# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_SDECD_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2103330'
loop_
_audit_author_name
_audit_author_address
'Sanjit Dey'
;IISER pune
India
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C29H31CdI2N6O4
_chemical_formula_sum            C29H31CdI2N6O4
_chemical_formula_weight         893.81

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.826(3)
_cell_length_b                   13.826(3)
_cell_length_c                   37.353(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7140(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.00

_exptl_crystal_description       squereshape
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             3464.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.380
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4505
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95377
_diffrn_reflns_av_unetI/netI     0.1795
_diffrn_reflns_av_R_equivalents  0.3513
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         28.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8900
_reflns_number_gt                5190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    1.000

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0680P)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_abs_structure_details 
;
 Flack x determined using 1563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8900
_refine_ls_number_parameters     404
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.906
_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 1.23857(5) 1.05358(7) 0.53070(2) 0.0293(2) Uani 1 1 d . . . . .
Cd1 Cd 1.14928(6) 0.98660(6) 0.58924(3) 0.0240(2) Uani 1 1 d . . . . .
O1 O 1.0979(6) 0.4875(6) 0.6433(2) 0.027(2) Uani 1 1 d . . . . .
N1 N 1.1256(7) 0.8227(7) 0.5962(3) 0.024(2) Uani 1 1 d . . . . .
C1 C 1.0754(10) 0.7699(9) 0.5726(4) 0.035(3) Uani 1 1 d . . . . .
H1 H 1.054274 0.800816 0.551257 0.042 Uiso 1 1 calc R U . . .
I2 I 1.14805(6) 1.05125(6) 0.65730(2) 0.0341(2) Uani 1 1 d . . . . .
O2 O 0.8901(6) 0.4243(6) 0.6472(2) 0.024(2) Uani 1 1 d . . . . .
N2 N 1.0154(7) 0.4686(6) 0.5924(3) 0.022(2) Uani 1 1 d . . . . .
H100 H 0.994147 0.494691 0.572412 0.027 Uiso 1 1 calc R U . . .
C2 C 1.0528(9) 0.6749(8) 0.5770(3) 0.025(3) Uani 1 1 d . . . . .
H2 H 1.014295 0.642187 0.559805 0.030 Uiso 1 1 calc R U . . .
O3 O 0.9742(6) 0.4364(7) 0.7681(2) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.9730(7) 0.2869(7) 0.6578(3) 0.024(2) Uani 1 1 d . . . . .
H3 H 1.016029 0.245986 0.649319 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0862(8) 0.6267(8) 0.6069(3) 0.018(3) Uani 1 1 d . . . . .
N4 N 0.9993(7) 0.5119(7) 0.7158(3) 0.023(2) Uani 1 1 d . . . . .
H101 H 1.020526 0.507413 0.693629 0.027 Uiso 1 1 calc R U . . .
O4 O 0.7982(6) 0.6321(7) 0.7521(2) 0.038(2) Uani 1 1 d . . . . .
C4 C 1.1393(8) 0.6789(8) 0.6313(3) 0.021(3) Uani 1 1 d . . . . .
H4 H 1.163814 0.648551 0.652234 0.025 Uiso 1 1 calc R U . . .
N5 N 0.8016(6) 0.5340(8) 0.7032(3) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.840356 0.497829 0.690208 0.033 Uiso 1 1 calc R U . . .
C5 C 1.1567(9) 0.7752(9) 0.6252(3) 0.026(3) Uani 1 1 d . . . . .
H5A H 1.192968 0.810073 0.642495 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0657(8) 0.5223(9) 0.6149(3) 0.021(3) Uani 1 1 d . . . . .
N6 N 0.5073(7) 0.5082(7) 0.6777(3) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.9935(8) 0.3656(8) 0.5998(3) 0.020(3) Uani 1 1 d . . . . .
C8 C 1.0843(10) 0.3051(10) 0.5951(4) 0.038(4) Uani 1 1 d . . . . .
H8A H 1.067935 0.236371 0.597415 0.057 Uiso 1 1 calc R U . . .
H8B H 1.131662 0.322679 0.613492 0.057 Uiso 1 1 calc R U . . .
H8C H 1.111818 0.317036 0.571335 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9144(10) 0.3355(9) 0.5741(4) 0.033(3) Uani 1 1 d . . . . .
H9A H 0.889151 0.272060 0.581151 0.049 Uiso 1 1 calc R U . . .
H9B H 0.940727 0.331813 0.549816 0.049 Uiso 1 1 calc R U . . .
H9C H 0.861977 0.383247 0.574784 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9487(8) 0.3635(8) 0.6379(3) 0.016(2) Uani 1 1 d . . . . .
C11 C 0.9307(9) 0.2683(9) 0.6934(3) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.886903 0.323163 0.699814 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8704(9) 0.1730(9) 0.6922(4) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.909554 0.121621 0.680802 0.038 Uiso 1 1 calc R U . . .
H12B H 0.856026 0.152289 0.717033 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7760(13) 0.1839(12) 0.6718(5) 0.062(5) Uani 1 1 d D . . . .
C15 C 0.719(2) 0.097(2) 0.6582(10) 0.053(11) Uani 0.5 1 d D U P . .
C16 C 1.0109(9) 0.2610(9) 0.7214(4) 0.029(3) Uani 1 1 d . . . . .
H16A H 0.981784 0.245752 0.744969 0.034 Uiso 1 1 calc R U . . .
H16B H 1.054902 0.207329 0.714955 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0692(8) 0.3542(9) 0.7245(4) 0.027(3) Uani 1 1 d . . . . .
