# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_sm_eh_2a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530944'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_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         'C52 H38 Cd Cl2 N2 O6'
_chemical_formula_sum            'C52 H38 Cd Cl2 N2 O6'
_chemical_formula_weight         970.15
_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'
Cl Cl 0.1484 0.1585 '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                   8.7835(4)
_cell_length_b                   11.0882(4)
_cell_length_c                   12.0442(5)
_cell_angle_alpha                81.5900(10)
_cell_angle_beta                 86.468(2)
_cell_angle_gamma                72.9630(10)
_cell_volume                     1109.27(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3321
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1887 before and 0.1272 after correction.
The Ratio of minimum to maximum transmission is 0.4455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1789
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4002
_reflns_number_total             5097
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.031
_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)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C7(H7), C5(H5), C2(H2), C1(H1), C10(H10), C4(H4), C6(H6),
 C18(H18), C21(H21), C13(H13), C19(H19), C11(H11), C20(H20), C12(H12)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_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 0.000000 0.000000 0.03587(14) Uani 1 2 d S . P . .
Cl1 Cl -0.35525(11) 0.54358(9) 0.07463(10) 0.0614(3) Uani 1 1 d . . . . .
O2 O 0.3225(3) 0.1990(2) -0.0203(2) 0.0461(6) Uani 1 1 d . . . . .
N1 N 0.6371(3) 0.0592(3) 0.1309(2) 0.0416(7) Uani 1 1 d . . . . .
O1 O 0.6574(4) 0.0612(2) -0.1487(2) 0.0638(8) Uani 1 1 d . . . . .
C24 C 0.1037(4) 0.3737(3) 0.0165(3) 0.0336(7) Uani 1 1 d . . . . .
O3 O 0.1581(4) 0.1714(3) 0.1214(3) 0.0829(11) Uani 1 1 d . . . . .
C25 C -0.0559(4) 0.4023(3) 0.0483(3) 0.0374(7) Uani 1 1 d . . . . .
H25 H -0.095872 0.336505 0.081827 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9745(5) 0.3009(3) 0.4875(3) 0.0445(8) Uani 1 1 d . . . . .
C9 C 0.8852(4) 0.3729(3) 0.5689(3) 0.0421(8) Uani 1 1 d . . . . .
C26 C -0.1581(4) 0.5246(3) 0.0322(3) 0.0375(7) Uani 1 1 d . . . . .
C14 C 0.9665(5) 0.4040(4) 0.6553(3) 0.0469(9) Uani 1 1 d . . . . .
C23 C 0.2037(4) 0.2361(3) 0.0407(3) 0.0401(8) Uani 1 1 d . . . . .
C15 C 1.1306(5) 0.3617(4) 0.6577(3) 0.0523(10) Uani 1 1 d . . . . .
H15 H 1.182665 0.381811 0.714267 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8865(5) 0.2708(4) 0.3989(3) 0.0471(9) Uani 1 1 d . . . . .
H7 H 0.817168 0.339350 0.356268 0.057 Uiso 1 1 calc R U . . .
C17 C 1.1420(4) 0.2602(3) 0.4895(3) 0.0457(8) Uani 1 1 d . . . . .
C5 C 0.7391(5) -0.0292(4) 0.1988(3) 0.0567(10) Uani 1 1 d . . . . .
H5 H 0.752215 -0.114475 0.193152 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8071(4) 0.1261(3) 0.2910(3) 0.0419(8) Uani 1 1 d . . . . .
C2 C 0.6970(4) 0.2172(3) 0.2207(3) 0.0435(8) Uani 1 1 d . . . . .
H2 H 0.677671 0.303215 0.225980 0.052 Uiso 1 1 calc R U . . .
C16 C 1.2206(5) 0.2900(4) 0.5783(3) 0.0494(9) Uani 1 1 d . . . . .
C1 C 0.6179(4) 0.1798(3) 0.1443(3) 0.0452(8) Uani 1 1 d . . . . .
H1 H 0.545721 0.242866 0.098566 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7155(5) 0.4141(4) 0.5720(3) 0.0537(10) Uani 1 1 d . . . . .
H10 H 0.659808 0.393406 0.517887 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8266(5) 0.0001(4) 0.2773(3) 0.0574(11) Uani 1 1 d . . . . .
H4 H 0.898897 -0.064921 0.321246 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8972(5) 0.1571(4) 0.3749(3) 0.0522(9) Uani 1 1 d . . . . .
H6 H 0.969898 0.089087 0.415606 0.063 Uiso 1 1 calc R U . . .
C18 C 1.2401(5) 0.1910(4) 0.4074(3) 0.0554(10) Uani 1 1 d . . . . .
H18 H 1.192793 0.174926 0.346345 0.067 Uiso 1 1 calc R U . . .
C21 C 1.3896(5) 0.2440(4) 0.5839(4) 0.0663(12) Uani 1 1 d . . . . .
H21 H 1.441239 0.262075 0.641810 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8741(6) 0.4776(4) 0.7371(3) 0.0613(11) Uani 1 1 d . . . . .
H13 H 0.925577 0.500065 0.792572 0.074 Uiso 1 1 calc R U . . .
C19 C 1.3984(5) 0.1489(4) 0.4165(4) 0.0684(12) Uani 1 1 d . . . . .
