# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd64_auto
_database_code_depnum_ccdc_archive 'CCDC 2500164'
loop_
_audit_author_name
_audit_author_address
'jinwei li'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        30%Mn:C6H14N2O?CdBr4
_chemical_formula_moiety         '0.667(Br4 Cd0.82 Mn0.18), 0.667(C6 H16 N2 O)'
_chemical_formula_sum            'C4 H10.67 Br2.67 Cd0.55 Mn0.12 N1.33 O0.67'
_chemical_formula_weight         369.27
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.3857(4)
_cell_length_b                   13.4080(3)
_cell_length_c                   15.7779(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2831.75(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2060
_cell_measurement_theta_min      5.4140
_cell_oxdiff_angle_alpha         89.985(3)
_cell_oxdiff_angle_beta          89.998(3)
_cell_oxdiff_angle_gamma         89.961(3)
_cell_oxdiff_length_a            13.3884(5)
_cell_oxdiff_length_b            13.4024(5)
_cell_oxdiff_length_c            15.7814(5)
_cell_oxdiff_measurement_reflns_used 4517
_cell_oxdiff_volume              2831.76(17)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2063
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8553
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.728
_diffrn_reflns_theta_min         5.447
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 130.00   0.50    1.18    --  107.94 -84.00  29.00   64
  2  ω     35.00  84.00   0.50    1.18    --  107.94 -84.00  29.00   98
  3  ω     35.00  69.00   0.50    1.18    --  107.94 -61.00-180.00   68
  4  ω     93.00 169.00   0.50    1.18    --  107.94  30.00-180.00  152
  5  ω    103.00 174.00   0.50    1.18    --  107.94  60.00  36.00  142
  6  ω    -29.00  19.00   0.50    0.29    --   46.62 -19.00 -90.00   96
  7  ω    -13.00  13.00   0.50    0.29    --  -46.62  19.00-180.00   52
  8  ω    -65.00 -33.00   0.50    1.18    -- -105.00  61.00-120.00   64
  9  ω    -70.00 -44.00   0.50    1.18    -- -105.00  61.00 -90.00   52
 10  ω    -55.00  23.00   0.50    0.29    --  -46.62  60.00  36.00  156
 11  ω    -63.00 -38.00   0.50    1.18    -- -105.00  61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004812000
_diffrn_orient_matrix_UB_12      -0.0908110000
_diffrn_orient_matrix_UB_13      0.0598654000
_diffrn_orient_matrix_UB_21      -0.1017808000
_diffrn_orient_matrix_UB_22      -0.0331382000
_diffrn_orient_matrix_UB_23      -0.0357423000
_diffrn_orient_matrix_UB_31      0.0536735000
_diffrn_orient_matrix_UB_32      -0.0621927000
_diffrn_orient_matrix_UB_33      -0.0683230000
_diffrn_oxdiff_digest_hkl        
;
01762440d9f6b4ab74ced00b78b632007caf24
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             2764
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+6.6116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{Cd01, Mn01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cd01) = Uanis(Mn01)
4. Others
 Fixed Sof: Cd01(0.82) Mn01(0.18)
5.a Ternary CH refined with riding coordinates:
 N007(H007)
5.b Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J), C00D(H00K,H00L), C00E(H00M,H00N)
5.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.49455(3) 0.88000(3) 0.75379(2) 0.03837(14) Uani 0.82 1 d . . P A 1
Br02 Br 0.54278(5) 0.81115(4) 0.60658(3) 0.04615(17) Uani 1 1 d . . . . .
Br03 Br 0.57355(5) 0.82050(4) 0.89185(3) 0.04392(17) Uani 1 1 d . . . . .
Br04 Br 0.30421(5) 0.84767(5) 0.74957(4) 0.04925(18) Uani 1 1 d . . . . .
Br05 Br 0.51168(6) 1.07184(5) 0.74853(4) 0.05304(19) Uani 1 1 d . . . . .