H17A H 1.124291 0.342967 0.740961 0.032 Uiso 1 1 calc R U . . .
H17B H 1.096022 0.370512 0.700735 0.032 Uiso 1 1 calc R U . . .
C18 C 1.0123(8) 0.4376(9) 0.7379(3) 0.022(3) Uani 1 1 d . . . . .
C19 C 0.9515(9) 0.5999(9) 0.7270(4) 0.029(3) Uani 1 1 d . . . . .
H19 H 0.977258 0.619804 0.750928 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9752(11) 0.6796(10) 0.6992(4) 0.039(4) Uani 1 1 d . . . . .
H21A H 1.046064 0.689655 0.698614 0.047 Uiso 1 1 calc R U . . .
H21B H 0.954879 0.657106 0.675193 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9253(14) 0.7770(13) 0.7073(5) 0.073(6) Uani 1 1 d D U . . .
C23 C 0.908(3) 0.829(3) 0.6713(8) 0.070(9) Uani 0.5 1 d D U P . .
C24 C 1.005(6) 0.809(6) 0.739(2) 0.055(11) Uani 0.25 1 d D U P . .
C24C C 0.992(6) 0.839(5) 0.732(2) 0.055(11) Uani 0.25 1 d D U P . .
C25 C 0.8438(8) 0.5902(9) 0.7293(4) 0.025(3) Uani 1 1 d . . . . .
C26 C 0.7021(9) 0.5289(9) 0.6954(4) 0.029(3) Uani 1 1 d . . . . .
C27 C 0.6749(9) 0.4753(9) 0.6659(3) 0.032(3) Uani 1 1 d . . . . .
H27 H 0.721602 0.442660 0.651733 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5793(9) 0.4708(10) 0.6578(4) 0.037(3) Uani 1 1 d . . . . .
H28 H 0.561773 0.438491 0.636317 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5359(8) 0.5563(10) 0.7062(3) 0.029(3) Uani 1 1 d . . . . .
H29 H 0.487281 0.584345 0.720931 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6308(8) 0.5692(9) 0.7164(3) 0.025(3) Uani 1 1 d . . . . .
H30 H 0.646684 0.605024 0.737299 0.029 Uiso 1 1 calc R U . . .
C24A C 0.933(7) 0.824(8) 0.736(3) 0.055(11) Uani 0.25 1 d . U P . .
C23A C 0.946(3) 0.845(3) 0.6757(9) 0.070(9) Uani 0.5 1 d D . P . .
C15A C 0.742(2) 0.0741(16) 0.6699(9) 0.033(8) Uani 0.5 1 d D U P . .
C24B C 0.954(8) 0.815(9) 0.741(3) 0.055(11) Uani 0.25 1 d . U P . .
C14 C 0.7021(14) 0.2367(14) 0.6983(7) 0.093(8) Uani 1 1 d . . . . .
H14A H 0.645059 0.257832 0.684871 0.140 Uiso 1 1 calc R U . . .
H14B H 0.733712 0.292971 0.709152 0.140 Uiso 1 1 calc R U . . .
H14C H 0.682301 0.191564 0.717180 0.140 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
I1 Cd1 2.6764(14) . ?
Cd1 N6 2.276(10) 5_656 ?
Cd1 N1 2.304(10) . ?
Cd1 I2 2.6948(15) . ?
O1 C6 1.246(14) . ?
N1 C5 1.337(16) . ?
N1 C1 1.339(16) . ?
C1 C2 1.360(17) . ?
C1 H1 0.9500 . ?
O2 C10 1.218(13) . ?
N2 C6 1.320(15) . ?
N2 C7 1.481(14) . ?
N2 H100 0.8800 . ?
C2 C3 1.380(16) . ?
C2 H2 0.9500 . ?
O3 C18 1.248(14) . ?
N3 C10 1.336(14) . ?
N3 C11 1.475(15) . ?
N3 H3 0.8800 . ?
C3 C4 1.375(16) . ?
C3 C6 1.502(17) . ?
N4 C18 1.329(15) . ?
N4 C19 1.447(15) . ?
N4 H101 0.8800 . ?
O4 C25 1.209(14) . ?
C4 C5 1.372(17) . ?
C4 H4 0.9500 . ?
N5 C25 1.377(16) . ?
N5 C26 1.407(15) . ?
N5 H5 0.8800 . ?
C5 H5A 0.9500 . ?
N6 C29 1.316(16) . ?
N6 C28 1.346(16) . ?
C7 C9 1.514(17) . ?
C7 C8 1.519(17) . ?
C7 C10 1.552(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.529(18) . ?
C11 C12 1.560(16) . ?
C11 H11 1.0000 . ?
C12 C13 1.52(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.528(13) . ?
C13 C15A 1.59(2) . ?
C13 C14 1.60(3) . ?
C15 C15A 0.62(4) . ?
C16 C17 1.523(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.483(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C25 1.497(17) . ?
C19 C21 1.550(18) . ?
C19 H19 1.0000 . ?
C21 C22 1.54(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24A 1.27(11) . ?
C22 C24B 1.43(12) . ?
C22 C23A 1.531(13) . ?
C22 C23 1.542(13) . ?
C22 C24C 1.56(4) . ?
C22 C24 1.69(5) . ?
C23 C23A 0.58(6) . ?
C24 C24C 0.53(12) . ?
C24 C24B 0.73(11) . ?
C24 C24A 1.02(13) . ?
C24C C24B 0.71(13) . ?
C24C C24A 0.85(12) . ?
C26 C30 1.376(17) . ?
C26 C27 1.381(17) . ?
