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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_RM_KU_CdBenzoBI_a
_database_code_depnum_ccdc_archive 'CCDC 2424861'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C96 H72 Cd2 N4 O8'
_chemical_formula_moiety         'C96 H72 Cd2 N4 O8'
_chemical_formula_weight         1634.37
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4671(8)
_cell_length_b                   13.1364(11)
_cell_length_c                   15.9602(14)
_cell_angle_alpha                75.787(3)
_cell_angle_beta                 89.627(3)
_cell_angle_gamma                75.979(3)
_cell_volume                     1863.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9601
_cell_measurement_theta_min      2.5182
_cell_measurement_theta_max      35.7079
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.919
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.942
_exptl_transmission_factor_min   0.687300
_exptl_transmission_factor_max   0.747900
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Kappa Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 272.729 deg chi=  22.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 102.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 358.788 deg chi= -22.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 204.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 283.9; len= 118.0; end= 401.9 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=  16.951 deg phi= 280.264 deg chi=  42.763 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 306.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 6852.0
_diffrn_reflns_number            89733
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  3304.052
_diffrn_reflns_bruker_number_gt  107895
_reflns_number_total             10027
_reflns_number_gt                9451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0296P)²+1.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.60033(2) 0.58022(2) 0.40806(2) 0.02014(4) Uani 1 1 d . . . . .
O1 O 0.44274(13) 0.47038(11) 0.41923(9) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.31737(13) 0.35534(10) 0.48458(7) 0.0259(2) Uani 1 1 d . . . . .
O3 O 0.75956(13) 0.66359(10) 0.31479(8) 0.0259(2) Uani 1 1 d . . . . .
O4 O 0.63377(13) 0.56862(10) 0.26311(8) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.77770(14) 0.41906(11) 0.45520(9) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.40671(15) 0.73108(11) 0.36947(9) 0.0229(3) Uani 1 1 d . . . . .
C1 C 1.36243(19) 0.06446(14) 0.78097(11) 0.0271(3) Uani 1 1 d . . . . .
H1 H 1.290512 0.130732 0.760979 0.033 Uiso 1 1 calc R U . . .
C2 C 1.39681(17) -0.00936(12) 0.72764(10) 0.0220(3) Uani 1 1 d . . . . .
C3 C 1.50468(19) -0.10738(13) 0.75877(11) 0.0264(3) Uani 1 1 d . . . . .
C4 C 1.5725(2) -0.12922(15) 0.84256(12) 0.0326(4) Uani 1 1 d . . . . .
H4 H 1.643602 -0.195465 0.864547 0.039 Uiso 1 1 calc R U . . .
C5 C 1.5369(2) -0.05614(18) 0.89201(12) 0.0367(4) Uani 1 1 d . . . . .
H5 H 1.583844 -0.071541 0.947736 0.044 Uiso 1 1 calc R U . . .
C6 C 1.4318(2) 0.04101(17) 0.86073(12) 0.0344(4) Uani 1 1 d . . . . .
H6 H 1.408185 0.091536 0.895352 0.041 Uiso 1 1 calc R U . . .
C7 C 1.32756(17) 0.01261(12) 0.64332(11) 0.0230(3) Uani 1 1 d . . . . .
C8 C 1.3719(2) -0.06029(14) 0.59357(11) 0.0285(3) Uani 1 1 d . . . . .
H8 H 1.327635 -0.045141 0.537151 0.034 Uiso 1 1 calc R U . . .
C9 C 1.4811(2) -0.15659(15) 0.62427(13) 0.0370(4) Uani 1 1 d . . . . .
H9 H 1.510713 -0.205161 0.588464 0.044 Uiso 1 1 calc R U . . .
C10 C 1.5447(2) -0.18024(14) 0.70588(13) 0.0348(4) Uani 1 1 d . . . . .
H10 H 1.616452 -0.246337 0.727041 0.042 Uiso 1 1 calc R U . . .
C11 C 1.21527(18) 0.11394(13) 0.60840(10) 0.0238(3) Uani 1 1 d . . . . .
H11 H 1.224398 0.176597 0.625357 0.029 Uiso 1 1 calc R U . . .
C12 C 1.10157(18) 0.12493(13) 0.55478(11) 0.0257(3) Uani 1 1 d . . . . .
H12 H 1.092039 0.062751 0.537209 0.031 Uiso 1 1 calc R U . . .
C13 C 0.99141(17) 0.22588(13) 0.52155(10) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.87874(18) 0.23162(13) 0.46302(11) 0.0258(3) Uani 1 1 d . . . . .
H14 H 0.873002 0.169047 0.444795 0.031 Uiso 1 1 calc R U . . .
C15 C 0.77593(18) 0.32819(13) 0.43176(11) 0.0253(3) Uani 1 1 d . . . . .
H15 H 0.700571 0.330351 0.391859 0.030 Uiso 1 1 calc R U . . .
C16 C 0.88571(16) 0.41338(13) 0.51167(10) 0.0220(3) Uani 1 1 d . . . . .
H16 H 0.888298 0.477230 0.528866 0.026 Uiso 1 1 calc R U . . .
C17 C 0.99231(17) 0.32108(13) 0.54595(11) 0.0228(3) Uani 1 1 d . . . . .
H17 H 1.066004 0.321655 0.585822 0.027 Uiso 1 1 calc R U . . .
C18 C 0.29245(19) 0.73244(14) 0.31915(11) 0.0271(3) Uani 1 1 d . . . . .
H18 H 0.284987 0.666238 0.307714 0.033 Uiso 1 1 calc R U . . .
C19 C 0.18635(18) 0.82456(13) 0.28361(11) 0.0266(3) Uani 1 1 d . . . . .
H19 H 0.107740 0.821154 0.248564 0.032 Uiso 1 1 calc R U . . .
C20 C 0.19362(17) 0.92380(13) 0.29888(10) 0.0238(3) Uani 1 1 d . . . . .
C21 C 0.31151(18) 0.92126(13) 0.35234(11) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.320851 0.985852 0.365986 0.029 Uiso 1 1 calc R U . . .
C22 C 0.41427(18) 0.82512(13) 0.38532(10) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.494014 0.825691 0.420884 0.029 Uiso 1 1 calc R U . . .
C23 C 0.35207(16) 0.41578(12) 0.41714(10) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.27524(16) 0.42533(12) 0.33272(10) 0.0187(3) Uani 1 1 d . . . . .
C25 C 0.32460(18) 0.47444(13) 0.25449(11) 0.0244(3) Uani 1 1 d . . . . .
H25 H 0.410597 0.499741 0.253701 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2473(2) 0.48624(15) 0.17748(11) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.281798 0.518439 0.123913 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1208(2) 0.45159(16) 0.17827(12) 0.0326(4) Uani 1 1 d . . . . .
H27 H 0.067557 0.461523 0.125419 0.039 Uiso 1 1 calc R U . . .
C28 C 0.07148(19) 0.40254(17) 0.25556(12) 0.0334(4) Uani 1 1 d . . . . .
H28 H -0.015488 0.378502 0.255936 0.040 Uiso 1 1 calc R U . . .
C29 C 0.14933(18) 0.38835(15) 0.33293(11) 0.0272(3) Uani 1 1 d . . . . .
H29 H 0.116448 0.353305 0.386078 0.033 Uiso 1 1 calc R U . . .
C30 C 0.72447(17) 0.62615(12) 0.25464(10) 0.0214(3) Uani 1 1 d . . . . .
C31 C 0.79218(17) 0.65166(12) 0.16906(10) 0.0218(3) Uani 1 1 d . . . . .
C32 C 0.89720(19) 0.71103(14) 0.15747(12) 0.0304(4) Uani 1 1 d . . . . .
H32 H 0.927448 0.735173 0.204227 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9580(2) 0.73517(17) 0.07789(14) 0.0389(4) Uani 1 1 d . . . . .
H33 H 1.029921 0.775623 0.070299 0.047 Uiso 1 1 calc R U . . .
C34 C 0.9140(2) 0.70030(18) 0.00961(13) 0.0406(5) Uani 1 1 d . . . . .
H34 H 0.955094 0.717276 -0.044982 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8102(2) 0.64082(18) 0.02080(12) 0.0365(4) Uani 1 1 d . . . . .
H35 H 0.779823 0.617024 -0.026116 0.044 Uiso 1 1 calc R U . . .
C36 C 0.75050(18) 0.61588(14) 0.10052(11) 0.0266(3) Uani 1 1 d . . . . .
H36 H 0.680394 0.573910 0.108246 0.032 Uiso 1 1 calc R U . . .
C37 C 0.08877(19) 1.02731(14) 0.25973(11) 0.0271(3) Uani 1 1 d . . . . .
H37 H 0.106458 1.091071 0.270854 0.033 Uiso 1 1 calc R U . . .
C38 C -0.02986(18) 1.03866(14) 0.20954(11) 0.0266(3) Uani 1 1 d . . . . .
H38 H -0.046644 0.974901 0.197906 0.032 Uiso 1 1 calc R U . . .
C39 C -0.13567(18) 1.14127(14) 0.17119(11) 0.0266(3) Uani 1 1 d . . . . .
C40 C -0.20434(18) 1.15863(14) 0.08740(11) 0.0270(3) Uani 1 1 d . . . . .
C41 C -0.30597(19) 1.25922(15) 0.05184(13) 0.0323(4) Uani 1 1 d . . . . .
C42 C -0.3379(2) 1.33845(16) 0.09983(15) 0.0382(4) Uani 1 1 d . . . . .
H42 H -0.406150 1.405587 0.076001 0.046 Uiso 1 1 calc R U . . .
C43 C -0.2722(2) 1.32010(16) 0.17979(15) 0.0374(4) Uani 1 1 d . . . . .
H43 H -0.294770 1.374122 0.211298 0.045 Uiso 1 1 calc R U . . .
C44 C -0.1713(2) 1.22111(15) 0.21535(13) 0.0317(4) Uani 1 1 d . . . . .
H44 H -0.126448 1.208834 0.271216 0.038 Uiso 1 1 calc R U . . .
C45 C -0.17403(19) 1.08094(16) 0.03728(12) 0.0313(4) Uani 1 1 d . . . . .
H45 H -0.105698 1.013423 0.059739 0.038 Uiso 1 1 calc R U . . .
C46 C -0.2418(2) 1.10184(19) -0.04299(13) 0.0393(4) Uani 1 1 d . . . . .
H46 H -0.220371 1.048717 -0.075380 0.047 Uiso 1 1 calc R U . . .
C47 C -0.3429(2) 1.2014(2) -0.07764(14) 0.0438(5) Uani 1 1 d . . . . .
H47 H -0.389858 1.215269 -0.133144 0.053 Uiso 1 1 calc R U . . .
C48 C -0.3732(2) 1.27772(18) -0.03171(14) 0.0401(5) Uani 1 1 d . . . . .
H48 H -0.440975 1.344989 -0.055967 0.048 Uiso 1 1 calc R U . . .


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 2.2920(12) . ?
Cd1 O2 2.3041(12) 2_666 ?
Cd1 N2 2.3070(14) . ?
Cd1 N1 2.3193(13) . ?
Cd1 O4 2.3697(12) . ?
Cd1 O3 2.3786(12) . ?
Cd1 C30 2.7058(16) . ?
O1 C23 1.2501(19) . ?
O2 C23 1.265(2) . ?
O3 C30 1.2605(19) . ?
O4 C30 1.2608(19) . ?
N1 C15 1.339(2) . ?
N1 C16 1.344(2) . ?
N2 C22 1.339(2) . ?
N2 C18 1.345(2) . ?
C1 C6 1.367(3) . ?
C1 C2 1.421(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(2) . ?
C2 C7 1.433(2) . ?
C3 C10 1.410(2) . ?
C3 C4 1.420(2) . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(2) . ?
C7 C11 1.473(2) . ?
C8 C9 1.406(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.337(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.456(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 C17 1.400(2) . ?
C14 C15 1.379(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.370(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.370(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 C37 1.470(2) . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.499(2) . ?
C24 C25 1.391(2) . ?
C24 C29 1.392(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.502(2) . ?
C31 C36 1.386(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.341(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.464(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.378(3) . ?
C39 C40 1.433(2) . ?
C40 C41 1.420(2) . ?
C40 C45 1.421(3) . ?
C41 C42 1.413(3) . ?
C41 C48 1.421(3) . ?
C42 C43 1.364(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.371(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.358(3) . ?
C47 H47 0.9500 . ?
C48 H48 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
O1 Cd1 O2 127.88(4) . 2_666 ?
O1 Cd1 N2 90.01(5) . . ?
O2 Cd1 N2 91.35(4) 2_666 . ?
O1 Cd1 N1 84.63(5) . . ?
O2 Cd1 N1 89.59(4) 2_666 . ?
N2 Cd1 N1 173.87(5) . . ?
O1 Cd1 O4 88.78(4) . . ?
O2 Cd1 O4 143.05(4) 2_666 . ?
N2 Cd1 O4 93.29(5) . . ?
N1 Cd1 O4 89.58(5) . . ?
O1 Cd1 O3 144.28(4) . . ?
O2 Cd1 O3 87.62(4) 2_666 . ?
N2 Cd1 O3 93.31(5) . . ?
N1 Cd1 O3 92.78(4) . . ?
O4 Cd1 O3 55.53(4) . . ?
O1 Cd1 C30 116.53(5) . . ?
O2 Cd1 C30 115.34(4) 2_666 . ?
N2 Cd1 C30 93.79(5) . . ?
N1 Cd1 C30 91.28(5) . . ?
O4 Cd1 C30 27.77(4) . . ?
O3 Cd1 C30 27.76(4) . . ?
C23 O1 Cd1 173.84(12) . . ?
C23 O2 Cd1 101.69(9) . 2_666 ?
C30 O3 Cd1 90.71(9) . . ?
C30 O4 Cd1 91.12(9) . . ?
C15 N1 C16 117.13(14) . . ?
C15 N1 Cd1 123.40(11) . . ?
C16 N1 Cd1 119.42(10) . . ?
C22 N2 C18 117.32(14) . . ?
C22 N2 Cd1 120.77(11) . . ?
C18 N2 Cd1 121.16(11) . . ?
C6 C1 C2 120.62(17) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 118.60(15) . . ?
C3 C2 C7 119.03(14) . . ?
C1 C2 C7 122.36(15) . . ?
C10 C3 C2 119.75(15) . . ?
C10 C3 C4 121.32(16) . . ?
C2 C3 C4 118.91(16) . . ?
C5 C4 C3 120.86(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.10(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.89(17) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C2 119.04(14) . . ?
C8 C7 C11 120.20(15) . . ?
C2 C7 C11 120.70(14) . . ?
C7 C8 C9 121.60(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.90(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C3 120.62(16) . . ?
C9 C10 H10 119.7 . . ?
C3 C10 H10 119.7 . . ?
C12 C11 C7 125.35(15) . . ?
C12 C11 H11 117.3 . . ?
C7 C11 H11 117.3 . . ?
C11 C12 C13 124.33(15) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C17 116.84(14) . . ?
C14 C13 C12 120.80(14) . . ?
C17 C13 C12 122.36(14) . . ?
C15 C14 C13 119.97(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C15 C14 122.87(15) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N1 C16 C17 123.96(14) . . ?
N1 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C13 119.24(14) . . ?
C16 C17 H17 120.4 . . ?
C13 C17 H17 120.4 . . ?
N2 C18 C19 123.24(15) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 120.08(15) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 116.25(15) . . ?
C21 C20 C37 120.09(15) . . ?
C19 C20 C37 123.62(15) . . ?
C22 C21 C20 120.12(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 122.97(15) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1 C23 O2 122.47(14) . . ?
O1 C23 C24 119.54(14) . . ?
O2 C23 C24 117.92(13) . . ?
C25 C24 C29 119.61(14) . . ?
C25 C24 C23 120.99(14) . . ?
C29 C24 C23 119.35(14) . . ?
C26 C25 C24 119.59(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.51(16) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.21(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.85(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.20(16) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
O3 C30 O4 122.64(15) . . ?
O3 C30 C31 118.90(14) . . ?
O4 C30 C31 118.46(14) . . ?
O3 C30 Cd1 61.52(8) . . ?
O4 C30 Cd1 61.12(8) . . ?
C31 C30 Cd1 179.50(11) . . ?
C36 C31 C32 119.16(15) . . ?
C36 C31 C30 120.13(14) . . ?
C32 C31 C30 120.71(15) . . ?
C33 C32 C31 120.30(17) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.98(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.02(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.96(18) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.56(17) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C20 125.04(16) . . ?
