C29 C35 C37 N2 175.9(5) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C25 C20 C26 C28 -78.7(7) . . . . ?
C25 C20 C26 C27 155.2(6) . . . . ?
C25 C20 C21 C22 -1.1(11) . . . . ?
C25 C24 C23 C22 0.8(14) . . . . ?
C36 C35 C29 C34 162.6(6) . . . . ?
C36 C35 C29 C30 -21.9(8) . . . . ?
C36 C35 C37 N2 -57.9(8) . . . . ?
C24 C23 C22 C21 -1.9(15) . . . . ?
C33 C32 C31 C30 0.6(13) . . . . ?
C26 C20 C25 C24 178.4(6) . . . . ?
C26 C20 C21 C22 -179.5(7) . . . . ?
C34 C29 C30 C31 -1.7(10) . . . . ?
C34 C33 C32 C31 -0.2(12) . . . . ?
C30 C29 C34 C33 2.1(9) . . . . ?
C32 C33 C34 C29 -1.2(10) . . . . ?
C23 C22 C21 C20 2.2(14) . . . . ?
C21 C20 C25 C24 0.1(10) . . . . ?
C21 C20 C26 C28 99.5(7) . . . . ?
C21 C20 C26 C27 -26.6(8) . . . . ?
C37 C35 C29 C34 -72.8(7) . . . . ?
C37 C35 C29 C30 102.6(7) . . . . ?
N1 C28 C26 C20 158.2(7) . . . . ?
N1 C28 C26 C27 -75.8(9) . . . . ?
C9 C7 C6 C1 -82.4(6) . . . . ?
C9 C7 C6 C5 96.8(6) . . . . ?
N4 C9 C7 C6 147.2(8) . . . . ?
N4 C9 C7 C8 -86.7(10) . . . . ?
C10 C11 C12 C13 1.3(10) . . . . ?
C10 C16 C14 C13 -1.8(13) . . . . ?
C11 C10 C16 C14 0.2(10) . . . . ?
C11 C10 C17 C18 -73.2(7) . . . . ?
C11 C10 C17 C19 163.8(6) . . . . ?
C11 C12 C13 C14 -2.8(11) . . . . ?
C7 C6 C5 C4 -179.3(4) . . . . ?
C2 C1 C6 C7 179.2(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C12 C13 C14 C16 3.0(12) . . . . ?
C16 C10 C11 C12 0.0(9) . . . . ?
C16 C10 C17 C18 104.3(7) . . . . ?
C16 C10 C17 C19 -18.8(8) . . . . ?
C17 C10 C11 C12 177.6(5) . . . . ?
C17 C10 C16 C14 -177.3(7) . . . . ?
N3 C18 C17 C10 177.2(5) . . . . ?
N3 C18 C17 C19 -58.1(8) . . . . ?
C8 C7 C6 C1 151.3(5) . . . . ?
C8 C7 C6 C5 -29.5(6) . . . . ?


_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
;
####################################################################### 
# 
# 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_htp
_database_code_depnum_ccdc_archive 'CCDC 2092701'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-19 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 Cl8, 4(C9 H14 N)'
_chemical_formula_sum            'C36 H56 Cd2 Cl8 N4'
_chemical_formula_weight         1053.24
_chemical_absolute_configuration .