C27 C28 1.357(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.379(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
N6 Cd1 N1 91.5(4) 5_656 . ?
N6 Cd1 I1 99.5(3) 5_656 . ?
N1 Cd1 I1 119.9(3) . . ?
N6 Cd1 I2 102.3(3) 5_656 . ?
N1 Cd1 I2 102.6(3) . . ?
I1 Cd1 I2 131.21(5) . . ?
C5 N1 C1 115.6(10) . . ?
C5 N1 Cd1 121.9(8) . . ?
C1 N1 Cd1 122.4(8) . . ?
N1 C1 C2 124.4(13) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C6 N2 C7 121.9(10) . . ?
C6 N2 H100 119.0 . . ?
C7 N2 H100 119.0 . . ?
C1 C2 C3 119.2(12) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C10 N3 C11 122.6(10) . . ?
C10 N3 H3 118.7 . . ?
C11 N3 H3 118.7 . . ?
C4 C3 C2 117.5(11) . . ?
C4 C3 C6 118.3(11) . . ?
C2 C3 C6 124.2(11) . . ?
C18 N4 C19 122.1(11) . . ?
C18 N4 H101 119.0 . . ?
C19 N4 H101 119.0 . . ?
C5 C4 C3 119.5(12) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C25 N5 C26 126.1(10) . . ?
C25 N5 H5 116.9 . . ?
C26 N5 H5 116.9 . . ?
N1 C5 C4 123.7(12) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
O1 C6 N2 120.9(11) . . ?
O1 C6 C3 118.2(11) . . ?
N2 C6 C3 120.9(11) . . ?
C29 N6 C28 114.8(11) . . ?
C29 N6 Cd1 125.2(8) . 5_646 ?
C28 N6 Cd1 119.9(9) . 5_646 ?
N2 C7 C9 107.0(10) . . ?
N2 C7 C8 109.8(10) . . ?
C9 C7 C8 111.8(11) . . ?
N2 C7 C10 105.8(9) . . ?
C9 C7 C10 106.7(10) . . ?
C8 C7 C10 115.2(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 N3 123.9(11) . . ?
O2 C10 C7 120.8(10) . . ?
N3 C10 C7 115.1(10) . . ?
N3 C11 C16 109.9(10) . . ?
N3 C11 C12 109.6(11) . . ?
C16 C11 C12 110.6(10) . . ?
N3 C11 H11 108.9 . . ?
C16 C11 H11 108.9 . . ?
C12 C11 H11 108.9 . . ?
C13 C12 C11 112.9(12) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C15 122(2) . . ?
C12 C13 C15A 100.5(16) . . ?
C15 C13 C15A 22.9(16) . . ?
C12 C13 C14 106.5(14) . . ?
C15 C13 C14 103.8(19) . . ?
C15A C13 C14 106.0(16) . . ?
C15A C15 C13 84(3) . . ?
C17 C16 C11 112.4(10) . . ?
C17 C16 H16A 109.1 . . ?
C11 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 113.7(10) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O3 C18 N4 121.1(11) . . ?
O3 C18 C17 121.1(11) . . ?
N4 C18 C17 117.7(11) . . ?
N4 C19 C25 113.3(10) . . ?
N4 C19 C21 107.9(11) . . ?
C25 C19 C21 108.2(12) . . ?
N4 C19 H19 109.1 . . ?
C25 C19 H19 109.1 . . ?
C21 C19 H19 109.1 . . ?
C22 C21 C19 113.3(12) . . ?
C22 C21 H21A 108.9 . . ?
C19 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C19 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C24A C22 C24B 14(7) . . ?
C24A C22 C23A 109(6) . . ?
C24B C22 C23A 114(5) . . ?
C24A C22 C23 121(5) . . ?
C24B C22 C23 130(6) . . ?
C23A C22 C23 22(2) . . ?
C24A C22 C21 125(5) . . ?
C24B C22 C21 112(5) . . ?
C23A C22 C21 108(2) . . ?
C23 C22 C21 108(2) . . ?
C24A C22 C24C 33(5) . . ?
C24B C22 C24C 27(5) . . ?
C23A C22 C24C 91(4) . . ?
C23 C22 C24C 111(4) . . ?
C21 C22 C24C 109(4) . . ?
C24A C22 C24 37(6) . . ?
C24B C22 C24 25(5) . . ?
C23A C22 C24 105(4) . . ?
C23 C22 C24 127(4) . . ?
C21 C22 C24 94(3) . . ?
C24C C22 C24 18(4) . . ?
C23A C23 C22 78(2) . . ?
C24C C24 C24B 67(10) . . ?
C24C C24 C24A 56(10) . . ?
C24B C24 C24A 13(10) . . ?
C24C C24 C22 66(7) . . ?
C24B C24 C22 57(10) . . ?
C24A C24 C22 49(7) . . ?
C24 C24C C24B 70(10) . . ?
C24 C24C C24A 93(10) . . ?
C24B C24C C24A 25(10) . . ?
C24 C24C C22 95(9) . . ?
C24B C24C C22 67(10) . . ?
C24A C24C C22 55(8) . . ?
O4 C25 N5 123.2(11) . . ?
O4 C25 C19 121.1(12) . . ?
N5 C25 C19 115.6(11) . . ?
C30 C26 C27 118.4(12) . . ?
C30 C26 N5 124.2(12) . . ?
C27 C26 N5 117.3(11) . . ?
C28 C27 C26 118.0(12) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N6 C28 C27 125.3(13) . . ?
N6 C28 H28 117.3 . . ?
C27 C28 H28 117.3 . . ?