O006 O 0.7532(4) 0.7180(3) 0.5341(3) 0.0537(11) Uani 1 1 d . . . . .
H006 H 0.704320 0.743622 0.556573 0.081 Uiso 1 1 calc R U . . .
N007 N 0.7686(4) 0.5181(3) 0.4784(3) 0.0404(10) Uani 1 1 d . . . . .
H007 H 0.737334 0.570913 0.444614 0.049 Uiso 1 1 calc R U . . .
N008 N 0.6786(4) 0.3454(3) 0.3998(3) 0.0431(11) Uani 1 1 d . . . . .
H00A H 0.706479 0.296107 0.429204 0.052 Uiso 1 1 calc R U . . .
H00B H 0.638166 0.318408 0.361354 0.052 Uiso 1 1 calc R U . . .
C009 C 0.6187(5) 0.4093(5) 0.4583(3) 0.0493(13) Uani 1 1 d . . . . .
H00C H 0.570326 0.368559 0.488217 0.059 Uiso 1 1 calc R U . . .
H00D H 0.582605 0.459083 0.425887 0.059 Uiso 1 1 calc R U . . .
C00A C 0.7569(4) 0.4024(4) 0.3566(3) 0.0423(12) Uani 1 1 d . . . . .
H00E H 0.726467 0.452791 0.320831 0.051 Uiso 1 1 calc R U . . .
H00F H 0.795341 0.358020 0.320545 0.051 Uiso 1 1 calc R U . . .
C00B C 0.8250(4) 0.4514(4) 0.4191(3) 0.0428(12) Uani 1 1 d . . . . .
H00G H 0.874663 0.490308 0.388964 0.051 Uiso 1 1 calc R U . . .
H00H H 0.859611 0.400595 0.451536 0.051 Uiso 1 1 calc R U . . .
C00C C 0.6868(5) 0.4607(5) 0.5219(4) 0.0497(14) Uani 1 1 d . . . . .
H00I H 0.647614 0.505959 0.556490 0.060 Uiso 1 1 calc R U . . .
H00J H 0.716207 0.411100 0.559007 0.060 Uiso 1 1 calc R U . . .
C00D C 0.7962(6) 0.6469(4) 0.5904(4) 0.063(2) Uani 1 1 d . . . . .
H00K H 0.745273 0.619923 0.627693 0.076 Uiso 1 1 calc R U . . .
H00L H 0.847211 0.678307 0.624984 0.076 Uiso 1 1 calc R U . . .
C00E C 0.8405(5) 0.5664(4) 0.5391(4) 0.0547(16) Uani 1 1 d . . . . .
H00M H 0.866803 0.515747 0.576907 0.066 Uiso 1 1 calc R U . . .
H00N H 0.896182 0.593494 0.507166 0.066 Uiso 1 1 calc R U . . .
Mn01 Mn 0.49455(3) 0.88000(3) 0.75379(2) 0.03837(14) Uani 0.18 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
Cd01 Br02 2.5815(6) . ?
Cd01 Br03 2.5494(6) . ?
Cd01 Br04 2.5852(8) . ?
Cd01 Br05 2.5837(7) . ?
Br02 Mn01 2.5815(6) . ?
Br03 Mn01 2.5494(6) . ?
Br04 Mn01 2.5852(8) . ?
Br05 Mn01 2.5837(7) . ?
O006 H006 0.8200 . ?
O006 C00D 1.425(7) . ?
N007 H007 0.9800 . ?
N007 C00B 1.498(7) . ?
N007 C00C 1.504(8) . ?
N007 C00E 1.506(7) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C009 1.493(8) . ?
N008 C00A 1.466(7) . ?
C009 H00C 0.9700 . ?
C009 H00D 0.9700 . ?
C009 C00C 1.520(9) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00B 1.495(8) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00D H00L 0.9700 . ?
C00D C00E 1.473(9) . ?
C00E H00M 0.9700 . ?
C00E H00N 0.9700 . ?

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
Br02 Cd01 Br04 99.40(2) . . ?