H19 H 1.458933 0.101911 0.362844 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6333(5) 0.4828(4) 0.6522(4) 0.0633(11) Uani 1 1 d . . . . .
H11 H 0.522604 0.508751 0.652111 0.076 Uiso 1 1 calc R U . . .
C20 C 1.4757(6) 0.1747(5) 0.5066(5) 0.0755(14) Uani 1 1 d . . . . .
H20 H 1.585842 0.143674 0.512231 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7139(6) 0.5150(5) 0.7352(4) 0.0675(12) Uani 1 1 d . . . . .
H12 H 0.656078 0.562533 0.789433 0.081 Uiso 1 1 calc R U . . .
C27 C 0.7361(8) 0.1634(5) -0.1589(6) 0.126(3) Uani 1 1 d . . . . .
H27A H 0.773021 0.178571 -0.234933 0.189 Uiso 1 1 calc R U . . .
H27B H 0.824904 0.138074 -0.109515 0.189 Uiso 1 1 calc R U . . .
H27C H 0.661488 0.239938 -0.139002 0.189 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 O2 2.287(2) 2_655 ?
Cd1 O2 2.287(2) . ?
Cd1 N1 2.317(3) 2_655 ?
Cd1 N1 2.317(3) . ?
Cd1 O1 2.339(3) . ?
Cd1 O1 2.339(3) 2_655 ?
Cl1 C26 1.735(3) . ?
O2 C23 1.242(4) . ?
N1 C5 1.332(4) . ?
N1 C1 1.331(4) . ?
O1 C27 1.478(6) . ?
C24 C25 1.385(4) . ?
C24 C26 1.390(4) 2_565 ?
C24 C23 1.518(4) . ?
O3 C23 1.239(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C8 C9 1.407(5) . ?
C8 C7 1.485(5) . ?
C8 C17 1.407(5) . ?
C9 C14 1.432(5) . ?
C9 C10 1.425(5) . ?
C14 C15 1.380(5) . ?
C14 C13 1.430(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.310(5) . ?
C17 C16 1.434(5) . ?
C17 C18 1.428(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(5) . ?
C3 C2 1.397(5) . ?
C3 C4 1.389(5) . ?
C3 C6 1.458(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.363(5) . ?
C16 C21 1.424(5) . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(6) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.337(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.346(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.346(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.420(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(6) . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O2 Cd1 O2 180.0 2_655 . ?
O2 Cd1 N1 90.23(9) . . ?
O2 Cd1 N1 89.78(9) . 2_655 ?
O2 Cd1 N1 89.77(9) 2_655 . ?
O2 Cd1 N1 90.22(9) 2_655 2_655 ?
O2 Cd1 O1 89.08(9) 2_655 . ?
O2 Cd1 O1 90.92(9) 2_655 2_655 ?
O2 Cd1 O1 90.92(9) . . ?
O2 Cd1 O1 89.08(9) . 2_655 ?
N1 Cd1 N1 180.0 . 2_655 ?
N1 Cd1 O1 92.34(11) 2_655 2_655 ?
N1 Cd1 O1 87.66(11) 2_655 . ?
N1 Cd1 O1 92.34(11) . . ?
N1 Cd1 O1 87.66(11) . 2_655 ?
O1 Cd1 O1 180.0 . 2_655 ?
C23 O2 Cd1 125.7(2) . . ?
C5 N1 Cd1 120.2(2) . . ?
C1 N1 Cd1 123.2(2) . . ?
C1 N1 C5 116.6(3) . . ?
C27 O1 Cd1 128.4(3) . . ?
C25 C24 C26 116.5(3) . 2_565 ?
C25 C24 C23 117.5(3) . . ?
C26 C24 C23 126.0(3) 2_565 . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.7(3) . . ?
C26 C25 H25 118.6 . . ?
C9 C8 C7 117.9(3) . . ?
C17 C8 C9 120.9(3) . . ?
C17 C8 C7 121.2(3) . . ?
C8 C9 C14 119.3(3) . . ?
C8 C9 C10 123.1(3) . . ?
C10 C9 C14 117.6(3) . . ?
C24 C26 Cl1 122.3(2) 2_565 . ?
C25 C26 Cl1 116.9(3) . . ?
C25 C26 C24 120.8(3) . 2_565 ?
C15 C14 C9 119.4(3) . . ?
C15 C14 C13 122.0(4) . . ?
C13 C14 C9 118.6(4) . . ?
O2 C23 C24 118.0(3) . . ?
O3 C23 O2 126.2(3) . . ?
O3 C23 C24 115.8(3) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C8 C7 H7 116.9 . . ?
C6 C7 C8 126.3(4) . . ?
C6 C7 H7 116.9 . . ?
C8 C17 C16 118.9(3) . . ?
C8 C17 C18 123.8(3) . . ?
C18 C17 C16 117.3(4) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C2 C3 C6 123.8(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C6 120.6(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 C21 121.3(4) . . ?
C21 C16 C17 119.2(4) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C7 C6 C3 126.8(4) . . ?
C7 C6 H6 116.6 . . ?
C3 C6 H6 116.6 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O2 C23 C24 177.5(2) . . . . ?
Cd1 O2 C23 O3 -2.0(6) . . . . ?
Cd1 N1 C5 C4 178.9(3) . . . . ?