N6 C29 C30 125.0(12) . . ?
N6 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C26 C30 C29 118.2(12) . . ?
C26 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C24C C24A C24 31(8) . . ?
C24C C24A C22 92(10) . . ?
C24 C24A C22 94(9) . . ?
C23 C23A C22 80(2) . . ?
C15 C15A C13 73(2) . . ?
C24C C24B C24 43(10) . . ?
C24C C24B C22 86(10) . . ?
C24 C24B C22 98(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.189

# start Validation Reply Form
_vrf_RINTA01_mo_SDECD_0m_a       
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This is due to week dirreaction of 
crystal data. Several attampts were taken to 
revole it. However this is the best data we have 
reported.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SDETRIAL_a
_database_code_depnum_ccdc_archive 'CCDC 2172105'
loop_
_audit_author_name
_audit_author_address
'Sanjit Dey'
;IISER pune
India
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.07.05 svn.r7b2821a9 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C29 H42 Cd I2 N6 O4'
_chemical_formula_sum            'C29 H42 Cd I2 N6 O4'
_chemical_formula_weight         904.915
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.78385 1.20749 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           ' P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z

_symmetry_Int_Tables_number      29
_cell_length_a                   17.103(2)
_cell_length_b                   8.573(1)
_cell_length_c                   24.367(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3572.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.408
_cell_measurement_theta_min      2.376
_exptl_absorpt_coefficient_mu    2.379
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       PLATESHAPE
_exptl_crystal_F_000             1770.543
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_method    'not measured'
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94130
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              21
_reflns_limit_h_min              -20
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                6271
_reflns_number_total             7010
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.7071
_refine_diff_density_min         -0.8369
_refine_diff_density_rms         0.1441
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.000(10)
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             8.5730
_refine_ls_goodness_of_fit_ref   1.0405
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.0367
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+19.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0753
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8-C9 \\sim C8-C9a
 with sigma of 0.02
 C10-C9 \\sim C10a-C9a
 with sigma of 0.02
 C9-C11 \\sim C9a-C11a
 with sigma of 0.02
 C8-C10 \\sim C8-C10a
 with sigma of 0.04
 C8-C11 \\sim C8-C11a
 with sigma of 0.04
 C10-C11 \\sim C10a-C11a
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 C8, C9, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9a, C10a, C11a, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H8bc)=Sof(H8bd)=Sof(C10a)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C9a)=Sof(H9a)=
 Sof(C11a)=Sof(H11d)=Sof(H11e)=Sof(H11f)=1-FVAR(1)
 Sof(H8aa)=Sof(H8ab)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C9)=Sof(H9)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=FVAR(1)
 Fixed U11: C8(0.01884)
 Fixed U12: C8(-0.00429)
 Fixed U13: C8(0.00509)
 Fixed U22: C8(0.03979)
 Fixed U23: C8(-0.00571)
 Fixed U33: C8(0.03008)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C9(H9), C17(H17), C9a(H9a)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8aa,H8ab), C8(H8bc,H8bd), C16(H16a,H16b), C13(H13a,H13b), C14(H14a,H14b)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C29(H29), N5(H5), N2(H2), C28(H28), C26(H26), C3(H3a),
 C5(H5a), C1(H1), C27(H27), C2(H2a)
6.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C10(H10a,H10b,H10c), C21(H21a,H21b,H21c), C18(H18a,H18b,
 H18c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C10a(H10d,H10e,H10f),
 C11a(H11d,H11e,H11f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.56634(3) 0.24000(6) 0.698843(12) 0.02626(10) Uani 1.000000 . . . .
I1 I 0.59229(3) 0.05949(5) 0.787504(10) 0.03581(11) Uani 1.000000 . . . .
I2 I 0.42866(3) 0.31026(7) 0.651872(10) 0.04116(13) Uani 1.000000 . . . .
O4 O 0.4711(2) 0.3170(5) 0.36614(16) 0.0218(10) Uani 1.000000 . . . .
O1 O 0.8022(2) 0.2958(5) 0.44882(16) 0.0231(10) Uani 1.000000 . . . .
O3 O 0.5158(2) 0.2955(5) 0.49429(15) 0.0216(9) Uani 1.000000 . . . .
O2 O 0.6879(2) 0.6545(5) 0.40801(18) 0.0300(11) Uani 1.000000 . . . .
N4 N 0.4479(3) 0.5152(6) 0.47494(19) 0.0201(11) Uani 1.000000 . . . .
H4 H 0.4036(3) 0.5539(6) 0.46256(19) 0.0242(13) Uiso 1.000000 R . . .
N3 N 0.6234(3) 0.4307(6) 0.39063(19) 0.0194(11) Uani 1.000000 . . . .
H3 H 0.5776(3) 0.3847(6) 0.38759(19) 0.0233(13) Uiso 1.000000 R . . .
N1 N 0.6563(3) 0.1924(6) 0.63205(19) 0.0217(11) Uani 1.000000 . . . .
C29 C 0.2898(4) 0.3179(8) 0.2939(3) 0.0292(15) Uani 1.000000 . . . .
H29 H 0.2614(4) 0.2454(8) 0.3155(3) 0.0350(18) Uiso 1.000000 R . . .
N5 N 0.3532(3) 0.3174(6) 0.40780(19) 0.0175(11) Uani 1.000000 . . . .
H5 H 0.3031(3) 0.3391(6) 0.40468(19) 0.0210(13) Uiso 1.000000 R . . .
C25 C 0.3615(3) 0.3800(8) 0.3114(2) 0.0227(14) Uani 1.000000 . . . .
