# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_CdI2_Tk
_database_code_depnum_ccdc_archive 'CCDC 2077166'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H60 Cd Cl6 I2 N12 O2'
_chemical_formula_weight         1476.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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'
N N 0.0044 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0078 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -1.1429 0.9283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6942 1.4035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1177 0.1185 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   15.863(3)
_cell_length_b                   46.338(9)
_cell_length_c                   15.906(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11692(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    111655
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             5872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.610
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32247
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.754
_diffrn_reflns_theta_max         20.898
_diffrn_reflns_theta_full        20.898
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4864
_reflns_number_gt                1922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4864
_refine_ls_number_parameters     346
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.000000 0.49899(2) 0.250000 0.0538(3) Uani 1 2 d S TU P . .
O1 O 0.4561(6) 0.6859(2) 0.3748(7) 0.121(4) Uani 1 1 d . . . . .
H1X H 0.507105 0.684015 0.387912 0.182 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6809(2) 0.52056(6) 0.4709(2) 0.0808(10) Uani 1 1 d . . . . .
C1 C 0.8099(8) 0.5446(2) 0.1968(7) 0.053(3) Uani 1 1 d . . . . .
H1 H 0.839126 0.533672 0.155561 0.064 Uiso 1 1 calc R U . . .
N1 N 0.8545(5) 0.56188(15) 0.2477(6) 0.0468(19) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.56261(2) 0.250000 0.0478(3) Uani 1 2 d S TU P . .
I2 I 1.000000 0.62590(2) 0.250000 0.0562(3) Uani 1 2 d S TU P . .
Cl2 Cl 0.2396(3) 0.61888(10) 0.4040(3) 0.1186(15) Uani 1 1 d . . . . .
C2 C 0.7237(7) 0.5420(2) 0.2018(8) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.694300 0.529238 0.165254 0.067 Uiso 1 1 calc R U . . .
N2 N 0.4964(5) 0.56406(16) 0.5969(5) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.7242(7) 0.5768(2) 0.3125(6) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.7900(6) 0.68088(17) 0.3330(6) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.6044(5) 0.60680(16) 0.3503(5) 0.048(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3688(2) 0.63854(8) 0.5210(3) 0.0963(12) Uani 1 1 d . . . . .
C3 C 0.6804(7) 0.5582(2) 0.2610(7) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.620958 0.556478 0.266072 0.063 Uiso 1 1 calc R U . . .
N5 N 0.7280(7) 0.6921(2) 0.3789(7) 0.074(3) Uani 1 1 d . . . . .
C5 C 0.8114(8) 0.57785(19) 0.3024(7) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.842184 0.590850 0.336926 0.060 Uiso 1 1 calc R U . . .
N6 N 0.6616(7) 0.6759(2) 0.3659(7) 0.073(3) Uani 1 1 d . . . . .
C6 C 0.6820(6) 0.5939(2) 0.3792(6) 0.046(3) Uani 1 1 d . . . . .
H6A H 0.669751 0.581150 0.427692 0.056 Uiso 1 1 calc R U . . .
H6AB H 0.720646 0.609260 0.398634 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4823(6) 0.5669(2) 0.4243(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.476626 0.567488 0.364867 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4543(7) 0.5436(2) 0.4685(8) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.428500 0.527901 0.439800 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4631(7) 0.5426(2) 0.5522(8) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.444588 0.525870 0.581160 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5187(6) 0.5893(2) 0.4667(8) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.5251(6) 0.5868(2) 0.5539(7) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.551212 0.602006 0.584326 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5520(7) 0.6161(2) 0.4218(7) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.504318 0.627966 0.401526 0.068 Uiso 1 1 calc R U . . .
H12B H 0.585958 0.627848 0.461160 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6202(7) 0.6305(2) 0.2909(7) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.565531 0.639986 0.279106 0.068 Uiso 1 1 calc R U . . .
H13B H 0.640062 0.621915 0.237514 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7638(7) 0.6572(2) 0.2943(7) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.796459 0.645136 0.258511 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6810(8) 0.6533(2) 0.3153(7) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.8736(8) 0.6942(2) 0.3354(7) 0.062(3) Uani 1 1 d . . . . .
H16A H 0.914860 0.680974 0.309147 0.074 Uiso 1 1 calc R U . . .