Br02 Cd01 Br05 107.75(2) . . ?
Br03 Cd01 Br02 123.58(3) . . ?
Br03 Cd01 Br04 112.23(2) . . ?
Br03 Cd01 Br05 107.59(2) . . ?
Br05 Cd01 Br04 104.69(3) . . ?
C00D O006 H006 109.5 . . ?
C00B N007 H007 107.9 . . ?
C00B N007 C00C 110.3(4) . . ?
C00B N007 C00E 109.4(5) . . ?
C00C N007 H007 107.9 . . ?
C00C N007 C00E 113.3(5) . . ?
C00E N007 H007 107.9 . . ?
H00A N008 H00B 107.9 . . ?
C009 N008 H00A 109.2 . . ?
C009 N008 H00B 109.2 . . ?
C00A N008 H00A 109.2 . . ?
C00A N008 H00B 109.2 . . ?
C00A N008 C009 111.9(4) . . ?
N008 C009 H00C 109.6 . . ?
N008 C009 H00D 109.6 . . ?
N008 C009 C00C 110.3(5) . . ?
H00C C009 H00D 108.1 . . ?
C00C C009 H00C 109.6 . . ?
C00C C009 H00D 109.6 . . ?
N008 C00A H00E 109.5 . . ?
N008 C00A H00F 109.5 . . ?
N008 C00A C00B 110.9(4) . . ?
H00E C00A H00F 108.0 . . ?
C00B C00A H00E 109.5 . . ?
C00B C00A H00F 109.5 . . ?
N007 C00B H00G 109.3 . . ?
N007 C00B H00H 109.3 . . ?
C00A C00B N007 111.6(5) . . ?
C00A C00B H00G 109.3 . . ?
C00A C00B H00H 109.3 . . ?
H00G C00B H00H 108.0 . . ?
N007 C00C C009 111.5(5) . . ?
N007 C00C H00I 109.3 . . ?
N007 C00C H00J 109.3 . . ?
C009 C00C H00I 109.3 . . ?
C009 C00C H00J 109.3 . . ?
H00I C00C H00J 108.0 . . ?
O006 C00D H00K 110.1 . . ?
O006 C00D H00L 110.1 . . ?
O006 C00D C00E 108.1(5) . . ?
H00K C00D H00L 108.4 . . ?
C00E C00D H00K 110.1 . . ?
C00E C00D H00L 110.1 . . ?
N007 C00E H00M 108.7 . . ?
N007 C00E H00N 108.7 . . ?
C00D C00E N007 114.0(5) . . ?
C00D C00E H00M 108.7 . . ?
C00D C00E H00N 108.7 . . ?
H00M C00E H00N 107.6 . . ?
Br02 Mn01 Br04 99.40(2) . . ?
Br02 Mn01 Br05 107.75(2) . . ?
Br03 Mn01 Br02 123.58(3) . . ?
Br03 Mn01 Br04 112.23(2) . . ?
Br03 Mn01 Br05 107.59(2) . . ?
Br05 Mn01 Br04 104.69(3) . . ?

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
O006 C00D C00E N007 -55.4(8) . . . . ?
N008 C009 C00C N007 54.5(6) . . . . ?
N008 C00A C00B N007 -57.1(6) . . . . ?
C009 N008 C00A C00B 57.4(6) . . . . ?
C00A N008 C009 C00C -56.0(6) . . . . ?
C00B N007 C00C C009 -54.4(6) . . . . ?
C00B N007 C00E C00D 169.7(5) . . . . ?
C00C N007 C00B C00A 55.5(6) . . . . ?
C00C N007 C00E C00D -66.8(7) . . . . ?
C00E N007 C00B C00A -179.3(5) . . . . ?