N6 N 0.3727(3) 0.5296(7) 0.2290(2) 0.0282(13) Uani 1.000000 . . . .
N2 N 0.6806(3) 0.2783(6) 0.48640(19) 0.0208(11) Uani 1.000000 . . . .
H2 H 0.6309(3) 0.2980(6) 0.47993(19) 0.0250(14) Uiso 1.000000 R . . .
C8 C 0.6778(4) 0.1766(8) 0.3605(2) 0.029570 Uani 1.000000 D U . .
H8aa H 0.7283(4) 0.1207(8) 0.3580(2) 0.035484 Uiso 0.56(2) R . P 1
H8ab H 0.6438(4) 0.1156(8) 0.3854(2) 0.035484 Uiso 0.56(2) R . P 1
H8bc H 0.7209(4) 0.1038(8) 0.3692(2) 0.035484 Uiso 0.44(2) R . P 2
H8bd H 0.6287(4) 0.1319(8) 0.3752(2) 0.035484 Uiso 0.44(2) R . P 2
C4 C 0.7006(3) 0.2257(7) 0.5392(2) 0.0194(13) Uani 1.000000 . . . .
C28 C 0.2623(4) 0.3685(10) 0.2427(3) 0.0386(18) Uani 1.000000 . . . .
H28 H 0.2138(4) 0.3306(10) 0.2291(3) 0.046(2) Uiso 1.000000 R . . .
C23 C 0.4066(4) 0.0929(7) 0.4560(3) 0.0255(15) Uani 1.000000 . . . .
H23a H 0.3600(5) 0.0300(9) 0.4483(17) 0.038(2) Uiso 1.000000 GR . . .
H23b H 0.4442(19) 0.0810(10) 0.4259(11) 0.038(2) Uiso 1.000000 GR . . .
H23c H 0.430(2) 0.0578(15) 0.4904(6) 0.038(2) Uiso 1.000000 GR . . .
C7 C 0.6936(3) 0.3362(7) 0.3881(2) 0.0177(12) Uani 1.000000 . . . .
H7 H 0.7329(3) 0.3932(7) 0.3653(2) 0.0212(15) Uiso 1.000000 R . . .
C15 C 0.5098(4) 0.6243(7) 0.4923(2) 0.0214(13) Uani 1.000000 . . . .
H15 H 0.5591(4) 0.5631(7) 0.4971(2) 0.0257(16) Uiso 1.000000 R . . .
C26 C 0.4004(3) 0.4829(7) 0.2785(2) 0.0239(14) Uani 1.000000 . . . .
H26 H 0.4490(3) 0.5234(7) 0.2908(2) 0.0287(17) Uiso 1.000000 R . . .
C3 C 0.7692(4) 0.1492(9) 0.5527(3) 0.0307(16) Uani 1.000000 . . . .
H3a H 0.8087(4) 0.1338(9) 0.5258(3) 0.037(2) Uiso 1.000000 R . . .
C12 C 0.6258(3) 0.5880(7) 0.3975(2) 0.0210(13) Uani 1.000000 . . . .
C6 C 0.7315(3) 0.3011(7) 0.4447(2) 0.0190(13) Uani 1.000000 . . . .
C20 C 0.4560(3) 0.3613(7) 0.4772(2) 0.0164(12) Uani 1.000000 . . . .
C5 C 0.6441(3) 0.2401(7) 0.5808(2) 0.0203(13) Uani 1.000000 . . . .
H5a H 0.5951(3) 0.2859(7) 0.5719(2) 0.0244(15) Uiso 1.000000 R . . .
C24 C 0.3994(3) 0.3353(7) 0.3645(2) 0.0193(13) Uani 1.000000 . . . .
C16 C 0.4881(4) 0.6943(9) 0.5478(3) 0.0313(16) Uani 1.000000 . . . .
H16a H 0.4428(4) 0.7647(9) 0.5427(3) 0.038(2) Uiso 1.000000 R . . .
H16b H 0.4714(4) 0.6089(9) 0.5725(3) 0.038(2) Uiso 1.000000 R . . .
C1 C 0.7237(4) 0.1202(8) 0.6440(3) 0.0308(15) Uani 1.000000 . . . .
H1 H 0.7323(4) 0.0851(8) 0.6805(3) 0.0370(18) Uiso 1.000000 R . . .
C27 C 0.3050(4) 0.4722(9) 0.2124(2) 0.0358(17) Uani 1.000000 . . . .
H27 H 0.2851(4) 0.5043(9) 0.1778(2) 0.043(2) Uiso 1.000000 R . . .
C10 C 0.6484(17) 0.002(2) 0.2818(6) 0.042(5) Uani 0.56(2) D U P 1
H10a H 0.635(6) -0.072(2) 0.3107(14) 0.063(8) Uiso 0.56(2) GR . P 1
H10b H 0.613(4) -0.011(4) 0.251(3) 0.063(8) Uiso 0.56(2) GR . P 1
H10c H 0.702(2) -0.016(4) 0.269(4) 0.063(8) Uiso 0.56(2) GR . P 1
C2 C 0.7799(4) 0.0954(9) 0.6060(3) 0.0353(17) Uani 1.000000 . . . .
H2a H 0.8265(4) 0.0415(9) 0.6156(3) 0.042(2) Uiso 1.000000 R . . .
C22 C 0.3836(3) 0.2623(7) 0.4611(2) 0.0211(13) Uani 1.000000 . . . .
C13 C 0.5499(3) 0.6717(7) 0.3927(3) 0.0245(14) Uani 1.000000 . . . .
