# 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_thin
_database_code_depnum_ccdc_archive 'CCDC 2077167'
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            'C62 H74 Cd I2 N12 O4'
_chemical_formula_weight         1417.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8063(5)
_cell_length_b                   12.9690(7)
_cell_length_c                   13.7245(7)
_cell_angle_alpha                78.872(3)
_cell_angle_beta                 75.038(3)
_cell_angle_gamma                81.056(3)
_cell_volume                     1644.27(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.324
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51790
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         28.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7979
_reflns_number_gt                5669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0833P)²+6.6733P] 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         7979
_refine_ls_number_parameters     506
_refine_ls_number_restraints     640
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.087
_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 1.10493(4) 0.70870(3) 0.93934(3) 0.04048(14) Uani 1 1 d . U . . .
N1 N 0.7863(5) 0.5673(4) 0.9464(4) 0.0360(9) Uani 1 1 d . U . . .
Cd1 Cd 1.000000 0.500000 1.000000 0.03020(14) Uani 1 2 d S U P . .
N3 N 0.1250(5) 0.4474(4) 0.8324(3) 0.0367(10) Uani 1 1 d . U . . .
N2 N 0.5072(5) 0.5809(4) 0.7014(3) 0.0340(9) Uani 1 1 d . U . . .
N4 N 0.5275(5) 0.8031(4) 0.4999(4) 0.0425(11) Uani 1 1 d . U . . .
N5 N 0.4370(6) 0.8878(4) 0.4865(4) 0.0431(11) Uani 1 1 d . U . . .
C5 C 0.7500(6) 0.5282(4) 0.8739(4) 0.0355(11) Uani 1 1 d . U . . .
H5 H 0.817096 0.478023 0.839704 0.043 Uiso 1 1 calc R U . . .
N6 N 0.3500(5) 0.8966(4) 0.5781(4) 0.0366(9) Uani 1 1 d . U . . .
C6 C 0.6221(5) 0.5557(4) 0.8454(4) 0.0334(10) Uani 1 1 d . U . . .
C9 C 0.6901(6) 0.6400(5) 0.9926(4) 0.0407(12) Uani 1 1 d . U . . .
H9 H 0.713450 0.671430 1.042372 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5591(7) 0.6702(5) 0.9700(5) 0.0454(13) Uani 1 1 d . U . . .
H8 H 0.493118 0.720338 1.005037 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5242(6) 0.6275(5) 0.8966(4) 0.0413(12) Uani 1 1 d . U . . .
H7 H 0.433687 0.647143 0.881243 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5899(6) 0.5065(4) 0.7643(4) 0.0362(11) Uani 1 1 d . U . . .
H10A H 0.680260 0.480162 0.719994 0.043 Uiso 1 1 calc R U . . .
H10B H 0.536491 0.445182 0.797377 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4537(6) 0.5278(5) 0.6364(4) 0.0378(11) Uani 1 1 d . U . . .
H11A H 0.532335 0.480221 0.601476 0.045 Uiso 1 1 calc R U . . .
H11B H 0.420208 0.581415 0.583283 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3343(6) 0.4645(5) 0.6954(4) 0.0360(11) Uani 1 1 d . U . . .
C13 C 0.3172(7) 0.3710(5) 0.6682(5) 0.0477(13) Uani 1 1 d . U . . .
H13 H 0.384120 0.343212 0.613358 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2022(8) 0.3187(6) 0.7213(5) 0.0523(15) Uani 1 1 d . U . . .
H14 H 0.187221 0.255517 0.702169 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1080(7) 0.3587(5) 0.8032(5) 0.0454(13) Uani 1 1 d . U . . .
H15 H 0.028853 0.321898 0.839665 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2354(6) 0.4990(5) 0.7780(4) 0.0359(11) Uani 1 1 d . U . . .
H16 H 0.246587 0.563212 0.797247 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5912(6) 0.6642(5) 0.6386(4) 0.0381(11) Uani 1 1 d . U . . .
H17A H 0.658066 0.635772 0.579951 0.046 Uiso 1 1 calc R U . . .
H17B H 0.647755 0.686237 0.679609 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4997(6) 0.7584(5) 0.5996(4) 0.0371(11) Uani 1 1 d . U . . .
C19 C 0.3852(6) 0.8178(5) 0.6500(4) 0.0388(12) Uani 1 1 d . U . . .