Cd1 N1 C1 C2 179.9(3) . . . . ?
N1 C5 C4 C3 2.0(7) . . . . ?
C24 C25 C26 Cl1 178.9(3) . . . . ?
C24 C25 C26 C24 -0.6(6) . . . 2_565 ?
C25 C24 C23 O2 153.4(3) . . . . ?
C25 C24 C23 O3 -27.1(5) . . . . ?
C8 C9 C14 C15 -0.7(5) . . . . ?
C8 C9 C14 C13 179.8(4) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
C8 C7 C6 C3 177.5(4) . . . . ?
C8 C17 C16 C15 -2.2(5) . . . . ?
C8 C17 C16 C21 177.0(3) . . . . ?
C8 C17 C18 C19 -176.4(4) . . . . ?
C9 C8 C7 C6 -124.1(4) . . . . ?
C9 C8 C17 C16 2.0(5) . . . . ?
C9 C8 C17 C18 -177.6(3) . . . . ?
C9 C14 C15 C16 0.4(6) . . . . ?
C9 C14 C13 C12 1.4(6) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C26 C24 C25 C26 0.6(5) 2_565 . . . ?
C26 C24 C23 O2 -28.5(5) 2_565 . . . ?
C26 C24 C23 O3 151.1(4) 2_565 . . . ?
C14 C9 C10 C11 1.5(6) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C14 C15 C16 C21 -178.2(4) . . . . ?
C14 C13 C12 C11 -0.2(7) . . . . ?
C23 C24 C25 C26 179.0(3) . . . . ?
C15 C14 C13 C12 -178.1(4) . . . . ?
C15 C16 C21 C20 -180.0(4) . . . . ?
C7 C8 C9 C14 -179.7(3) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
C7 C8 C17 C16 -178.9(3) . . . . ?
C7 C8 C17 C18 1.5(5) . . . . ?
C17 C8 C9 C14 -0.5(5) . . . . ?
C17 C8 C9 C10 -178.7(3) . . . . ?
C17 C8 C7 C6 56.7(6) . . . . ?
C17 C16 C21 C20 0.8(6) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C3 C2 C1 N1 0.2(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C6 C7 2.0(6) . . . . ?
C16 C17 C18 C19 3.9(6) . . . . ?
C16 C21 C20 C19 1.4(7) . . . . ?
C1 N1 C5 C4 -2.3(6) . . . . ?
C10 C9 C14 C15 177.6(3) . . . . ?
C10 C9 C14 C13 -2.0(5) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C4 C3 C6 C7 -177.6(4) . . . . ?
C6 C3 C2 C1 179.9(4) . . . . ?
C6 C3 C4 C5 179.0(4) . . . . ?
C18 C17 C16 C15 177.4(3) . . . . ?
C18 C17 C16 C21 -3.4(5) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C13 C14 C15 C16 179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_EH_4A_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2530945'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-02 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         'C51 H38 Br2 Cd N2 O6'
_chemical_formula_sum            'C51 H38 Br2 Cd N2 O6'
_chemical_formula_weight         1047.05

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.168(2)
_cell_length_b                   28.283(6)
_cell_length_c                   8.685(2)
_cell_angle_alpha                90
_cell_angle_beta                 81.61(3)
_cell_angle_gamma                90
_cell_volume                     2227.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.370
_cell_measurement_theta_max      27.197

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1048.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101837
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9883
_reflns_number_gt                8255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_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)+(0.0538P)²+1.0874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.480(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9883
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.010

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 0.49952(9) 0.50157(5) 0.75074(10) 0.03694(10) Uani 1 1 d . . . . .
Br1 Br 0.94427(13) 0.45408(3) -0.07736(12) 0.0563(3) Uani 1 1 d . . . . .
Br2 Br 1.05505(12) 0.54884(3) 0.57935(12) 0.0553(3) Uani 1 1 d . . . . .
O6 O 1.3017(7) 0.4926(3) -0.0638(7) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.4107(11) 0.5751(4) 0.6870(11) 0.090(3) Uani 1 1 d . . . . .
O5 O 1.1954(10) 0.5624(4) -0.0862(10) 0.078(3) Uani 1 1 d . . . . .
H5 H 1.197713 0.559846 -0.180581 0.117 Uiso 1 1 calc R U . . .
C28 C 1.1182(11) 0.5321(4) 0.2595(10) 0.040(2) Uani 1 1 d . . . . .
H28 H 1.199582 0.551238 0.265745 0.048 Uiso 1 1 calc R U . . .
N1 N 0.3785(10) 0.4590(3) 0.5772(10) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.7966(10) 0.4778(4) 0.5280(11) 0.041(2) Uani 1 1 d . . . . .
C29 C 1.0193(11) 0.5219(4) 0.3873(10) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.7314(11) 0.5714(4) 0.8789(12) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.759380 0.574046 0.771874 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8129(12) 0.5962(5) 0.9730(15) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.891597 0.615358 0.932376 0.076 Uiso 1 1 calc R U . . .
C44 C 1.2002(17) 0.7105(5) 1.5373(16) 0.072(4) Uani 1 1 d . . . . .
H44 H 1.255799 0.722680 1.609513 0.087 Uiso 1 1 calc R U . . .