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.78170(10)
_cell_length_b                   7.79720(10)
_cell_length_c                   18.2458(3)
_cell_angle_alpha                94.1510(10)
_cell_angle_beta                 97.9760(10)
_cell_angle_gamma                90.8420(10)
_cell_volume                     1093.14(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    360
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32515
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      360
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                8362
_reflns_number_total             10307
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 3517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10307
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0329
_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)+(0.0399P)²+0.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl3B \\sim Cl4 \\sim Cl5B \\sim Cl6B \\sim Cl7B \\sim Cl8B \\sim Cl9B \\sim Cl
\\sim Cl1 \\sim Cl7A \\sim Cl8A \\sim Cl3A \\sim Cl5A \\sim Cl9A \\sim Cl6A
\\sim Cl2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
3. Rigid body (RIGU) restrains
 Cl4, Cd1B, Cl3B, Cl5B, Cl6B, Cl9B, Cl, Cd2B, Cl8B, Cl7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cd2A, Cd1A, Cl7A, Cl8A, Cl3A, Cl5A, Cl9A, Cl6A, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cd1B(0.8) Cd2B(0.8) Cl3B(0.8) Cl4(0.8) Cl5B(0.8) Cl6B(0.8)
 Cl7B(0.8) Cl8B(0.8) Cl9B(0.8) Cl(0.8) Cl1(0.2) Cd2A(0.2) Cl7A(0.2) Cl8A(0.2)
 Cl3A(0.2) Cl5A(0.2) Cl9A(0.2) Cl6A(0.2) Cl2(0.2) Cd1A(0.2)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C2(H2), C29(H29), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C1(H1D,H1E), C28(H28A,H28B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C7(H7), C6(H6), C8(H8), C14(H14), C16(H16), C15(H15),
 C17(H17), C18(H18), C36(H36), C34(H34), C35(H35), C32(H32), C33(H33), C23(H23),
  C26(H26), C27(H27), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C12(H12A,H12B,H12C), N4(H4A,H4B,H4C),
 C30(H30A,H30B,H30C), C3(H3A,H3B,H3C), N3(H3D,H3E,H3F), C21(H21A,H21B,H21C)
;
_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
Cd1B Cd 0.6539(4) 1.4607(4) 0.67366(13) 0.0382(4) Uani 0.8 1 d . . P A 2
Cd2B Cd 0.1576(5) 0.9608(5) 0.6745(3) 0.0401(7) Uani 0.8 1 d . . P A 2
Cl3B Cl 0.6373(10) 1.4199(9) 0.8100(5) 0.0517(12) Uani 0.8 1 d . U P A 2
Cl4 Cl 0.3922(4) 1.1884(4) 0.64391(18) 0.0537(5) Uani 0.8 1 d . U P A 2
Cl5B Cl 0.9114(9) 1.2187(9) 0.6729(4) 0.0522(10) Uani 0.8 1 d . U P A 2
Cl6B Cl 0.4032(9) 1.7113(9) 0.6750(5) 0.0590(11) Uani 0.8 1 d . U P A 2
Cl7B Cl 0.0489(14) 0.8773(7) 0.5414(5) 0.0512(12) Uani 0.8 1 d . U P A 2
Cl8B Cl 0.2113(11) 0.9997(14) 0.8094(5) 0.088(2) Uani 0.8 1 d . U P A 2
Cl9B Cl 0.8957(8) 1.7145(8) 0.7001(2) 0.0517(10) Uani 0.8 1 d . U P A 2
Cl Cl 0.6229(12) 1.4559(10) 0.5417(4) 0.0877(19) Uani 0.8 1 d . U P A 2
C5 C 0.7576(11) 0.9473(10) 1.0532(4) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.755408 1.066774 1.055676 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7927(7) 0.8589(8) 0.9884(3) 0.0517(13) Uani 1 1 d . . . . .
C9 C 0.7875(10) 0.6790(10) 0.9877(4) 0.0728(18) Uani 1 1 d . . . . .
H9 H 0.806307 0.613482 0.945078 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7240(12) 0.6910(12) 1.1117(4) 0.082(2) Uani 1 1 d . . . . .
H7 H 0.701614 0.635461 1.152908 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7261(14) 0.8633(13) 1.1135(4) 0.094(3) Uani 1 1 d . . . . .
H6 H 0.705752 0.926784 1.156460 0.113 Uiso 1 1 calc R U . . .
C8 C 0.7551(11) 0.5979(11) 1.0489(5) 0.084(2) Uani 1 1 d . . . . .
H8 H 0.754267 0.478418 1.047524 0.101 Uiso 1 1 calc R U . . .
C13 C 1.2857(8) 0.4142(8) 1.0013(3) 0.0535(14) Uani 1 1 d . . . . .
C14 C 1.3455(12) 0.2459(11) 1.0070(5) 0.088(2) Uani 1 1 d . . . . .
H14 H 1.403445 0.195328 0.970063 0.106 Uiso 1 1 calc R U . . .
C16 C 1.2384(13) 0.2232(12) 1.1216(5) 0.088(2) Uani 1 1 d . . . . .
H16 H 1.221068 0.159984 1.161421 0.106 Uiso 1 1 calc R U . . .
C15 C 1.3195(13) 0.1548(11) 1.0665(5) 0.098(3) Uani 1 1 d . . . . .
H15 H 1.359149 0.043059 1.068650 0.117 Uiso 1 1 calc R U . . .
C17 C 1.1836(15) 0.3823(13) 1.1180(5) 0.098(3) Uani 1 1 d . . . . .