H19 H 0.340075 0.806049 0.720706 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2434(6) 0.9892(5) 0.5902(5) 0.0388(11) Uani 1 1 d . U . . .
H20A H 0.290778 1.053800 0.559219 0.047 Uiso 1 1 calc R U . . .
H20B H 0.206022 0.991738 0.664012 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0048(6) 0.9492(4) 0.6014(4) 0.0376(12) Uani 1 1 d . U . . .
C22 C 0.1193(6) 0.9911(4) 0.5427(4) 0.0369(11) Uani 1 1 d . U . . .
C23 C 0.1271(6) 1.0409(4) 0.4412(4) 0.0373(11) Uani 1 1 d . U . . .
C24 C 0.2539(6) 1.0811(5) 0.3770(5) 0.0438(13) Uani 1 1 d . U . . .
H24 H 0.336595 1.072958 0.402841 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2580(7) 1.1306(5) 0.2800(5) 0.0501(14) Uani 1 1 d . U . . .
H25 H 0.343495 1.156389 0.239018 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1376(7) 1.1445(6) 0.2388(5) 0.0530(15) Uani 1 1 d . U . . .
H26 H 0.141961 1.180451 0.171071 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0157(7) 1.1067(5) 0.2956(5) 0.0459(14) Uani 1 1 d . U . . .
H27 H -0.064833 1.117150 0.267042 0.055 Uiso 1 1 calc R U . . .
O1B O 0.1723(14) 1.0261(12) 0.9121(10) 0.135(3) Uani 0.680(9) 1 d D U P A -1
C1B C 0.237(2) 1.035(2) 0.8049(10) 0.119(3) Uani 0.680(9) 1 d D U P A -1
H1BA H 0.194203 1.099637 0.767462 0.142 Uiso 0.680(9) 1 calc R U P A -1
H1BB H 0.222270 0.973077 0.778174 0.142 Uiso 0.680(9) 1 calc R U P A -1
C3B C 0.401(2) 1.0965(18) 0.8778(13) 0.136(3) Uani 0.680(9) 1 d D U P A -1
H3BA H 0.491241 1.074040 0.900206 0.164 Uiso 0.680(9) 1 calc R U P A -1
H3BB H 0.389838 1.174430 0.858594 0.164 Uiso 0.680(9) 1 calc R U P A -1
C2B C 0.395(2) 1.040(2) 0.7901(13) 0.131(3) Uani 0.680(9) 1 d D U P A -1
H2B1 H 0.434755 1.081640 0.722748 0.157 Uiso 0.680(9) 1 calc R U P A -1
H2B2 H 0.447519 0.968739 0.795492 0.157 Uiso 0.680(9) 1 calc R U P A -1
C4B C 0.2735(18) 1.0571(19) 0.9597(10) 0.135(3) Uani 0.680(9) 1 d D U P A -1
H4B1 H 0.306020 0.995773 1.006764 0.162 Uiso 0.680(9) 1 calc R U P A -1
H4B2 H 0.226526 1.113787 1.000093 0.162 Uiso 0.680(9) 1 calc R U P A -1
O1C O 0.372(4) 1.054(2) 0.815(2) 0.132(3) Uani 0.320(9) 1 d D U P A -2
C1C C 0.419(4) 0.976(3) 0.895(3) 0.131(4) Uani 0.320(9) 1 d D U P A -2
H1CA H 0.374461 0.993940 0.963410 0.158 Uiso 0.320(9) 1 calc R U P A -2
H1CB H 0.523858 0.967969 0.884124 0.158 Uiso 0.320(9) 1 calc R U P A -2
C2C C 0.367(4) 0.875(2) 0.880(3) 0.125(5) Uani 0.320(9) 1 d D U P A -2
H2CA H 0.422396 0.849515 0.815805 0.150 Uiso 0.320(9) 1 calc R U P A -2
H2CB H 0.371023 0.816932 0.938383 0.150 Uiso 0.320(9) 1 calc R U P A -2
C3C C 0.215(3) 0.917(3) 0.875(3) 0.116(4) Uani 0.320(9) 1 d D U P A -2
H3CA H 0.152614 0.920977 0.943659 0.139 Uiso 0.320(9) 1 calc R U P A -2
H3CB H 0.174962 0.873935 0.839224 0.139 Uiso 0.320(9) 1 calc R U P A -2
C4C C 0.234(4) 1.028(3) 0.813(3) 0.121(3) Uani 0.320(9) 1 d D U P A -2
H4CA H 0.229312 1.028920 0.741560 0.145 Uiso 0.320(9) 1 calc R U P A -2
H4CB H 0.158520 1.080239 0.843042 0.145 Uiso 0.320(9) 1 calc R U P A -2