C38 C37 H37 117.5 . . ?
C20 C37 H37 117.5 . . ?
C37 C38 C39 125.35(16) . . ?
C37 C38 H38 117.3 . . ?
C39 C38 H38 117.3 . . ?
C44 C39 C40 119.52(16) . . ?
C44 C39 C38 120.63(16) . . ?
C40 C39 C38 119.85(16) . . ?
C41 C40 C45 118.21(17) . . ?
C41 C40 C39 118.47(17) . . ?
C45 C40 C39 123.31(16) . . ?
C42 C41 C40 119.60(17) . . ?
C42 C41 C48 121.52(18) . . ?
C40 C41 C48 118.88(19) . . ?
C43 C42 C41 121.07(18) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 119.74(19) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 121.59(18) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C40 121.08(19) . . ?
C46 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.96(19) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C41 121.5(2) . . ?
C47 C48 H48 119.3 . . ?
C41 C48 H48 119.3 . . ?

####################################################################### 
# 
# 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_vk_rm_ku_snclbi1_a
_database_code_depnum_ccdc_archive 'CCDC 2424863'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2025-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Cd Cl2 N2 O4'
_chemical_formula_sum            'C48 H34 Cd Cl2 N2 O4'
_chemical_formula_weight         886.07
_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                   10.0275(8)
_cell_length_b                   13.3466(9)
_cell_length_c                   15.3424(10)
_cell_angle_alpha                82.544(2)
_cell_angle_beta                 79.682(3)
_cell_angle_gamma                86.948(3)
_cell_volume                     2002.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      26.5816
_cell_measurement_theta_min      2.1751
_cell_measurement_wavelength     0.71073
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      127.00
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_bruker_total_exposure_time 3656.0
_diffrn_measurement_details      
;
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega=   1.482 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 360.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega= 356.309 deg chi= -22.000 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_device       'KAPPA FOUR CIRCLE diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_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                6475
_reflns_number_total             7595
_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_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.1680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C50) = Uanis(C49) = Uanis(C12) = Uanis(C11)
Uanis(C51) = Uanis(C13)
3. Others
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=FVAR(1)
 Fixed Sof: H14(0.88) H14A(0.12) H17(0.88) H17A(0.12)
4.a Ternary CH refined with riding coordinates:
 C49(H49), C50(H50)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C14(H14A), C15(H15), C16(H16), C17(H17), C17(H17A), C18(H18),
 C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_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 0.82836(2) 0.43270(2) 0.56043(2) 0.02097(7) Uani 1 1 d . . . . .
Cl1 Cl 0.72620(8) 1.08786(5) 0.42191(6) 0.0509(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28196(8) -0.03709(5) 0.83882(5) 0.0479(2) Uani 1 1 d . . . . .
O1 O 0.72871(17) 0.59325(11) 0.56007(11) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.94718(17) 0.60730(11) 0.50648(10) 0.0254(4) Uani 1 1 d . . . . .
O3 O 0.61117(17) 0.37280(12) 0.63125(11) 0.0289(4) Uani 1 1 d . . . . .
O4 O 0.77462(17) 0.25796(12) 0.60072(11) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.9251(2) 0.44261(14) 0.68341(12) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.7677(2) 0.41838(13) 0.42488(12) 0.0216(4) Uani 1 1 d . . . . .
C1 C 1.0747(3) 0.75006(18) 1.02936(17) 0.0342(6) Uani 1 1 d . . . . .
H1 H 1.023903 0.742728 0.984036 0.041 Uiso 1 1 calc R U . . .
C2 C 1.1744(3) 0.67543(18) 1.04828(15) 0.0256(5) Uani 1 1 d . . . . .
C3 C 1.2495(3) 0.68922(18) 1.11601(16) 0.0315(6) Uani 1 1 d . . . . .
C4 C 1.2185(4) 0.7752(2) 1.16193(18) 0.0467(8) Uani 1 1 d . . . . .
H4 H 1.266836 0.784338 1.208096 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1220(4) 0.8449(2) 1.1419(2) 0.0562(10) Uani 1 1 d . . . . .
H5 H 1.103490 0.902197 1.173424 0.067 Uiso 1 1 calc R U . . .
C6 C 1.0500(4) 0.8319(2) 1.07448(19) 0.0488(8) Uani 1 1 d . . . . .
H6 H 0.982753 0.881078 1.060031 0.059 Uiso 1 1 calc R U . . .
C7 C 1.2021(3) 0.58580(17) 1.00441(15) 0.0253(5) Uani 1 1 d . . . . .
C8 C 1.3010(3) 0.51829(19) 1.02830(15) 0.0275(6) Uani 1 1 d . . . . .
H8 H 1.319349 0.459156 0.999209 0.033 Uiso 1 1 calc R U . . .
C9 C 1.3759(3) 0.53324(19) 1.09399(16) 0.0308(6) Uani 1 1 d . . . . .
H9 H 1.445006 0.485482 1.107959 0.037 Uiso 1 1 calc R U . . .
C10 C 1.3495(3) 0.61659(19) 1.13787(17) 0.0330(6) Uani 1 1 d . . . . .
H10 H 1.398776 0.625807 1.183508 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1290(3) 0.5672(2) 0.93336(19) 0.0281(5) Uani 0.881(4) 1 d . . P A 1
H11 H 1.060485 0.616215 0.920959 0.034 Uiso 0.881(4) 1 calc R U P A 1
C12 C 1.1456(3) 0.4917(2) 0.88462(18) 0.0281(5) Uani 0.881(4) 1 d . . P A 1
H12 H 1.215659 0.442943 0.894489 0.034 Uiso 0.881(4) 1 calc R U P A 1
C13 C 1.0660(3) 0.4761(2) 0.8167(2) 0.0236(7) Uani 0.881(4) 1 d . . P A 1
C14 C 0.9579(3) 0.54010(17) 0.79737(16) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.929919 0.595521 0.830131 0.031 Uiso 0.88 1 calc R U P A 1
H14A H 0.953754 0.607820 0.810807 0.031 Uiso 0.12 1 calc R U P A 2
C15 C 0.8927(3) 0.52135(17) 0.72995(15) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.821144 0.566457 0.715598 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0247(3) 0.37965(17) 0.70552(16) 0.0274(6) Uani 1 1 d . . . . .
H16 H 1.047914 0.322747 0.673907 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0950(3) 0.39295(18) 0.77138(17) 0.0321(6) Uani 1 1 d . . . . .
H17 H 1.163591 0.345012 0.785834 0.038 Uiso 0.88 1 calc R U P A 1
H17A H 1.180798 0.359549 0.772745 0.038 Uiso 0.12 1 calc R U P A 2
C18 C 0.6493(2) 0.45767(17) 0.40455(15) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.604550 0.509416 0.437003 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5899(2) 0.42645(17) 0.33891(16) 0.0248(5) Uani 1 1 d . . . . .
H19 H 0.506057 0.456465 0.326734 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6534(2) 0.35045(16) 0.29034(15) 0.0218(5) Uani 1 1 d . . . . .
C21 C 0.7784(2) 0.31393(16) 0.30918(15) 0.0231(5) Uani 1 1 d . . . . .
H21 H 0.828080 0.265116 0.275333 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8312(2) 0.34770(16) 0.37635(15) 0.0234(5) Uani 1 1 d . . . . .
H22 H 0.915899 0.319940 0.388906 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8285(2) 0.64504(16) 0.52166(14) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.8037(2) 0.75558(16) 0.49454(14) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.9120(3) 0.81908(17) 0.46283(15) 0.0241(5) Uani 1 1 d . . . . .
H25 H 1.002345 0.792194 0.456565 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8879(3) 0.92148(18) 0.44041(16) 0.0294(6) Uani 1 1 d . . . . .
H26 H 0.961356 0.965468 0.419402 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7559(3) 0.95869(17) 0.44900(17) 0.0313(6) Uani 1 1 d . . . . .
C28 C 0.6474(3) 0.89649(18) 0.47845(17) 0.0326(6) Uani 1 1 d . . . . .
H28 H 0.557048 0.923152 0.482620 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6726(2) 0.79448(17) 0.50184(16) 0.0258(5) Uani 1 1 d . . . . .
H29 H 0.598819 0.750866 0.523121 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6539(3) 0.28249(17) 0.63232(14) 0.0221(5) Uani 1 1 d . . . . .
C31 C 0.5580(2) 0.20056(17) 0.67685(15) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.4271(3) 0.22620(18) 0.71463(17) 0.0315(6) Uani 1 1 d . . . . .
H32 H 0.396036 0.294792 0.707752 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3404(3) 0.15311(19) 0.76244(18) 0.0358(6) Uani 1 1 d . . . . .
H33 H 0.250003 0.170911 0.787556 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3877(3) 0.05407(18) 0.77293(18) 0.0322(6) Uani 1 1 d . . . . .
C35 C 0.5166(3) 0.02615(19) 0.73363(19) 0.0362(6) Uani 1 1 d . . . . .
H35 H 0.546650 -0.042727 0.739495 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6019(3) 0.10003(18) 0.68544(17) 0.0310(6) Uani 1 1 d . . . . .
H36 H 0.690907 0.081647 0.658118 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5932(3) 0.30656(17) 0.22415(15) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.652991 0.277748 0.178024 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4608(3) 0.30425(17) 0.22416(15) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.401214 0.335402 0.268941 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3998(3) 0.25688(18) 0.15972(16) 0.0265(5) Uani 1 1 d . . . . .
C40 C 0.2730(2) 0.20888(17) 0.18638(15) 0.0233(5) Uani 1 1 d . . . . .
C41 C 0.2151(3) 0.16445(17) 0.12278(16) 0.0271(6) Uani 1 1 d . . . . .
C42 C 0.2873(3) 0.1679(2) 0.03393(17) 0.0389(7) Uani 1 1 d . . . . .
H42 H 0.250167 0.138251 -0.009096 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4093(3) 0.2134(2) 0.00970(18) 0.0438(7) Uani 1 1 d . . . . .
H43 H 0.456787 0.214722 -0.049846 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4651(3) 0.2582(2) 0.07208(17) 0.0359(6) Uani 1 1 d . . . . .
H44 H 0.549621 0.290268 0.053819 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2023(2) 0.19912(17) 0.27620(16) 0.0243(5) Uani 1 1 d . . . . .
H45 H 0.239222 0.227103 0.320202 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0832(3) 0.15066(17) 0.30016(17) 0.0278(6) Uani 1 1 d . . . . .
H46 H 0.038367 0.145069 0.360554 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0251(3) 0.10859(18) 0.23670(17) 0.0301(6) Uani 1 1 d . . . . .
H47 H -0.058642 0.075313 0.253941 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0904(3) 0.11606(18) 0.15015(17) 0.0287(6) Uani 1 1 d . . . . .
H48 H 0.050799 0.087981 0.107354 0.034 Uiso 1 1 calc R U . . .
C49 C 1.060(2) 0.4638(15) 0.9430(13) 0.0281(5) Uani 0.119(4) 1 d . . P A 2
H49 H 1.141838 0.419514 0.951445 0.034 Uiso 0.119(4) 1 calc R U P A 2
C50 C 1.068(2) 0.5667(16) 0.9791(15) 0.0281(5) Uani 0.119(4) 1 d . . P A 2
H50 H 1.041427 0.623694 0.935712 0.034 Uiso 0.119(4) 1 calc R U P A 2
C51 C 1.032(3) 0.467(2) 0.8497(17) 0.0236(7) Uani 0.119(4) 1 d . . P A 2


_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 2.3153(16) . ?
Cd1 O2 2.6414(15) . ?
Cd1 O2 2.3647(16) 2_766 ?
Cd1 O3 2.3822(16) . ?
Cd1 O4 2.3983(15) . ?
Cd1 N1 2.292(2) . ?
Cd1 N2 2.3025(19) . ?
Cd1 C30 2.721(2) . ?
Cl1 C27 1.743(2) . ?
Cl2 C34 1.750(2) . ?
O1 C23 1.259(3) . ?
O2 C23 1.261(3) . ?
O3 C30 1.257(3) . ?
O4 C30 1.263(3) . ?
N1 C15 1.340(3) . ?
N1 C16 1.333(3) . ?
N2 C18 1.343(3) . ?
N2 C22 1.341(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.414(4) . ?
C1 C6 1.357(4) . ?
C2 C3 1.423(4) . ?
C2 C7 1.438(3) . ?
C3 C4 1.416(4) . ?
C3 C10 1.411(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(3) . ?
C7 C11 1.471(4) . ?
C7 C50 1.51(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.318(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.462(4) . ?
C13 C14 1.394(4) . ?
C13 C17 1.376(4) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C15 1.373(3) . ?
C14 C51 1.44(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.365(4) . ?
C17 H17 0.9500 . ?
C17 H17A 0.9500 . ?
C17 C51 1.67(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 C21 1.386(3) . ?
C20 C37 1.466(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.500(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.379(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.507(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.329(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.473(3) . ?
C39 C40 1.424(3) . ?
C39 C44 1.384(3) . ?
C40 C41 1.425(3) . ?
C40 C45 1.425(3) . ?
C41 C42 1.421(3) . ?
C41 C48 1.409(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.358(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.408(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(3) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.62(3) 2_767 ?
C49 C50 1.56(3) . ?
C49 C51 1.50(3) . ?
C50 H50 1.0000 . ?

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 O2 125.84(5) . 2_766 ?
O1 Cd1 O2 52.37(5) . . ?
O1 Cd1 O3 86.24(6) . . ?
O1 Cd1 O4 141.34(6) . . ?
O1 Cd1 C30 113.72(7) . . ?
O2 Cd1 O2 73.95(6) 2_766 . ?
O2 Cd1 O3 147.57(5) 2_766 . ?
O2 Cd1 O4 92.53(5) 2_766 . ?
O2 Cd1 C30 165.87(6) . . ?
O2 Cd1 C30 120.16(6) 2_766 . ?
O3 Cd1 O2 138.45(5) . . ?
O3 Cd1 O4 55.16(5) . . ?
O3 Cd1 C30 27.50(6) . . ?
O4 Cd1 O2 166.27(5) . . ?
O4 Cd1 C30 27.66(6) . . ?
N1 Cd1 O1 94.40(6) . . ?
N1 Cd1 O2 83.66(6) . 2_766 ?
N1 Cd1 O2 81.96(6) . . ?
N1 Cd1 O3 100.02(6) . . ?
N1 Cd1 O4 94.43(6) . . ?
N1 Cd1 N2 170.42(7) . . ?
N1 Cd1 C30 98.01(6) . . ?
N2 Cd1 O1 90.59(6) . . ?
N2 Cd1 O2 86.79(6) . 2_766 ?
N2 Cd1 O2 94.71(6) . . ?
N2 Cd1 O3 88.45(6) . . ?
N2 Cd1 O4 86.71(6) . . ?
N2 Cd1 C30 87.42(6) . . ?
C23 O1 Cd1 99.92(14) . . ?
Cd1 O2 Cd1 106.05(6) 2_766 . ?
C23 O2 Cd1 84.67(13) . . ?
C23 O2 Cd1 163.67(15) . 2_766 ?
C30 O3 Cd1 91.43(14) . . ?
C30 O4 Cd1 90.53(13) . . ?
C15 N1 Cd1 119.38(16) . . ?
C16 N1 Cd1 122.87(15) . . ?
C16 N1 C15 117.3(2) . . ?
C18 N2 Cd1 121.33(15) . . ?
C22 N2 Cd1 118.68(16) . . ?
C22 N2 C18 117.5(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.5(3) . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 C7 123.8(2) . . ?
C3 C2 C7 118.3(2) . . ?
C4 C3 C2 118.5(3) . . ?
C10 C3 C2 120.0(2) . . ?
C10 C3 C4 121.4(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C2 C7 C11 121.2(2) . . ?
C2 C7 C50 103.3(8) . . ?
C8 C7 C2 118.9(2) . . ?
C8 C7 C11 120.0(2) . . ?
C8 C7 C50 129.7(8) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C3 C10 H10 119.7 . . ?
C9 C10 C3 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C7 C11 H11 115.6 . . ?
C12 C11 C7 128.7(3) . . ?
C12 C11 H11 115.6 . . ?
C11 C12 H12 117.1 . . ?
C11 C12 C13 125.8(3) . . ?
C13 C12 H12 117.1 . . ?
C14 C13 C12 123.0(3) . . ?
C17 C13 C12 119.2(3) . . ?
C17 C13 C14 117.8(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14 120.7 . . ?