C49 C 1.2660(15) 0.6605(5) 1.1439(15) 0.067(3) Uani 1 1 d . . . . .
H49 H 1.213351 0.644861 1.075644 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9017(9) 0.4897(3) 0.3844(10) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.9778(9) 0.4819(4) 0.1102(10) 0.035(2) Uani 1 1 d . . . . .
O3 O 0.6988(7) 0.5100(3) 0.5684(8) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.4138(13) 0.4616(4) 0.4188(11) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.495187 0.479966 0.380450 0.066 Uiso 1 1 calc R U . . .
C45 C 1.2721(13) 0.6999(4) 1.3932(16) 0.055(3) Uani 1 1 d . . . . .
C26 C 1.0915(10) 0.5117(4) 0.1119(9) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6140(8) 0.5435(3) 0.9291(10) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.8508(10) 0.6135(4) 1.2503(12) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.829925 0.603347 1.353119 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7695(12) 0.5907(4) 1.1356(12) 0.047(3) Uani 1 1 d . . . . .
C24 C 0.8883(9) 0.4696(4) 0.2499(10) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.816825 0.446384 0.247550 0.044 Uiso 1 1 calc R U . . .
O4 O 0.8061(7) 0.4394(3) 0.5957(8) 0.0548(19) Uani 1 1 d . . . . .
C17 C 0.0119(16) 0.2854(6) -0.2417(13) 0.076(5) Uani 1 1 d . . . . .
H17 H -0.043995 0.274417 -0.315415 0.091 Uiso 1 1 calc R U . . .
C43 C 1.0505(14) 0.7046(4) 1.5845(14) 0.056(3) Uani 1 1 d . . . . .
C36 C 0.9465(12) 0.6456(5) 1.2199(15) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.965080 0.655953 1.117253 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6452(13) 0.5626(5) 1.1810(13) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.611192 0.559512 1.286753 0.076 Uiso 1 1 calc R U . . .
C37 C 1.0355(14) 0.6695(4) 1.3363(15) 0.057(3) Uani 1 1 d . . . . .
C48 C 1.4084(14) 0.6655(5) 1.0949(16) 0.077(4) Uani 1 1 d . . . . .
H48 H 1.454379 0.651921 1.003058 0.093 Uiso 1 1 calc R U . . .
C4 C 0.3424(13) 0.4403(5) 0.3127(12) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.370202 0.445089 0.206498 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1899(12) 0.3263(4) 0.2136(14) 0.050(3) Uani 1 1 d . . . . .
C21 C 0.0368(14) 0.3178(4) 0.0176(14) 0.056(3) Uani 1 1 d . . . . .
C8 C -0.0300(13) 0.3331(4) 0.1703(12) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.2302(11) 0.4120(4) 0.3668(13) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.5702(12) 0.5393(5) 1.0775(12) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.488839 0.520627 1.113693 0.069 Uiso 1 1 calc R U . . .
C50 C 0.4375(9) 0.6091(2) 0.5844(10) 0.075(2) Uani 1 1 d . . . . .
H50A H 0.401047 0.600271 0.490312 0.112 Uiso 1 1 calc R U . . .
H50B H 0.541891 0.614447 0.562469 0.112 Uiso 1 1 calc R U . . .
H50C H 0.389281 0.637538 0.625038 0.112 Uiso 1 1 calc R U . . .
C2 C 1.1801(14) 0.6758(4) 1.2880(15) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.0521(15) 0.3531(4) 0.2769(13) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.037143 0.340886 0.377427 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1500(12) 0.3882(4) 0.2486(12) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.170574 0.398860 0.146462 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8125(16) 0.6824(4) 1.5361(16) 0.071(4) Uani 1 1 d . . . . .
H39 H 0.750564 0.671539 1.467981 0.085 Uiso 1 1 calc R U . . .
C46 C 1.4233(15) 0.7064(5) 1.3297(19) 0.075(4) Uani 1 1 d . . . . .
H46 H 1.482351 0.721507 1.393022 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1895(14) 0.3195(5) -0.0313(16) 0.066(4) Uani 1 1 d . . . . .
H20 H 0.251470 0.331299 0.035326 0.079 Uiso 1 1 calc R U . . .
C40 C 0.7503(19) 0.6954(5) 1.6821(18) 0.084(4) Uani 1 1 d . . . . .
H40 H 0.649299 0.692178 1.712865 0.101 Uiso 1 1 calc R U . . .
C38 C 0.9677(13) 0.6844(4) 1.4812(15) 0.053(3) Uani 1 1 d . . . . .
C47 C 1.4871(13) 0.6935(6) 1.193(2) 0.086(4) Uani 1 1 d . . . . .
H47 H 1.584133 0.702310 1.159036 0.103 Uiso 1 1 calc R U . . .
O1 O 0.5877(9) 0.4295(3) 0.8221(10) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.519834 0.405074 0.825404 0.115 Uiso 1 1 d R U . . .
H1B H 0.604953 0.429537 0.923991 0.115 Uiso 1 1 d R U . . .
C13 C -0.4256(16) 0.2935(5) 0.1577(18) 0.071(4) Uani 1 1 d . . . . .
H13 H -0.477632 0.276088 0.092946 0.085 Uiso 1 1 calc R U . . .
C1 C 0.2661(13) 0.4326(5) 0.6289(16) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.235857 0.428956 0.735221 0.078 Uiso 1 1 calc R U . . .