O1A O 0.2753(19) 0.6706(17) 0.4312(18) 0.098(4) Uani 0.334(9) 1 d D U P B -3
C1A C 0.273(2) 0.759(3) 0.350(2) 0.107(4) Uani 0.334(9) 1 d D U P B -3
H1AA H 0.346690 0.745485 0.288299 0.128 Uiso 0.334(9) 1 calc R U P B -3
H1AB H 0.290072 0.823933 0.371506 0.128 Uiso 0.334(9) 1 calc R U P B -3
C2A C 0.124(3) 0.771(3) 0.331(2) 0.109(4) Uani 0.334(9) 1 d D U P B -3
H2AA H 0.089363 0.845524 0.309355 0.131 Uiso 0.334(9) 1 calc R U P B -3
H2AB H 0.120063 0.728236 0.278970 0.131 Uiso 0.334(9) 1 calc R U P B -3
C3A C 0.0406(19) 0.727(2) 0.437(2) 0.099(4) Uani 0.334(9) 1 d D U P B -3
H3AA H -0.018632 0.673696 0.431797 0.118 Uiso 0.334(9) 1 calc R U P B -3
H3AB H -0.023299 0.784499 0.468514 0.118 Uiso 0.334(9) 1 calc R U P B -3
C4A C 0.142(2) 0.675(2) 0.5057(17) 0.093(4) Uani 0.334(9) 1 d D U P B -3
H4AA H 0.141375 0.718470 0.557425 0.112 Uiso 0.334(9) 1 calc R U P B -3
H4AB H 0.118411 0.603112 0.540306 0.112 Uiso 0.334(9) 1 calc R U P B -3
O1D O 0.2069(13) 0.6066(12) 0.4983(13) 0.084(3) Uani 0.413(8) 1 d D U P C 4
C2D C -0.028(2) 0.5560(16) 0.578(2) 0.095(4) Uani 0.413(8) 1 d D U P C 4
H2DA H -0.113355 0.553127 0.552926 0.114 Uiso 0.413(8) 1 calc R U P C 4
H2DB H -0.028402 0.503120 0.640268 0.114 Uiso 0.413(8) 1 calc R U P C 4
C3D C -0.0220(18) 0.6666(16) 0.598(2) 0.095(4) Uani 0.413(8) 1 d D U P C 4
H3DA H -0.059866 0.671612 0.670909 0.114 Uiso 0.413(8) 1 calc R U P C 4
H3DB H -0.077605 0.720272 0.557083 0.114 Uiso 0.413(8) 1 calc R U P C 4
C4D C 0.1352(17) 0.6821(18) 0.564(2) 0.090(4) Uani 0.413(8) 1 d D U P C 4
H4DA H 0.147263 0.754924 0.527581 0.108 Uiso 0.413(8) 1 calc R U P C 4
H4DB H 0.175894 0.671395 0.624931 0.108 Uiso 0.413(8) 1 calc R U P C 4
C1D C 0.1074(18) 0.5367(16) 0.4954(19) 0.090(4) Uani 0.413(8) 1 d D U P C 4
H1DA H 0.149130 0.462175 0.508040 0.108 Uiso 0.413(8) 1 calc R U P C 4
H1DB H 0.085288 0.550556 0.427339 0.108 Uiso 0.413(8) 1 calc R U P C 4
O1E O 0.318(2) 0.788(2) 0.2926(18) 0.112(4) Uani 0.332(9) 1 d D U P D 5
C2E C 0.106(3) 0.852(3) 0.216(2) 0.116(5) Uani 0.332(9) 1 d D U P D 5
H2EA H 0.024364 0.821665 0.207164 0.140 Uiso 0.332(9) 1 calc R U P D 5
H2EB H 0.087695 0.929211 0.213138 0.140 Uiso 0.332(9) 1 calc R U P D 5
C3E C 0.248(3) 0.814(3) 0.150(3) 0.117(5) Uani 0.332(9) 1 d D U P D 5
H3EA H 0.271046 0.872073 0.091801 0.140 Uiso 0.332(9) 1 calc R U P D 5
H3EB H 0.231454 0.754293 0.121080 0.140 Uiso 0.332(9) 1 calc R U P D 5
C4E C 0.384(3) 0.779(3) 0.187(2) 0.111(5) Uani 0.332(9) 1 d D U P D 5
H4EA H 0.423357 0.705494 0.177940 0.133 Uiso 0.332(9) 1 calc R U P D 5
H4EB H 0.457600 0.827507 0.156360 0.133 Uiso 0.332(9) 1 calc R U P D 5
C1E C 0.166(2) 0.794(4) 0.307(2) 0.114(5) Uani 0.332(9) 1 d D U P D 5
H1EA H 0.118824 0.828825 0.366493 0.136 Uiso 0.332(9) 1 calc R U P D 5
H1EB H 0.138960 0.720584 0.322800 0.136 Uiso 0.332(9) 1 calc R U P D 5


_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 2.9379(4) . ?
