# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sm-11a_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2314429'
loop_
_audit_author_name
_audit_author_address
'Amrita Saha'
;Jadavpur University
India
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 Cd N3 O2 S'
_chemical_formula_sum            'C21 H23 Cd N3 O2 S'
_chemical_formula_weight         493.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9384(3)
_cell_length_b                   13.4833(2)
_cell_length_c                   10.62046(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.8443(16)
_cell_angle_gamma                90
_cell_volume                     2119.14(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      77.4730
_cell_measurement_theta_min      4.4150
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    9.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light white'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.802
_diffrn_reflns_theta_min         4.436
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  24.00   0.50    0.13    --  -38.50  71.00  54.00  140
  2  ω   -102.00 -22.00   0.50    0.13    --  -38.50 -71.00 -75.00  160
  3  ω     32.00  64.00   0.50    0.13    --   49.06 -71.00 -75.00   64
  4  ω     63.00  91.00   0.50    0.13    --   49.06  71.00  54.00   56
  5  ω     46.00  85.00   0.50    1.05    --  106.83 -71.00 -75.00   78
  6  ω     88.00 162.00   0.50    1.05    --  106.83  71.00  54.00  148
  7  ω    -27.00  20.00   0.50    0.13    --  -38.50  57.00-150.00   94
  8  ω     38.00  78.00   0.50    0.13    --   49.06-125.00 -60.00   80
  9  ω     47.00  73.00   0.50    1.05    --  106.83-125.00 -90.00   52
 10  ω    102.00 170.00   0.50    1.05    --  106.83  45.00   0.00  136
 11  ω     49.00  75.00   0.50    1.05    --  106.83 -61.00   0.00   52
 12  ω     94.00 119.00   0.50    1.05    --  106.83 -61.00   0.00   50
 13  ω     46.00  72.00   0.50    1.05    --  106.83-125.00 -30.00   52
 14  ω    105.00 132.00   0.50    1.05    --  106.83  77.00-150.00   54
 15  ω     94.00 161.00   0.50    1.05    --  106.83  61.00 -30.00  134
 16  ω     39.00 106.00   0.50    1.05    --  106.83 -94.00-150.00  134
 17  ω    104.00 170.00   0.50    1.05    --  106.83 125.00   0.00  132
 18  ω     87.00 112.00   0.50    1.05    --  106.83-125.00 -90.00   50
 19  ω    120.00 168.00   0.50    1.05    --  106.83  77.00 150.00   96
 20  ω     43.00 104.00   0.50    1.05    --  106.83 -94.00 -60.00  122
 21  ω    113.00 158.00   0.50    1.05    --  106.83  45.00 120.00   90
 22  ω    127.00 166.00   0.50    1.05    --  106.83 125.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0816360000
_diffrn_orient_matrix_UB_12      -0.0327493000
_diffrn_orient_matrix_UB_13      -0.0640367000
_diffrn_orient_matrix_UB_21      -0.0154926000
_diffrn_orient_matrix_UB_22      -0.1082443000
_diffrn_orient_matrix_UB_23      0.0381747000
_diffrn_orient_matrix_UB_31      -0.0626744000
_diffrn_orient_matrix_UB_32      -0.0161456000
_diffrn_orient_matrix_UB_33      -0.1260980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3887
_reflns_number_total             4392
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C9(H9), C16(H16), C20(H20), C17(H17), C7(H7), C18(H18),
 C19(H19)
2.d X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54154(2) 0.61669(2) 0.47045(2) 0.02731(9) Uani 1 1 d . . . . .
S2 S 0.47375(8) 0.69864(6) 0.90391(8) 0.0548(2) Uani 1 1 d . . . . .
O1 O 0.40705(12) 0.53943(14) 0.44854(17) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.22966(14) 0.56611(18) 0.4825(2) 0.0379(4) Uani 1 1 d . . . . .
N1 N 0.53042(14) 0.56428(18) 0.2629(2) 0.0281(4) Uani 1 1 d . . . . .
N2 N 0.68820(16) 0.63330(19) 0.4182(2) 0.0315(5) Uani 1 1 d . . . . .
H2 H 0.720271 0.569577 0.442381 0.038 Uiso 1 1 calc R U . . .