H13a H 0.5093(3) 0.5976(7) 0.3801(3) 0.0294(17) Uiso 1.000000 R . . .
H13b H 0.5548(3) 0.7546(7) 0.3646(3) 0.0294(17) Uiso 1.000000 R . . .
C21 C 0.3196(4) 0.2854(8) 0.5038(2) 0.0248(15) Uani 1.000000 . . . .
H21a H 0.2723(8) 0.230(4) 0.4921(9) 0.037(2) Uiso 1.000000 GR . . .
H21b H 0.3372(10) 0.244(4) 0.5392(5) 0.037(2) Uiso 1.000000 GR . . .
H21c H 0.3080(17) 0.3969(9) 0.5074(12) 0.037(2) Uiso 1.000000 GR . . .
C9 C 0.6411(8) 0.1738(16) 0.3048(4) 0.026(3) Uani 0.56(2) D U P 1
H9 H 0.5842(8) 0.1979(16) 0.3091(4) 0.031(4) Uiso 0.56(2) R . P 1
C14 C 0.5240(4) 0.7453(8) 0.4471(3) 0.0278(15) Uani 1.000000 . . . .
H14a H 0.4753(4) 0.8051(8) 0.4410(3) 0.0334(18) Uiso 1.000000 R . . .
H14b H 0.5647(4) 0.8193(8) 0.4596(3) 0.0334(18) Uiso 1.000000 R . . .
C18 C 0.6273(5) 0.7001(13) 0.5818(4) 0.065(3) Uani 1.000000 . . . .
H18a H 0.6675(12) 0.769(3) 0.597(3) 0.098(4) Uiso 1.000000 GR . . .
H18b H 0.6192(11) 0.611(5) 0.606(2) 0.098(4) Uiso 1.000000 GR . . .
H18c H 0.644(2) 0.663(7) 0.5457(5) 0.098(4) Uiso 1.000000 GR . . .
C17 C 0.5543(5) 0.7865(10) 0.5762(3) 0.048(2) Uani 1.000000 . . . .
H17 H 0.5647(5) 0.8832(10) 0.5544(3) 0.057(3) Uiso 1.000000 R . . .
C11 C 0.6748(10) 0.2907(16) 0.2684(4) 0.039(4) Uani 0.56(2) D U P 1
H11a H 0.7299(17) 0.307(8) 0.278(2) 0.058(7) Uiso 0.56(2) GR . P 1
H11b H 0.671(5) 0.255(5) 0.2303(5) 0.058(7) Uiso 0.56(2) GR . P 1
H11c H 0.646(3) 0.389(3) 0.272(3) 0.058(7) Uiso 0.56(2) GR . P 1
C19 C 0.5233(6) 0.8351(13) 0.6338(3) 0.079(3) Uani 1.000000 . . . .
H19a H 0.512(4) 0.7414(13) 0.6555(11) 0.118(5) Uiso 1.000000 GR . . .
H19b H 0.5628(18) 0.898(7) 0.6526(13) 0.118(5) Uiso 1.000000 GR . . .
H19c H 0.475(2) 0.896(7) 0.6296(4) 0.118(5) Uiso 1.000000 GR . . .
C10a C 0.6496(17) 0.031(3) 0.2723(7) 0.029(5) Uani 0.44(2) D U P 2
H10d H 0.696(2) -0.036(5) 0.273(4) 0.044(7) Uiso 0.44(2) GR . P 2
H10e H 0.608(5) -0.016(6) 0.294(3) 0.044(7) Uiso 0.44(2) GR . P 2
H10f H 0.632(6) 0.043(3) 0.2344(16) 0.044(7) Uiso 0.44(2) GR . P 2
C9a C 0.6708(12) 0.195(2) 0.2963(5) 0.030(4) Uani 0.44(2) D U P 2
H9a H 0.7241(12) 0.222(2) 0.2823(5) 0.035(5) Uiso 0.44(2) R . P 2
C11a C 0.6164(12) 0.305(2) 0.2722(5) 0.039(5) Uani 0.44(2) D U P 2
H11d H 0.581(4) 0.249(3) 0.247(4) 0.058(8) Uiso 0.44(2) GR . P 2
H11e H 0.586(5) 0.356(10) 0.3013(6) 0.058(8) Uiso 0.44(2) GR . P 2
H11f H 0.6455(12) 0.384(8) 0.251(4) 0.058(8) Uiso 0.44(2) GR . P 2


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 I1 2.6943(6) . y
Cd1 I2 2.6866(6) . y
Cd1 N1 2.277(5) . y
Cd1 N6 2.352(5) 2_665 y
O4 C24 1.238(7) . ?
O1 C6 1.214(7) . ?
O3 C20 1.240(7) . ?
O2 C12 1.232(7) . ?
N4 H4 0.8800 . ?
N4 C15 1.475(8) . ?
N4 C20 1.328(8) . ?
N3 H3 0.8800 . ?
N3 C7 1.450(7) . ?
N3 C12 1.359(8) . ?
N1 C5 1.332(7) . ?
N1 C1 1.340(8) . ?
C29 H29 0.9500 . ?
C29 C25 1.403(8) . ?
C29 C28 1.400(9) . ?
N5 H5 0.8800 . ?
N5 C24 1.327(7) . ?
N5 C22 1.477(7) . ?
C25 C26 1.365(9) . ?
C25 C24 1.496(8) . ?
N6 C26 1.356(8) . ?
N6 C27 1.321(8) . ?
N2 H2 0.8800 . ?
N2 C4 1.406(7) . ?
N2 C6 1.352(7) . ?