N1 C5 1.345(7) . ?
N1 C9 1.352(7) . ?
N1 Cd1 2.382(5) . ?
Cd1 N3 2.480(5) 2_667 ?
Cd1 N3 2.480(5) 1_655 ?
N3 C15 1.335(8) . ?
N3 C16 1.338(7) . ?
N2 C10 1.460(6) . ?
N2 C11 1.462(7) . ?
N2 C17 1.462(7) . ?
N4 N5 1.316(7) . ?
N4 C18 1.353(7) . ?
N5 N6 1.339(7) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
N6 C19 1.347(7) . ?
N6 C20 1.470(7) . ?
C6 C7 1.381(8) . ?
C6 C10 1.505(8) . ?
C9 C8 1.379(8) . ?
C9 H9 0.9500 . ?
C8 C7 1.375(9) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.501(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(9) . ?
C12 C16 1.386(8) . ?
C13 C14 1.373(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.496(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.368(8) . ?
C19 H19 0.9500 . ?
C20 C22 1.517(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.399(8) . ?
C21 C23 1.442(8) 2_576 ?
C21 C27 1.443(8) 2_576 ?
C22 C23 1.406(8) . ?
C23 C24 1.433(8) . ?
C24 C25 1.355(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O1B C1B 1.433(10) . ?
O1B C4B 1.461(9) . ?
C1B C2B 1.518(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C3B C4B 1.532(10) . ?
C3B C2B 1.542(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O1C C4C 1.445(10) . ?
O1C C1C 1.461(10) . ?
C1C C2C 1.542(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.528(10) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.529(10) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
O1A C1A 1.435(10) . ?
O1A C4A 1.439(10) . ?
C1A C2A 1.537(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.529(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.532(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1D C4D 1.441(9) . ?
O1D C1D 1.444(9) . ?
C2D C3D 1.523(10) . ?
C2D C1D 1.526(10) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.524(10) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
O1E C4E 1.442(10) . ?
O1E C1E 1.447(10) . ?
C2E C3E 1.519(10) . ?
C2E C1E 1.521(10) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.520(10) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 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
C5 N1 C9 116.4(5) . . ?
C5 N1 Cd1 121.3(4) . . ?
C9 N1 Cd1 122.1(4) . . ?
N1 Cd1 N1 180.00(9) . 2_767 ?
N1 Cd1 N3 86.47(15) . 2_667 ?
N1 Cd1 N3 93.53(15) 2_767 2_667 ?
N1 Cd1 N3 93.53(15) . 1_655 ?
N1 Cd1 N3 86.47(15) 2_767 1_655 ?
N3 Cd1 N3 180.0 2_667 1_655 ?
N1 Cd1 I1 88.43(11) . 2_767 ?
N1 Cd1 I1 91.57(11) 2_767 2_767 ?
N3 Cd1 I1 91.80(11) 2_667 2_767 ?
N3 Cd1 I1 88.20(11) 1_655 2_767 ?
N1 Cd1 I1 91.57(11) . . ?
N1 Cd1 I1 88.43(11) 2_767 . ?
N3 Cd1 I1 88.20(11) 2_667 . ?
N3 Cd1 I1 91.80(11) 1_655 . ?
I1 Cd1 I1 180.0 2_767 . ?
C15 N3 C16 117.6(5) . . ?
C15 N3 Cd1 123.6(4) . 1_455 ?