C15 C14 H14A 116.8 . . ?
C15 C14 C51 126.5(11) . . ?
C51 C14 H14A 116.8 . . ?
N1 C15 C14 123.3(2) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N1 C16 H16 118.4 . . ?
N1 C16 C17 123.2(2) . . ?
C17 C16 H16 118.4 . . ?
C13 C17 H17 120.2 . . ?
C16 C17 C13 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 H17A 119.6 . . ?
C16 C17 C51 120.8(10) . . ?
C51 C17 H17A 119.6 . . ?
N2 C18 H18 118.5 . . ?
N2 C18 C19 123.1(2) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C37 123.7(2) . . ?
C21 C20 C19 116.7(2) . . ?
C21 C20 C37 119.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
N2 C22 C21 122.5(2) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O1 C23 O2 122.3(2) . . ?
O1 C23 C24 118.0(2) . . ?
O2 C23 C24 119.7(2) . . ?
C25 C24 C23 120.5(2) . . ?
C29 C24 C23 119.7(2) . . ?
C29 C24 C25 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 Cl1 118.89(19) . . ?
C28 C27 Cl1 119.4(2) . . ?
C28 C27 C26 121.7(2) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(2) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 C28 120.6(2) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
O3 C30 Cd1 61.07(12) . . ?
O3 C30 O4 122.9(2) . . ?
O3 C30 C31 118.2(2) . . ?
O4 C30 Cd1 61.81(11) . . ?
O4 C30 C31 118.9(2) . . ?
C31 C30 Cd1 177.04(15) . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 C36 119.4(2) . . ?
C36 C31 C30 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 Cl2 119.0(2) . . ?
C35 C34 Cl2 119.7(2) . . ?
C35 C34 C33 121.4(2) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120.4(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C20 C37 H37 117.7 . . ?
C38 C37 C20 124.6(2) . . ?
C38 C37 H37 117.7 . . ?
C37 C38 H38 117.6 . . ?
C37 C38 C39 124.7(2) . . ?
C39 C38 H38 117.6 . . ?
C40 C39 C38 120.7(2) . . ?
C44 C39 C38 120.5(2) . . ?
C44 C39 C40 118.8(2) . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 C45 122.6(2) . . ?
C41 C40 C45 117.5(2) . . ?
C42 C41 C40 118.7(2) . . ?
C48 C41 C40 119.3(2) . . ?
C48 C41 C42 121.9(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 121.5(2) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C40 C45 H45 119.3 . . ?
C46 C45 C40 121.4(2) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(2) . . ?
C48 C47 H47 120.3 . . ?
C41 C48 H48 119.2 . . ?
C47 C48 C41 121.6(2) . . ?
C47 C48 H48 119.2 . . ?
C50 C49 H49 111.1 . . ?
C50 C49 H49 111.1 2_767 . ?
C50 C49 C50 90.2(16) . 2_767 ?
C51 C49 H49 111.1 . . ?
C51 C49 C50 114.6(19) . 2_767 ?
C51 C49 C50 117.2(19) . . ?
C7 C50 C49 114.8(16) . . ?
C7 C50 C49 119.3(16) . 2_767 ?
C7 C50 H50 110.5 . . ?
C49 C50 H50 110.5 2_767 . ?
C49 C50 H50 110.5 . . ?
C14 C51 C17 99.0(15) . . ?
C14 C51 C49 132(2) . . ?
C49 C51 C17 129(2) . . ?

_geom_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_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 C23 O2 -9.9(2) . . . . ?
Cd1 O1 C23 C24 170.90(16) . . . . ?
Cd1 O2 C23 O1 8.5(2) . . . . ?
Cd1 O2 C23 O1 140.6(4) 2_766 . . . ?
Cd1 O2 C23 C24 -172.24(19) . . . . ?
Cd1 O2 C23 C24 -40.2(6) 2_766 . . . ?
Cd1 O3 C30 O4 -0.6(2) . . . . ?
Cd1 O3 C30 C31 176.74(17) . . . . ?
Cd1 O4 C30 O3 0.6(2) . . . . ?
Cd1 O4 C30 C31 -176.73(18) . . . . ?
Cd1 N1 C15 C14 -171.58(18) . . . . ?
Cd1 N1 C16 C17 171.05(18) . . . . ?
Cd1 N2 C18 C19 -159.68(17) . . . . ?
Cd1 N2 C22 C21 161.02(17) . . . . ?
Cl1 C27 C28 C29 -178.41(19) . . . . ?
Cl2 C34 C35 C36 -176.7(2) . . . . ?
O1 C23 C24 C25 171.4(2) . . . . ?
O1 C23 C24 C29 -8.1(3) . . . . ?
O2 C23 C24 C25 -7.9(3) . . . . ?
O2 C23 C24 C29 172.7(2) . . . . ?
O3 C30 C31 C32 0.2(3) . . . . ?
O3 C30 C31 C36 -175.6(2) . . . . ?
O4 C30 C31 C32 177.7(2) . . . . ?
O4 C30 C31 C36 1.8(3) . . . . ?
N1 C16 C17 C13 -1.7(4) . . . . ?
N1 C16 C17 C51 19.1(11) . . . . ?
N2 C18 C19 C20 0.1(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C10 179.6(2) . . . . ?
C1 C2 C7 C8 -179.8(2) . . . . ?
C1 C2 C7 C11 1.8(4) . . . . ?
C1 C2 C7 C50 -28.3(10) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C2 C3 C10 C9 0.6(4) . . . . ?
C2 C7 C8 C9 0.1(4) . . . . ?
C2 C7 C11 C12 177.2(3) . . . . ?
C2 C7 C50 C49 -66.2(17) . . . 2_767 ?
C2 C7 C50 C49 -170.9(15) . . . . ?
C3 C2 C7 C8 -1.1(3) . . . . ?
C3 C2 C7 C11 -179.5(2) . . . . ?
C3 C2 C7 C50 150.4(9) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C3 C10 C9 178.7(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C1 C2 C7 178.1(3) . . . . ?
C7 C2 C3 C4 -177.4(2) . . . . ?
C7 C2 C3 C10 0.8(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C7 C11 C12 C13 177.9(3) . . . . ?
C8 C7 C11 C12 -1.2(5) . . . . ?
C8 C7 C50 C49 -24(2) . . . . ?
C8 C7 C50 C49 80.9(18) . . . 2_767 ?
C8 C9 C10 C3 -1.6(4) . . . . ?
C10 C3 C4 C5 -179.5(3) . . . . ?
C11 C7 C8 C9 178.5(2) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C11 C12 C13 C17 -179.7(3) . . . . ?
C12 C13 C14 C15 177.5(2) . . . . ?
C12 C13 C17 C16 -177.6(2) . . . . ?
C13 C14 C15 N1 2.1(4) . . . . ?
C14 C13 C17 C16 4.6(4) . . . . ?
C15 N1 C16 C17 -1.1(3) . . . . ?
C15 C14 C51 C17 34.0(18) . . . . ?
C15 C14 C51 C49 -153(2) . . . . ?
C16 N1 C15 C14 0.9(3) . . . . ?
C16 C17 C51 C14 -31.8(17) . . . . ?
C16 C17 C51 C49 154.6(19) . . . . ?
C17 C13 C14 C15 -4.7(4) . . . . ?
C18 N2 C22 C21 -1.2(3) . . . . ?
C18 C19 C20 C21 -3.0(3) . . . . ?
C18 C19 C20 C37 175.0(2) . . . . ?
C19 C20 C21 C22 3.8(3) . . . . ?
C19 C20 C37 C38 -25.5(4) . . . . ?
C20 C21 C22 N2 -1.8(3) . . . . ?
C20 C37 C38 C39 -177.6(2) . . . . ?
C21 C20 C37 C38 152.5(2) . . . . ?
C22 N2 C18 C19 2.1(3) . . . . ?
C23 C24 C25 C26 -178.2(2) . . . . ?
C23 C24 C29 C28 179.0(2) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C24 C29 C28 -0.4(4) . . . . ?
C25 C26 C27 Cl1 179.28(19) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C24 -1.0(4) . . . . ?
C29 C24 C25 C26 1.3(3) . . . . ?
C30 C31 C32 C33 -174.5(2) . . . . ?
C30 C31 C36 C35 174.0(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
C32 C33 C34 Cl2 176.2(2) . . . . ?
C32 C33 C34 C35 -2.9(4) . . . . ?
C33 C34 C35 C36 2.4(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
C37 C20 C21 C22 -174.3(2) . . . . ?
C37 C38 C39 C40 145.8(2) . . . . ?
C37 C38 C39 C44 -34.2(4) . . . . ?
C38 C39 C40 C41 179.3(2) . . . . ?
C38 C39 C40 C45 -3.4(4) . . . . ?
C38 C39 C44 C43 179.8(3) . . . . ?
C39 C40 C41 C42 1.0(4) . . . . ?
C39 C40 C41 C48 179.2(2) . . . . ?
C39 C40 C45 C46 -178.3(2) . . . . ?
C40 C39 C44 C43 -0.2(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C40 C41 C48 C47 -1.6(4) . . . . ?
C40 C45 C46 C47 -0.2(4) . . . . ?
C41 C40 C45 C46 -1.0(3) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C41 C48 C47 176.6(2) . . . . ?
C42 C43 C44 C39 0.8(5) . . . . ?
C44 C39 C40 C41 -0.7(4) . . . . ?
C44 C39 C40 C45 176.5(2) . . . . ?
C45 C40 C41 C42 -176.4(2) . . . . ?
C45 C40 C41 C48 1.8(3) . . . . ?
C45 C46 C47 C48 0.5(4) . . . . ?
C46 C47 C48 C41 0.4(4) . . . . ?
C48 C41 C42 C43 -178.6(3) . . . . ?
C50 C7 C8 C9 -142.8(12) . . . . ?
C50 C49 C50 C7 122(2) 2_767 . . . ?
C50 C49 C50 C49 -0.002(3) 2_767 . . 2_767 ?
C50 C49 C51 C14 -29(4) . . . . ?
C50 C49 C51 C14 75(3) 2_767 . . . ?
C50 C49 C51 C17 -113(2) 2_767 . . . ?
C50 C49 C51 C17 143(2) . . . . ?
C51 C14 C15 N1 -23.3(13) . . . . ?
C51 C49 C50 C7 -120(2) . . . . ?
C51 C49 C50 C49 118(2) . . . 2_767 ?

_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 0.000 41.1 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_RM_KU_CdBr301024_a_xle
_database_code_depnum_ccdc_archive 'CCDC 2424865'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-RC113 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H34 Br2 Cd N2 O4'
_chemical_formula_moiety         'C48 H34 Br2 Cd N2 O4'
_chemical_formula_weight         974.99
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9999(5)
_cell_length_b                   13.5052(8)
_cell_length_c                   15.3052(9)
_cell_angle_alpha                81.589(2)
_cell_angle_beta                 80.261(2)
_cell_angle_gamma                86.058(2)
_cell_volume                     2013.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.2864
_cell_measurement_theta_max      29.0268
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8658
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Kappa Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega=   3.961 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 360.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 272.729 deg chi=  22.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 204.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi=  51.000 deg chi= -44.500 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 358.788 deg chi= -22.000 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 111.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 7931.0
_diffrn_reflns_number            128823
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12853
_reflns_number_gt                10939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          
;          
The double bond is disordered over two positions. Due to the disorder, a partially photomerised adduct is formed. 
The molecule is sensitive. Disorder of double bond also hints at the formation of photomerised adducts in the 
presence of light.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+1.4310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12853
_refine_ls_number_parameters     557
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.17100(2) 0.56596(2) 0.43977(2) 0.01679(4) Uani 1 1 d . . . . .
Br1 Br 0.27227(2) -0.09794(2) 0.57920(2) 0.03919(7) Uani 1 1 d . . . . .
Br2 Br 0.72154(2) 1.03803(2) 0.15174(2) 0.03462(6) Uani 1 1 d . . . . .
O1 O 0.27418(13) 0.40613(10) 0.44161(10) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.05531(13) 0.39536(10) 0.49501(9) 0.0211(3) Uani 1 1 d . . . . .
O3 O 0.38899(14) 0.62422(10) 0.37012(10) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.22413(13) 0.73886(10) 0.39818(9) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.07553(15) 0.55733(12) 0.31510(10) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.22979(15) 0.57911(11) 0.57631(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C -0.1728(2) 0.32459(14) -0.04739(12) 0.0213(4) Uani 1 1 d . . . . .
C2 C -0.0708(2) 0.25068(15) -0.02665(14) 0.0278(4) Uani 1 1 d . . . . .
H2 H -0.020429 0.257859 0.019220 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0439(3) 0.16933(17) -0.07151(16) 0.0378(5) Uani 1 1 d . . . . .
H3 H 0.024545 0.120665 -0.056139 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1152(3) 0.15683(18) -0.13938(17) 0.0448(7) Uani 1 1 d . . . . .
H4 H -0.094754 0.100391 -0.170559 0.054 Uiso 1 1 calc R U . . .
C5 C -0.2146(3) 0.22586(17) -0.16101(15) 0.0378(5) Uani 1 1 d . . . . .
H5 H -0.262768 0.216897 -0.207523 0.045 Uiso 1 1 calc R U . . .
C6 C -0.2475(2) 0.31070(15) -0.11554(13) 0.0259(4) Uani 1 1 d . . . . .
C7 C -0.3495(2) 0.38258(16) -0.13893(14) 0.0288(4) Uani 1 1 d . . . . .
H7 H -0.398291 0.373579 -0.185128 0.035 Uiso 1 1 calc R U . . .
C8 C -0.3786(2) 0.46510(16) -0.09554(14) 0.0265(4) Uani 1 1 d . . . . .
H8 H -0.449522 0.511862 -0.110220 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3038(2) 0.48064(16) -0.02938(13) 0.0234(4) Uani 1 1 d . . . . .
H1 H -0.321(3) 0.541(2) -0.0040(17) 0.035 Uiso 1 1 d . U . . .
C14 C -0.0970(2) 0.60659(15) 0.22574(15) 0.0262(4) Uani 1 1 d . . . . .
H1C H -0.165(3) 0.651(2) 0.2102(18) 0.039 Uiso 1 1 d . U . . .
C15 C -0.0269(2) 0.61983(14) 0.29244(13) 0.0230(4) Uani 1 1 d . . . . .
H1D H -0.050(3) 0.672(2) 0.3245(17) 0.034 Uiso 1 1 d . U . . .
C16 C 0.11078(19) 0.48036(14) 0.26875(13) 0.0200(3) Uani 1 1 d . . . . .
H1B H 0.185(2) 0.4334(19) 0.2858(16) 0.030 Uiso 1 1 d . U . . .
C17 C 0.0464(2) 0.46170(14) 0.20065(14) 0.0230(4) Uani 1 1 d . . . . .
H1A H 0.079(3) 0.403(2) 0.1709(17) 0.035 Uiso 1 1 d . U . . .
C18 C 0.16326(18) 0.64660(13) 0.62575(13) 0.0197(3) Uani 1 1 d . . . . .
H18 H 0.076697 0.672529 0.613331 0.024 Uiso 1 1 calc R U . . .
C19 C 0.21418(18) 0.68026(13) 0.69371(12) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.161765 0.726430 0.728357 0.023 Uiso 1 1 calc R U . . .
C20 C 0.34327(18) 0.64621(13) 0.71147(12) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.41070(18) 0.57298(14) 0.66216(13) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.496758 0.545010 0.673794 0.025 Uiso 1 1 calc R U . . .
C22 C 0.35106(18) 0.54162(14) 0.59631(13) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.397665 0.491409 0.563725 0.025 Uiso 1 1 calc R U . . .
C23 C 0.17386(18) 0.35612(13) 0.47973(12) 0.0174(3) Uani 1 1 d . . . . .
C24 C 0.19682(18) 0.24606(13) 0.50718(11) 0.0169(3) Uani 1 1 d . . . . .
C25 C 0.32904(19) 0.20463(14) 0.50139(13) 0.0218(4) Uani 1 1 d . . . . .
H25 H 0.403774 0.246546 0.481463 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3519(2) 0.10263(15) 0.52457(15) 0.0265(4) Uani 1 1 d . . . . .
H26 H 0.441962 0.074362 0.521824 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2419(2) 0.04246(14) 0.55178(14) 0.0242(4) Uani 1 1 d . . . . .
C28 C 0.10960(19) 0.08203(14) 0.55914(13) 0.0230(4) Uani 1 1 d . . . . .
H28 H 0.035307 0.039662 0.578882 0.028 Uiso 1 1 calc R U . . .