C8 H8aa 0.9900 . ?
C8 H8ab 0.9900 . ?
C8 H8bc 0.9900 . ?
C8 H8bd 0.9900 . ?
C8 C7 1.549(9) . ?
C8 C9 1.496(12) . ?
C8 C9a 1.575(14) . ?
C4 C3 1.384(8) . ?
C4 C5 1.404(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.368(10) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C23 C22 1.510(9) . ?
C7 H7 1.0000 . ?
C7 C6 1.554(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.526(9) . ?
C15 C14 1.531(8) . ?
C26 H26 0.9500 . ?
C3 H3a 0.9500 . ?
C3 C2 1.390(9) . ?
C12 C13 1.488(8) . ?
C20 C22 1.551(8) . ?
C5 H5a 0.9500 . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.544(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.352(9) . ?
C27 H27 0.9500 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C10 C9 1.578(19) . ?
C2 H2a 0.9500 . ?
C22 C21 1.522(8) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.535(9) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C9 H9 1.0000 . ?
C9 C11 1.457(18) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C18 C17 1.458(12) . ?
C17 H17 1.0000 . ?
C17 C19 1.558(11) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C10a H10d 0.9800 . ?
C10a H10e 0.9800 . ?
C10a H10f 0.9800 . ?
C10a C9a 1.56(2) . ?
C9a H9a 1.0000 . ?
C9a C11a 1.45(2) . ?
C11a H11d 0.9800 . ?
C11a H11e 0.9800 . ?
C11a H11f 0.9800 . ?

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
I2 Cd1 I1 127.94(2) . . y
N1 Cd1 I1 111.03(12) . . y
N1 Cd1 I2 109.16(12) . . y
N6 Cd1 I1 99.11(13) 2_665 . y
N6 Cd1 I2 109.50(14) 2_665 . y
N6 Cd1 N1 94.27(18) 2_665 . y
C15 N4 H4 118.5(3) . . ?
C20 N4 H4 118.5(3) . . ?
C20 N4 C15 122.9(5) . . ?
C7 N3 H3 118.8(3) . . ?
C12 N3 H3 118.8(3) . . ?
C12 N3 C7 122.3(5) . . ?
C5 N1 Cd1 120.6(4) . . ?
C1 N1 Cd1 120.6(4) . . ?
C1 N1 C5 118.7(5) . . ?
C25 C29 H29 121.7(4) . . ?
C28 C29 H29 121.7(4) . . ?
C28 C29 C25 116.6(6) . . ?
C24 N5 H5 119.1(3) . . ?
C22 N5 H5 119.1(3) . . ?
C22 N5 C24 121.9(5) . . ?
C26 C25 C29 119.4(6) . . ?
C24 C25 C29 123.0(6) . . ?
C24 C25 C26 117.5(5) . . ?
C26 N6 Cd1 111.8(4) . 2_664 ?
C27 N6 Cd1 127.3(4) . 2_664 ?
C27 N6 C26 117.9(5) . . ?
C4 N2 H2 117.4(3) . . ?
C6 N2 H2 117.4(3) . . ?
C6 N2 C4 125.2(5) . . ?
H8ab C8 H8aa 107.0 . . ?
H8bc C8 H8aa 19.5 . . ?
H8bc C8 H8ab 88.3 . . ?
H8bd C8 H8aa 125.1 . . ?
H8bd C8 H8ab 22.5 . . ?
H8bd C8 H8bc 108.0 . . ?
C7 C8 H8aa 107.6(3) . . ?
C7 C8 H8ab 107.6(3) . . ?
C7 C8 H8bc 109.5(3) . . ?
C7 C8 H8bd 109.5(3) . . ?
C9 C8 H8aa 107.6(6) . . ?
C9 C8 H8ab 107.6(6) . . ?
C9 C8 H8bc 119.9(6) . . ?
C9 C8 H8bd 88.0(6) . . ?
C9 C8 C7 118.8(7) . . ?
C9a C8 H8aa 93.0(8) . . ?
C9a C8 H8ab 128.1(8) . . ?
C9a C8 H8bc 109.5(7) . . ?
C9a C8 H8bd 109.5(8) . . ?
C9a C8 C7 110.9(8) . . ?
C9a C8 C9 21.5(6) . . ?
C3 C4 N2 125.1(6) . . ?
C5 C4 N2 117.6(5) . . ?
C5 C4 C3 117.0(5) . . ?
H28 C28 C29 119.9(4) . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9(4) . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C22 C23 H23a 109.5 . . ?
C22 C23 H23b 109.5 . . ?
C22 C23 H23c 109.5 . . ?
C8 C7 N3 111.6(5) . . ?
H7 C7 N3 107.9(3) . . ?
H7 C7 C8 107.9(3) . . ?
C6 C7 N3 114.6(5) . . ?
C6 C7 C8 106.7(5) . . ?
C6 C7 H7 107.9(3) . . ?
H15 C15 N4 107.9(3) . . ?
C16 C15 N4 109.2(5) . . ?
C16 C15 H15 107.9(4) . . ?
C14 C15 N4 109.7(5) . . ?
C14 C15 H15 107.9(3) . . ?
C14 C15 C16 114.2(5) . . ?
N6 C26 C25 122.9(5) . . ?
H26 C26 C25 118.5(3) . . ?
H26 C26 N6 118.5(3) . . ?
H3a C3 C4 120.3(4) . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3a 120.3(4) . . ?
N3 C12 O2 120.7(6) . . ?
C13 C12 O2 123.0(6) . . ?
C13 C12 N3 116.2(5) . . ?