H17 H 1.130134 0.431441 1.156699 0.117 Uiso 1 1 calc R U . . .
C18 C 1.2029(11) 0.4771(10) 1.0595(4) 0.074(2) Uani 1 1 d . . . . .
H18 H 1.158915 0.587372 1.058867 0.089 Uiso 1 1 calc R U . . .
C11 C 1.3073(9) 0.5190(11) 0.9369(4) 0.0658(18) Uani 1 1 d . . . . .
H11 H 1.421464 0.493492 0.922512 0.079 Uiso 1 1 calc R U . . .
C10 C 1.1702(10) 0.4532(12) 0.8712(4) 0.074(2) Uani 1 1 d . . . . .
H10A H 1.158005 0.329296 0.871550 0.088 Uiso 1 1 calc R U . . .
H10B H 1.059413 0.501834 0.878727 0.088 Uiso 1 1 calc R U . . .
N2 N 1.2092(12) 0.4945(15) 0.7973(5) 0.091(3) Uani 1 1 d . . . . .
H2A H 1.119423 0.462239 0.763095 0.110 Uiso 1 1 calc R U . . .
H2B H 1.303036 0.438728 0.787062 0.110 Uiso 1 1 calc R U . . .
H2C H 1.228680 0.607214 0.797284 0.110 Uiso 1 1 calc R U . . .
C2 C 0.8241(9) 0.9476(10) 0.9196(4) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.916909 0.887609 0.897854 0.074 Uiso 1 1 calc R U . . .
N1 N 0.6758(10) 0.9948(11) 0.7900(4) 0.0590(19) Uani 1 1 d . . . . .
H1A H 0.577163 0.973595 0.759376 0.071 Uiso 1 1 calc R U . . .
H1B H 0.762571 0.943810 0.770605 0.071 Uiso 1 1 calc R U . . .
H1C H 0.697013 1.107747 0.796270 0.071 Uiso 1 1 calc R U . . .
C12 C 1.3036(11) 0.7118(11) 0.9548(5) 0.093(3) Uani 1 1 d . . . . .
H12A H 1.194203 0.741291 0.970417 0.140 Uiso 1 1 calc R U . . .
H12B H 1.318273 0.770050 0.911433 0.140 Uiso 1 1 calc R U . . .
H12C H 1.395878 0.746133 0.993944 0.140 Uiso 1 1 calc R U . . .
C1 C 0.6599(8) 0.9250(9) 0.8645(3) 0.0526(13) Uani 1 1 d . . . . .
H1D H 0.566617 0.982943 0.885565 0.063 Uiso 1 1 calc R U . . .
H1E H 0.628763 0.803541 0.856600 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3942(9) 0.9468(8) 1.3605(3) 0.0537(14) Uani 1 1 d . . . . .
C36 C 0.2158(10) 0.9353(10) 1.3607(4) 0.0714(18) Uani 1 1 d . . . . .
H36 H 0.170410 0.971155 1.403645 0.086 Uiso 1 1 calc R U . . .
C34 C 0.1720(12) 0.8187(11) 1.2351(5) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.097296 0.778663 1.192884 0.099 Uiso 1 1 calc R U . . .
C35 C 0.1047(11) 0.8724(11) 1.2992(5) 0.081(2) Uani 1 1 d . . . . .
H35 H -0.014252 0.865865 1.300582 0.097 Uiso 1 1 calc R U . . .
C32 C 0.4555(11) 0.8887(12) 1.2952(4) 0.081(2) Uani 1 1 d . . . . .
H32 H 0.574101 0.893497 1.292969 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3429(13) 0.8239(14) 1.2335(4) 0.093(3) Uani 1 1 d . . . . .
H33 H 0.386699 0.783926 1.190666 0.112 Uiso 1 1 calc R U . . .
C28 C 0.5223(9) 0.8726(8) 1.4849(3) 0.0523(13) Uani 1 1 d . . . . .
H28A H 0.405316 0.844250 1.493508 0.063 Uiso 1 1 calc R U . . .
H28B H 0.569223 0.770011 1.462657 0.063 Uiso 1 1 calc R U . . .
N4 N 0.6283(11) 0.9214(12) 1.5565(5) 0.066(2) Uani 1 1 d . . . . .
H4A H 0.736903 0.943968 1.549335 0.079 Uiso 1 1 calc R U . . .