C12 C -0.4915(14) 0.3103(6) 0.294(2) 0.081(4) Uani 1 1 d . . . . .
H12 H -0.592475 0.306206 0.322001 0.097 Uiso 1 1 calc R U . . .
C19 C 0.2462(18) 0.3043(6) -0.1727(17) 0.084(5) Uani 1 1 d . . . . .
H19 H 0.348205 0.303868 -0.199641 0.101 Uiso 1 1 calc R U . . .
C16 C -0.0612(16) 0.2977(4) -0.0896(15) 0.061(3) Uani 1 1 d . . . . .
C14 C -0.2691(15) 0.3034(4) 0.1145(16) 0.063(3) Uani 1 1 d . . . . .
C11 C -0.4124(17) 0.3332(5) 0.3904(17) 0.086(5) Uani 1 1 d . . . . .
H11 H -0.463581 0.342888 0.485484 0.103 Uiso 1 1 calc R U . . .
C51 C 0.1922(13) 0.4097(5) 0.5213(13) 0.059(3) Uani 1 1 d . . . . .
H51 H 0.110249 0.391588 0.559580 0.071 Uiso 1 1 calc R U . . .
C10 C -0.2580(14) 0.3440(5) 0.3617(16) 0.068(4) Uani 1 1 d . . . . .
H10 H -0.208081 0.360425 0.430602 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1596(19) 0.2893(6) -0.2813(18) 0.095(5) Uani 1 1 d . . . . .
H18 H 0.203300 0.281764 -0.381727 0.114 Uiso 1 1 calc R U . . .
C15 C -0.2069(13) 0.2880(4) -0.0362(15) 0.056(3) Uani 1 1 d . . . . .
H15 H -0.263989 0.271602 -0.098417 0.067 Uiso 1 1 calc R U . . .
C42 C 0.9837(18) 0.7183(6) 1.7367(15) 0.088(6) Uani 1 1 d . . . . .
H42 H 1.043844 0.730957 1.803683 0.106 Uiso 1 1 calc R U . . .
C41 C 0.842(2) 0.7140(5) 1.7878(16) 0.090(5) Uani 1 1 d . . . . .
H41 H 0.802573 0.722803 1.888519 0.108 Uiso 1 1 calc R U . . .
C27 C 1.2068(10) 0.5231(4) -0.0290(9) 0.041(3) Uani 1 1 d . . . . .


_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 2.249(6) . ?
Cd1 O6 2.257(6) 1_456 ?
Cd1 O1 2.309(8) . ?
Cd1 N1 2.333(9) . ?
Cd1 N2 2.321(8) . ?
Cd1 O7 2.330(10) . ?
Br1 C25 1.874(9) . ?
Br2 C29 1.907(10) . ?
O6 C27 1.232(13) . ?
O7 C50 1.308(11) . ?
O5 C27 1.227(13) . ?
O5 H5 0.8200 . ?
C28 C29 1.358(13) . ?
C28 C26 1.459(12) . ?
C28 H28 0.9300 . ?
N1 C1 1.300(14) . ?
N1 C5 1.368(12) . ?
C22 O4 1.242(12) . ?
C22 O3 1.290(12) . ?
C22 C23 1.498(12) . ?
C29 C23 1.415(13) . ?
C34 N2 1.355(13) . ?
C34 C33 1.377(15) . ?
C34 H34 0.9300 . ?
C33 C32 1.419(15) . ?
C33 H33 0.9300 . ?
C44 C45 1.361(18) . ?
C44 C43 1.384(18) . ?
C44 H44 0.9300 . ?
C49 C48 1.320(17) . ?
C49 C2 1.445(17) . ?
C49 H49 0.9300 . ?
C23 C24 1.322(13) . ?
C25 C26 1.343(14) . ?
C25 C24 1.405(11) . ?
C5 C4 1.349(14) . ?
C5 H5A 0.9300 . ?
C45 C46 1.427(17) . ?
C45 C2 1.496(15) . ?
C26 C27 1.530(11) . ?
N2 C30 1.298(12) . ?
C35 C36 1.264(16) . ?
C35 C32 1.477(13) . ?
C35 H35 0.9300 . ?
C32 C31 1.397(16) . ?
C24 H24 0.9300 . ?
C17 C18 1.352(18) . ?
C17 C16 1.435(17) . ?
C17 H17 0.9300 . ?
C43 C38 1.380(15) . ?
C43 C42 1.427(17) . ?
C36 C37 1.545(16) . ?
C36 H36 0.9300 . ?
C31 C30 1.377(15) . ?
C31 H31 0.9300 . ?
C37 C2 1.342(17) . ?
C37 C38 1.386(17) . ?
C48 C47 1.434(19) . ?
C48 H48 0.9300 . ?
C4 C3 1.334(15) . ?
C4 H4 0.9300 . ?
C9 C14 1.368(17) . ?
C9 C10 1.436(17) . ?
C9 C8 1.471(15) . ?
C21 C20 1.404(17) . ?
C21 C8 1.445(16) . ?
C21 C16 1.496(15) . ?
C8 C7 1.397(17) . ?
C3 C51 1.337(15) . ?
C3 C6 1.506(15) . ?