N2 C6 O1 125.1(5) . . ?
C7 C6 O1 119.7(5) . . ?
C7 C6 N2 115.2(5) . . ?
N4 C20 O3 123.4(6) . . ?
C22 C20 O3 119.6(5) . . ?
C22 C20 N4 116.8(5) . . ?
C4 C5 N1 122.8(5) . . ?
H5a C5 N1 118.6(3) . . ?
H5a C5 C4 118.6(3) . . ?
N5 C24 O4 123.3(5) . . ?
C25 C24 O4 119.4(5) . . ?
C25 C24 N5 117.3(5) . . ?
H16a C16 C15 108.6(4) . . ?
H16b C16 C15 108.6(4) . . ?
H16b C16 H16a 107.5 . . ?
C17 C16 C15 114.8(6) . . ?
C17 C16 H16a 108.6(4) . . ?
C17 C16 H16b 108.6(4) . . ?
H1 C1 N1 118.8(3) . . ?
C2 C1 N1 122.4(6) . . ?
C2 C1 H1 118.8(4) . . ?
C28 C27 N6 123.0(6) . . ?
H27 C27 N6 118.5(4) . . ?
H27 C27 C28 118.5(4) . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C9 C10 H10a 109.5 . . ?
C9 C10 H10b 109.5 . . ?
C9 C10 H10c 109.5 . . ?
C1 C2 C3 119.6(6) . . ?
H2a C2 C3 120.2(4) . . ?
H2a C2 C1 120.2(4) . . ?
C23 C22 N5 109.1(5) . . ?
C20 C22 N5 109.1(5) . . ?
C20 C22 C23 109.8(5) . . ?
C21 C22 N5 107.8(5) . . ?
C21 C22 C23 111.6(5) . . ?
C21 C22 C20 109.3(5) . . ?
H13a C13 C12 109.1(3) . . ?
H13b C13 C12 109.1(3) . . ?
H13b C13 H13a 107.9 . . ?
C14 C13 C12 112.4(5) . . ?
C14 C13 H13a 109.1(3) . . ?
C14 C13 H13b 109.1(3) . . ?
H21a C21 C22 109.5 . . ?
H21b C21 C22 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C22 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C10 C9 C8 107.7(11) . . ?
H9 C9 C8 107.9(6) . . ?
H9 C9 C10 107.9(12) . . ?
C11 C9 C8 112.0(11) . . ?
C11 C9 C10 113.1(12) . . ?
C11 C9 H9 107.9(9) . . ?
C13 C14 C15 112.9(5) . . ?
H14a C14 C15 109.0(3) . . ?
H14a C14 C13 109.0(3) . . ?
H14b C14 C15 109.0(3) . . ?
H14b C14 C13 109.0(3) . . ?
H14b C14 H14a 107.8 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C17 C18 H18a 109.5 . . ?
C17 C18 H18b 109.5 . . ?
C17 C18 H18c 109.5 . . ?
C18 C17 C16 114.2(7) . . ?
H17 C17 C16 108.5(4) . . ?
H17 C17 C18 108.5(6) . . ?
C19 C17 C16 106.9(7) . . ?
C19 C17 C18 110.0(7) . . ?
C19 C17 H17 108.5(5) . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H10e C10a H10d 109.5 . . ?
H10f C10a H10d 109.5 . . ?
H10f C10a H10e 109.5 . . ?
C9a C10a H10d 109.5 . . ?
C9a C10a H10e 109.5 . . ?
C9a C10a H10f 109.5 . . ?
C10a C9a C8 107.4(12) . . ?
H9a C9a C8 107.1(8) . . ?
H9a C9a C10a 107.1(12) . . ?
C11a C9a C8 121.1(13) . . ?
C11a C9a C10a 106.3(16) . . ?
C11a C9a H9a 107.1(12) . . ?
H11d C11a C9a 109.5 . . ?
H11e C11a C9a 109.5 . . ?
H11e C11a H11d 109.5 . . ?
H11f C11a C9a 109.5 . . ?
H11f C11a H11d 109.5 . . ?
H11f C11a H11e 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C8 C10 1 4
C8 C9 1 1
C8 C11 1 5
C8 C10a 1 4
C8 C9a 1 1
C8 C11a 1 5
C10 C9 1 2
C10 C11 1 6
C9 C11 1 3
C10a C9a 1 2
C10a C11a 1 6
C9a C11a 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5354 0.0396 0.0396
2 0.0200 1.5706 0.0071 0.0071
3 0.0200 1.4530 0.0043 0.0043
4 0.0400 2.5062 0.0239 0.0239
5 0.0400 2.5412 0.0925 0.0925
6 0.0400 2.4729 0.0607 0.0607

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C8 C10 0.004000 0.002779 -0.007962 0.001402
C8 C9 0.004000 -0.006652 0.003233 0.006741
C8 C11 0.004000 0.000157 -0.001790 0.004550
C8 C10a 0.004000 -0.007410 0.002127 -0.000876
C8 C9a 0.004000 0.000187 -0.002858 0.002981
C8 C11a 0.004000 0.005078 -0.006483 -0.001882
C10 C9 0.004000 -0.007671 0.000631 0.003531
C10 C11 0.004000 0.001309 0.000153 -0.001681
C9 C11 0.004000 -0.005426 0.008082 -0.001022
C10a C9a 0.004000 0.000353 0.000527 0.002326
C10a C11a 0.004000 -0.004345 0.000541 -0.011658
C9a C11a 0.004000 0.000373 -0.000577 -0.002237

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(2)
2 0.05(2)