H4B H 0.627110 0.835245 1.585893 0.079 Uiso 1 1 calc R U . . .
H4C H 0.585167 1.014493 1.577715 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6962(12) 1.0620(13) 1.4164(5) 0.108(4) Uani 1 1 d . . . . .
H30A H 0.749994 0.963939 1.395135 0.162 Uiso 1 1 calc R U . . .
H30B H 0.764741 1.103082 1.462317 0.162 Uiso 1 1 calc R U . . .
H30C H 0.688033 1.151310 1.382611 0.162 Uiso 1 1 calc R U . . .
C29 C 0.5138(9) 1.0102(9) 1.4309(4) 0.0555(17) Uani 1 1 d . . . . .
H29 H 0.462153 1.111686 1.453189 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8779(12) 1.1326(12) 0.9351(5) 0.120(4) Uani 1 1 d . . . . .
H3A H 0.786346 1.195218 0.954203 0.180 Uiso 1 1 calc R U . . .
H3B H 0.901394 1.178997 0.890108 0.180 Uiso 1 1 calc R U . . .
H3C H 0.980721 1.142713 0.971104 0.180 Uiso 1 1 calc R U . . .
C22 C 0.9454(9) 1.4347(8) 1.3533(4) 0.0562(15) Uani 1 1 d . . . . .
C19 C 1.0576(15) 1.3799(9) 1.4817(4) 0.094(3) Uani 1 1 d . . . . .
H19A H 0.934609 1.354264 1.479780 0.113 Uiso 1 1 calc R U . . .
H19B H 1.115334 1.271378 1.475763 0.113 Uiso 1 1 calc R U . . .
C20 C 1.0835(12) 1.4872(9) 1.4159(4) 0.076(2) Uani 1 1 d . . . . .
H20 H 1.066548 1.608094 1.431201 0.092 Uiso 1 1 calc R U . . .
C23 C 0.9724(10) 1.3190(10) 1.2957(4) 0.0716(18) Uani 1 1 d . . . . .
H23 H 1.081532 1.272134 1.295289 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6475(14) 1.4452(18) 1.2886(7) 0.126(5) Uani 1 1 d . . . . .
H26 H 0.535874 1.487411 1.286474 0.151 Uiso 1 1 calc R U . . .
N3 N 1.1186(16) 1.4575(13) 1.5501(5) 0.109(4) Uani 1 1 d . . . . .
H3D H 1.233862 1.466349 1.555328 0.131 Uiso 1 1 calc R U . . .
H3E H 1.086915 1.394680 1.585092 0.131 Uiso 1 1 calc R U . . .
H3F H 1.074720 1.561859 1.554574 0.131 Uiso 1 1 calc R U . . .
C27 C 0.7792(14) 1.4998(14) 1.3488(6) 0.107(3) Uani 1 1 d . . . . .
H27 H 0.753231 1.580407 1.385499 0.128 Uiso 1 1 calc R U . . .
C24 C 0.8419(16) 1.2710(14) 1.2386(5) 0.109(3) Uani 1 1 d . . . . .
H24 H 0.865489 1.191830 1.200903 0.130 Uiso 1 1 calc R U . . .
C25 C 0.6883(16) 1.332(2) 1.2355(8) 0.138(6) Uani 1 1 d . . . . .
H25 H 0.604405 1.296590 1.195684 0.165 Uiso 1 1 calc R U . . .
C21 C 1.2655(12) 1.4731(13) 1.3936(6) 0.117(4) Uani 1 1 d . . . . .
H21A H 1.296227 1.354312 1.389564 0.175 Uiso 1 1 calc R U . . .
H21B H 1.347495 1.535222 1.430618 0.175 Uiso 1 1 calc R U . . .