N3 N 0.5312(2) 0.6699(2) 0.6679(2) 0.0433(6) Uani 1 1 d . . . . .
C1 C 0.34688(17) 0.5501(2) 0.3467(2) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.36695(18) 0.5505(2) 0.2203(3) 0.0296(5) Uani 1 1 d . . . . .
C12 C 0.61758(18) 0.5609(2) 0.2153(3) 0.0335(6) Uani 1 1 d . . . . .
H12A H 0.608509 0.571102 0.122122 0.040 Uiso 1 1 calc R U . . .
H12B H 0.645551 0.494956 0.233022 0.040 Uiso 1 1 calc R U . . .
C2 C 0.25450(18) 0.5609(2) 0.3613(3) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.5066(2) 0.6827(2) 0.7634(3) 0.0363(6) Uani 1 1 d . . . . .
C11 C 0.45851(18) 0.5500(2) 0.1871(2) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.464783 0.537755 0.100629 0.034 Uiso 1 1 calc R U . . .
C13 C 0.68013(18) 0.6409(2) 0.2785(3) 0.0320(5) Uani 1 1 d . . . . .
H13A H 0.740631 0.633747 0.251344 0.038 Uiso 1 1 calc R U . . .
H13B H 0.656160 0.707026 0.251161 0.038 Uiso 1 1 calc R U . . .
C4 C 0.18659(19) 0.5626(2) 0.2587(3) 0.0365(6) Uani 1 1 d . . . . .
H4 H 0.125412 0.568043 0.273171 0.044 Uiso 1 1 calc R U . . .
C9 C 0.29647(19) 0.5519(2) 0.1170(3) 0.0334(6) Uani 1 1 d . . . . .
H9 H 0.311584 0.549591 0.033064 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2067(2) 0.5566(2) 0.1335(3) 0.0371(6) Uani 1 1 d . . . . .
C15 C 0.8387(2) 0.7182(3) 0.4518(3) 0.0392(6) Uani 1 1 d . . . . .
C14 C 0.7435(2) 0.7133(3) 0.4845(3) 0.0440(7) Uani 1 1 d . . . . .
H14A H 0.746311 0.703543 0.577338 0.053 Uiso 1 1 calc R U . . .
H14B H 0.713326 0.777656 0.462906 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2610(2) 0.6540(3) 0.5505(3) 0.0456(7) Uani 1 1 d . . . . .
H3A H 0.243438 0.712423 0.497991 0.068 Uiso 1 1 calc R U . . .
H3B H 0.327013 0.651715 0.570639 0.068 Uiso 1 1 calc R U . . .
H3C H 0.234117 0.658068 0.629524 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8638(2) 0.7897(3) 0.3711(4) 0.0507(8) Uani 1 1 d . . . . .
H16 H 0.821228 0.838453 0.337307 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1291(2) 0.5562(3) 0.0249(3) 0.0484(8) Uani 1 1 d . . . . .
H6A H 0.093309 0.495022 0.031148 0.058 Uiso 1 1 calc R U . . .
H6B H 0.089150 0.613208 0.036358 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9026(2) 0.6481(3) 0.4995(4) 0.0517(8) Uani 1 1 d . . . . .
H20 H 0.886890 0.598220 0.555815 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9508(3) 0.7915(4) 0.3384(4) 0.0593(10) Uani 1 1 d . . . . .
H17 H 0.967241 0.841199 0.282426 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1553(3) 0.5616(4) -0.1056(4) 0.0652(12) Uani 1 1 d . . . . .
H7 H 0.195403 0.613755 -0.120130 0.078 Uiso 1 1 calc R U . . .
C18 C 1.0126(2) 0.7219(3) 0.3865(4) 0.0599(10) Uani 1 1 d . . . . .
H18 H 1.072102 0.723699 0.364469 0.072 Uiso 1 1 calc R U . . .
C19 C 0.9894(3) 0.6500(3) 0.4659(5) 0.0619(11) Uani 1 1 d . . . . .
H19 H 1.032380 0.601235 0.498259 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1305(3) 0.5048(5) -0.2001(4) 0.0781(15) Uani 1 1 d . . . . .