H16B H 0.890501 0.697054 0.394762 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8767(8) 0.7227(2) 0.2908(9) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.8805(8) 0.7240(2) 0.2036(9) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.8874(8) 0.6987(2) 0.1518(9) 0.068(4) Uani 1 1 d . . . . .
H19 H 0.891811 0.680380 0.178484 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8880(8) 0.6997(2) 0.0682(9) 0.069(4) Uani 1 1 d . . . . .
H20 H 0.895807 0.682530 0.036670 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8771(8) 0.7260(2) 0.0265(9) 0.072(4) Uani 1 1 d . . . . .
H21 H 0.875112 0.726506 -0.033126 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8693(8) 0.7511(3) 0.0716(7) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.859562 0.768729 0.042751 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8755(7) 0.7512(3) 0.1610(7) 0.062(3) Uani 1 1 d . . . . .
C24 C 0.3531(12) 0.7204(3) 0.3358(11) 0.131(7) Uani 1 1 d . . . . .
H24A H 0.353389 0.738587 0.304212 0.197 Uiso 1 1 calc R U . . .
H24B H 0.318987 0.722715 0.386719 0.197 Uiso 1 1 calc R U . . .
H24C H 0.329060 0.705091 0.300777 0.197 Uiso 1 1 calc R U . . .
C25 C 0.4406(11) 0.7127(3) 0.3594(12) 0.120(6) Uani 1 1 d . . . . .
H25A H 0.478400 0.718980 0.313429 0.144 Uiso 1 1 calc R U . . .
H25B H 0.455930 0.723997 0.410000 0.144 Uiso 1 1 calc R U . . .
C26 C 0.2963(7) 0.6492(2) 0.4399(6) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.256676 0.663790 0.462199 0.067 Uiso 1 1 calc R U . . .
H26B H 0.327723 0.657922 0.392545 0.067 Uiso 1 1 calc R U . . .
C27 C 0.750000 0.500000 0.4086(10) 0.067(5) Uani 1 2 d S T P . .
H27A H 0.783115 0.513047 0.371979 0.080 Uiso 0.5 1 calc R U P . .
H27B H 0.716887 0.486954 0.371974 0.080 Uiso 0.5 1 calc R U 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
I1 Cd1 2.9480(14) . ?
O1 C25 1.287(15) . ?
O1 H1X 0.8400 . ?
Cl1 C27 1.759(9) . ?
C1 N1 1.340(12) . ?
C1 C2 1.374(13) . ?
C1 H1 0.9500 . ?
N1 C5 1.331(12) . ?
N1 Cd1 2.309(8) . ?
Cd1 N2 2.437(8) 12_755 ?
Cd1 N2 2.437(8) 10_656 ?
Cd1 I2 2.9330(14) . ?
Cl2 C26 1.763(10) . ?
C2 C3 1.388(14) . ?
C2 H2 0.9500 . ?
N2 C7 1.330(12) . ?
N2 C11 1.335(12) . ?
C4 C3 1.376(13) . ?
C4 C5 1.394(13) . ?
C4 C6 1.483(13) . ?
N4 C14 1.327(12) . ?
N4 N5 1.331(12) . ?
N4 C16 1.463(13) . ?
N3 C6 1.444(11) . ?
N3 C13 1.470(12) . ?
N3 C12 1.474(12) . ?
Cl3 C26 1.797(10) . ?
C3 H3 0.9500 . ?
N5 N6 1.312(12) . ?
C5 H5 0.9500 . ?
N6 C15 1.355(13) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C9 C8 1.363(14) . ?
C9 C10 1.369(14) . ?
C9 H9 0.9500 . ?
C8 C7 1.340(15) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.397(14) . ?
C10 C12 1.523(13) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.482(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.367(13) . ?
C14 H14 0.9500 . ?
C16 C17 1.500(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.390(16) . ?
C17 C23 1.430(15) 8_465 ?
C18 C23 1.433(15) . ?
C18 C19 1.439(15) . ?
C19 C20 1.331(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.424(15) . ?
C22 H22 0.9500 . ?
C24 C25 1.48(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C25 O1 H1X 109.5 . . ?
N1 C1 C2 122.9(10) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C5 N1 C1 117.1(9) . . ?
C5 N1 Cd1 119.7(7) . . ?
C1 N1 Cd1 123.1(7) . . ?