H21C H 1.267083 1.520886 1.346665 0.175 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4040(14) 1.2232(14) 0.6893(7) 0.069(2) Uani 0.2 1 d . U P B 1
Cd2A Cd 0.134(3) 0.985(3) 0.6708(13) 0.0359(18) Uani 0.2 1 d . . P B 1
Cl7A Cl 0.049(6) 0.922(3) 0.541(2) 0.050(4) Uani 0.2 1 d . U P B 1
Cl8A Cl 0.238(3) 1.000(4) 0.8047(17) 0.054(4) Uani 0.2 1 d . U P B 1
Cl3A Cl 0.664(5) 1.447(5) 0.805(2) 0.059(5) Uani 0.2 1 d . U P B 1
Cl5A Cl 0.946(3) 1.250(4) 0.6879(15) 0.052(3) Uani 0.2 1 d . U P B 1
Cl9A Cl 0.909(3) 1.727(3) 0.7228(9) 0.045(3) Uani 0.2 1 d . U P B 1
Cl6A Cl 0.402(3) 1.701(3) 0.6731(15) 0.070(5) Uani 0.2 1 d . U P B 1
Cl2 Cl 0.638(3) 1.477(3) 0.5425(13) 0.052(4) Uani 0.2 1 d . U P B 1
Cd1A Cd 0.675(2) 1.467(2) 0.6896(6) 0.0363(16) Uani 0.2 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1B Cl3B 2.551(9) . ?
Cd1B Cl4 2.890(5) . ?
Cd1B Cl5B 2.773(9) . ?
Cd1B Cl6B 2.783(7) . ?
Cd1B Cl9B 2.681(7) . ?
Cd1B Cl 2.384(8) . ?
Cd2B Cl4 2.669(6) . ?
Cd2B Cl5B 2.796(9) 1_455 ?
Cd2B Cl6B 2.747(7) 1_545 ?
Cd2B Cl7B 2.495(11) . ?
Cd2B Cl8B 2.434(11) . ?
Cd2B Cl9B 2.888(9) 1_445 ?
C5 H5 0.9300 . ?
C5 C4 1.386(10) . ?
C5 C6 1.370(10) . ?
C4 C9 1.401(10) . ?
C4 C2 1.524(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.341(13) . ?
C7 C8 1.363(12) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C13 C14 1.405(10) . ?
C13 C18 1.382(10) . ?
C13 C11 1.504(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.342(13) . ?
C16 C17 1.321(13) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9300 . ?
C11 H11 0.9800 . ?
C11 C10 1.542(9) . ?
C11 C12 1.517(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N2 1.479(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C2 H2 0.9800 . ?
C2 C1 1.511(9) . ?
C2 C3 1.492(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.521(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C31 C36 1.390(9) . ?
C31 C32 1.393(10) . ?
C31 C29 1.524(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.372(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(12) . ?
C34 C33 1.335(13) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.387(11) . ?
C33 H33 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 N4 1.467(10) . ?
C28 C29 1.504(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.533(11) . ?
C29 H29 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C22 C20 1.484(10) . ?
C22 C23 1.376(10) . ?
C22 C27 1.390(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.547(9) . ?
C19 N3 1.366(12) . ?
C20 H20 0.9800 . ?
C20 C21 1.531(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.429(16) . ?
C26 C25 1.338(19) . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 H3F 0.8900 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.288(18) . ?
C25 H25 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 Cd2A 2.75(3) . ?
Cl1 Cd1A 2.82(2) . ?
Cd2A Cl7A 2.39(4) . ?
Cd2A Cl8A 2.46(4) . ?
Cd2A Cl5A 2.58(4) 1_455 ?
Cd2A Cl9A 2.94(4) 1_445 ?
Cl3A Cd1A 2.14(4) . ?
Cl5A Cd1A 2.73(3) . ?
Cl9A Cd1A 2.69(3) . ?
Cl6A Cd1A 2.82(3) . ?
Cl2 Cd1A 2.67(3) . ?

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
Cl3B Cd1B Cl4 85.0(2) . . ?
Cl3B Cd1B Cl5B 90.3(2) . . ?
Cl3B Cd1B Cl6B 89.9(3) . . ?
Cl3B Cd1B Cl9B 95.4(2) . . ?
Cl5B Cd1B Cl4 89.92(18) . . ?
Cl5B Cd1B Cl6B 178.3(3) . . ?
Cl6B Cd1B Cl4 91.8(2) . . ?
Cl9B Cd1B Cl4 179.50(19) . . ?
Cl9B Cd1B Cl5B 90.3(2) . . ?
Cl9B Cd1B Cl6B 88.0(2) . . ?
Cl Cd1B Cl3B 168.3(3) . . ?
Cl Cd1B Cl4 83.3(2) . . ?
Cl Cd1B Cl5B 90.4(3) . . ?
Cl Cd1B Cl6B 89.7(3) . . ?
Cl Cd1B Cl9B 96.2(3) . . ?
Cl7B Cd2B Cl4 94.0(3) . . ?
Cl8B Cd2B Cl4 98.8(3) . . ?