C16 N3 Cd1 117.3(4) . 1_455 ?
C10 N2 C11 111.8(5) . . ?
C10 N2 C17 110.9(4) . . ?
C11 N2 C17 109.9(4) . . ?
N5 N4 C18 109.8(5) . . ?
N4 N5 N6 106.7(4) . . ?
N1 C5 C6 124.8(5) . . ?
N1 C5 H5 117.6 . . ?
C6 C5 H5 117.6 . . ?
N5 N6 C19 110.8(5) . . ?
N5 N6 C20 119.8(4) . . ?
C19 N6 C20 129.1(5) . . ?
C7 C6 C5 117.2(5) . . ?
C7 C6 C10 121.6(5) . . ?
C5 C6 C10 121.1(5) . . ?
N1 C9 C8 122.3(5) . . ?
N1 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C7 C8 C9 119.9(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N2 C10 C6 112.4(5) . . ?
N2 C10 H10A 109.1 . . ?
C6 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C6 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C12 112.6(4) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C16 117.6(6) . . ?
C13 C12 C11 121.4(5) . . ?
C16 C12 C11 121.1(5) . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.0(6) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N3 C16 C12 123.9(5) . . ?
N3 C16 H16 118.0 . . ?
C12 C16 H16 118.0 . . ?
N2 C17 C18 112.0(4) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N4 C18 C19 107.5(5) . . ?
N4 C18 C17 121.7(5) . . ?
C19 C18 C17 130.8(5) . . ?
N6 C19 C18 105.3(5) . . ?
N6 C19 H19 127.4 . . ?
C18 C19 H19 127.4 . . ?
N6 C20 C22 114.8(5) . . ?
N6 C20 H20A 108.6 . . ?
C22 C20 H20A 108.6 . . ?
N6 C20 H20B 108.6 . . ?
C22 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C23 120.0(5) . 2_576 ?
C22 C21 C27 122.4(5) . 2_576 ?
C23 C21 C27 117.6(5) 2_576 2_576 ?
C21 C22 C23 120.4(5) . . ?
C21 C22 C20 120.1(5) . . ?
C23 C22 C20 119.3(5) . . ?
C22 C23 C24 122.3(5) . . ?
C22 C23 C21 119.5(5) . 2_576 ?
C24 C23 C21 118.2(5) . 2_576 ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C21 121.7(6) . 2_576 ?
C26 C27 H27 119.1 . . ?
C21 C27 H27 119.1 2_576 . ?
C1B O1B C4B 106.5(9) . . ?
O1B C1B C2B 108.3(9) . . ?
O1B C1B H1BA 110.0 . . ?
C2B C1B H1BA 110.0 . . ?
O1B C1B H1BB 110.0 . . ?
C2B C1B H1BB 110.0 . . ?
H1BA C1B H1BB 108.4 . . ?
C4B C3B C2B 100.3(8) . . ?
C4B C3B H3BA 111.7 . . ?
C2B C3B H3BA 111.7 . . ?
C4B C3B H3BB 111.7 . . ?
C2B C3B H3BB 111.7 . . ?
H3BA C3B H3BB 109.5 . . ?
C1B C2B C3B 103.5(11) . . ?
C1B C2B H2B1 111.1 . . ?
C3B C2B H2B1 111.1 . . ?
C1B C2B H2B2 111.1 . . ?
C3B C2B H2B2 111.1 . . ?
H2B1 C2B H2B2 109.0 . . ?
O1B C4B C3B 110.2(9) . . ?
O1B C4B H4B1 109.6 . . ?
C3B C4B H4B1 109.6 . . ?
O1B C4B H4B2 109.6 . . ?
C3B C4B H4B2 109.6 . . ?
H4B1 C4B H4B2 108.1 . . ?
C4C O1C C1C 105.9(9) . . ?
O1C C1C C2C 101.4(8) . . ?
O1C C1C H1CA 111.5 . . ?
C2C C1C H1CA 111.5 . . ?
O1C C1C H1CB 111.5 . . ?
C2C C1C H1CB 111.5 . . ?
H1CA C1C H1CB 109.3 . . ?
C3C C2C C1C 99.6(19) . . ?
C3C C2C H2CA 111.9 . . ?
C1C C2C H2CA 111.9 . . ?
C3C C2C H2CB 111.9 . . ?
C1C C2C H2CB 111.9 . . ?
