# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_Flc-Cd
_database_code_depnum_ccdc_archive 'CCDC 2106178'
loop_
_audit_author_name
_audit_author_address
'M. S. S. Vinod Mouli'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 Cd N8 O12'
_chemical_formula_sum            'C32 H32 Cd N8 O12'
_chemical_formula_weight         833.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6046(12)
_cell_length_b                   10.4682(16)
_cell_length_c                   12.881(2)
_cell_angle_alpha                75.411(4)
_cell_angle_beta                 86.794(5)
_cell_angle_gamma                79.566(5)
_cell_volume                     975.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11510
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.187
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2587
_reflns_number_total             4270
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C4B(H4BA,H4BB,H4BC), C1C(H1CA,H1CB,H1CC), C3B(H3BA,H3BB,H3BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.500000 0.000000 0.0526(2) Uani 1 2 d S T P . .
O3 O 0.5521(4) 0.4701(3) 0.1726(2) 0.0564(9) Uani 1 1 d . . . . .
N1 N 0.9003(5) 0.5313(4) 0.7479(3) 0.0465(9) Uani 1 1 d . . . . .
O4 O 0.5015(6) 0.2630(4) 0.2434(3) 0.0798(12) Uani 1 1 d . . . . .
O6 O 0.1967(5) 0.5724(4) 0.0221(3) 0.0722(10) Uani 1 1 d . . . . .
O1 O 0.9927(5) 0.6649(3) 0.8387(3) 0.0650(10) Uani 1 1 d . . . . .
N5 N 0.7765(5) 0.6194(3) 0.4679(3) 0.0435(9) Uani 1 1 d . . . . .
N10 N 0.7941(5) 0.4053(3) 0.6494(3) 0.0485(10) Uani 1 1 d . . . . .
N3 N 0.9287(5) 0.7613(4) 0.6647(3) 0.0501(10) Uani 1 1 d . . . . .
O2 O 0.8492(6) 0.8577(3) 0.4910(3) 0.0808(12) Uani 1 1 d . . . . .
C4A C 0.8282(6) 0.6279(4) 0.5593(3) 0.0397(10) Uani 1 1 d . . . . .
O5 O 0.4609(6) 0.2802(4) 0.0352(3) 0.0837(12) Uani 1 1 d . . . . .
C5A C 0.7306(6) 0.5003(4) 0.4621(3) 0.0386(10) Uani 1 1 d . . . . .
C10A C 0.8429(6) 0.5216(4) 0.6558(3) 0.0409(10) Uani 1 1 d . . . . .
C7 C 0.6213(6) 0.3752(4) 0.3542(3) 0.0442(11) Uani 1 1 d . . . . .
C9A C 0.7394(6) 0.3903(4) 0.5530(3) 0.0409(10) Uani 1 1 d . . . . .
C6 C 0.6726(6) 0.4897(4) 0.3645(3) 0.0431(11) Uani 1 1 d . . . . .
H6 H 0.668845 0.562192 0.304990 0.052 Uiso 1 1 calc R . . . .
C2 C 0.9431(6) 0.6511(5) 0.7550(4) 0.0488(12) Uani 1 1 d . . . . .
C4 C 0.8676(7) 0.7602(5) 0.5667(4) 0.0521(12) Uani 1 1 d . . . . .
C7A C 0.5538(6) 0.3674(5) 0.2483(4) 0.0491(12) Uani 1 1 d . . . . .
C8 C 0.6333(6) 0.2651(5) 0.4445(4) 0.0492(12) Uani 1 1 d . . . . .
H8 H 0.601084 0.185978 0.437980 0.059 Uiso 1 1 calc R . . . .
C9 C 0.6909(6) 0.2714(4) 0.5412(4) 0.0513(12) Uani 1 1 d . . . . .
H9 H 0.698150 0.197048 0.599294 0.062 Uiso 1 1 calc R . . . .
C1B C 0.7830(9) 0.2973(6) 0.7515(5) 0.0813(19) Uani 1 1 d . . . . .
H1BA H 0.752657 0.337338 0.811777 0.098 Uiso 1 1 calc R . . . .
H1BB H 0.691536 0.246095 0.745342 0.098 Uiso 1 1 calc R . . . .
C4B C 0.9745(8) 0.8872(5) 0.6778(5) 0.0715(16) Uani 1 1 d . . . . .
H4BA H 0.867369 0.945533 0.690939 0.107 Uiso 1 1 calc GR . . . .
H4BB H 1.032343 0.930094 0.613711 0.107 Uiso 1 1 calc GR . . . .
H4BC H 1.053614 0.867924 0.737429 0.107 Uiso 1 1 calc GR . . . .
C2B C 0.9495(11) 0.2141(6) 0.7671(5) 0.100(2) Uani 1 1 d . . . . .
H2BA H 1.042272 0.265275 0.770902 0.120 Uiso 1 1 calc R . . . .
H2BB H 0.978189 0.170416 0.708679 0.120 Uiso 1 1 calc R . . . .
C1C C 0.3458(10) 0.2246(7) -0.0111(6) 0.113(3) Uani 1 1 d . . . . .