Cl8B Cd2B Cl7B 167.2(4) . . ?
Cd2B Cl4 Cd1B 157.16(18) . . ?
Cd2B Cl6B Cd1B 179.1(3) 1_565 . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(7) . . ?
C5 C4 C9 115.9(6) . . ?
C5 C4 C2 123.2(6) . . ?
C9 C4 C2 120.8(6) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.2(7) . . ?
C8 C9 H9 119.4 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(7) . . ?
C8 C7 H7 120.3 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(8) . . ?
C7 C6 H6 119.4 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(8) . . ?
C7 C8 H8 119.7 . . ?
C14 C13 C11 123.4(6) . . ?
C18 C13 C14 114.6(6) . . ?
C18 C13 C11 122.0(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.5(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(8) . . ?
C16 C15 H15 119.2 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(9) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(8) . . ?
C17 C18 H18 119.0 . . ?
C13 C11 H11 107.1 . . ?
C13 C11 C10 107.7(6) . . ?
C13 C11 C12 114.1(6) . . ?
C10 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C12 C11 C10 113.2(7) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C10 C11 115.0(7) . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 C2 H2 108.0 . . ?
C1 C2 C4 107.4(5) . . ?
C1 C2 H2 108.0 . . ?
C3 C2 C4 113.7(6) . . ?
C3 C2 H2 108.0 . . ?
C3 C2 C1 111.6(6) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C1 N1 113.7(5) . . ?
C2 C1 H1D 108.8 . . ?
C2 C1 H1E 108.8 . . ?
N1 C1 H1D 108.8 . . ?
N1 C1 H1E 108.8 . . ?
H1D C1 H1E 107.7 . . ?
C36 C31 C32 116.7(6) . . ?
C36 C31 C29 120.2(6) . . ?
C32 C31 C29 122.9(6) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.9(7) . . ?
C35 C36 H36 119.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(7) . . ?
C36 C35 C34 119.2(8) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.3(8) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
H28A C28 H28B 107.7 . . ?
N4 C28 H28A 108.8 . . ?
N4 C28 H28B 108.8 . . ?
N4 C28 C29 113.9(6) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 N4 H4A 109.5 . . ?
C28 N4 H4B 109.5 . . ?
C28 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C31 C29 C30 113.1(6) . . ?
C31 C29 H29 108.0 . . ?
C28 C29 C31 108.7(5) . . ?
C28 C29 C30 110.8(6) . . ?
C28 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C22 C20 122.6(7) . . ?
C23 C22 C27 115.2(8) . . ?
C27 C22 C20 122.2(8) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
N3 C19 C20 114.7(7) . . ?
C22 C20 C19 108.1(6) . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 112.4(7) . . ?
C19 C20 H20 107.7 . . ?
C21 C20 C19 113.1(8) . . ?
C21 C20 H20 107.7 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(9) . . ?
C24 C23 H23 119.2 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(10) . . ?
C19 N3 H3D 109.5 . . ?
C19 N3 H3E 109.5 . . ?
C19 N3 H3F 109.5 . . ?
H3D N3 H3E 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
C22 C27 C26 121.2(10) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.3(12) . . ?
C25 C24 H24 118.8 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(12) . . ?
C24 C25 H25 119.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cd2A Cl1 Cd1A 173.1(7) . . ?
Cl1 Cd2A Cl9A 153.8(10) . 1_445 ?
Cl7A Cd2A Cl1 107.9(13) . . ?
Cl7A Cd2A Cl8A 170.7(13) . . ?
Cl7A Cd2A Cl5A 97.9(12) . 1_455 ?
Cl7A Cd2A Cl9A 97.7(12) . 1_445 ?
Cl8A Cd2A Cl1 76.0(9) . . ?
Cl8A Cd2A Cl5A 90.9(12) . 1_455 ?
Cl8A Cd2A Cl9A 77.8(9) . 1_445 ?
Cl5A Cd2A Cl1 84.1(9) 1_455 . ?
Cl5A Cd2A Cl9A 98.2(11) 1_455 1_445 ?
Cd2A Cl5A Cd1A 164.1(10) 1_655 . ?
Cd1A Cl9A Cd2A 148.5(8) . 1_665 ?
Cl1 Cd1A Cl6A 83.7(7) . . ?
Cl3A Cd1A Cl1 76.9(11) . . ?
Cl3A Cd1A Cl5A 93.3(13) . . ?