H2CA C2C H2CB 109.6 . . ?
C2C C3C C4C 101.5(9) . . ?
C2C C3C H3CA 111.5 . . ?
C4C C3C H3CA 111.5 . . ?
C2C C3C H3CB 111.5 . . ?
C4C C3C H3CB 111.5 . . ?
H3CA C3C H3CB 109.3 . . ?
O1C C4C C3C 108.1(11) . . ?
O1C C4C H4CA 110.1 . . ?
C3C C4C H4CA 110.1 . . ?
O1C C4C H4CB 110.1 . . ?
C3C C4C H4CB 110.1 . . ?
H4CA C4C H4CB 108.4 . . ?
C1A O1A C4A 109.6(10) . . ?
O1A C1A C2A 105.0(15) . . ?
O1A C1A H1AA 110.7 . . ?
C2A C1A H1AA 110.7 . . ?
O1A C1A H1AB 110.7 . . ?
C2A C1A H1AB 110.7 . . ?
H1AA C1A H1AB 108.8 . . ?
C3A C2A C1A 99.8(8) . . ?
C3A C2A H2AA 111.8 . . ?
C1A C2A H2AA 111.8 . . ?
C3A C2A H2AB 111.8 . . ?
C1A C2A H2AB 111.8 . . ?
H2AA C2A H2AB 109.5 . . ?
C2A C3A C4A 110.7(9) . . ?
C2A C3A H3AA 109.5 . . ?
C4A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?
O1A C4A C3A 100.7(12) . . ?
O1A C4A H4AA 111.6 . . ?
C3A C4A H4AA 111.6 . . ?
O1A C4A H4AB 111.6 . . ?
C3A C4A H4AB 111.6 . . ?
H4AA C4A H4AB 109.4 . . ?
C4D O1D C1D 108.9(9) . . ?
C3D C2D C1D 103.6(16) . . ?
C3D C2D H2DA 111.0 . . ?
C1D C2D H2DA 111.0 . . ?
C3D C2D H2DB 111.0 . . ?
C1D C2D H2DB 111.0 . . ?
H2DA C2D H2DB 109.0 . . ?
C2D C3D C4D 104.6(16) . . ?
C2D C3D H3DA 110.8 . . ?
C4D C3D H3DA 110.8 . . ?
C2D C3D H3DB 110.8 . . ?
C4D C3D H3DB 110.8 . . ?
H3DA C3D H3DB 108.9 . . ?
O1D C4D C3D 108.5(12) . . ?
O1D C4D H4DA 110.0 . . ?
C3D C4D H4DA 110.0 . . ?
O1D C4D H4DB 110.0 . . ?
C3D C4D H4DB 110.0 . . ?
H4DA C4D H4DB 108.4 . . ?
O1D C1D C2D 108.6(12) . . ?
O1D C1D H1DA 110.0 . . ?
C2D C1D H1DA 110.0 . . ?
O1D C1D H1DB 110.0 . . ?
C2D C1D H1DB 110.0 . . ?
H1DA C1D H1DB 108.4 . . ?
C4E O1E C1E 108.3(10) . . ?
C3E C2E C1E 86(3) . . ?
C3E C2E H2EA 114.3 . . ?
C1E C2E H2EA 114.3 . . ?
C3E C2E H2EB 114.3 . . ?
C1E C2E H2EB 114.3 . . ?
H2EA C2E H2EB 111.5 . . ?
C2E C3E C4E 125(3) . . ?
C2E C3E H3EA 106.2 . . ?
C4E C3E H3EA 106.2 . . ?
C2E C3E H3EB 106.2 . . ?
C4E C3E H3EB 106.2 . . ?
H3EA C3E H3EB 106.4 . . ?
O1E C4E C3E 95(2) . . ?
O1E C4E H4EA 112.7 . . ?
C3E C4E H4EA 112.7 . . ?
O1E C4E H4EB 112.7 . . ?
C3E C4E H4EB 112.7 . . ?
H4EA C4E H4EB 110.2 . . ?
O1E C1E C2E 116(2) . . ?
O1E C1E H1EA 108.3 . . ?
C2E C1E H1EA 108.3 . . ?
O1E C1E H1EB 108.3 . . ?
C2E C1E H1EB 108.3 . . ?
H1EA C1E H1EB 107.4 . . ?

_refine_diff_density_max         3.074
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.149