C30 H30 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C7 C6 1.335(16) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C39 C40 1.364(19) . ?
C39 C38 1.434(18) . ?
C39 H39 0.9300 . ?
C46 C47 1.30(2) . ?
C46 H46 0.9300 . ?
C20 C19 1.333(19) . ?
C20 H20 0.9300 . ?
C40 C41 1.431(19) . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
O1 H1A 0.9279 . ?
O1 H1B 0.9211 . ?
C13 C12 1.33(2) . ?
C13 C14 1.456(18) . ?
C13 H13 0.9300 . ?
C1 C51 1.392(16) . ?
C1 H1 0.9300 . ?
C12 C11 1.35(2) . ?
C12 H12 0.9300 . ?
C19 C18 1.39(2) . ?
C19 H19 0.9300 . ?
C16 C15 1.376(17) . ?
C14 C15 1.418(18) . ?
C11 C10 1.434(18) . ?
C11 H11 0.9300 . ?
C51 H51 0.9300 . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C42 C41 1.317(19) . ?
C42 H42 0.9300 . ?
C41 H41 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
O3 Cd1 O6 179.1(4) . 1_456 ?
O3 Cd1 O1 90.1(3) . . ?
O6 Cd1 O1 89.2(3) 1_456 . ?
O3 Cd1 N1 90.8(3) . . ?
O6 Cd1 N1 89.7(3) 1_456 . ?
O1 Cd1 N1 86.3(3) . . ?
O3 Cd1 N2 90.9(3) . . ?
O6 Cd1 N2 88.6(3) 1_456 . ?
O1 Cd1 N2 93.6(4) . . ?
N1 Cd1 N2 178.3(4) . . ?
O3 Cd1 O7 90.8(3) . . ?
O6 Cd1 O7 89.8(3) 1_456 . ?
O1 Cd1 O7 178.1(5) . . ?
N1 Cd1 O7 95.3(4) . . ?
N2 Cd1 O7 84.8(4) . . ?
C27 O6 Cd1 124.2(6) . 1_654 ?
C50 O7 Cd1 141.2(7) . . ?
C27 O5 H5 109.5 . . ?
C29 C28 C26 117.1(9) . . ?
C29 C28 H28 121.4 . . ?
C26 C28 H28 121.4 . . ?
C1 N1 C5 115.9(10) . . ?
C1 N1 Cd1 120.1(8) . . ?
C5 N1 Cd1 123.9(8) . . ?
O4 C22 O3 125.6(9) . . ?
O4 C22 C23 120.5(8) . . ?
O3 C22 C23 113.9(9) . . ?
C28 C29 C23 122.9(9) . . ?
C28 C29 Br2 116.8(8) . . ?
C23 C29 Br2 120.2(6) . . ?
N2 C34 C33 125.4(10) . . ?
N2 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
C34 C33 C32 116.0(11) . . ?
C34 C33 H33 122.0 . . ?
C32 C33 H33 122.0 . . ?
C45 C44 C43 124.9(12) . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C48 C49 C2 129.5(13) . . ?
C48 C49 H49 115.2 . . ?
C2 C49 H49 115.3 . . ?
C24 C23 C29 117.5(8) . . ?
C24 C23 C22 120.6(8) . . ?
C29 C23 C22 121.9(8) . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 Br1 120.0(6) . . ?
C24 C25 Br1 119.8(7) . . ?
C22 O3 Cd1 125.3(7) . . ?
C4 C5 N1 126.6(11) . . ?
C4 C5 H5A 116.7 . . ?
N1 C5 H5A 116.7 . . ?
C44 C45 C46 129.7(12) . . ?
C44 C45 C2 115.0(12) . . ?
C46 C45 C2 115.2(13) . . ?
C25 C26 C28 119.3(8) . . ?
C25 C26 C27 124.7(8) . . ?
C28 C26 C27 115.7(8) . . ?
C30 N2 C34 119.3(9) . . ?
C30 N2 Cd1 120.8(7) . . ?
C34 N2 Cd1 119.9(7) . . ?
C36 C35 C32 125.2(11) . . ?
C36 C35 H35 117.4 . . ?
C32 C35 H35 117.4 . . ?
C31 C32 C33 116.2(10) . . ?
C31 C32 C35 122.0(10) . . ?
C33 C32 C35 121.9(11) . . ?
C23 C24 C25 122.7(9) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.7 . . ?
C18 C17 C16 122.0(13) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C38 C43 C44 118.2(12) . . ?
C38 C43 C42 120.8(12) . . ?
C44 C43 C42 120.9(12) . . ?
C35 C36 C37 126.5(12) . . ?
C35 C36 H36 116.7 . . ?
C37 C36 H36 116.7 . . ?
C30 C31 C32 123.6(10) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C2 C37 C38 122.3(10) . . ?
C2 C37 C36 116.5(11) . . ?
C38 C37 C36 121.2(11) . . ?
C49 C48 C47 115.3(13) . . ?
C49 C48 H48 122.4 . . ?
C47 C48 H48 122.4 . . ?
C3 C4 C5 117.0(10) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C14 C9 C10 121.8(12) . . ?
C14 C9 C8 120.1(12) . . ?
C10 C9 C8 118.0(10) . . ?
C20 C21 C8 122.5(11) . . ?
C20 C21 C16 119.2(11) . . ?