C29 C 0.08730(18) 0.18443(14) 0.53722(12) 0.0198(3) Uani 1 1 d . . . . .
H29 H -0.002863 0.212735 0.542685 0.024 Uiso 1 1 calc R U . . .
C30 C 0.34533(18) 0.71406(13) 0.36777(12) 0.0182(3) Uani 1 1 d . . . . .
C31 C 0.44014(18) 0.79498(13) 0.32284(12) 0.0193(3) Uani 1 1 d . . . . .
C32 C 0.39463(19) 0.89530(14) 0.31270(14) 0.0239(4) Uani 1 1 d . . . . .
H32 H 0.305238 0.913689 0.339310 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4788(2) 0.96864(15) 0.26404(15) 0.0281(4) Uani 1 1 d . . . . .
H33 H 0.447814 1.036978 0.257168 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6087(2) 0.94035(15) 0.22578(14) 0.0252(4) Uani 1 1 d . . . . .
C35 C 0.6575(2) 0.84165(15) 0.23727(15) 0.0283(4) Uani 1 1 d . . . . .
H35 H 0.747930 0.823765 0.212182 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5723(2) 0.76931(15) 0.28603(14) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.604736 0.701364 0.294323 0.031 Uiso 1 1 calc R U . . .
C37 C 0.40229(19) 0.69033(14) 0.77727(13) 0.0209(3) Uani 1 1 d . . . . .
H37 H 0.341989 0.717601 0.823554 0.025 Uiso 1 1 calc R U . . .
C38 C 0.53566(19) 0.69467(14) 0.77635(13) 0.0211(4) Uani 1 1 d . . . . .
H38 H 0.595780 0.665538 0.731078 0.025 Uiso 1 1 calc R U . . .
C39 C 0.59558(19) 0.74143(14) 0.84059(13) 0.0216(4) Uani 1 1 d . . . . .
C40 C 0.5316(2) 0.73950(17) 0.92795(14) 0.0286(4) Uani 1 1 d . . . . .
H40 H 0.448451 0.706688 0.946441 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5859(2) 0.78466(19) 0.99036(14) 0.0345(5) Uani 1 1 d . . . . .
H41 H 0.538891 0.782802 1.049912 0.041 Uiso 1 1 calc R U . . .
C42 C 0.7064(2) 0.83134(18) 0.96571(14) 0.0319(5) Uani 1 1 d . . . . .
H42 H 0.742911 0.861266 1.008433 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7772(2) 0.83539(15) 0.87687(13) 0.0231(4) Uani 1 1 d . . . . .
C44 C 0.72134(19) 0.79054(13) 0.81305(12) 0.0194(3) Uani 1 1 d . . . . .
C45 C 0.9007(2) 0.88512(15) 0.84909(14) 0.0247(4) Uani 1 1 d . . . . .
H45 H 0.939100 0.914062 0.891555 0.030 Uiso 1 1 calc R U . . .
C46 C 0.9654(2) 0.89228(15) 0.76270(14) 0.0256(4) Uani 1 1 d . . . . .
H46 H 1.048040 0.925985 0.745400 0.031 Uiso 1 1 calc R U . . .
C47 C 0.9093(2) 0.84948(15) 0.69903(14) 0.0240(4) Uani 1 1 d . . . . .
H47 H 0.954022 0.855043 0.638710 0.029 Uiso 1 1 calc R U . . .
C48 C 0.79131(19) 0.80018(14) 0.72355(13) 0.0211(4) Uani 1 1 d . . . . .
H48 H 0.755151 0.771690 0.679850 0.025 Uiso 1 1 calc R U . . .
C10 C -0.20204(19) 0.41333(14) -0.00459(13) 0.0215(4) Uani 1 1 d . U . . .
C11 C -0.1287(2) 0.43180(17) 0.06669(15) 0.0218(5) Uani 0.873(4) 1 d . U P A 1
H11 H -0.061670 0.381990 0.082041 0.026 Uiso 0.873(4) 1 calc R U P A 1
C12 C -0.1446(2) 0.50922(17) 0.11213(16) 0.0249(5) Uani 0.873(4) 1 d . U P A 1
H12 H -0.213216 0.558790 0.099131 0.030 Uiso 0.873(4) 1 calc R U P A 1
C13 C -0.0652(3) 0.5249(2) 0.18074(18) 0.0200(5) Uani 0.873(4) 1 d . U P A 1
C11' C -0.0651(15) 0.4354(11) 0.0212(10) 0.019(2) Uani 0.127(4) 1 d . U P A 2
H11' H -0.036616 0.379088 0.065312 0.023 Uiso 0.127(4) 1 calc R U P A 2
C12' C -0.0613(15) 0.5351(11) 0.0567(10) 0.021(2) Uani 0.127(4) 1 d . U P A 2
H12' H -0.143763 0.578814 0.046795 0.025 Uiso 0.127(4) 1 calc R U P A 2
C13' C -0.035(2) 0.5311(15) 0.1516(13) 0.020(3) Uani 0.127(4) 1 d . U P A 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.2940(16) . ?
Cd1 N2 2.2984(15) . ?
Cd1 O1 2.3260(13) . ?
Cd1 O2 2.3700(13) 2_566 ?
Cd1 O3 2.3899(14) . ?
Cd1 O4 2.4003(13) . ?
Cd1 O2 2.6129(13) . ?
Cd1 C30 2.7274(18) . ?
Br1 C27 1.8961(18) . ?
Br2 C34 1.906(2) . ?
O1 C23 1.258(2) . ?
O2 C23 1.264(2) . ?
O3 C30 1.258(2) . ?
O4 C30 1.264(2) . ?
N1 C16 1.337(2) . ?
N1 C15 1.341(2) . ?
N2 C18 1.339(2) . ?
N2 C22 1.348(2) . ?
C1 C2 1.419(3) . ?
C1 C6 1.422(3) . ?
C1 C10 1.438(3) . ?
C2 C3 1.367(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H1 0.95(3) . ?
C14 C15 1.370(3) . ?
C14 C13 1.376(3) . ?
C14 C13' 1.652(19) . ?
C14 H1C 0.91(3) . ?
C15 H1D 0.91(3) . ?
C16 C17 1.375(3) . ?
C16 H1B 0.99(2) . ?
C17 C13 1.405(3) . ?
C17 C13' 1.41(2) . ?
C17 H1A 0.97(3) . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(3) . ?
C20 C37 1.464(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.497(2) . ?
C24 C25 1.394(2) . ?
C24 C29 1.395(2) . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.506(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.337(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.469(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 C44 1.433(3) . ?
C40 C41 1.404(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.417(3) . ?
C43 C44 1.427(3) . ?
C44 C48 1.421(3) . ?
C45 C46 1.363(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.412(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C10 C11 1.471(3) . ?
C10 C11' 1.547(14) . ?
C11 C12 1.325(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.465(3) . ?
C12 H12 0.9500 . ?
C11' C12' 1.53(2) . ?
C11' C12' 1.61(2) 2_565 ?
C11' H11' 1.0000 . ?
C12' C13' 1.51(2) . ?
C12' H12' 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 170.36(5) . . ?
N1 Cd1 O1 94.18(5) . . ?
N2 Cd1 O1 90.90(5) . . ?
N1 Cd1 O2 83.82(5) . 2_566 ?
N2 Cd1 O2 86.56(5) . 2_566 ?
O1 Cd1 O2 125.63(5) . 2_566 ?
N1 Cd1 O3 99.88(5) . . ?
N2 Cd1 O3 88.65(5) . . ?
O1 Cd1 O3 85.70(5) . . ?
O2 Cd1 O3 148.34(5) 2_566 . ?
N1 Cd1 O4 94.50(5) . . ?
N2 Cd1 O4 86.68(5) . . ?
O1 Cd1 O4 140.71(5) . . ?
O2 Cd1 O4 93.39(5) 2_566 . ?
O3 Cd1 O4 55.07(4) . . ?
N1 Cd1 O2 82.47(5) . . ?
N2 Cd1 O2 94.17(5) . . ?
O1 Cd1 O2 52.77(4) . . ?
O2 Cd1 O2 73.25(5) 2_566 . ?
O3 Cd1 O2 138.36(4) . . ?
O4 Cd1 O2 166.52(4) . . ?
N1 Cd1 C30 97.94(5) . . ?
N2 Cd1 C30 87.54(5) . . ?
O1 Cd1 C30 113.15(5) . . ?
O2 Cd1 C30 120.95(5) 2_566 . ?
O3 Cd1 C30 27.47(5) . . ?
O4 Cd1 C30 27.60(5) . . ?
O2 Cd1 C30 165.79(5) . . ?
C23 O1 Cd1 98.85(11) . . ?
C23 O2 Cd1 163.64(12) . 2_566 ?
C23 O2 Cd1 85.39(10) . . ?
Cd1 O2 Cd1 106.75(5) 2_566 . ?
C30 O3 Cd1 91.37(11) . . ?
C30 O4 Cd1 90.76(11) . . ?
C16 N1 C15 117.62(16) . . ?
C16 N1 Cd1 119.41(12) . . ?
C15 N1 Cd1 122.47(13) . . ?
C18 N2 C22 117.45(16) . . ?
C18 N2 Cd1 119.57(12) . . ?
C22 N2 Cd1 120.44(12) . . ?
C2 C1 C6 117.91(18) . . ?
C2 C1 C10 123.45(18) . . ?
C6 C1 C10 118.62(17) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.13(19) . . ?
C7 C6 C1 119.97(19) . . ?
C5 C6 C1 118.86(19) . . ?
C8 C7 C6 120.53(19) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.02(19) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.82(19) . . ?
C10 C9 H1 120.1(15) . . ?
C8 C9 H1 118.0(15) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 C13' 120.6(8) . . ?
C15 C14 H1C 121.6(17) . . ?
C13 C14 H1C 118.6(17) . . ?
C13' C14 H1C 115.4(18) . . ?
N1 C15 C14 122.75(18) . . ?
N1 C15 H1D 116.6(16) . . ?
C14 C15 H1D 120.7(16) . . ?
N1 C16 C17 123.46(17) . . ?
N1 C16 H1B 117.9(14) . . ?
C17 C16 H1B 118.6(14) . . ?
C16 C17 C13 118.2(2) . . ?
C16 C17 C13' 126.3(8) . . ?
C16 C17 H1A 117.7(15) . . ?
C13 C17 H1A 124.0(15) . . ?
C13' C17 H1A 113.5(17) . . ?
N2 C18 C19 123.22(17) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 119.71(17) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 117.05(17) . . ?
C19 C20 C37 119.23(17) . . ?
C21 C20 C37 123.69(16) . . ?
C22 C21 C20 119.47(17) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N2 C22 C21 122.93(17) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1 C23 O2 122.39(16) . . ?
O1 C23 C24 118.32(16) . . ?
O2 C23 C24 119.29(16) . . ?
C25 C24 C29 119.72(16) . . ?
C25 C24 C23 119.57(16) . . ?
C29 C24 C23 120.70(16) . . ?
C26 C25 C24 120.28(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.07(18) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.71(17) . . ?
C26 C27 Br1 119.36(14) . . ?
C28 C27 Br1 118.93(14) . . ?
C27 C28 C29 118.95(17) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C24 120.23(17) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
O3 C30 O4 122.80(17) . . ?
O3 C30 C31 118.36(16) . . ?
O4 C30 C31 118.77(16) . . ?
O3 C30 Cd1 61.16(10) . . ?
O4 C30 Cd1 61.64(9) . . ?
C31 C30 Cd1 176.74(13) . . ?
C36 C31 C32 119.22(17) . . ?
C36 C31 C30 119.81(16) . . ?
C32 C31 C30 120.85(16) . . ?
C33 C32 C31 120.61(18) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 118.83(18) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 121.57(18) . . ?
C33 C34 Br2 119.60(15) . . ?
C35 C34 Br2 118.79(15) . . ?
C34 C35 C36 118.89(19) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C31 120.82(18) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C20 124.15(18) . . ?
C38 C37 H37 117.9 . . ?
C20 C37 H37 117.9 . . ?
C37 C38 C39 124.43(18) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C40 C39 C44 118.93(17) . . ?
C40 C39 C38 120.74(18) . . ?
C44 C39 C38 120.33(17) . . ?
C39 C40 C41 121.85(19) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.51(19) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C45 C43 C42 121.65(18) . . ?
C45 C43 C44 118.99(18) . . ?
C42 C43 C44 119.34(18) . . ?
C48 C44 C43 117.95(17) . . ?
C48 C44 C39 122.86(17) . . ?
C43 C44 C39 119.15(17) . . ?
C46 C45 C43 121.38(18) . . ?
C46 C45 H45 119.3 . . ?
C43 C45 H45 119.3 . . ?
C45 C46 C47 119.81(19) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.43(19) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C44 121.42(17) . . ?
C47 C48 H48 119.3 . . ?
C44 C48 H48 119.3 . . ?
C9 C10 C1 118.99(17) . . ?
C9 C10 C11 119.74(18) . . ?
C1 C10 C11 121.24(17) . . ?
C9 C10 C11' 128.4(5) . . ?
C1 C10 C11' 104.4(6) . . ?
C12 C11 C10 128.1(2) . . ?
C12 C11 H11 116.0 . . ?
C10 C11 H11 116.0 . . ?
C11 C12 C13 125.5(2) . . ?
C11 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
C14 C13 C17 117.9(2) . . ?
C14 C13 C12 119.3(2) . . ?
C17 C13 C12 122.7(2) . . ?
C12' C11' C10 115.7(11) . . ?
C12' C11' C12' 90.9(11) . 2_565 ?
C10 C11' C12' 119.3(11) . 2_565 ?
C12' C11' H11' 109.8 . . ?
C10 C11' H11' 109.8 . . ?
C12' C11' H11' 109.8 2_565 . ?
C13' C12' C11' 117.4(13) . . ?
C13' C12' H12' 111.0 . . ?
C11' C12' H12' 111.0 . . ?
C11' C12' H12' 111.0 2_565 . ?
C17 C13' C12' 129.7(15) . . ?
C17 C13' C14 101.9(12) . . ?
C12' C13' C14 128.4(15) . . ?

####################################################################### 
# 
# 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_RM_KUCdBenzoAI30MIN_a
_database_code_depnum_ccdc_archive 'CCDC 2424866'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C96 H72 Cd2 N4 O8'
_chemical_formula_moiety         'C96 H72 Cd2 N4 O8'
_chemical_formula_weight         1634.37
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4813(10)
_cell_length_b                   12.7868(14)
_cell_length_c                   16.4751(18)
_cell_angle_alpha                108.737(3)
_cell_angle_beta                 90.680(4)
_cell_angle_gamma                101.439(4)
_cell_volume                     1847.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.4837
_cell_measurement_theta_max      29.338
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8503
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.943
_exptl_transmission_factor_min   0.634400
_exptl_transmission_factor_max   0.746100
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega=   3.961 deg chi= -44.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 255.000 deg chi= -44.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 272.729 deg chi=  22.000 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi=  51.000 deg chi= -44.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 358.788 deg chi= -22.000 deg] 
measure for 2.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 8982.5
_diffrn_reflns_number            59295
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  1653.306
_diffrn_reflns_bruker_number_gt  58104
_reflns_number_total             9153
_reflns_number_gt                8136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0403P)²+3.5935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9153
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 1.12577(2) 0.92610(2) 0.39464(2) 0.01840(7) Uani 1 1 d . . . . .
O1 O 1.0237(3) 0.9464(2) 0.57286(15) 0.0316(5) Uani 1 1 d . . . . .
O2 O 1.1955(2) 0.86894(18) 0.50215(13) 0.0227(4) Uani 1 1 d . . . . .
O3 O 1.1527(2) 0.93936(18) 0.25798(13) 0.0242(4) Uani 1 1 d . . . . .
O4 O 1.2748(2) 0.82566(18) 0.29139(13) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.9351(3) 0.7740(2) 0.34788(15) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.6949(3) 0.9110(2) 0.54661(15) 0.0208(5) Uani 1 1 d . . . . .
C1 C 1.2147(3) 0.9193(2) 0.65393(18) 0.0185(5) Uani 1 1 d . . . . .
C2 C 1.3527(3) 0.8966(3) 0.65331(18) 0.0219(6) Uani 1 1 d . . . . .
H2 H 1.395368 0.873049 0.600390 0.026 Uiso 1 1 calc R U . . .
C3 C 1.4279(4) 0.9081(3) 0.7294(2) 0.0258(6) Uani 1 1 d . . . . .