H8A H 0.090381 0.451267 -0.191518 0.094 Uiso 1 1 calc R U . . .
H8B H 0.152079 0.516034 -0.278931 0.094 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 Cd1 3.4711(4) 3_666 ?
Cd1 S2 2.7440(9) 4_575 ?
Cd1 O1 2.2467(18) . ?
Cd1 O1 2.3623(19) 3_666 ?
Cd1 N1 2.299(2) . ?
Cd1 N2 2.343(2) . ?
Cd1 N3 2.242(3) . ?
S2 C21 1.647(3) . ?
O1 C1 1.317(3) . ?
O2 C2 1.389(3) . ?
O2 C3 1.433(4) . ?
N1 C12 1.460(3) . ?
N1 C11 1.266(3) . ?
N2 H2 1.0000 . ?
N2 C13 1.476(4) . ?
N2 C14 1.478(4) . ?
N3 C21 1.138(4) . ?
C1 C10 1.414(4) . ?
C1 C2 1.417(4) . ?
C10 C11 1.458(4) . ?
C10 C9 1.413(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(4) . ?
C2 C4 1.384(4) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.405(5) . ?
C9 H9 0.9500 . ?
C9 C5 1.378(4) . ?
C5 C6 1.520(4) . ?
C15 C14 1.510(4) . ?
C15 C16 1.376(5) . ?
C15 C20 1.390(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.493(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.277(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(7) . ?
C19 H19 0.9500 . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?

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
S2 Cd1 Cd1 137.79(3) 4_575 3_666 ?
O1 Cd1 Cd1 39.90(4) 3_666 3_666 ?
O1 Cd1 Cd1 42.41(5) . 3_666 ?
O1 Cd1 S2 173.01(5) 3_666 4_575 ?
O1 Cd1 S2 95.78(5) . 4_575 ?
O1 Cd1 O1 82.31(7) . 3_666 ?
O1 Cd1 N1 79.14(7) . . ?
O1 Cd1 N2 150.65(8) . . ?
N1 Cd1 Cd1 85.06(6) . 3_666 ?
N1 Cd1 S2 93.22(6) . 4_575 ?
N1 Cd1 O1 93.02(7) . 3_666 ?
N1 Cd1 N2 75.52(8) . . ?
N2 Cd1 Cd1 119.90(6) . 3_666 ?
N2 Cd1 S2 100.16(7) . 4_575 ?
N2 Cd1 O1 84.46(8) . 3_666 ?
N3 Cd1 Cd1 92.81(7) . 3_666 ?
N3 Cd1 S2 83.14(8) . 4_575 ?
N3 Cd1 O1 94.05(9) . . ?
N3 Cd1 O1 90.28(9) . 3_666 ?
N3 Cd1 N1 171.96(10) . . ?
N3 Cd1 N2 112.14(10) . . ?
C21 S2 Cd1 101.93(11) . 4_576 ?
Cd1 O1 Cd1 97.69(7) . 3_666 ?
C1 O1 Cd1 123.22(17) . 3_666 ?
C1 O1 Cd1 122.35(16) . . ?
C2 O2 C3 113.5(2) . . ?
C12 N1 Cd1 112.97(16) . . ?
C11 N1 Cd1 126.92(18) . . ?
C11 N1 C12 119.6(2) . . ?
Cd1 N2 H2 106.7 . . ?
C13 N2 Cd1 107.10(16) . . ?
C13 N2 H2 106.7 . . ?
C13 N2 C14 113.1(2) . . ?
C14 N2 Cd1 115.92(18) . . ?
C14 N2 H2 106.7 . . ?
C21 N3 Cd1 162.5(3) . . ?
O1 C1 C10 124.8(2) . . ?
O1 C1 C2 119.1(2) . . ?
C10 C1 C2 116.1(2) . . ?
C1 C10 C11 123.8(2) . . ?
C9 C10 C1 120.3(2) . . ?
C9 C10 C11 115.9(2) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.4(2) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
O2 C2 C1 119.6(2) . . ?
C4 C2 O2 118.0(2) . . ?
C4 C2 C1 122.4(3) . . ?
N3 C21 S2 178.0(3) . . ?
N1 C11 C10 126.0(2) . . ?