C00E N007 C00C C009 -177.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.674
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cd19_auto
_database_code_depnum_ccdc_archive 'CCDC 2500165'
loop_
_audit_author_name
_audit_author_address
'jinwei li'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C6H14N2O?CdBr4
_chemical_formula_moiety         '0.667(Br4 Cd), 0.667(C6 H16 N2 O)'
_chemical_formula_sum            'C4 H10.67 Br2.67 Cd0.67 N1.33 O0.67'
_chemical_formula_weight         376.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.3903(2)
_cell_length_b                   13.4096(2)
_cell_length_c                   15.8024(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2837.46(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    10237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9060
_cell_measurement_theta_min      3.3350
_cell_oxdiff_angle_alpha         90.0661(19)
_cell_oxdiff_angle_beta          90.014(2)
_cell_oxdiff_angle_gamma         90.0150(18)
_cell_oxdiff_length_a            13.3893(3)
_cell_oxdiff_length_b            13.4149(3)
_cell_oxdiff_length_c            15.7974(4)
_cell_oxdiff_measurement_reflns_used 10237
_cell_oxdiff_volume              2837.46(11)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16671
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.052
_diffrn_reflns_theta_min         5.444
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  92.00   0.50    0.87    --  107.94 -77.00 120.00   58
  2  ω     43.00  71.00   0.50    0.87    --  107.94 -61.00  90.00   56
  3  ω     84.00 111.00   0.50    0.87    --  107.94-125.00-150.00   54
  4  ω    -25.00  19.00   0.50    0.22    --   46.62 -19.00 -60.00   88
  5  ω   -157.00 -91.00   0.50    0.87    -- -105.00 -37.00  29.00  132
  6  ω    -19.00  12.00   0.50    0.22    --  -46.62  19.00 150.00   62
  7  ω    -70.00 -32.00   0.50    0.87    -- -105.00  61.00  30.00   76
  8  ω    -25.00  26.00   0.50    0.22    --  -46.62  19.00 120.00  102
  9  ω    -58.00 -32.00   0.50    0.87    -- -105.00  61.00 -90.00   52
 10  ω    -40.00   4.00   0.50    0.22    --  -46.62  37.00-174.00   88
 11  ω   -175.00 -83.00   0.50    0.87    -- -105.00-123.00 -32.00  184
 12  ω    -69.00   7.00   0.50    0.22    --  -46.62  77.00   0.00  152
 13  ω    -42.00  27.00   0.50    0.22    --  -46.62  38.00 -60.00  138
 14  ω    -26.00  28.00   0.50    0.22    --  -46.62  19.00-120.00  108
 15  ω    -70.00 -34.00   0.50    0.22    --  -46.62  77.00 150.00   72
 16  ω     -9.00  19.00   0.50    0.22    --  -46.62  19.00 -90.00   56
 17  ω    -33.00  26.00   0.50    0.22    --  -46.62  77.00 150.00  118
 18  ω    -14.00  15.00   0.50    0.22    --   46.62 -19.00 -30.00   58
 19  ω    -61.00 -36.00   0.50    0.87    -- -105.00  61.00 120.00   50
 20  ω    -71.00 -33.00   0.50    0.87    -- -105.00  61.00  90.00   76
 21  ω    -66.00 -32.00   0.50    0.87    -- -105.00  61.00   0.00   68
 22  ω    -70.00 -34.00   0.50    0.87    -- -105.00  61.00 -60.00   72
 23  ω   -108.00 -75.00   0.50    0.87    -- -105.00 110.00-168.76   66
 24  ω    -71.00 -62.50   0.50    0.87    -- -105.00  61.00 -30.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087004000
_diffrn_orient_matrix_UB_12      -0.0170280000
_diffrn_orient_matrix_UB_13      -0.0961786000
_diffrn_orient_matrix_UB_21      0.1012454000
_diffrn_orient_matrix_UB_22      0.0523037000
_diffrn_orient_matrix_UB_23      -0.0131827000
_diffrn_orient_matrix_UB_31      0.0539651000
_diffrn_orient_matrix_UB_32      -0.1008097000
_diffrn_orient_matrix_UB_33      0.0092779000
_diffrn_oxdiff_digest_hkl        
;
01f632fce903db16f5607d7ebfa13ffd3d15fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2489
_reflns_number_total             2844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.044
_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)+(0.0358P)²+6.1329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J), C00D(H00K,H00L), C00E(H00M,H00N)
2.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.49433(2) 0.88008(2) 0.75401(2) 0.03931(11) Uani 1 1 d . . . . .