H3 H 1.522132 0.893090 0.728765 0.031 Uiso 1 1 calc R U . . .
C4 C 1.3647(4) 0.9417(3) 0.8064(2) 0.0289(7) Uani 1 1 d . . . . .
H4 H 1.416443 0.950762 0.858843 0.035 Uiso 1 1 calc R U . . .
C5 C 1.2269(4) 0.9621(3) 0.8073(2) 0.0306(7) Uani 1 1 d . . . . .
H5 H 1.183391 0.983398 0.860077 0.037 Uiso 1 1 calc R U . . .
C6 C 1.1518(4) 0.9516(3) 0.73127(19) 0.0238(6) Uani 1 1 d . . . . .
H6 H 1.057427 0.966529 0.732169 0.029 Uiso 1 1 calc R U . . .
C7 C 1.1378(3) 0.9110(2) 0.57080(18) 0.0199(6) Uani 1 1 d . . . . .
C8 C 0.8244(4) 0.7703(3) 0.29534(19) 0.0242(6) Uani 1 1 d . . . . .
H8 H 0.832804 0.826478 0.268400 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6977(4) 0.6883(3) 0.27830(19) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.622523 0.688165 0.239620 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6814(3) 0.6066(2) 0.31794(18) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.7998(3) 0.6076(2) 0.3687(2) 0.0234(6) Uani 1 1 d . . . . .
H11 H 0.796145 0.550189 0.394157 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9233(3) 0.6917(3) 0.38257(19) 0.0238(6) Uani 1 1 d . . . . .
H12 H 1.002543 0.690965 0.418027 0.029 Uiso 1 1 calc R U . . .
C13 C 1.2389(3) 0.8721(2) 0.24033(18) 0.0198(6) Uani 1 1 d . . . . .
C14 C 1.3013(3) 0.8493(2) 0.15437(18) 0.0197(6) Uani 1 1 d . . . . .
C15 C 1.2611(4) 0.8981(3) 0.09580(19) 0.0243(6) Uani 1 1 d . . . . .
H15 H 1.189084 0.941760 0.108709 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3250(4) 0.8836(3) 0.0188(2) 0.0308(7) Uani 1 1 d . . . . .
H16 H 1.296653 0.917222 -0.020660 0.037 Uiso 1 1 calc R U . . .
C17 C 1.4303(4) 0.8200(3) -0.0005(2) 0.0316(7) Uani 1 1 d . . . . .
H17 H 1.475445 0.811320 -0.052722 0.038 Uiso 1 1 calc R U . . .
C18 C 1.4693(4) 0.7697(3) 0.0560(2) 0.0320(7) Uani 1 1 d . . . . .
H18 H 1.539834 0.724720 0.041977 0.038 Uiso 1 1 calc R U . . .
C19 C 1.4061(4) 0.7841(3) 0.1333(2) 0.0267(7) Uani 1 1 d . . . . .
H19 H 1.434317 0.749530 0.172195 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6928(4) 0.8192(3) 0.56937(18) 0.0232(6) Uani 1 1 d . . . . .
H20 H 0.754072 0.825917 0.617613 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6055(3) 0.7154(2) 0.52583(19) 0.0223(6) Uani 1 1 d . . . . .
H21 H 0.606078 0.652902 0.545034 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5160(3) 0.7018(2) 0.45335(18) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.5126(3) 0.7989(2) 0.43285(18) 0.0202(6) Uani 1 1 d . . . . .
H23 H 0.448642 0.795760 0.386912 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6032(3) 0.8995(2) 0.48004(18) 0.0203(6) Uani 1 1 d . . . . .
H24 H 0.600643 0.964566 0.464520 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5399(3) 0.5298(2) 0.31944(18) 0.0209(6) Uani 1 1 d . . . . .
H25 H 0.555833 0.455964 0.322133 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4135(3) 0.5104(2) 0.25239(19) 0.0210(6) Uani 1 1 d . . . . .
H26 H 0.440243 0.559200 0.215765 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3205(3) 0.5687(2) 0.32812(18) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.310713 0.643854 0.325151 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4452(3) 0.5847(2) 0.39559(18) 0.0204(6) Uani 1 1 d . . . . .
H28 H 0.417033 0.533489 0.430218 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3486(3) 0.3903(2) 0.19677(19) 0.0202(6) Uani 1 1 d . . . . .
C30 C 0.3231(4) 0.3059(2) 0.2333(2) 0.0248(6) Uani 1 1 d . . . . .
H30 H 0.362930 0.321229 0.290181 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2390(4) 0.1968(3) 0.1883(2) 0.0281(7) Uani 1 1 d . . . . .
H31 H 0.224654 0.139652 0.214458 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1790(4) 0.1743(3) 0.1075(2) 0.0289(7) Uani 1 1 d . . . . .
H32 H 0.118696 0.102447 0.078679 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2052(4) 0.2563(3) 0.0660(2) 0.0258(6) Uani 1 1 d . . . . .
C34 C 0.2955(3) 0.3645(2) 0.10941(18) 0.0213(6) Uani 1 1 d . . . . .
C35 C 0.1744(3) 0.5001(2) 0.33359(19) 0.0221(6) Uani 1 1 d . . . . .
C36 C 0.1421(4) 0.4568(3) 0.3991(2) 0.0263(6) Uani 1 1 d . . . . .
H36 H 0.209761 0.478443 0.447579 0.032 Uiso 1 1 calc R U . . .
C37 C 0.0100(4) 0.3806(3) 0.3955(2) 0.0323(7) Uani 1 1 d . . . . .
H37 H -0.011005 0.353336 0.442224 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0873(4) 0.3461(3) 0.3259(2) 0.0340(8) Uani 1 1 d . . . . .
H38 H -0.173307 0.291820 0.322984 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0610(4) 0.3906(3) 0.2578(2) 0.0274(7) Uani 1 1 d . . . . .
C40 C 0.0678(3) 0.4729(2) 0.26412(19) 0.0224(6) Uani 1 1 d . . . . .
C41 C 0.1418(4) 0.2333(3) -0.0183(2) 0.0327(7) Uani 1 1 d . . . . .
H41 H 0.078893 0.162287 -0.046406 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1696(4) 0.3112(3) -0.0594(2) 0.0353(8) Uani 1 1 d . . . . .
H42 H 0.124863 0.295034 -0.115206 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2645(4) 0.4153(3) -0.0190(2) 0.0329(8) Uani 1 1 d . . . . .
H43 H 0.286564 0.468300 -0.048786 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3260(4) 0.4417(3) 0.0628(2) 0.0268(6) Uani 1 1 d . . . . .
H44 H 0.390085 0.512701 0.088831 0.032 Uiso 1 1 calc R U . . .
C45 C -0.1612(4) 0.3566(3) 0.1851(2) 0.0346(8) Uani 1 1 d . . . . .
H45 H -0.245741 0.300087 0.180272 0.042 Uiso 1 1 calc R U . . .
C46 C -0.1379(4) 0.4038(3) 0.1221(3) 0.0381(9) Uani 1 1 d . . . . .
H46 H -0.204614 0.378521 0.072791 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0158(4) 0.4896(3) 0.1296(2) 0.0316(7) Uani 1 1 d . . . . .
H47 H -0.002446 0.524520 0.086533 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0849(4) 0.5237(3) 0.1989(2) 0.0250(6) Uani 1 1 d . . . . .
H48 H 0.166981 0.582061 0.203190 0.030 Uiso 1 1 calc R U . . .


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 2.259(2) . ?
Cd1 N1 2.292(3) . ?
Cd1 O1 2.308(2) 2_776 ?
Cd1 O3 2.325(2) . ?
Cd1 N2 2.330(2) 2_776 ?
Cd1 O4 2.431(2) . ?
Cd1 C13 2.706(3) . ?
O1 C7 1.250(4) . ?
O2 C7 1.268(4) . ?
O3 C13 1.271(4) . ?
O4 C13 1.253(3) . ?
N1 C8 1.336(4) . ?
N1 C12 1.337(4) . ?
N2 C20 1.339(4) . ?
N2 C24 1.343(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.395(4) . ?
C1 C7 1.507(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C25 1.503(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.505(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.398(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C28 1.506(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.547(4) . ?
C25 C28 1.608(4) . ?
C25 H25 1.0000 . ?
C26 C29 1.512(4) . ?
C26 C27 1.605(4) . ?
C26 H26 1.0000 . ?
C27 C35 1.506(4) . ?
C27 C28 1.549(4) . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?
C29 C30 1.380(4) . ?
C29 C34 1.430(4) . ?
C30 C31 1.418(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(5) . ?
C32 H32 0.9500 . ?
C33 C41 1.423(4) . ?
C33 C34 1.428(4) . ?
C34 C44 1.423(4) . ?
C35 C36 1.374(4) . ?
C35 C40 1.425(4) . ?
C36 C37 1.414(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.417(5) . ?
C38 H38 0.9500 . ?
C39 C45 1.414(5) . ?
C39 C40 1.424(4) . ?
C40 C48 1.418(4) . ?
C41 C42 1.361(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.358(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9500 . ?
C48 H48 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
O2 Cd1 N1 91.94(8) . . ?
O2 Cd1 O1 117.11(8) . 2_776 ?
N1 Cd1 O1 92.69(9) . 2_776 ?
O2 Cd1 O3 149.83(8) . . ?
N1 Cd1 O3 93.32(8) . . ?
O1 Cd1 O3 92.30(8) 2_776 . ?
O2 Cd1 N2 86.85(8) . 2_776 ?
N1 Cd1 N2 174.08(9) . 2_776 ?
O1 Cd1 N2 82.73(9) 2_776 2_776 ?
O3 Cd1 N2 90.62(8) . 2_776 ?
O2 Cd1 O4 94.71(7) . . ?
N1 Cd1 O4 90.67(8) . . ?
O1 Cd1 O4 147.83(8) 2_776 . ?
O3 Cd1 O4 55.56(7) . . ?
N2 Cd1 O4 95.20(8) 2_776 . ?
O2 Cd1 C13 122.10(8) . . ?
N1 Cd1 C13 92.54(9) . . ?
O1 Cd1 C13 120.26(9) 2_776 . ?
O3 Cd1 C13 27.99(8) . . ?
N2 Cd1 C13 93.01(9) 2_776 . ?
O4 Cd1 C13 27.57(8) . . ?
C7 O1 Cd1 158.2(2) . 2_776 ?
C7 O2 Cd1 111.74(18) . . ?
C13 O3 Cd1 92.91(17) . . ?
C13 O4 Cd1 88.49(17) . . ?
C8 N1 C12 117.5(3) . . ?
C8 N1 Cd1 122.7(2) . . ?
C12 N1 Cd1 119.2(2) . . ?
C20 N2 C24 117.0(3) . . ?
C20 N2 Cd1 121.0(2) . 2_776 ?
C24 N2 Cd1 121.30(19) . 2_776 ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 121.1(3) . . ?
C2 C1 C7 119.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 O2 123.8(3) . . ?
O1 C7 C1 119.2(3) . . ?
O2 C7 C1 116.9(3) . . ?
N1 C8 C9 123.1(3) . . ?
N1 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 116.7(3) . . ?
C9 C10 C25 124.1(3) . . ?
C11 C10 C25 118.6(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N1 C12 C11 122.5(3) . . ?
N1 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O4 C13 O3 123.0(3) . . ?
O4 C13 C14 119.2(3) . . ?
O3 C13 C14 117.8(2) . . ?
O4 C13 Cd1 63.94(15) . . ?
O3 C13 Cd1 59.11(15) . . ?
C14 C13 Cd1 176.4(2) . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 120.4(3) . . ?
C19 C14 C13 121.0(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
N2 C20 C21 122.8(3) . . ?
N2 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 116.7(3) . . ?
C23 C22 C28 123.1(3) . . ?
C21 C22 C28 119.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N2 C24 C23 123.9(3) . . ?
N2 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C10 C25 C26 120.0(2) . . ?
C10 C25 C28 113.7(2) . . ?
C26 C25 C28 90.1(2) . . ?
C10 C25 H25 110.5 . . ?
C26 C25 H25 110.5 . . ?
C28 C25 H25 110.5 . . ?
C29 C26 C25 117.9(2) . . ?
C29 C26 C27 116.7(2) . . ?
C25 C26 C27 89.9(2) . . ?
C29 C26 H26 110.3 . . ?
C25 C26 H26 110.3 . . ?
C27 C26 H26 110.3 . . ?
C35 C27 C28 119.0(2) . . ?
C35 C27 C26 116.6(2) . . ?
C28 C27 C26 90.1(2) . . ?
C35 C27 H27 109.9 . . ?
C28 C27 H27 109.9 . . ?
C26 C27 H27 109.9 . . ?
C22 C28 C27 119.8(2) . . ?
C22 C28 C25 114.3(2) . . ?
C27 C28 C25 89.8(2) . . ?
C22 C28 H28 110.4 . . ?
C27 C28 H28 110.4 . . ?
C25 C28 H28 110.4 . . ?
C30 C29 C34 118.8(3) . . ?
C30 C29 C26 119.6(3) . . ?
C34 C29 C26 121.1(3) . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C41 121.0(3) . . ?
C32 C33 C34 119.6(3) . . ?
C41 C33 C34 119.4(3) . . ?
C44 C34 C33 117.5(3) . . ?
C44 C34 C29 123.7(3) . . ?
C33 C34 C29 118.9(3) . . ?
C36 C35 C40 118.6(3) . . ?
C36 C35 C27 123.4(3) . . ?
C40 C35 C27 117.8(3) . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C45 C39 C38 121.3(3) . . ?
C45 C39 C40 119.8(3) . . ?
C38 C39 C40 118.8(3) . . ?
C48 C40 C39 117.6(3) . . ?
C48 C40 C35 122.6(3) . . ?
C39 C40 C35 119.8(3) . . ?
C42 C41 C33 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C33 C41 H41 119.4 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C34 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C34 C44 H44 119.4 . . ?
C46 C45 C39 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
C39 C45 H45 119.6 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C40 120.9(3) . . ?
C47 C48 H48 119.5 . . ?
C40 C48 H48 119.5 . . ?

####################################################################### 
# 
# 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_VG_RM_KU_SNCLAI10MNRP21_a
_database_code_depnum_ccdc_archive 'CCDC 2424867'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H34 Cd Cl2 N2 O4'
_chemical_formula_moiety         'C48 H34 Cd Cl2 N2 O4'
_chemical_formula_weight         886.07
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9972(9)
_cell_length_b                   13.3335(13)
_cell_length_c                   15.2941(14)
_cell_angle_alpha                82.257(3)
_cell_angle_beta                 83.648(4)
_cell_angle_gamma                87.075(3)
_cell_volume                     2006.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      23.9749
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8657
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA FOUR CIRCLE diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega=   1.482 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega= 356.309 deg chi= -22.000 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 360.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 3540.0
_diffrn_reflns_number            67244
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  2671.21
_diffrn_reflns_bruker_number_gt  64121
_reflns_number_total             7337
_reflns_number_gt                5901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0244P)²+2.4739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7337
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.16315(2) 0.56425(2) 0.44114(2) 0.01994(8) Uani 1 1 d . . . . .
Cl1 Cl 0.27447(11) -0.09354(6) 0.57470(8) 0.0494(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69365(10) 1.03142(7) 0.17102(7) 0.0497(3) Uani 1 1 d . . . . .
O1 O 0.2689(2) 0.40355(15) 0.44158(15) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.0574(2) 0.39332(15) 0.50142(14) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.2161(2) 0.73681(16) 0.39965(16) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.3792(2) 0.62166(16) 0.37708(16) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.0660(3) 0.55235(19) 0.31272(17) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.2303(3) 0.57596(19) 0.57869(17) 0.0217(6) Uani 1 1 d . . . . .
C1 C -0.0981(4) 0.2373(3) -0.0336(2) 0.0339(9) Uani 1 1 d . . . . .
H1 H -0.027071 0.248142 0.000039 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1974(3) 0.3152(2) -0.0495(2) 0.0250(8) Uani 1 1 d . . . . .
C3 C -0.3032(4) 0.2968(3) -0.1005(2) 0.0287(8) Uani 1 1 d . . . . .
C4 C -0.3051(4) 0.2018(3) -0.1310(3) 0.0403(10) Uani 1 1 d . . . . .
H4 H -0.376104 0.188628 -0.163825 0.048 Uiso 1 1 calc R U . . .
C5 C -0.2086(5) 0.1288(3) -0.1147(3) 0.0505(12) Uani 1 1 d . . . . .