N1 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
N2 C13 C12 110.8(2) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C5 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C10 C9 H9 118.7 . . ?
C5 C9 C10 122.5(3) . . ?
C5 C9 H9 118.7 . . ?
C4 C5 C6 118.6(3) . . ?
C9 C5 C4 117.4(3) . . ?
C9 C5 C6 124.0(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 C20 118.1(3) . . ?
C20 C15 C14 120.5(3) . . ?
N2 C14 C15 113.9(3) . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.8(3) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C15 C20 H20 119.6 . . ?
C15 C20 C19 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C6 C7 H7 116.0 . . ?
C8 C7 C6 128.0(6) . . ?
C8 C7 H7 116.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C10 42.5(4) . . . . ?
Cd1 O1 C1 C10 -84.6(3) 3_666 . . . ?
Cd1 O1 C1 C2 94.6(3) 3_666 . . . ?
Cd1 O1 C1 C2 -138.3(2) . . . . ?
Cd1 N1 C12 C13 -31.4(3) . . . . ?
Cd1 N1 C11 C10 -9.1(4) . . . . ?
Cd1 N2 C13 C12 -47.3(3) . . . . ?
Cd1 N2 C14 C15 177.5(2) . . . . ?
O1 C1 C10 C11 -7.0(4) . . . . ?
O1 C1 C10 C9 173.3(3) . . . . ?
O1 C1 C2 O2 3.9(4) . . . . ?
O1 C1 C2 C4 -173.5(3) . . . . ?
O2 C2 C4 C5 -179.3(3) . . . . ?
N1 C12 C13 N2 53.9(3) . . . . ?
C1 C10 C11 N1 -11.5(5) . . . . ?
C1 C10 C9 C5 2.4(5) . . . . ?
C1 C2 C4 C5 -1.9(5) . . . . ?
C10 C1 C2 O2 -176.9(3) . . . . ?
C10 C1 C2 C4 5.7(4) . . . . ?
C10 C9 C5 C4 1.7(5) . . . . ?
C10 C9 C5 C6 -178.8(3) . . . . ?
C12 N1 C11 C10 179.7(3) . . . . ?
C2 C1 C10 C11 173.8(3) . . . . ?
C2 C1 C10 C9 -5.9(4) . . . . ?
C2 C4 C5 C9 -2.0(5) . . . . ?
C2 C4 C5 C6 178.5(3) . . . . ?
C11 N1 C12 C13 141.0(3) . . . . ?
C11 C10 C9 C5 -177.3(3) . . . . ?
C13 N2 C14 C15 -58.2(4) . . . . ?
C4 C5 C6 C7 173.1(4) . . . . ?
C9 C10 C11 N1 168.2(3) . . . . ?
C9 C5 C6 C7 -6.4(6) . . . . ?
C5 C6 C7 C8 128.4(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C15 C20 C19 C18 0.8(6) . . . . ?
C14 N2 C13 C12 -176.2(2) . . . . ?
C14 C15 C16 C17 -177.9(3) . . . . ?
C14 C15 C20 C19 177.6(3) . . . . ?
C3 O2 C2 C1 66.9(3) . . . . ?
C3 O2 C2 C4 -115.6(3) . . . . ?
C16 C15 C14 N2 103.8(4) . . . . ?
C16 C15 C20 C19 -0.4(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C20 C15 C14 N2 -74.0(4) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_sm11u_b
_database_code_depnum_ccdc_archive 'CCDC 2314430'
loop_
_audit_author_name
_audit_author_address
'Amrita Saha'
;Jadavpur University
India
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22.5 Cd N5 O2'
_chemical_formula_sum            'C22 H22.50 Cd N5 O2'
_chemical_formula_weight         501.35
_chemical_absolute_configuration unk
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4942(9)
_cell_length_b                   10.3261(7)
_cell_length_c                   15.7836(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.732(2)
_cell_angle_gamma                90
_cell_volume                     2128.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.159
_cell_measurement_theta_min      1.972
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_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                4034
_reflns_number_total             4713
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+2.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6AA,H6AB,H6B} of C6, All C(H,H) groups, All C(H,H,H,H)
  groups, All N(H) groups
 At 1.5 times of:
  {H3A,H3B,H3C} of C3
2. Others
 Fixed Sof: H6AA(0.5) H6AB(0.5) H6B(0.5) H9AA(0.5) H9AB(0.5) H9BC(0.5)
 H9BD(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5)
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C13(H13A,H13B), C6(H6AA,H6AB)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C10(H10), C21(H21), C20(H20), C17(H17), C18(H18), C19(H19),
 C6(H6B), C7(H7), C8(H8)
3.d X=CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51521(2) 0.53785(2) 0.61475(2) 0.03310(6) Uani 1 1 d . . . . .