Br02 Br 0.57379(4) 0.82034(3) 0.89268(3) 0.04438(13) Uani 1 1 d . . . . .
Br03 Br 0.54241(4) 0.81125(4) 0.60595(3) 0.04671(14) Uani 1 1 d . . . . .
Br04 Br 0.30296(4) 0.84751(4) 0.74963(3) 0.05041(15) Uani 1 1 d . . . . .
Br05 Br 0.51156(4) 1.07314(4) 0.74870(3) 0.05390(16) Uani 1 1 d . . . . .
O006 O 0.7534(3) 0.7180(2) 0.5349(2) 0.0533(8) Uani 1 1 d . . . . .
H006 H 0.699429 0.736161 0.554016 0.080 Uiso 1 1 calc R U . . .
N007 N 0.7681(3) 0.5183(2) 0.4785(2) 0.0418(8) Uani 1 1 d . . . . .
H007 H 0.737041 0.571291 0.444862 0.050 Uiso 1 1 calc R U . . .
N008 N 0.6785(3) 0.3456(3) 0.4000(2) 0.0451(9) Uani 1 1 d . . . . .
H00A H 0.706441 0.296540 0.429619 0.054 Uiso 1 1 calc R U . . .
H00B H 0.638169 0.318315 0.361683 0.054 Uiso 1 1 calc R U . . .
C009 C 0.6192(3) 0.4099(4) 0.4576(3) 0.0500(11) Uani 1 1 d . . . . .
H00C H 0.570110 0.369672 0.487170 0.060 Uiso 1 1 calc R U . . .
H00D H 0.583841 0.459866 0.424857 0.060 Uiso 1 1 calc R U . . .
C00A C 0.8243(3) 0.4519(3) 0.4200(3) 0.0436(10) Uani 1 1 d . . . . .
H00E H 0.858096 0.400723 0.452564 0.052 Uiso 1 1 calc R U . . .
H00F H 0.874707 0.490568 0.390590 0.052 Uiso 1 1 calc R U . . .
C00B C 0.7574(3) 0.4033(4) 0.3564(3) 0.0436(10) Uani 1 1 d . . . . .
H00G H 0.727031 0.453840 0.320793 0.052 Uiso 1 1 calc R U . . .
H00H H 0.796239 0.359231 0.320543 0.052 Uiso 1 1 calc R U . . .
C00C C 0.6868(4) 0.4610(4) 0.5216(3) 0.0505(11) Uani 1 1 d . . . . .
H00I H 0.647487 0.506041 0.556213 0.061 Uiso 1 1 calc R U . . .
H00J H 0.716223 0.411273 0.558550 0.061 Uiso 1 1 calc R U . . .
C00D C 0.8405(4) 0.5662(4) 0.5394(3) 0.0585(13) Uani 1 1 d . . . . .
H00K H 0.866321 0.515371 0.577258 0.070 Uiso 1 1 calc R U . . .
H00L H 0.896440 0.592913 0.507639 0.070 Uiso 1 1 calc R U . . .
C00E C 0.7963(5) 0.6462(4) 0.5899(3) 0.0653(16) Uani 1 1 d . . . . .
H00M H 0.745396 0.619153 0.627016 0.078 Uiso 1 1 calc R U . . .
H00N H 0.847265 0.677394 0.624589 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Br02 2.5643(5) . ?
Cd01 Br03 2.5963(5) . ?
Cd01 Br04 2.6003(6) . ?
Cd01 Br05 2.6004(6) . ?
O006 H006 0.8200 . ?
O006 C00E 1.418(6) . ?
N007 H007 0.9800 . ?