Cl3A Cd1A Cl9A 90.2(11) . . ?
Cl3A Cd1A Cl6A 93.9(13) . . ?
Cl3A Cd1A Cl2 171.4(14) . . ?
Cl5A Cd1A Cl1 99.3(8) . . ?
Cl5A Cd1A Cl6A 172.7(10) . . ?
Cl9A Cd1A Cl1 165.5(8) . . ?
Cl9A Cd1A Cl5A 87.9(9) . . ?
Cl9A Cd1A Cl6A 90.7(9) . . ?
Cl2 Cd1A Cl1 95.3(6) . . ?
Cl2 Cd1A Cl5A 91.6(10) . . ?
Cl2 Cd1A Cl9A 97.1(8) . . ?
Cl2 Cd1A Cl6A 81.5(9) . . ?

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
C5 C4 C9 C8 -2.1(10) . . . . ?
C5 C4 C2 C1 -102.7(8) . . . . ?
C5 C4 C2 C3 21.3(10) . . . . ?
C4 C5 C6 C7 -1.6(15) . . . . ?
C4 C9 C8 C7 1.2(12) . . . . ?
C4 C2 C1 N1 -175.4(6) . . . . ?
C9 C4 C2 C1 73.3(8) . . . . ?
C9 C4 C2 C3 -162.8(7) . . . . ?
C6 C5 C4 C9 2.3(11) . . . . ?
C6 C5 C4 C2 178.5(8) . . . . ?
C6 C7 C8 C9 -0.3(14) . . . . ?
C8 C7 C6 C5 0.5(15) . . . . ?
C13 C14 C15 C16 -0.8(14) . . . . ?
C13 C11 C10 N2 -159.1(8) . . . . ?
C14 C13 C18 C17 0.8(12) . . . . ?
C14 C13 C11 C10 77.3(9) . . . . ?
C14 C13 C11 C12 -156.1(7) . . . . ?
C16 C17 C18 C13 -2.0(16) . . . . ?
C15 C16 C17 C18 1.7(16) . . . . ?
C17 C16 C15 C14 -0.4(15) . . . . ?
C18 C13 C14 C15 0.6(12) . . . . ?
C18 C13 C11 C10 -102.1(8) . . . . ?
C18 C13 C11 C12 24.5(9) . . . . ?
C11 C13 C14 C15 -178.8(7) . . . . ?
C11 C13 C18 C17 -179.8(8) . . . . ?
C2 C4 C9 C8 -178.4(7) . . . . ?
C12 C11 C10 N2 73.8(9) . . . . ?
C31 C36 C35 C34 0.0(12) . . . . ?
C31 C32 C33 C34 1.1(14) . . . . ?
C36 C31 C32 C33 0.4(11) . . . . ?
C36 C31 C29 C28 72.3(8) . . . . ?
C36 C31 C29 C30 -164.1(7) . . . . ?
C35 C34 C33 C32 -2.2(15) . . . . ?
C32 C31 C36 C35 -1.0(10) . . . . ?
C32 C31 C29 C28 -103.8(8) . . . . ?
C32 C31 C29 C30 19.7(9) . . . . ?
C33 C34 C35 C36 1.6(13) . . . . ?
N4 C28 C29 C31 -177.6(6) . . . . ?
N4 C28 C29 C30 57.5(9) . . . . ?
C29 C31 C36 C35 -177.4(6) . . . . ?
C29 C31 C32 C33 176.7(8) . . . . ?
C3 C2 C1 N1 59.4(9) . . . . ?
C22 C23 C24 C25 0.5(15) . . . . ?
C20 C22 C23 C24 179.4(7) . . . . ?
C20 C22 C27 C26 -178.9(8) . . . . ?
C23 C22 C20 C19 -98.3(9) . . . . ?
C23 C22 C20 C21 27.2(9) . . . . ?
C23 C22 C27 C26 1.3(12) . . . . ?
C23 C24 C25 C26 -0.5(19) . . . . ?
N3 C19 C20 C22 -152.8(9) . . . . ?
N3 C19 C20 C21 82.1(11) . . . . ?
C27 C22 C20 C19 82.0(9) . . . . ?
C27 C22 C20 C21 -152.5(7) . . . . ?
C27 C22 C23 C24 -0.9(11) . . . . ?
C27 C26 C25 C24 1.0(19) . . . . ?
C25 C26 C27 C22 -1.4(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