O1 O 0.60259(13) 0.54803(16) 0.52715(12) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.79072(15) 0.48367(19) 0.53768(14) 0.0441(5) Uani 1 1 d . . . . .
N1 N 0.49283(17) 0.7543(2) 0.56816(16) 0.0397(5) Uani 1 1 d . . . . .
N2 N 0.38295(17) 0.6149(2) 0.64905(16) 0.0382(5) Uani 1 1 d . . . . .
H2 H 0.319190 0.602044 0.591964 0.046 Uiso 1 1 calc R U . . .
C1 C 0.66813(19) 0.6426(2) 0.53804(17) 0.0323(5) Uani 1 1 d . . . . .
C2 C 0.76507(19) 0.6129(3) 0.54186(17) 0.0354(6) Uani 1 1 d . . . . .
N3 N 0.5530(2) 0.3363(2) 0.67721(18) 0.0512(6) Uani 1 1 d . . . . .
N4 N 0.6501(2) 0.1433(3) 0.6778(2) 0.0664(8) Uani 1 1 d . . . . .
C11 C 0.64989(19) 0.7756(2) 0.54832(18) 0.0349(6) Uani 1 1 d . . . . .
C4 C 0.8348(2) 0.7072(3) 0.54743(19) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.896498 0.683028 0.547253 0.050 Uiso 1 1 calc R U . . .
N5 N 0.8364(2) 0.1111(3) 0.75197(18) 0.0558(7) Uani 1 1 d . . . . .
C12 C 0.5603(2) 0.8230(3) 0.55792(19) 0.0406(6) Uani 1 1 d . . . . .
H12 H 0.551411 0.912343 0.556424 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6041(2) 0.2496(3) 0.6803(2) 0.0453(7) Uani 1 1 d . . . . .
C23 C 0.7499(3) 0.1324(3) 0.7202(2) 0.0478(7) Uani 1 1 d . . . . .
C5 C 0.8148(2) 0.8376(3) 0.5533(2) 0.0448(7) Uani 1 1 d . . . . .
C16 C 0.2663(2) 0.5733(3) 0.7279(2) 0.0443(7) Uani 1 1 d . . . . .
C10 C 0.7232(2) 0.8693(3) 0.55480(19) 0.0421(6) Uani 1 1 d . . . . .
H10 H 0.709190 0.955982 0.560317 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3967(2) 0.7566(3) 0.6626(2) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.456559 0.774455 0.720974 0.057 Uiso 1 1 calc R U . . .
H14B H 0.337526 0.793848 0.666978 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1791(2) 0.5105(3) 0.6642(2) 0.0526(8) Uani 1 1 d . . . . .
H21 H 0.183779 0.455338 0.619597 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3685(2) 0.5499(3) 0.7260(2) 0.0484(7) Uani 1 1 d . . . . .
H15A H 0.422355 0.578568 0.785500 0.058 Uiso 1 1 calc R U . . .
H15B H 0.376963 0.457418 0.721286 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4099(2) 0.8180(3) 0.5814(2) 0.0501(7) Uani 1 1 d . . . . .
H13A H 0.346652 0.810515 0.524397 0.060 Uiso 1 1 calc R U . . .
H13B H 0.425504 0.909353 0.594160 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0861(3) 0.5287(4) 0.6659(3) 0.0631(9) Uani 1 1 d . . . . .
H20 H 0.028083 0.487248 0.621880 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2571(3) 0.6536(3) 0.7934(2) 0.0557(8) Uani 1 1 d . . . . .
H17 H 0.314424 0.697046 0.836525 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1632(3) 0.6704(4) 0.7958(3) 0.0637(9) Uani 1 1 d . . . . .