N1 Cd1 N1 178.3(3) 3_755 . ?
N1 Cd1 N2 89.6(3) 3_755 12_755 ?
N1 Cd1 N2 90.4(3) . 12_755 ?
N1 Cd1 N2 90.4(3) 3_755 10_656 ?
N1 Cd1 N2 89.6(3) . 10_656 ?
N2 Cd1 N2 176.8(3) 12_755 10_656 ?
N1 Cd1 I2 90.83(17) 3_755 . ?
N1 Cd1 I2 90.83(17) . . ?
N2 Cd1 I2 88.42(17) 12_755 . ?
N2 Cd1 I2 88.42(17) 10_656 . ?
N1 Cd1 I1 89.17(17) 3_755 . ?
N1 Cd1 I1 89.17(17) . . ?
N2 Cd1 I1 91.58(17) 12_755 . ?
N2 Cd1 I1 91.58(17) 10_656 . ?
I2 Cd1 I1 180.0 . . ?
C1 C2 C3 118.9(10) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C7 N2 C11 116.8(10) . . ?
C7 N2 Cd1 121.5(7) . 10_556 ?
C11 N2 Cd1 121.7(7) . 10_556 ?
C3 C4 C5 117.0(10) . . ?
C3 C4 C6 122.1(10) . . ?
C5 C4 C6 120.8(10) . . ?
C14 N4 N5 110.3(10) . . ?
C14 N4 C16 130.2(10) . . ?
N5 N4 C16 119.3(9) . . ?
C6 N3 C13 111.7(8) . . ?
C6 N3 C12 110.8(8) . . ?
C13 N3 C12 112.0(8) . . ?
C4 C3 C2 119.6(11) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N6 N5 N4 106.4(9) . . ?
N1 C5 C4 124.4(10) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N5 N6 C15 110.7(10) . . ?
N3 C6 C4 112.2(9) . . ?
N3 C6 H6A 109.2 . . ?
C4 C6 H6A 109.2 . . ?
N3 C6 H6AB 109.2 . . ?
C4 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C8 C9 C10 119.1(11) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C7 C8 C9 120.3(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N2 C7 C8 123.3(10) . . ?
N2 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C10 C11 117.1(10) . . ?
C9 C10 C12 122.3(11) . . ?
C11 C10 C12 120.6(10) . . ?
N2 C11 C10 123.4(10) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3 C12 C10 108.7(9) . . ?
N3 C12 H12A 109.9 . . ?
C10 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C10 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C15 118.4(9) . . ?
N3 C13 H13A 107.7 . . ?
C15 C13 H13A 107.7 . . ?
N3 C13 H13B 107.7 . . ?
C15 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
N4 C14 C15 107.2(10) . . ?
N4 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N6 C15 C14 105.2(10) . . ?
N6 C15 C13 123.9(11) . . ?
C14 C15 C13 130.9(10) . . ?
N4 C16 C17 112.9(10) . . ?
N4 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C23 119.9(12) . 8_465 ?
C18 C17 C16 120.7(12) . . ?
C23 C17 C16 119.3(13) 8_465 . ?
C17 C18 C23 120.5(11) . . ?
C17 C18 C19 122.7(13) . . ?
C23 C18 C19 116.8(13) . . ?
C20 C19 C18 122.8(12) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 120.4(12) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.1(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.3(13) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C17 122.6(12) . 8_465 ?
C22 C23 C18 118.2(12) . . ?
C17 C23 C18 119.2(11) 8_465 . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C24 117.4(15) . . ?
O1 C25 H25A 108.0 . . ?
C24 C25 H25A 108.0 . . ?
O1 C25 H25B 108.0 . . ?
C24 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
Cl2 C26 Cl3 110.0(6) . . ?
Cl2 C26 H26A 109.7 . . ?
Cl3 C26 H26A 109.7 . . ?
Cl2 C26 H26B 109.7 . . ?
Cl3 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
Cl1 C27 Cl1 111.3(9) . 2_665 ?
Cl1 C27 H27A 109.4 . . ?
Cl1 C27 H27A 109.4 2_665 . ?
Cl1 C27 H27B 109.4 . . ?
Cl1 C27 H27B 109.4 2_665 . ?
H27A C27 H27B 108.0 . . ?

_refine_diff_density_max         3.020
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.218