C8 C21 C16 118.2(11) . . ?
C7 C8 C21 122.3(11) . . ?
C7 C8 C9 119.8(10) . . ?
C21 C8 C9 117.9(10) . . ?
C4 C3 C51 117.1(10) . . ?
C4 C3 C6 117.2(10) . . ?
C51 C3 C6 125.6(10) . . ?
N2 C30 C31 119.5(10) . . ?
N2 C30 H30 120.2 . . ?
C31 C30 H30 120.3 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.4 . . ?
H50A C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C2 C49 128.3(11) . . ?
C37 C2 C45 119.3(12) . . ?
C49 C2 C45 112.4(12) . . ?
C6 C7 C8 126.3(11) . . ?
C6 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C7 C6 C3 126.0(10) . . ?
C7 C6 H6 117.0 . . ?
C3 C6 H6 117.0 . . ?
C40 C39 C38 123.9(14) . . ?
C40 C39 H39 118.1 . . ?
C38 C39 H39 118.0 . . ?
C47 C46 C45 126.9(14) . . ?
C47 C46 H46 116.6 . . ?
C45 C46 H46 116.6 . . ?
C19 C20 C21 120.3(14) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.9 . . ?
C39 C40 C41 119.5(16) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C43 C38 C37 120.0(11) . . ?
C43 C38 C39 114.4(11) . . ?
C37 C38 C39 125.5(11) . . ?
C46 C47 C48 120.1(12) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
Cd1 O1 H1A 114.0 . . ?
Cd1 O1 H1B 111.9 . . ?
H1A O1 H1B 100.4 . . ?
C12 C13 C14 117.5(14) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.3 . . ?
N1 C1 C51 118.4(11) . . ?
N1 C1 H1 120.8 . . ?
C51 C1 H1 120.8 . . ?
C13 C12 C11 120.5(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C20 C19 C18 122.8(15) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C15 C16 C17 124.2(12) . . ?
C15 C16 C21 120.5(12) . . ?
C17 C16 C21 115.0(12) . . ?
C9 C14 C15 123.2(13) . . ?
C9 C14 C13 121.5(13) . . ?
C15 C14 C13 115.3(12) . . ?
C12 C11 C10 126.8(13) . . ?
C12 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
C3 C51 C1 124.8(11) . . ?
C3 C51 H51 117.6 . . ?
C1 C51 H51 117.6 . . ?
C9 C10 C11 111.8(12) . . ?
C9 C10 H10 124.1 . . ?
C11 C10 H10 124.1 . . ?
C17 C18 C19 120.3(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.8 . . ?
C16 C15 C14 119.4(11) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C41 C42 C43 123.8(14) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C42 C41 C40 117.4(14) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
O5 C27 O6 129.3(8) . . ?
O5 C27 C26 115.1(9) . . ?
O6 C27 C26 115.5(9) . . ?

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
C26 C28 C29 C23 5.6(14) . . . . ?
C26 C28 C29 Br2 -179.8(7) . . . . ?
N2 C34 C33 C32 1.3(18) . . . . ?
C28 C29 C23 C24 -1.0(14) . . . . ?
Br2 C29 C23 C24 -175.4(7) . . . . ?
C28 C29 C23 C22 178.1(9) . . . . ?
Br2 C29 C23 C22 3.7(13) . . . . ?
O4 C22 C23 C24 74.9(13) . . . . ?
O3 C22 C23 C24 -103.8(11) . . . . ?
O4 C22 C23 C29 -104.2(12) . . . . ?
O3 C22 C23 C29 77.1(12) . . . . ?
O4 C22 O3 Cd1 -9.3(15) . . . . ?
C23 C22 O3 Cd1 169.3(6) . . . . ?
C1 N1 C5 C4 1.2(19) . . . . ?
Cd1 N1 C5 C4 -175.6(10) . . . . ?
C43 C44 C45 C46 176.9(13) . . . . ?
C43 C44 C45 C2 -6.2(19) . . . . ?
C24 C25 C26 C28 -1.5(13) . . . . ?
Br1 C25 C26 C28 -178.4(7) . . . . ?
C24 C25 C26 C27 172.5(9) . . . . ?
Br1 C25 C26 C27 -4.4(14) . . . . ?
C29 C28 C26 C25 -4.2(13) . . . . ?
C29 C28 C26 C27 -178.8(9) . . . . ?
C33 C34 N2 C30 0.8(19) . . . . ?
C33 C34 N2 Cd1 -176.7(9) . . . . ?
C34 C33 C32 C31 -2.9(17) . . . . ?
C34 C33 C32 C35 177.3(10) . . . . ?
C36 C35 C32 C31 -166.7(12) . . . . ?
C36 C35 C32 C33 13.1(18) . . . . ?
C29 C23 C24 C25 -5.3(13) . . . . ?
C22 C23 C24 C25 175.6(9) . . . . ?
C26 C25 C24 C23 6.6(14) . . . . ?
Br1 C25 C24 C23 -176.5(8) . . . . ?
C45 C44 C43 C38 3(2) . . . . ?
C45 C44 C43 C42 -177.8(14) . . . . ?
C32 C35 C36 C37 -178.7(10) . . . . ?
C33 C32 C31 C30 3.0(19) . . . . ?
C35 C32 C31 C30 -177.3(11) . . . . ?