H18 H 0.158093 0.724485 0.840681 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8051(3) 0.4114(3) 0.6200(2) 0.0567(8) Uani 1 1 d . . . . .
H3A H 0.828917 0.325931 0.615935 0.085 Uiso 1 1 calc R U . . .
H3B H 0.741302 0.405658 0.624491 0.085 Uiso 1 1 calc R U . . .
H3C H 0.854877 0.454299 0.674771 0.085 Uiso 1 1 calc R U . . .
C19 C 0.0786(3) 0.6077(4) 0.7324(3) 0.0651(10) Uani 1 1 d . . . . .
H19 H 0.015823 0.618595 0.734272 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8951(3) 0.9383(4) 0.5628(3) 0.0775(12) Uani 1 1 d . . . . .
H6AA H 0.918471 0.978543 0.624172 0.093 Uiso 0.5 1 calc R U P A -1
H6AB H 0.953359 0.893811 0.561278 0.093 Uiso 0.5 1 calc R U P A -1
H6B H 0.962754 0.911813 0.583084 0.093 Uiso 0.5 1 calc R U P B 1
C9 C 0.8790(4) 1.1572(5) 0.4936(4) 0.1053(17) Uani 1 1 d . . . . .
H9AA H 0.919643 1.197905 0.550255 0.126 Uiso 0.5 1 calc R U P C -1
H9AB H 0.850185 1.205224 0.438354 0.126 Uiso 0.5 1 calc R U P C -1
H9BC H 0.910202 1.143185 0.453945 0.126 Uiso 0.5 1 calc R U P D 1
H9BD H 0.853234 1.238708 0.496722 0.126 Uiso 0.5 1 calc R U P D 1
C7 C 0.8633(8) 1.0406(9) 0.4919(6) 0.072(3) Uani 0.5 1 d . . P E -1
H7 H 0.821739 1.010244 0.431802 0.086 Uiso 0.5 1 calc R U P E -1
C8 C 0.8716(6) 1.0672(7) 0.5425(7) 0.0600(19) Uani 0.5 1 d . . P E 1
H8 H 0.838729 1.097457 0.577801 0.072 Uiso 0.5 1 calc R U P E 1


_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 O1 2.2467(17) . ?
Cd1 O1 2.3233(17) 3_666 ?
Cd1 N1 2.331(2) . ?
Cd1 N2 2.346(2) . ?
Cd1 N3 2.266(2) . ?
Cd1 N5 2.387(3) 2_656 ?
O1 C1 1.320(3) . ?
O2 C2 1.395(3) . ?
O2 C3 1.433(4) . ?
N1 C12 1.274(3) . ?
N1 C13 1.463(3) . ?
N2 H2 0.9800 . ?
N2 C14 1.480(4) . ?
N2 C15 1.480(3) . ?
C1 C2 1.413(3) . ?
C1 C11 1.421(4) . ?
C2 C4 1.378(4) . ?
N3 C22 1.149(4) . ?
N4 C22 1.294(4) . ?
N4 C23 1.308(4) . ?
C11 C12 1.456(4) . ?
C11 C10 1.408(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
N5 C23 1.151(4) . ?
C12 H12 0.9300 . ?
C5 C10 1.378(4) . ?
C5 C6 1.519(4) . ?
C16 C21 1.387(4) . ?
C16 C15 1.514(4) . ?
C16 C17 1.376(4) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.515(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.374(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.371(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C19 H19 0.9300 . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6B 0.9300 . ?
C6 C7 1.461(10) . ?
C6 C8 1.377(8) . ?
C9 H9AA 0.9300 . ?
C9 H9AB 0.9300 . ?
C9 H9BC 0.9300 . ?
C9 H9BD 0.9300 . ?
C9 C7 1.224(10) . ?
C9 C8 1.242(9) . ?
C7 H7 0.9300 . ?
C7 C8 0.803(9) . ?
C8 H8 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
O1 Cd1 O1 78.42(6) . 3_666 ?
O1 Cd1 N1 78.43(7) . . ?
O1 Cd1 N1 96.80(7) 3_666 . ?
O1 Cd1 N2 91.13(7) 3_666 . ?