N007 C00A 1.489(6) . ?
N007 C00C 1.496(6) . ?
N007 C00D 1.509(5) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C009 1.485(6) . ?
N008 C00B 1.479(5) . ?
C009 H00C 0.9700 . ?
C009 H00D 0.9700 . ?
C009 C00C 1.520(7) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00B 1.495(6) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00D H00L 0.9700 . ?
C00D C00E 1.463(7) . ?
C00E H00M 0.9700 . ?
C00E H00N 0.9700 . ?

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
Br02 Cd01 Br03 123.79(2) . . ?
Br02 Cd01 Br04 112.283(19) . . ?
Br02 Cd01 Br05 107.565(17) . . ?
Br03 Cd01 Br04 99.244(18) . . ?
Br03 Cd01 Br05 107.630(19) . . ?
Br04 Cd01 Br05 104.70(2) . . ?
C00E O006 H006 109.5 . . ?
C00A N007 H007 108.1 . . ?
C00A N007 C00C 110.1(3) . . ?
C00A N007 C00D 109.0(4) . . ?
C00C N007 H007 108.1 . . ?
C00C N007 C00D 113.3(4) . . ?
C00D N007 H007 108.1 . . ?
H00A N008 H00B 108.0 . . ?
C009 N008 H00A 109.4 . . ?
C009 N008 H00B 109.4 . . ?
C00B N008 H00A 109.4 . . ?
C00B N008 H00B 109.4 . . ?
C00B N008 C009 111.3(3) . . ?
N008 C009 H00C 109.5 . . ?
N008 C009 H00D 109.5 . . ?
N008 C009 C00C 110.6(4) . . ?
H00C C009 H00D 108.1 . . ?
C00C C009 H00C 109.5 . . ?
C00C C009 H00D 109.5 . . ?
N007 C00A H00E 109.2 . . ?
N007 C00A H00F 109.2 . . ?
N007 C00A C00B 112.1(3) . . ?
H00E C00A H00F 107.9 . . ?
C00B C00A H00E 109.2 . . ?
C00B C00A H00F 109.2 . . ?
N008 C00B C00A 110.0(3) . . ?
N008 C00B H00G 109.7 . . ?
N008 C00B H00H 109.7 . . ?
C00A C00B H00G 109.7 . . ?
C00A C00B H00H 109.7 . . ?
H00G C00B H00H 108.2 . . ?
N007 C00C C009 111.2(4) . . ?
N007 C00C H00I 109.4 . . ?
N007 C00C H00J 109.4 . . ?
C009 C00C H00I 109.4 . . ?
C009 C00C H00J 109.4 . . ?
H00I C00C H00J 108.0 . . ?
N007 C00D H00K 108.9 . . ?
N007 C00D H00L 108.9 . . ?
H00K C00D H00L 107.7 . . ?
C00E C00D N007 113.5(4) . . ?
C00E C00D H00K 108.9 . . ?
C00E C00D H00L 108.9 . . ?
O006 C00E C00D 109.1(4) . . ?
O006 C00E H00M 109.9 . . ?
O006 C00E H00N 109.9 . . ?
C00D C00E H00M 109.9 . . ?
C00D C00E H00N 109.9 . . ?
H00M C00E H00N 108.3 . . ?

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
N007 C00A C00B N008 -57.7(5) . . . . ?
N007 C00D C00E O006 -55.2(6) . . . . ?
N008 C009 C00C N007 55.3(5) . . . . ?
C009 N008 C00B C00A 57.6(5) . . . . ?
C00A N007 C00C C009 -54.7(5) . . . . ?
C00A N007 C00D C00E 169.7(4) . . . . ?
C00B N008 C009 C00C -56.7(5) . . . . ?
C00C N007 C00A C00B 56.3(5) . . . . ?
C00C N007 C00D C00E -67.4(5) . . . . ?
C00D N007 C00A C00B -178.8(4) . . . . ?
C00D N007 C00C C009 -177.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.729