H1CA H 0.310905 0.281925 -0.080128 0.170 Uiso 1 1 calc GR . . . .
H1CB H 0.241730 0.214473 0.033876 0.170 Uiso 1 1 calc GR . . . .
H1CC H 0.404264 0.138368 -0.019417 0.170 Uiso 1 1 calc GR . . . .
C3B C 0.9330(15) 0.1037(7) 0.8802(6) 0.163(5) Uani 1 1 d . . . . .
H3BA H 0.902508 0.148669 0.936803 0.245 Uiso 1 1 calc GR . . . .
H3BB H 1.045259 0.043980 0.895663 0.245 Uiso 1 1 calc GR . . . .
H3BC H 0.841651 0.053396 0.874761 0.245 Uiso 1 1 calc GR . . . .


_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 O3 2.214(3) . ?
Cd1 O3 2.214(3) 2_665 ?
Cd1 O6 2.319(4) 2_665 ?
Cd1 O6 2.319(4) . ?
Cd1 O5 2.301(3) . ?
Cd1 O5 2.301(3) 2_665 ?
O3 C7A 1.255(6) . ?
N1 C10A 1.320(5) . ?
N1 C2 1.376(5) . ?
O4 C7A 1.245(5) . ?
O1 C2 1.212(5) . ?
N5 C4A 1.290(5) . ?
N5 C5A 1.374(5) . ?
N10 C10A 1.358(5) . ?
N10 C9A 1.385(5) . ?
N10 C1B 1.512(7) . ?
N3 C2 1.411(6) . ?
N3 C4 1.373(6) . ?
N3 C4B 1.474(5) . ?
O2 C4 1.214(6) . ?
C4A C10A 1.439(6) . ?
C4A C4 1.496(6) . ?
O5 C1C 1.371(7) . ?
C5A C9A 1.415(6) . ?
C5A C6 1.393(5) . ?
C7 C6 1.365(6) . ?
C7 C7A 1.509(6) . ?
C7 C8 1.410(6) . ?
C9A C9 1.406(6) . ?
C8 C9 1.364(6) . ?
C1B C2B 1.394(8) . ?
C2B C3B 1.631(9) . ?

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
O3 Cd1 O3 180.0 . 2_665 ?
O3 Cd1 O6 87.65(12) . 2_665 ?
O3 Cd1 O6 92.35(12) 2_665 2_665 ?
O3 Cd1 O6 92.35(12) . . ?
O3 Cd1 O6 87.65(12) 2_665 . ?
O3 Cd1 O5 88.76(13) . . ?
O3 Cd1 O5 91.23(13) . 2_665 ?
O3 Cd1 O5 91.24(13) 2_665 . ?
O3 Cd1 O5 88.77(13) 2_665 2_665 ?
O6 Cd1 O6 180.0 . 2_665 ?
O5 Cd1 O6 91.63(15) 2_665 2_665 ?
O5 Cd1 O6 91.63(15) . . ?
O5 Cd1 O6 88.37(15) 2_665 . ?
O5 Cd1 O6 88.37(15) . 2_665 ?
O5 Cd1 O5 180.0 . 2_665 ?
C7A O3 Cd1 129.7(3) . . ?
C10A N1 C2 119.1(4) . . ?
C4A N5 C5A 117.8(4) . . ?
C10A N10 C9A 120.7(4) . . ?
C10A N10 C1B 118.7(4) . . ?
C9A N10 C1B 120.3(4) . . ?
C2 N3 C4B 117.9(4) . . ?
C4 N3 C2 124.1(4) . . ?
C4 N3 C4B 118.0(4) . . ?
N5 C4A C10A 124.9(4) . . ?
N5 C4A C4 117.5(4) . . ?
C10A C4A C4 117.5(4) . . ?
C1C O5 Cd1 129.2(4) . . ?
N5 C5A C9A 121.4(4) . . ?
N5 C5A C6 118.6(4) . . ?
C6 C5A C9A 120.0(4) . . ?
N1 C10A N10 119.4(4) . . ?
N1 C10A C4A 124.0(4) . . ?
N10 C10A C4A 116.6(4) . . ?
C6 C7 C7A 120.4(4) . . ?
C6 C7 C8 118.3(4) . . ?
C8 C7 C7A 121.2(4) . . ?
N10 C9A C5A 118.5(4) . . ?
N10 C9A C9 123.2(4) . . ?
C9 C9A C5A 118.4(4) . . ?
C7 C6 C5A 121.4(4) . . ?
N1 C2 N3 120.5(4) . . ?
O1 C2 N1 121.1(4) . . ?
O1 C2 N3 118.4(4) . . ?
N3 C4 C4A 114.7(4) . . ?
O2 C4 N3 123.2(4) . . ?
O2 C4 C4A 122.1(4) . . ?
O3 C7A C7 115.9(4) . . ?
O4 C7A O3 125.6(4) . . ?
O4 C7A C7 118.5(4) . . ?
C9 C8 C7 121.9(4) . . ?
C8 C9 C9A 120.0(4) . . ?
C2B C1B N10 107.8(6) . . ?
C1B C2B C3B 105.8(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 137.3 25.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
