# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CdBL6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1937103'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd I2 N2'
_chemical_formula_weight         828.78

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4498(19)
_cell_length_b                   7.4390(5)
_cell_length_c                   17.7851(12)
_cell_angle_alpha                90
_cell_angle_beta                 125.191(2)
_cell_angle_gamma                90
_cell_volume                     3076.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.17

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1592.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    2.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37527
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2703
_reflns_number_gt                2408
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0475P)²+11.6622P] 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         2703
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Cd1 Cd 0.500000 -0.24163(6) 0.250000 0.04801(15) Uani 1 2 d S T P . .
I1 I 0.41880(2) -0.39070(5) 0.08713(2) 0.06496(15) Uani 1 1 d . . . . .
N1 N 0.53937(15) -0.0135(5) 0.2152(3) 0.0480(8) Uani 1 1 d . . . . .
C13 C 0.67957(18) 0.8866(6) 0.2641(3) 0.0454(10) Uani 1 1 d . . . . .
C8 C 0.64320(18) 0.7628(6) 0.1922(3) 0.0461(10) Uani 1 1 d . . . . .
C3 C 0.57391(19) 0.3064(6) 0.1778(3) 0.0485(10) Uani 1 1 d . . . . .
C1 C 0.5772(2) 0.0966(6) 0.2826(3) 0.0534(11) Uani 1 1 d . . . . .
H1 H 0.592137 0.065005 0.343051 0.064 Uiso 1 1 calc R U . . .
C12 C 0.69626(19) 1.0482(6) 0.2420(3) 0.0505(10) Uani 1 1 d . . . . .
C7 C 0.6253(2) 0.5945(6) 0.2120(4) 0.0535(11) Uani 1 1 d . . . . .
H7 H 0.641160 0.572548 0.273765 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6771(2) 1.0819(6) 0.1510(4) 0.0563(12) Uani 1 1 d . . . . .
H11 H 0.688547 1.186161 0.136844 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5952(2) 0.2550(6) 0.2667(3) 0.0528(11) Uani 1 1 d . . . . .
H2 H 0.621646 0.327612 0.315871 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5194(2) 0.0338(7) 0.1300(3) 0.0583(12) Uani 1 1 d . . . . .
H5 H 0.493658 -0.042658 0.082250 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5350(2) 0.1909(7) 0.1086(3) 0.0622(13) Uani 1 1 d . . . . .
H4 H 0.519328 0.219026 0.047508 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6418(2) 0.9624(7) 0.0831(4) 0.0611(12) Uani 1 1 d . . . . .
H10 H 0.628355 0.987118 0.022555 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5903(2) 0.4728(7) 0.1549(4) 0.0617(12) Uani 1 1 d . . . . .
H6 H 0.573882 0.493432 0.092856 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6256(2) 0.8030(7) 0.1040(3) 0.0548(11) Uani 1 1 d . . . . .
H9 H 0.602335 0.721735 0.056950 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7320(2) 1.1711(8) 0.3130(4) 0.0670(14) Uani 1 1 d . . . . .
H17 H 0.742446 1.277538 0.298861 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6996(2) 0.8593(7) 0.3567(4) 0.0619(13) Uani 1 1 d . . . . .
H14 H 0.688632 0.756254 0.372525 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7347(3) 0.9808(9) 0.4232(4) 0.0788(16) Uani 1 1 d . . . . .
H15 H 0.747655 0.959418 0.483808 0.095 Uiso 1 1 calc R U . . .
C16 C 0.7515(3) 1.1381(9) 0.4011(5) 0.0802(17) Uani 1 1 d . . . . .
H16 H 0.775983 1.219498 0.447140 0.096 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 N1 2.306(4) 2_655 ?
Cd1 N1 2.306(4) . ?
Cd1 I1 2.6915(4) 2_655 ?
Cd1 I1 2.6915(4) . ?
N1 C5 1.323(6) . ?
N1 C1 1.334(6) . ?
C13 C14 1.413(7) . ?
C13 C8 1.425(6) . ?
C13 C12 1.429(6) . ?
C8 C9 1.377(7) . ?
C8 C7 1.469(6) . ?
C3 C2 1.381(7) . ?
C3 C4 1.382(7) . ?
C3 C6 1.461(7) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C12 C11 1.400(7) . ?
C12 C17 1.409(7) . ?
C7 C6 1.295(7) . ?
C7 H7 0.9300 . ?
C11 C10 1.364(7) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C5 C4 1.379(7) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C10 C9 1.397(7) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C17 C16 1.350(9) . ?
C17 H17 0.9300 . ?
C14 C15 1.361(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(9) . ?
C15 H15 0.9300 . ?
C16 H16 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
N1 Cd1 N1 85.20(18) 2_655 . ?
N1 Cd1 I1 105.24(9) 2_655 2_655 ?
N1 Cd1 I1 110.10(9) . 2_655 ?
N1 Cd1 I1 110.10(9) 2_655 . ?
N1 Cd1 I1 105.24(9) . . ?
I1 Cd1 I1 131.34(2) 2_655 . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Cd1 123.3(3) . . ?
C1 N1 Cd1 118.4(3) . . ?
C14 C13 C8 123.4(4) . . ?
C14 C13 C12 117.9(4) . . ?
C8 C13 C12 118.7(4) . . ?
C9 C8 C13 118.8(4) . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C7 120.5(4) . . ?
C2 C3 C4 116.4(4) . . ?
C2 C3 C6 123.7(4) . . ?
C4 C3 C6 119.9(4) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C11 C12 C17 121.3(4) . . ?
C11 C12 C13 120.0(4) . . ?
C17 C12 C13 118.7(5) . . ?
C6 C7 C8 128.6(5) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C7 C6 C3 126.7(5) . . ?
C7 C6 H6 116.6 . . ?
C3 C6 H6 116.6 . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C16 C17 C12 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.096