H5 H -0.212244 0.065407 -0.136124 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1023(4) 0.1471(3) -0.0657(3) 0.0492(11) Uani 1 1 d . . . . .
H6 H -0.033621 0.096393 -0.055092 0.059 Uiso 1 1 calc R U . . .
C7 C -0.1948(3) 0.4116(2) -0.0180(2) 0.0243(8) Uani 1 1 d . . . . .
C8 C -0.2963(3) 0.4812(2) -0.0351(2) 0.0265(8) Uani 1 1 d . . . . .
H8 H -0.297604 0.543809 -0.011803 0.032 Uiso 1 1 calc R U . . .
C9 C -0.4000(3) 0.4632(3) -0.0863(2) 0.0288(8) Uani 1 1 d . . . . .
H9 H -0.468657 0.513689 -0.097622 0.035 Uiso 1 1 calc R U . . .
C10 C -0.4015(3) 0.3740(3) -0.1193(2) 0.0296(8) Uani 1 1 d . . . . .
H10 H -0.469477 0.363368 -0.155437 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0684(3) 0.4361(2) 0.0193(2) 0.0236(7) Uani 1 1 d . . . . .
H11 H -0.042822 0.379266 0.064757 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0574(3) 0.5389(2) 0.0543(2) 0.0246(8) Uani 1 1 d . . . . .
H12 H -0.136972 0.585113 0.041953 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0259(3) 0.5359(2) 0.1485(2) 0.0243(8) Uani 1 1 d . . . . .
C14 C -0.0743(4) 0.6127(3) 0.1987(2) 0.0298(8) Uani 1 1 d . . . . .
H14 H -0.140116 0.661192 0.177626 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0264(4) 0.6177(3) 0.2788(2) 0.0298(8) Uani 1 1 d . . . . .
H15 H -0.060853 0.670584 0.311811 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1088(3) 0.4757(2) 0.2663(2) 0.0224(7) Uani 1 1 d . . . . .
H16 H 0.172603 0.427079 0.289716 0.027 Uiso 1 1 calc R U . . .
C17 C 0.0640(3) 0.4649(2) 0.1863(2) 0.0234(8) Uani 1 1 d . . . . .
H17 H 0.094879 0.408415 0.156859 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1665(3) 0.6416(2) 0.6298(2) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.078210 0.665848 0.618542 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2236(3) 0.6754(2) 0.6977(2) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.173251 0.719696 0.733709 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3547(3) 0.6449(2) 0.7140(2) 0.0221(7) Uani 1 1 d . . . . .
C21 C 0.4188(3) 0.5734(2) 0.6635(2) 0.0252(8) Uani 1 1 d . . . . .
H21 H 0.506077 0.546515 0.674613 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3547(3) 0.5420(2) 0.5974(2) 0.0242(8) Uani 1 1 d . . . . .
H22 H 0.400404 0.493841 0.563103 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1729(3) 0.3534(2) 0.4830(2) 0.0207(7) Uani 1 1 d . . . . .
C24 C 0.1970(3) 0.2422(2) 0.5091(2) 0.0201(7) Uani 1 1 d . . . . .
C25 C 0.3273(3) 0.2006(2) 0.4986(2) 0.0260(8) Uani 1 1 d . . . . .
H25 H 0.400070 0.243207 0.476445 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3517(4) 0.0979(2) 0.5202(2) 0.0306(8) Uani 1 1 d . . . . .
H26 H 0.441054 0.069885 0.514328 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2444(4) 0.0363(2) 0.5505(2) 0.0305(8) Uani 1 1 d . . . . .
C28 C 0.1145(3) 0.0764(2) 0.5623(2) 0.0289(8) Uani 1 1 d . . . . .
H28 H 0.041888 0.033592 0.584215 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0913(3) 0.1800(2) 0.5419(2) 0.0241(7) Uani 1 1 d . . . . .
H29 H 0.002392 0.208297 0.550365 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3357(3) 0.7119(2) 0.3733(2) 0.0243(8) Uani 1 1 d . . . . .
C31 C 0.4305(3) 0.7940(2) 0.3315(2) 0.0254(8) Uani 1 1 d . . . . .
C32 C 0.3862(4) 0.8948(2) 0.3207(2) 0.0294(8) Uani 1 1 d . . . . .
H32 H 0.299030 0.913360 0.346251 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4672(4) 0.9688(3) 0.2731(2) 0.0335(9) Uani 1 1 d . . . . .
H33 H 0.436224 1.037627 0.265393 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5934(4) 0.9404(3) 0.2372(2) 0.0328(9) Uani 1 1 d . . . . .
C35 C 0.6433(4) 0.8415(3) 0.2506(2) 0.0327(9) Uani 1 1 d . . . . .
H35 H 0.732561 0.823988 0.227961 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5598(3) 0.7682(3) 0.2981(2) 0.0284(8) Uani 1 1 d . . . . .
H36 H 0.592043 0.699783 0.307530 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4211(3) 0.6916(2) 0.7784(2) 0.0256(8) Uani 1 1 d . . . . .
H37 H 0.365847 0.718369 0.825002 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5539(3) 0.6988(2) 0.7758(2) 0.0252(8) Uani 1 1 d . . . . .
H38 H 0.608281 0.669596 0.730166 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6234(3) 0.7478(2) 0.8373(2) 0.0242(8) Uani 1 1 d . . . . .
C40 C 0.5691(4) 0.7493(3) 0.9239(2) 0.0332(9) Uani 1 1 d . . . . .
H40 H 0.485515 0.718419 0.943388 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6340(4) 0.7952(3) 0.9842(2) 0.0367(9) Uani 1 1 d . . . . .
H41 H 0.593044 0.796094 1.043189 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7547(4) 0.8382(3) 0.9589(2) 0.0322(9) Uani 1 1 d . . . . .
H42 H 0.798231 0.867720 1.000853 0.039 Uiso 1 1 calc R U . . .
C43 C 0.8164(3) 0.8397(2) 0.8710(2) 0.0247(8) Uani 1 1 d . . . . .
C44 C 0.7492(3) 0.7943(2) 0.8087(2) 0.0220(7) Uani 1 1 d . . . . .
C45 C 0.9397(3) 0.8858(2) 0.8419(2) 0.0278(8) Uani 1 1 d . . . . .
H45 H 0.985729 0.914547 0.883066 0.033 Uiso 1 1 calc R U . . .
C46 C 0.9942(3) 0.8902(2) 0.7564(2) 0.0290(8) Uani 1 1 d . . . . .
H46 H 1.077427 0.922025 0.738319 0.035 Uiso 1 1 calc R U . . .
C47 C 0.9282(3) 0.8478(2) 0.6941(2) 0.0270(8) Uani 1 1 d . . . . .
H47 H 0.966257 0.851529 0.634116 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8093(3) 0.8014(2) 0.7204(2) 0.0232(7) Uani 1 1 d . . . . .
H48 H 0.765703 0.772949 0.677915 0.028 Uiso 1 1 calc R U . . .


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 N2 2.305(3) . ?
Cd1 N1 2.312(3) . ?
Cd1 O1 2.340(2) . ?
Cd1 O2 2.352(2) 2_566 ?
Cd1 O3 2.373(2) . ?
Cd1 O4 2.389(2) . ?
Cd1 O2 2.574(2) . ?
Cd1 C30 2.707(3) . ?
Cl1 C27 1.739(3) . ?
Cl2 C34 1.752(3) . ?
O1 C23 1.260(4) . ?
O2 C23 1.266(4) . ?
O3 C30 1.261(4) . ?
O4 C30 1.255(4) . ?
N1 C15 1.336(4) . ?
N1 C16 1.347(4) . ?
N2 C18 1.342(4) . ?
N2 C22 1.349(4) . ?
C1 C6 1.362(5) . ?
C1 C2 1.415(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.430(5) . ?
C2 C7 1.435(4) . ?
C3 C10 1.410(5) . ?
C3 C4 1.410(5) . ?
C4 C5 1.354(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.363(5) . ?
C7 C11 1.510(4) . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.353(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.550(4) . ?
C11 C12 1.608(4) 2_565 ?
C11 H11 1.0000 . ?
C12 C13 1.503(5) . ?
C12 H12 1.0000 . ?
C13 C17 1.385(5) . ?
C13 C14 1.398(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 C37 1.467(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.497(4) . ?
C24 C29 1.384(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(5) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.512(4) . ?
C31 C36 1.381(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.331(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.467(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(5) . ?
C39 C44 1.429(4) . ?
C40 C41 1.403(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.358(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.415(5) . ?
C42 H42 0.9500 . ?
C43 C45 1.406(5) . ?
C43 C44 1.436(4) . ?
C44 C48 1.409(4) . ?
C45 C46 1.355(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.363(4) . ?
C47 H47 0.9500 . ?
C48 H48 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
N2 Cd1 N1 172.15(9) . . ?
N2 Cd1 O1 90.38(8) . . ?
N1 Cd1 O1 92.81(9) . . ?
N2 Cd1 O2 88.00(8) . 2_566 ?
N1 Cd1 O2 84.40(8) . 2_566 ?
O1 Cd1 O2 128.39(7) . 2_566 ?
N2 Cd1 O3 88.14(9) . . ?
N1 Cd1 O3 94.11(9) . . ?
O1 Cd1 O3 139.09(8) . . ?
O2 Cd1 O3 92.42(7) 2_566 . ?
N2 Cd1 O4 88.15(9) . . ?
N1 Cd1 O4 99.32(9) . . ?
O1 Cd1 O4 83.72(7) . . ?
O2 Cd1 O4 147.67(7) 2_566 . ?
O3 Cd1 O4 55.37(7) . . ?
N2 Cd1 O2 90.16(8) . . ?
N1 Cd1 O2 86.02(8) . . ?
O1 Cd1 O2 53.26(7) . . ?
O2 Cd1 O2 75.16(8) 2_566 . ?
O3 Cd1 O2 167.52(7) . . ?
O4 Cd1 O2 136.93(7) . . ?
N2 Cd1 C30 87.92(9) . . ?
N1 Cd1 C30 97.57(9) . . ?
O1 Cd1 C30 111.33(9) . . ?
O2 Cd1 C30 120.14(9) 2_566 . ?
O3 Cd1 C30 27.77(9) . . ?
O4 Cd1 C30 27.61(9) . . ?
O2 Cd1 C30 164.47(9) . . ?
C23 O1 Cd1 97.44(19) . . ?
C23 O2 Cd1 167.4(2) . 2_566 ?
C23 O2 Cd1 86.46(18) . . ?
Cd1 O2 Cd1 104.84(8) 2_566 . ?
C30 O3 Cd1 91.02(18) . . ?
C30 O4 Cd1 90.5(2) . . ?
C15 N1 C16 116.9(3) . . ?
C15 N1 Cd1 125.1(2) . . ?
C16 N1 Cd1 117.9(2) . . ?
C18 N2 C22 117.0(3) . . ?
C18 N2 Cd1 120.1(2) . . ?
C22 N2 Cd1 119.8(2) . . ?
C6 C1 C2 121.4(3) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 C7 122.8(3) . . ?
C3 C2 C7 119.1(3) . . ?
C10 C3 C4 122.0(3) . . ?
C10 C3 C2 119.3(3) . . ?
C4 C3 C2 118.7(3) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C2 118.5(3) . . ?
C8 C7 C11 123.2(3) . . ?
C2 C7 C11 117.5(3) . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C3 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C3 C10 H10 119.7 . . ?
C7 C11 C12 120.6(3) . . ?
C7 C11 C12 114.3(3) . 2_565 ?
C12 C11 C12 90.9(2) . 2_565 ?
C7 C11 H11 109.9 . . ?
C12 C11 H11 109.9 . . ?
C12 C11 H11 109.9 2_565 . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C11 114.5(3) . 2_565 ?
C11 C12 C11 89.1(2) . 2_565 ?
C13 C12 H12 111.4 . . ?
C11 C12 H12 111.4 . . ?
C11 C12 H12 111.4 2_565 . ?
C17 C13 C14 116.4(3) . . ?
C17 C13 C12 122.4(3) . . ?
C14 C13 C12 120.8(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 C14 123.5(3) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N1 C16 C17 122.8(3) . . ?
N1 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C13 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C13 C17 H17 119.8 . . ?
N2 C18 C19 122.7(3) . . ?
N2 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 116.8(3) . . ?
C19 C20 C37 120.0(3) . . ?
C21 C20 C37 123.2(3) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N2 C22 C21 123.4(3) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
O1 C23 O2 122.3(3) . . ?
O1 C23 C24 118.2(3) . . ?
O2 C23 C24 119.5(3) . . ?
C29 C24 C25 119.6(3) . . ?
C29 C24 C23 121.0(3) . . ?
C25 C24 C23 119.4(3) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 Cl1 119.6(3) . . ?
C26 C27 Cl1 119.2(3) . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O4 C30 O3 123.1(3) . . ?
O4 C30 C31 117.9(3) . . ?
O3 C30 C31 118.9(3) . . ?
O4 C30 Cd1 61.93(17) . . ?
O3 C30 Cd1 61.22(16) . . ?
C31 C30 Cd1 177.5(2) . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C30 119.9(3) . . ?
C32 C31 C30 120.7(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 Cl2 119.3(3) . . ?
C35 C34 Cl2 118.7(3) . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 120.7(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C20 124.2(3) . . ?
C38 C37 H37 117.9 . . ?
C20 C37 H37 117.9 . . ?
C37 C38 C39 125.7(3) . . ?
C37 C38 H38 117.1 . . ?
C39 C38 H38 117.1 . . ?
C40 C39 C44 118.7(3) . . ?
C40 C39 C38 120.6(3) . . ?
C44 C39 C38 120.7(3) . . ?
C39 C40 C41 121.7(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C45 C43 C42 122.4(3) . . ?
C45 C43 C44 118.9(3) . . ?
C42 C43 C44 118.7(3) . . ?
C48 C44 C39 122.9(3) . . ?
C48 C44 C43 117.6(3) . . ?
C39 C44 C43 119.4(3) . . ?
C46 C45 C43 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C43 C45 H45 119.3 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C44 122.0(3) . . ?
C47 C48 H48 119.0 . . ?
C44 C48 H48 119.0 . . ?

####################################################################### 
# 
# 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_RM_KU_BrDMFBI_a
_database_code_depnum_ccdc_archive 'CCDC 2424864'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C96 H68 Br4 Cd2 N4 O8'
_chemical_formula_moiety         'C96 H68 Br4 Cd2 N4 O8'
_chemical_formula_weight         1949.98
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1738(7)
_cell_length_b                   11.5824(8)
_cell_length_c                   15.6194(11)
_cell_angle_alpha                105.000(2)
_cell_angle_beta                 97.655(2)
_cell_angle_gamma                93.633(2)
_cell_volume                     1925.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.4649
_cell_measurement_theta_max      32.6351
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8009
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.731
_exptl_transmission_factor_min   0.598100
_exptl_transmission_factor_max   0.746800
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Kappa Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega= 272.729 deg chi=  22.000 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 122.5; end= 127.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 306.000 deg chi= -44.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega=   3.961 deg chi= -44.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  56.5; end= 381.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   3.244 deg phi=   0.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  65.5; end= 390.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.981 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 1.5 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 4399.5
_diffrn_reflns_number            76399
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  6875.824
_diffrn_reflns_bruker_number_gt  93541
_reflns_number_total             10779
_reflns_number_gt                9771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0281P)²+1.2944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10779
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.38986(2) 0.61350(2) 0.54961(2) 0.01610(3) Uani 1 1 d . . . . .
Br1 Br 0.41005(2) -0.01880(2) 0.77676(2) 0.02793(5) Uani 1 1 d . . . . .
Br2 Br 0.00234(2) 1.26908(2) 0.61916(2) 0.02697(5) Uani 1 1 d . . . . .
O1 O 0.34580(11) 0.49778(11) 0.64586(9) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.34339(11) 0.79552(11) 0.51614(9) 0.0236(2) Uani 1 1 d . . . . .
O3 O 0.48273(11) 0.42367(11) 0.56332(8) 0.0213(2) Uani 1 1 d . . . . .
O4 O 0.23771(11) 0.73387(11) 0.60902(8) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.23764(12) 0.50517(13) 0.43698(10) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.55980(12) 0.71840(12) 0.64630(9) 0.0188(3) Uani 1 1 d . . . . .
C1 C -0.26855(15) 0.41269(15) 0.03813(11) 0.0210(3) Uani 1 1 d . . . . .