C35 C36 C37 C2 136.2(14) . . . . ?
C35 C36 C37 C38 -45.4(19) . . . . ?
C2 C49 C48 C47 -6(2) . . . . ?
N1 C5 C4 C3 -3(2) . . . . ?
C20 C21 C8 C7 3.6(18) . . . . ?
C16 C21 C8 C7 -178.7(11) . . . . ?
C20 C21 C8 C9 -175.4(11) . . . . ?
C16 C21 C8 C9 2.4(15) . . . . ?
C14 C9 C8 C7 -174.9(12) . . . . ?
C10 C9 C8 C7 4.6(17) . . . . ?
C14 C9 C8 C21 4.1(16) . . . . ?
C10 C9 C8 C21 -176.5(11) . . . . ?
C5 C4 C3 C51 4.4(18) . . . . ?
C5 C4 C3 C6 179.8(10) . . . . ?
C34 N2 C30 C31 -1.0(19) . . . . ?
Cd1 N2 C30 C31 176.5(9) . . . . ?
C32 C31 C30 N2 -1(2) . . . . ?
C38 C37 C2 C49 177.4(12) . . . . ?
C36 C37 C2 C49 -4(2) . . . . ?
C38 C37 C2 C45 -0.2(18) . . . . ?
C36 C37 C2 C45 178.3(11) . . . . ?
C48 C49 C2 C37 -178.7(14) . . . . ?
C48 C49 C2 C45 -1(2) . . . . ?
C44 C45 C2 C37 4.7(17) . . . . ?
C46 C45 C2 C37 -178.0(12) . . . . ?
C44 C45 C2 C49 -173.3(12) . . . . ?
C46 C45 C2 C49 4.1(16) . . . . ?
C21 C8 C7 C6 49(2) . . . . ?
C9 C8 C7 C6 -131.9(14) . . . . ?
C8 C7 C6 C3 175.3(11) . . . . ?
C4 C3 C6 C7 168.4(12) . . . . ?
C51 C3 C6 C7 -17(2) . . . . ?
C44 C45 C46 C47 176.5(16) . . . . ?
C2 C45 C46 C47 0(2) . . . . ?
C8 C21 C20 C19 179.1(13) . . . . ?
C16 C21 C20 C19 1.4(19) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C44 C43 C38 C37 1.9(17) . . . . ?
C42 C43 C38 C37 -177.2(13) . . . . ?
C44 C43 C38 C39 -176.2(12) . . . . ?
C42 C43 C38 C39 4.7(18) . . . . ?
C2 C37 C38 C43 -3.2(18) . . . . ?
C36 C37 C38 C43 178.4(11) . . . . ?
C2 C37 C38 C39 174.7(12) . . . . ?
C36 C37 C38 C39 -3.7(19) . . . . ?
C40 C39 C38 C43 -5.2(19) . . . . ?
C40 C39 C38 C37 176.8(13) . . . . ?
C45 C46 C47 C48 -7(3) . . . . ?
C49 C48 C47 C46 9(2) . . . . ?
C5 N1 C1 C51 -0.3(17) . . . . ?
Cd1 N1 C1 C51 176.7(9) . . . . ?
C14 C13 C12 C11 -4(2) . . . . ?
C21 C20 C19 C18 4(2) . . . . ?
C18 C17 C16 C15 -170.1(15) . . . . ?
C18 C17 C16 C21 4(2) . . . . ?
C20 C21 C16 C15 168.9(13) . . . . ?
C8 C21 C16 C15 -8.9(17) . . . . ?
C20 C21 C16 C17 -5.1(17) . . . . ?
C8 C21 C16 C17 177.1(11) . . . . ?
C10 C9 C14 C15 176.1(11) . . . . ?
C8 C9 C14 C15 -4.4(17) . . . . ?
C10 C9 C14 C13 -3.3(18) . . . . ?
C8 C9 C14 C13 176.1(11) . . . . ?
C12 C13 C14 C9 4(2) . . . . ?
C12 C13 C14 C15 -175.2(13) . . . . ?
C13 C12 C11 C10 3(3) . . . . ?
C4 C3 C51 C1 -4(2) . . . . ?
C6 C3 C51 C1 -178.9(11) . . . . ?
N1 C1 C51 C3 2(2) . . . . ?
C14 C9 C10 C11 1.8(17) . . . . ?
C8 C9 C10 C11 -177.7(10) . . . . ?
C12 C11 C10 C9 -1(2) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C20 C19 C18 C17 -6(3) . . . . ?
C17 C16 C15 C14 -177.7(12) . . . . ?
C21 C16 C15 C14 8.9(17) . . . . ?
C9 C14 C15 C16 -2.2(18) . . . . ?
C13 C14 C15 C16 177.2(11) . . . . ?
C38 C43 C42 C41 -2(2) . . . . ?
C44 C43 C42 C41 179.2(16) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
Cd1 O6 C27 O5 2.4(16) 1_654 . . . ?
Cd1 O6 C27 C26 -173.6(6) 1_654 . . . ?
C25 C26 C27 O5 106.5(12) . . . . ?
C28 C26 C27 O5 -79.3(12) . . . . ?
C25 C26 C27 O6 -76.9(13) . . . . ?
C28 C26 C27 O6 97.3(11) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.070