O1 Cd1 N2 149.52(7) . . ?
O1 Cd1 N3 102.49(8) . . ?
O1 Cd1 N5 89.67(8) . 2_656 ?
O1 Cd1 N5 167.07(8) 3_666 2_656 ?
N1 Cd1 N2 74.45(8) . . ?
N1 Cd1 N5 85.59(9) . 2_656 ?
N2 Cd1 N5 101.74(9) . 2_656 ?
N3 Cd1 O1 90.38(8) . 3_666 ?
N3 Cd1 N1 172.79(9) . . ?
N3 Cd1 N2 106.18(9) . . ?
N3 Cd1 N5 87.26(9) . 2_656 ?
Cd1 O1 Cd1 101.57(6) . 3_666 ?
C1 O1 Cd1 126.43(15) . 3_666 ?
C1 O1 Cd1 121.37(15) . . ?
C2 O2 C3 113.1(2) . . ?
C12 N1 Cd1 124.40(18) . . ?
C12 N1 C13 119.4(2) . . ?
C13 N1 Cd1 113.38(17) . . ?
Cd1 N2 H2 106.3 . . ?
C14 N2 Cd1 107.22(16) . . ?
C14 N2 H2 106.3 . . ?
C14 N2 C15 112.8(2) . . ?
C15 N2 Cd1 117.17(16) . . ?
C15 N2 H2 106.3 . . ?
O1 C1 C2 119.4(2) . . ?
O1 C1 C11 124.8(2) . . ?
C2 C1 C11 115.8(2) . . ?
O2 C2 C1 119.0(2) . . ?
C4 C2 O2 118.4(2) . . ?
C4 C2 C1 122.5(3) . . ?
C22 N3 Cd1 139.8(2) . . ?
C22 N4 C23 121.8(3) . . ?
C1 C11 C12 123.8(2) . . ?
C10 C11 C1 120.1(2) . . ?
C10 C11 C12 116.1(2) . . ?
C2 C4 H4 119.3 . . ?
C2 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C23 N5 Cd1 147.0(2) . 2_646 ?
N1 C12 C11 126.4(3) . . ?
N1 C12 H12 116.8 . . ?
C11 C12 H12 116.8 . . ?
N3 C22 N4 172.2(3) . . ?
N5 C23 N4 172.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C10 C5 C4 117.5(3) . . ?
C10 C5 C6 122.7(3) . . ?
C21 C16 C15 120.2(3) . . ?
C17 C16 C21 118.1(3) . . ?
C17 C16 C15 121.7(3) . . ?
C11 C10 H10 118.7 . . ?
C5 C10 C11 122.5(3) . . ?
C5 C10 H10 118.7 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 C13 110.5(2) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
N2 C15 C16 115.6(2) . . ?
N2 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
N1 C13 C14 110.2(2) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C5 C6 H6AA 108.2 . . ?
C5 C6 H6AB 108.2 . . ?
C5 C6 H6B 118.8 . . ?
H6AA C6 H6AB 107.3 . . ?
H6AA C6 H6B 85.6 . . ?
H6AB C6 H6B 21.8 . . ?
C7 C6 C5 116.5(4) . . ?
C7 C6 H6AA 108.2 . . ?
C7 C6 H6AB 108.2 . . ?
C7 C6 H6B 114.3 . . ?
C8 C6 C5 122.4(4) . . ?
C8 C6 H6AA 76.2 . . ?
C8 C6 H6AB 125.6 . . ?
C8 C6 H6B 118.8 . . ?
C8 C6 C7 32.7(4) . . ?
H9AA C9 H9AB 120.0 . . ?
H9AA C9 H9BC 115.3 . . ?
H9AA C9 H9BD 69.1 . . ?
H9AB C9 H9BC 66.6 . . ?
H9AB C9 H9BD 62.6 . . ?
H9BC C9 H9BD 120.0 . . ?
C7 C9 H9AA 120.0 . . ?
C7 C9 H9AB 120.0 . . ?
C7 C9 H9BC 88.3 . . ?
C7 C9 H9BD 144.8 . . ?
C7 C9 C8 38.0(4) . . ?
C8 C9 H9AA 86.0 . . ?