C2 C -0.18389(17) 0.48754(17) 0.01106(12) 0.0260(4) Uani 1 1 d . . . . .
H2 H -0.106625 0.513852 0.047020 0.031 Uiso 1 1 calc R U . . .
C3 C -0.2117(2) 0.52240(18) -0.06590(13) 0.0317(4) Uani 1 1 d . . . . .
H3 H -0.153251 0.572032 -0.082749 0.038 Uiso 1 1 calc R U . . .
C4 C -0.3251(2) 0.48594(18) -0.12026(13) 0.0334(4) Uani 1 1 d . . . . .
H4 H -0.343323 0.510646 -0.173583 0.040 Uiso 1 1 calc R U . . .
C5 C -0.40927(19) 0.41471(18) -0.09610(13) 0.0311(4) Uani 1 1 d . . . . .
H5 H -0.486386 0.390756 -0.132686 0.037 Uiso 1 1 calc R U . . .
C6 C -0.38329(16) 0.37596(16) -0.01725(12) 0.0246(3) Uani 1 1 d . . . . .
C7 C -0.46961(17) 0.29950(18) 0.00624(13) 0.0293(4) Uani 1 1 d . . . . .
H7 H -0.546548 0.275014 -0.030524 0.035 Uiso 1 1 calc R U . . .
C8 C -0.44313(17) 0.26075(19) 0.08126(13) 0.0306(4) Uani 1 1 d . . . . .
H8 H -0.501160 0.208104 0.095652 0.037 Uiso 1 1 calc R U . . .
C9 C -0.33099(17) 0.29791(18) 0.13739(12) 0.0274(4) Uani 1 1 d . . . . .
H9 H -0.314965 0.271182 0.189997 0.033 Uiso 1 1 calc R U . . .
C10 C -0.24343(15) 0.37244(16) 0.11785(11) 0.0217(3) Uani 1 1 d . . . . .
C11 C -0.12560(16) 0.40828(17) 0.17650(12) 0.0248(3) Uani 1 1 d . . . . .
H11 H -0.064377 0.448821 0.155050 0.030 Uiso 1 1 calc R U . . .
C12 C -0.09664(16) 0.38946(17) 0.25638(12) 0.0244(3) Uani 1 1 d . . . . .
H12 H -0.157786 0.348998 0.277955 0.029 Uiso 1 1 calc R U . . .
C13 C 0.02134(15) 0.42539(15) 0.31471(11) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.03809(15) 0.39999(16) 0.39821(11) 0.0219(3) Uani 1 1 d . . . . .
H14 H -0.024205 0.354317 0.414714 0.026 Uiso 1 1 calc R U . . .
C15 C 0.14549(15) 0.44157(16) 0.45648(12) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.154501 0.424277 0.513088 0.026 Uiso 1 1 calc R U . . .
C16 C 0.22345(15) 0.52705(16) 0.35616(11) 0.0214(3) Uani 1 1 d . . . . .
H16 H 0.288504 0.570629 0.340854 0.026 Uiso 1 1 calc R U . . .
C17 C 0.11918(15) 0.48946(15) 0.29423(11) 0.0208(3) Uani 1 1 d . . . . .
H17 H 0.113698 0.506969 0.237763 0.025 Uiso 1 1 calc R U . . .
C18 C 0.58831(16) 0.69952(16) 0.72722(12) 0.0228(3) Uani 1 1 d . . . . .
H18 H 0.532911 0.648912 0.745901 0.027 Uiso 1 1 calc R U . . .
C19 C 0.69398(16) 0.74975(16) 0.78486(12) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.709437 0.734320 0.841961 0.029 Uiso 1 1 calc R U . . .
C20 C 0.77823(15) 0.82337(16) 0.75914(11) 0.0218(3) Uani 1 1 d . . . . .
C21 C 0.74509(17) 0.84651(18) 0.67632(12) 0.0285(4) Uani 1 1 d . . . . .
H21 H 0.796731 0.899650 0.656877 0.034 Uiso 1 1 calc R U . . .
C22 C 0.63758(16) 0.79248(17) 0.62255(12) 0.0250(3) Uani 1 1 d . . . . .
H22 H 0.617957 0.808696 0.566017 0.030 Uiso 1 1 calc R U . . .
C23 C 0.41454(14) 0.41808(14) 0.62106(10) 0.0171(3) Uani 1 1 d . . . . .
C24 C 0.41550(14) 0.31328(14) 0.66081(10) 0.0172(3) Uani 1 1 d . . . . .
C25 C 0.49218(15) 0.22471(15) 0.63576(11) 0.0202(3) Uani 1 1 d . . . . .
H25 H 0.545676 0.231651 0.594494 0.024 Uiso 1 1 calc R U . . .
C26 C 0.49085(16) 0.12587(16) 0.67092(12) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.543162 0.065170 0.654056 0.026 Uiso 1 1 calc R U . . .
C27 C 0.41224(15) 0.11745(15) 0.73073(11) 0.0207(3) Uani 1 1 d . . . . .
C28 C 0.33500(15) 0.20497(16) 0.75707(11) 0.0216(3) Uani 1 1 d . . . . .
H28 H 0.281950 0.197693 0.798548 0.026 Uiso 1 1 calc R U . . .
C29 C 0.33677(15) 0.30355(15) 0.72155(11) 0.0196(3) Uani 1 1 d . . . . .
H29 H 0.284448 0.364169 0.738623 0.024 Uiso 1 1 calc R U . . .
C30 C 0.26293(14) 0.80848(14) 0.56662(11) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.19566(14) 0.91831(14) 0.57670(11) 0.0176(3) Uani 1 1 d . . . . .
C32 C 0.21928(15) 1.00104(15) 0.52901(11) 0.0202(3) Uani 1 1 d . . . . .
H32 H 0.276279 0.986465 0.488395 0.024 Uiso 1 1 calc R U . . .
C33 C 0.16033(16) 1.10495(15) 0.54013(11) 0.0213(3) Uani 1 1 d . . . . .
H33 H 0.176418 1.161381 0.507442 0.026 Uiso 1 1 calc R U . . .
C34 C 0.07772(15) 1.12452(14) 0.59981(11) 0.0200(3) Uani 1 1 d . . . . .
C35 C 0.05196(15) 1.04332(15) 0.64771(12) 0.0219(3) Uani 1 1 d . . . . .
H35 H -0.005320 1.058129 0.688104 0.026 Uiso 1 1 calc R U . . .
C36 C 0.11141(14) 0.93949(15) 0.63572(11) 0.0198(3) Uani 1 1 d . . . . .
H36 H 0.094383 0.882792 0.667992 0.024 Uiso 1 1 calc R U . . .
C37 C 0.89488(16) 0.87465(18) 0.81435(12) 0.0263(4) Uani 1 1 d . . . . .
H37 H 0.938761 0.937170 0.798732 0.032 Uiso 1 1 calc R U . . .
C38 C 0.94418(16) 0.84033(16) 0.88480(13) 0.0263(4) Uani 1 1 d . . . . .
H38 H 0.897370 0.779604 0.900327 0.032 Uiso 1 1 calc R U . . .
C39 C 1.06243(16) 0.88486(16) 0.94173(12) 0.0242(3) Uani 1 1 d . . . . .
C40 C 1.14572(17) 0.95832(18) 0.91696(13) 0.0285(4) Uani 1 1 d . . . . .
H40 H 1.124883 0.981830 0.863389 0.034 Uiso 1 1 calc R U . . .
C41 C 1.26062(17) 0.9993(2) 0.96894(14) 0.0341(4) Uani 1 1 d . . . . .
H41 H 1.315048 1.052308 0.951644 0.041 Uiso 1 1 calc R U . . .
C42 C 1.29381(17) 0.9627(2) 1.04431(13) 0.0333(4) Uani 1 1 d . . . . .
H42 H 1.373118 0.987003 1.077377 0.040 Uiso 1 1 calc R U . . .
C43 C 1.21190(17) 0.88935(18) 1.07359(13) 0.0289(4) Uani 1 1 d . . . . .
C44 C 1.09318(16) 0.85195(16) 1.02386(12) 0.0246(3) Uani 1 1 d . . . . .
C45 C 1.24411(19) 0.8544(2) 1.15370(14) 0.0351(5) Uani 1 1 d . . . . .
H45 H 1.324374 0.876093 1.185511 0.042 Uiso 1 1 calc R U . . .
C46 C 1.1633(2) 0.7910(2) 1.18587(14) 0.0383(5) Uani 1 1 d . . . . .
H46 H 1.186677 0.769099 1.239820 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0445(2) 0.75770(19) 1.13881(14) 0.0357(4) Uani 1 1 d . . . . .
H47 H 0.987233 0.714732 1.161949 0.043 Uiso 1 1 calc R U . . .
C48 C 1.01051(18) 0.78659(17) 1.05994(13) 0.0302(4) Uani 1 1 d . . . . .
H48 H 0.930124 0.762418 1.028852 0.036 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.3135(14) . ?
Cd1 N2 2.3144(14) . ?
Cd1 O1 2.3356(12) . ?
Cd1 O2 2.3716(12) . ?
Cd1 O3 2.3827(12) 2_666 ?
Cd1 O4 2.3972(12) . ?
Cd1 O3 2.5358(12) . ?
Cd1 C30 2.7163(16) . ?
Br1 C27 1.8960(16) . ?
Br2 C34 1.8944(16) . ?
O1 C23 1.256(2) . ?
O2 C30 1.264(2) . ?
O3 C23 1.267(2) . ?
O4 C30 1.257(2) . ?
N1 C15 1.341(2) . ?
N1 C16 1.342(2) . ?
N2 C22 1.336(2) . ?
N2 C18 1.338(2) . ?
C1 C2 1.420(2) . ?
C1 C6 1.421(2) . ?
C1 C10 1.439(2) . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(3) . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.469(2) . ?
C11 C12 1.323(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.468(2) . ?
C12 H12 0.9500 . ?
C13 C17 1.400(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.378(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.379(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 C37 1.460(2) . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.500(2) . ?
C24 C25 1.390(2) . ?
C24 C29 1.397(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.502(2) . ?
C31 C32 1.390(2) . ?
C31 C36 1.393(2) . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.329(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.472(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 C44 1.436(3) . ?
C40 C41 1.406(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.408(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.421(3) . ?
C43 C44 1.425(2) . ?
C44 C48 1.420(3) . ?
C45 C46 1.355(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.407(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(3) . ?
C47 H47 0.9500 . ?
C48 H48 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
N1 Cd1 N2 171.71(5) . . ?
N1 Cd1 O1 92.18(5) . . ?
N2 Cd1 O1 93.44(5) . . ?
N1 Cd1 O2 91.11(5) . . ?
N2 Cd1 O2 88.44(5) . . ?
O1 Cd1 O2 140.37(4) . . ?
N1 Cd1 O3 85.28(5) . 2_666 ?
N2 Cd1 O3 86.45(5) . 2_666 ?
O1 Cd1 O3 129.15(4) . 2_666 ?
O2 Cd1 O3 90.48(4) . 2_666 ?
N1 Cd1 O4 87.18(5) . . ?
N2 Cd1 O4 99.33(5) . . ?
O1 Cd1 O4 85.46(4) . . ?
O2 Cd1 O4 55.28(4) . . ?
O3 Cd1 O4 144.76(4) 2_666 . ?
N1 Cd1 O3 91.73(4) . . ?
N2 Cd1 O3 86.72(4) . . ?
O1 Cd1 O3 53.62(4) . . ?
O2 Cd1 O3 165.57(4) . . ?
O3 Cd1 O3 75.66(4) 2_666 . ?
O4 Cd1 O3 139.01(4) . . ?
N1 Cd1 C30 89.23(5) . . ?
N2 Cd1 C30 94.18(5) . . ?
O1 Cd1 C30 112.86(5) . . ?
O2 Cd1 C30 27.72(5) . . ?
O3 Cd1 C30 117.87(5) 2_666 . ?
O4 Cd1 C30 27.56(4) . . ?
O3 Cd1 C30 166.46(4) . . ?
C23 O1 Cd1 97.02(10) . . ?
C30 O2 Cd1 91.50(10) . . ?
C23 O3 Cd1 167.03(11) . 2_666 ?
C23 O3 Cd1 87.45(9) . . ?
Cd1 O3 Cd1 104.34(4) 2_666 . ?
C30 O4 Cd1 90.49(10) . . ?
C15 N1 C16 117.33(14) . . ?
C15 N1 Cd1 120.39(11) . . ?
C16 N1 Cd1 120.37(11) . . ?
C22 N2 C18 117.19(14) . . ?
C22 N2 Cd1 122.52(11) . . ?
C18 N2 Cd1 120.11(11) . . ?
C2 C1 C6 117.63(16) . . ?
C2 C1 C10 123.37(15) . . ?
C6 C1 C10 119.00(16) . . ?
C3 C2 C1 121.15(17) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.97(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.60(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.00(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.79(17) . . ?
C7 C6 C1 119.55(16) . . ?
C5 C6 C1 119.65(17) . . ?
C8 C7 C6 120.47(17) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.61(18) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 121.43(17) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C1 118.92(15) . . ?
C9 C10 C11 120.58(16) . . ?
C1 C10 C11 120.48(15) . . ?
C12 C11 C10 126.18(17) . . ?
C12 C11 H11 116.9 . . ?
C10 C11 H11 116.9 . . ?
C11 C12 C13 125.96(17) . . ?
C11 C12 H12 117.0 . . ?
C13 C12 H12 117.0 . . ?
C17 C13 C14 116.52(15) . . ?
C17 C13 C12 124.03(15) . . ?
C14 C13 C12 119.38(15) . . ?
C15 C14 C13 119.80(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N1 C15 C14 123.17(16) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N1 C16 C17 123.27(16) . . ?
N1 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C13 119.87(15) . . ?
C16 C17 H17 120.1 . . ?
C13 C17 H17 120.1 . . ?
N2 C18 C19 123.36(16) . . ?
N2 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 119.87(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 116.17(15) . . ?
C21 C20 C37 120.72(16) . . ?
C19 C20 C37 123.11(16) . . ?
C22 C21 C20 120.24(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 123.04(16) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1 C23 O3 121.83(15) . . ?
O1 C23 C24 118.96(14) . . ?
O3 C23 C24 119.22(14) . . ?
C25 C24 C29 120.10(15) . . ?
C25 C24 C23 120.23(14) . . ?
C29 C24 C23 119.65(15) . . ?
C24 C25 C26 120.23(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 118.94(16) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.93(15) . . ?
C26 C27 Br1 118.40(13) . . ?
C28 C27 Br1 119.67(13) . . ?
C27 C28 C29 118.80(15) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C24 119.99(16) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
O4 C30 O2 122.73(15) . . ?
O4 C30 C31 118.88(14) . . ?
O2 C30 C31 118.39(14) . . ?
O4 C30 Cd1 61.94(9) . . ?
O2 C30 Cd1 60.79(8) . . ?
C31 C30 Cd1 178.58(11) . . ?
C32 C31 C36 119.53(15) . . ?
C32 C31 C30 120.30(15) . . ?
C36 C31 C30 120.15(14) . . ?
C31 C32 C33 120.70(16) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.69(15) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 121.79(15) . . ?
C35 C34 Br2 119.25(13) . . ?
C33 C34 Br2 118.92(13) . . ?
C34 C35 C36 118.89(16) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 120.39(15) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C20 124.83(18) . . ?
C38 C37 H37 117.6 . . ?
C20 C37 H37 117.6 . . ?
C37 C38 C39 127.94(18) . . ?
C37 C38 H38 116.0 . . ?
C39 C38 H38 116.0 . . ?
C40 C39 C44 118.94(16) . . ?
C40 C39 C38 120.68(17) . . ?
C44 C39 C38 120.38(17) . . ?
C39 C40 C41 121.73(19) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.79(17) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C45 121.19(18) . . ?
C42 C43 C44 119.80(18) . . ?
C45 C43 C44 119.0(2) . . ?
C48 C44 C43 117.75(17) . . ?
C48 C44 C39 123.59(16) . . ?
C43 C44 C39 118.64(18) . . ?
C46 C45 C43 121.70(19) . . ?
C46 C45 H45 119.1 . . ?
C43 C45 H45 119.1 . . ?
C45 C46 C47 119.5(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C44 121.22(18) . . ?
C47 C48 H48 119.4 . . ?
C44 C48 H48 119.4 . . ?