C8 C9 H9AB 149.0 . . ?
C8 C9 H9BC 120.0 . . ?
C8 C9 H9BD 120.0 . . ?
C6 C7 H7 112.7 . . ?
C9 C7 C6 134.5(8) . . ?
C9 C7 H7 112.7 . . ?
C8 C7 C6 67.9(10) . . ?
C8 C7 C9 72.2(10) . . ?
C8 C7 H7 151.8 . . ?
C6 C8 H8 109.0 . . ?
C9 C8 C6 142.1(9) . . ?
C9 C8 H8 109.0 . . ?
C7 C8 C6 79.4(11) . . ?
C7 C8 C9 69.7(10) . . ?
C7 C8 H8 144.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 134.74(19) . . . . ?
Cd1 O1 C1 C2 -87.4(3) 3_666 . . . ?
Cd1 O1 C1 C11 93.9(3) 3_666 . . . ?
Cd1 O1 C1 C11 -44.0(3) . . . . ?
Cd1 N1 C12 C11 17.4(4) . . . . ?
Cd1 N1 C13 C14 28.8(3) . . . . ?
Cd1 N2 C14 C13 50.2(3) . . . . ?
Cd1 N2 C15 C16 -162.7(2) . . . . ?
O1 C1 C2 O2 -2.5(4) . . . . ?
O1 C1 C2 C4 176.0(2) . . . . ?
O1 C1 C11 C12 6.6(4) . . . . ?
O1 C1 C11 C10 -176.8(2) . . . . ?
O2 C2 C4 C5 -179.0(2) . . . . ?
N2 C14 C13 N1 -53.8(3) . . . . ?
C1 C2 C4 C5 2.5(4) . . . . ?
C1 C11 C12 N1 7.7(4) . . . . ?
C1 C11 C10 C5 -1.2(4) . . . . ?
C2 C1 C11 C12 -172.1(2) . . . . ?
C2 C1 C11 C10 4.4(4) . . . . ?
C2 C4 C5 C10 1.0(4) . . . . ?
C2 C4 C5 C6 177.8(3) . . . . ?
C11 C1 C2 O2 176.4(2) . . . . ?
C11 C1 C2 C4 -5.1(4) . . . . ?
C4 C5 C10 C11 -1.6(4) . . . . ?
C4 C5 C6 C7 124.0(5) . . . . ?
C4 C5 C6 C8 161.1(6) . . . . ?
C12 N1 C13 C14 -132.9(3) . . . . ?
C12 C11 C10 C5 175.6(3) . . . . ?
C5 C6 C7 C9 140.1(10) . . . . ?
C5 C6 C7 C8 109.5(9) . . . . ?
C5 C6 C8 C9 -124.8(11) . . . . ?
C5 C6 C8 C7 -89.3(10) . . . . ?
C16 C21 C20 C19 -1.3(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C10 C11 C12 N1 -169.0(3) . . . . ?
C10 C5 C6 C7 -59.3(6) . . . . ?
C10 C5 C6 C8 -22.2(8) . . . . ?
C14 N2 C15 C16 72.1(3) . . . . ?
C21 C16 C15 N2 75.8(4) . . . . ?
C21 C16 C17 C18 0.4(5) . . . . ?
C21 C20 C19 C18 1.3(6) . . . . ?
C15 N2 C14 C13 -179.4(2) . . . . ?
C15 C16 C21 C20 178.8(3) . . . . ?
C15 C16 C17 C18 -177.9(3) . . . . ?
C13 N1 C12 C11 177.0(3) . . . . ?
C17 C16 C21 C20 0.5(5) . . . . ?
C17 C16 C15 N2 -106.0(3) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C3 O2 C2 C1 -69.0(3) . . . . ?
C3 O2 C2 C4 112.5(3) . . . . ?
C6 C5 C10 C11 -178.4(3) . . . . ?
C6 C7 C8 C9 157.6(5) . . . . ?
C9 C7 C8 C6 -157.6(5) . . . . ?
C7 C6 C8 C9 -35.6(11) . . . . ?
C7 C9 C8 C6 37.5(12) . . . . ?
C8 C6 C7 C9 30.6(8) . . . . ?
C8 C9 C7 C6 -29.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