####################################################################### 
# 
# 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_VG_RM_KU_SNBrAI_a
_database_code_depnum_ccdc_archive 'CCDC 2424868'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H34 Br2 Cd N2 O4'
_chemical_formula_moiety         'C48 H34 Br2 Cd N2 O4'
_chemical_formula_weight         974.99
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9893(12)
_cell_length_b                   13.4359(14)
_cell_length_c                   15.3143(18)
_cell_angle_alpha                81.433(4)
_cell_angle_beta                 84.652(4)
_cell_angle_gamma                86.378(4)
_cell_volume                     2021.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.3571
_cell_measurement_theta_max      27.0684
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.7797
_shelx_estimated_absorpt_T_min   0.312
_shelx_estimated_absorpt_T_max   0.703
_exptl_transmission_factor_min   0.582000
_exptl_transmission_factor_max   0.746400
_exptl_special_details           ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Kappa Four Circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega=   1.482 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   2.5; len= 122.5; end= 125.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg phi= 360.000 deg chi= -44.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   5.249 deg omega= 270.250 deg chi=  22.000 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  64.5; end= 389.1 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   7.333 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 1.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 3295.0
_diffrn_reflns_number            79532
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  3966.52
_diffrn_reflns_bruker_number_gt  71444
_reflns_number_total             10017
_reflns_number_gt                7656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0308P)²+2.3590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10017
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.83791(2) 0.43684(2) 0.55791(2) 0.01787(6) Uani 1 1 d . . . . .
Br1 Br 0.72417(4) 1.10461(3) 0.42335(3) 0.04478(12) Uani 1 1 d . . . . .
Br2 Br 0.30402(4) -0.02949(3) 0.84004(3) 0.04347(11) Uani 1 1 d . . . . .
O1 O 0.7312(2) 0.59712(15) 0.55526(14) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.9412(2) 0.60563(15) 0.49712(14) 0.0218(5) Uani 1 1 d . . . . .
O3 O 0.6232(2) 0.38146(16) 0.62103(15) 0.0277(5) Uani 1 1 d . . . . .
O4 O 0.7858(2) 0.26570(16) 0.60175(15) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.9327(3) 0.44839(19) 0.68770(16) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.7705(2) 0.42579(18) 0.42008(16) 0.0193(5) Uani 1 1 d . . . . .
C1 C 1.1955(3) 0.6846(2) 1.0476(2) 0.0224(6) Uani 1 1 d . . . . .
C2 C 1.0946(4) 0.7616(2) 1.0319(2) 0.0303(8) Uani 1 1 d . . . . .
H2 H 1.021790 0.750706 0.999257 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0992(4) 0.8517(3) 1.0625(3) 0.0389(9) Uani 1 1 d . . . . .
H3 H 1.029199 0.902083 1.051743 0.047 Uiso 1 1 calc R U . . .
C4 C 1.2071(4) 0.8705(3) 1.1100(3) 0.0410(9) Uani 1 1 d . . . . .
H4 H 1.210721 0.933711 1.130177 0.049 Uiso 1 1 calc R U . . .
C5 C 1.3054(4) 0.7979(3) 1.1268(2) 0.0331(8) Uani 1 1 d . . . . .
H5 H 1.377650 0.811093 1.158956 0.040 Uiso 1 1 calc R U . . .
C6 C 1.3034(3) 0.7030(2) 1.0977(2) 0.0254(7) Uani 1 1 d . . . . .
C7 C 1.4041(3) 0.6261(3) 1.1172(2) 0.0268(7) Uani 1 1 d . . . . .
H7 H 1.473392 0.636711 1.152724 0.032 Uiso 1 1 calc R U . . .
C8 C 1.4023(3) 0.5368(2) 1.0852(2) 0.0260(7) Uani 1 1 d . . . . .
H8 H 1.472114 0.486545 1.096918 0.031 Uiso 1 1 calc R U . . .
C9 C 1.2973(3) 0.5186(2) 1.0349(2) 0.0241(7) Uani 1 1 d . . . . .
H9 H 1.299239 0.456355 1.012231 0.029 Uiso 1 1 calc R U . . .
C10 C 1.1928(3) 0.5875(2) 1.0177(2) 0.0215(6) Uani 1 1 d . . . . .
C11 C 1.0669(3) 0.5638(2) 0.9803(2) 0.0211(6) Uani 1 1 d . . . . .
H11 H 1.039855 0.620267 0.934085 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0570(3) 0.4614(2) 0.94692(19) 0.0200(6) Uani 1 1 d . . . . .
H12 H 1.137631 0.415514 0.960319 0.024 Uiso 1 1 calc R U . . .
C13 C 1.0241(3) 0.4635(2) 0.8529(2) 0.0200(6) Uani 1 1 d . . . . .
C14 C 0.9319(3) 0.5341(2) 0.81397(19) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.899275 0.589779 0.842857 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8878(3) 0.5235(2) 0.7336(2) 0.0209(6) Uani 1 1 d . . . . .
H15 H 0.822402 0.571544 0.709364 0.025 Uiso 1 1 calc R U . . .
C16 C 1.0269(3) 0.3829(2) 0.7225(2) 0.0257(7) Uani 1 1 d . . . . .
H16 H 1.062225 0.330604 0.690222 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0747(3) 0.3880(2) 0.8031(2) 0.0264(7) Uani 1 1 d . . . . .
H17 H 1.142149 0.340217 0.825001 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6446(3) 0.4580(2) 0.4020(2) 0.0224(6) Uani 1 1 d . . . . .
H18 H 0.597817 0.504522 0.436450 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5802(3) 0.4269(2) 0.3359(2) 0.0237(7) Uani 1 1 d . . . . .
H19 H 0.490969 0.451597 0.325588 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6467(3) 0.3586(2) 0.2839(2) 0.0198(6) Uani 1 1 d . . . . .
C21 C 0.7810(3) 0.3311(2) 0.2991(2) 0.0208(6) Uani 1 1 d . . . . .
H21 H 0.833010 0.289553 0.262330 0.025 Uiso 1 1 calc R U . . .
C22 C 0.8375(3) 0.3642(2) 0.3672(2) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.927866 0.342779 0.377520 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8266(3) 0.6468(2) 0.51478(19) 0.0186(6) Uani 1 1 d . . . . .
C24 C 0.8031(3) 0.7577(2) 0.48832(19) 0.0183(6) Uani 1 1 d . . . . .
C25 C 0.9089(3) 0.8191(2) 0.4574(2) 0.0232(7) Uani 1 1 d . . . . .
H25 H 0.997658 0.790013 0.449892 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8864(3) 0.9221(2) 0.4375(2) 0.0273(7) Uani 1 1 d . . . . .
H26 H 0.959045 0.964272 0.416904 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7558(3) 0.9629(2) 0.4480(2) 0.0268(7) Uani 1 1 d . . . . .
C28 C 0.6482(3) 0.9029(2) 0.4761(2) 0.0288(7) Uani 1 1 d . . . . .
H28 H 0.559011 0.931866 0.480611 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6724(3) 0.8004(2) 0.4974(2) 0.0234(7) Uani 1 1 d . . . . .
H29 H 0.599640 0.758574 0.518480 0.028 Uiso 1 1 calc R U . . .
C30 C 0.6662(3) 0.2914(2) 0.6270(2) 0.0218(6) Uani 1 1 d . . . . .
C31 C 0.5731(3) 0.2108(2) 0.6693(2) 0.0215(6) Uani 1 1 d . . . . .
C32 C 0.4431(3) 0.2379(2) 0.7017(2) 0.0262(7) Uani 1 1 d . . . . .
H32 H 0.410345 0.306120 0.690737 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3609(3) 0.1659(3) 0.7500(2) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.271983 0.184174 0.771901 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4110(3) 0.0673(2) 0.7655(2) 0.0282(7) Uani 1 1 d . . . . .
C35 C 0.5373(3) 0.0376(3) 0.7305(2) 0.0303(8) Uani 1 1 d . . . . .
H35 H 0.568414 -0.031128 0.739480 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6176(3) 0.1105(2) 0.6821(2) 0.0273(7) Uani 1 1 d . . . . .
H36 H 0.704481 0.091247 0.657363 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5819(3) 0.3115(2) 0.2202(2) 0.0235(7) Uani 1 1 d . . . . .
H37 H 0.636999 0.286548 0.173406 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4488(3) 0.3015(2) 0.2241(2) 0.0223(6) Uani 1 1 d . . . . .
H38 H 0.394867 0.328529 0.270234 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3791(3) 0.2522(2) 0.1630(2) 0.0219(6) Uani 1 1 d . . . . .
C40 C 0.2546(3) 0.2059(2) 0.1920(2) 0.0204(6) Uani 1 1 d . . . . .
C41 C 0.1887(3) 0.1604(2) 0.1304(2) 0.0219(6) Uani 1 1 d . . . . .
C42 C 0.2489(3) 0.1604(3) 0.0429(2) 0.0289(7) Uani 1 1 d . . . . .
H42 H 0.205749 0.129452 0.002028 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3675(4) 0.2042(3) 0.0170(2) 0.0342(8) Uani 1 1 d . . . . .
H43 H 0.406850 0.203677 -0.041904 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4325(3) 0.2504(3) 0.0767(2) 0.0305(8) Uani 1 1 d . . . . .
H44 H 0.515205 0.281123 0.057200 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1956(3) 0.1997(2) 0.2800(2) 0.0244(7) Uani 1 1 d . . . . .
H45 H 0.238684 0.228754 0.322187 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0784(3) 0.1530(2) 0.3058(2) 0.0271(7) Uani 1 1 d . . . . .
H46 H 0.041437 0.149404 0.365522 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0113(3) 0.1100(2) 0.2445(2) 0.0284(7) Uani 1 1 d . . . . .
H47 H -0.071307 0.078480 0.262685 0.034 Uiso 1 1 calc R U . . .
C48 C 0.0657(3) 0.1139(2) 0.1593(2) 0.0247(7) Uani 1 1 d . . . . .
H48 H 0.020253 0.084758 0.118248 0.030 Uiso 1 1 calc R U . . .


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 N2 2.303(2) . ?
Cd1 N1 2.309(2) . ?
Cd1 O1 2.338(2) . ?
Cd1 O2 2.354(2) 2_766 ?
Cd1 O4 2.374(2) . ?
Cd1 O3 2.386(2) . ?
Cd1 O2 2.562(2) . ?
Cd1 C30 2.711(3) . ?
Br1 C27 1.897(3) . ?
Br2 C34 1.909(3) . ?
O1 C23 1.259(4) . ?
O2 C23 1.264(3) . ?
O3 C30 1.252(4) . ?
O4 C30 1.265(4) . ?
N1 C16 1.339(4) . ?
N1 C15 1.345(4) . ?
N2 C18 1.344(4) . ?
N2 C22 1.348(4) . ?
C1 C2 1.409(4) . ?
C1 C6 1.433(4) . ?
C1 C10 1.448(4) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(4) . ?
C7 C8 1.362(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(4) . ?
C11 C12 1.549(4) . ?
C11 C12 1.604(4) 2_767 ?
C11 H11 1.0000 . ?
C12 C13 1.502(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.389(4) . ?
C13 C17 1.399(4) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(4) . ?
C20 C37 1.457(4) . ?
C21 C22 1.372(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.494(4) . ?
C24 C25 1.386(4) . ?
C24 C29 1.396(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.504(4) . ?
C31 C36 1.384(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.340(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.470(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.382(4) . ?
C39 C40 1.430(4) . ?
C40 C45 1.413(4) . ?
C40 C41 1.427(4) . ?
C41 C42 1.415(4) . ?
C41 C48 1.418(4) . ?
C42 C43 1.356(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.361(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(5) . ?
C47 H47 0.9500 . ?
C48 H48 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
N2 Cd1 N1 172.81(9) . . ?
N2 Cd1 O1 90.65(8) . . ?
N1 Cd1 O1 92.14(8) . . ?
N2 Cd1 O2 87.91(8) . 2_766 ?
N1 Cd1 O2 85.16(8) . 2_766 ?
O1 Cd1 O2 128.15(7) . 2_766 ?
N2 Cd1 O4 88.47(8) . . ?
N1 Cd1 O4 93.77(8) . . ?
O1 Cd1 O4 138.79(7) . . ?
O2 Cd1 O4 93.01(7) 2_766 . ?
N2 Cd1 O3 88.53(8) . . ?
N1 Cd1 O3 98.36(8) . . ?
O1 Cd1 O3 83.51(7) . . ?
O2 Cd1 O3 148.17(7) 2_766 . ?
O4 Cd1 O3 55.28(7) . . ?
N2 Cd1 O2 90.09(8) . . ?
N1 Cd1 O2 86.29(8) . . ?
O1 Cd1 O2 53.24(7) . . ?
O2 Cd1 O2 74.93(7) 2_766 . ?
O4 Cd1 O2 167.89(7) . . ?
O3 Cd1 O2 136.71(7) . . ?
N2 Cd1 C30 88.41(9) . . ?
N1 Cd1 C30 96.76(9) . . ?
O1 Cd1 C30 110.99(8) . . ?
O2 Cd1 C30 120.77(8) 2_766 . ?
O4 Cd1 C30 27.79(8) . . ?
O3 Cd1 C30 27.49(8) . . ?
O2 Cd1 C30 164.15(8) . . ?
C23 O1 Cd1 97.56(17) . . ?
C23 O2 Cd1 167.0(2) . 2_766 ?
C23 O2 Cd1 87.06(17) . . ?
Cd1 O2 Cd1 105.07(7) 2_766 . ?
C30 O3 Cd1 90.91(18) . . ?
C30 O4 Cd1 91.12(18) . . ?
C16 N1 C15 117.2(3) . . ?
C16 N1 Cd1 124.3(2) . . ?
C15 N1 Cd1 118.46(19) . . ?
C18 N2 C22 117.4(3) . . ?
C18 N2 Cd1 118.90(19) . . ?
C22 N2 Cd1 121.18(19) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 C10 123.0(3) . . ?
C6 C1 C10 119.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 C1 118.7(3) . . ?
C7 C6 C1 119.5(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C1 118.4(3) . . ?
C9 C10 C11 123.6(3) . . ?
C1 C10 C11 117.6(3) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 C12 114.3(2) . 2_767 ?
C12 C11 C12 90.6(2) . 2_767 ?
C10 C11 H11 110.0 . . ?
C12 C11 H11 110.0 . . ?
C12 C11 H11 110.0 2_767 . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C11 114.4(2) . 2_767 ?
C11 C12 C11 89.4(2) . 2_767 ?
C13 C12 H12 111.3 . . ?
C11 C12 H12 111.3 . . ?
C11 C12 H12 111.3 2_767 . ?
C14 C13 C17 116.4(3) . . ?
C14 C13 C12 121.9(3) . . ?
C17 C13 C12 121.4(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N1 C16 C17 122.8(3) . . ?
N1 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C13 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C13 C17 H17 119.9 . . ?
N2 C18 C19 123.1(3) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 116.5(3) . . ?
C19 C20 C37 123.8(3) . . ?
C21 C20 C37 119.5(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N2 C22 C21 122.9(3) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
O1 C23 O2 121.8(3) . . ?
O1 C23 C24 118.7(3) . . ?
O2 C23 C24 119.5(3) . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 C23 121.3(3) . . ?
C29 C24 C23 119.1(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 Br1 119.2(2) . . ?
C26 C27 Br1 119.1(2) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
O3 C30 O4 122.7(3) . . ?
O3 C30 C31 118.5(3) . . ?
O4 C30 C31 118.8(3) . . ?
O3 C30 Cd1 61.61(16) . . ?
O4 C30 Cd1 61.08(16) . . ?
C31 C30 Cd1 177.5(2) . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 C30 120.9(3) . . ?
C32 C31 C30 119.7(3) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 Br2 118.7(3) . . ?
C35 C34 Br2 119.4(3) . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.0(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C20 123.5(3) . . ?
C38 C37 H37 118.3 . . ?
C20 C37 H37 118.3 . . ?
C37 C38 C39 125.5(3) . . ?
C37 C38 H38 117.2 . . ?
C39 C38 H38 117.2 . . ?
C44 C39 C40 119.0(3) . . ?
C44 C39 C38 120.6(3) . . ?
C40 C39 C38 120.4(3) . . ?
C45 C40 C41 118.1(3) . . ?
C45 C40 C39 123.0(3) . . ?
C41 C40 C39 118.8(3) . . ?
C42 C41 C48 121.6(3) . . ?
C42 C41 C40 119.6(3) . . ?
C48 C41 C40 118.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 121.6(3) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C40 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C41 121.5(3) . . ?
C47 C48 H48 119.3 . . ?
C41 C48 H48 119.3 . . ?

