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

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

data_150k_new
_audit_block_doi                 10.5517/ccdc.csd.cc2qdc5p
_database_code_depnum_ccdc_archive 'CCDC 2514322'
loop_
_audit_author_name
_audit_author_address
'chang wu'
;fuzhou university
China
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, C10 H18 N4, H2 O'
_chemical_formula_sum            'C10 H20 Br4 Cd N4 O'
_chemical_formula_weight         644.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd O Br'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2556(2)
_cell_length_b                   25.4712(7)
_cell_length_c                   9.0244(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.447(2)
_cell_angle_gamma                90
_cell_volume                     1895.92(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.5550
_cell_measurement_theta_min      3.4620
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.038
_exptl_absorpt_coefficient_mu    19.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0316
-2 -1 2 0.2092
-3 13 3 0.1239
0 12 -4 0.0208
0 15 3 0.0213
4 11 -2 0.1465
4 7 -4 0.1311
0 17 0 0.0119
4 -4 -4 0.1441
0 -12 4 0.0255
0 -16 -1 0.0089
-5 1 -1 0.2642

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -0.9991 -2.0004 -0.0369 -0.1373 -0.3164
-2.0021 -0.9935 2.0000 -0.0511 -0.2240 0.4433
-2.5483 12.8311 2.5502 -0.7743 0.1861 0.6048
-0.1311 12.3374 -3.8832 -0.8026 0.1910 -0.5651
-0.2038 14.5917 2.7607 -0.6332 0.6011 0.4876
3.8460 10.7197 -1.6609 -0.2502 0.8381 -0.4847
3.6395 7.1352 -3.6431 -0.1757 0.5849 -0.7919
-0.1053 16.5110 -0.2785 -0.8531 0.5217 0.0101
3.8655 -4.2424 -3.9487 0.4049 0.2221 -0.8870
-0.0123 -11.8465 4.0793 0.7730 -0.1855 0.6067
0.1770 -16.0453 -1.4159 0.7625 -0.5837 -0.2791
-5.2300 1.2448 -0.9389 -0.5955 -0.7774 0.2027

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17472
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.720
_diffrn_reflns_theta_min         3.470
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 128.00   0.50    0.05    --  106.22  15.00-180.00   50
  2  ω    113.00 160.00   0.50    0.05    --   95.10  77.00 -90.00   94
  3  ω     91.00 168.00   0.50    0.05    --  106.22 129.00   2.00  154
  4  ω     91.00 168.00   0.50    0.05    --   95.10 129.00   2.00  154
  5  ω    108.00 175.00   0.50    0.05    --  106.22  30.00   0.00  134
  6  ω     22.00  53.00   0.50    0.05    --   95.10 -61.00  60.00   62
  7  ω     22.00  48.00   0.50    0.05    --   95.10 -61.00 150.00   52
  8  ω     26.00  92.00   0.50    0.05    --   95.10 -95.00 -60.00  132
  9  ω     64.00  92.00   0.50    0.05    --  106.22 -95.00  30.00   56
 10  ω     40.00  92.00   0.50    0.05    --   95.10 -95.00   0.00  104
 11  ω     36.00  91.00   0.50    0.05    --  106.22 -95.00 120.00  110
 12  ω     33.00 102.00   0.50    0.05    --  106.22-129.00 -70.00  138
 13  ω     22.00 102.00   0.50    0.05    --   95.10-129.00 -70.00  160
 14  ω     19.00  97.00   0.50    0.05    --   47.15-129.00 -70.00  156
 15  ω    -47.00 -21.00   0.50    0.05    --  -34.00 -64.00 -54.17   52
 16  ω    -52.00 -26.00   0.50    0.05    --  -38.00 -62.00 -72.50   52
 17  ω    -52.00 -26.00   0.50    0.05    --  -38.00 -61.00-126.70   52
 18  ω   -161.00 -85.00   0.50    0.05    --  -87.38-129.00 -70.00  152
 19  ω   -155.00-107.00   0.50    0.05    --  -87.38 -77.00 -60.00   96
 20  ω   -142.00 -62.00   0.50    0.05    --  -66.00 -46.00 -66.94  160
 21  ω    -48.00 -14.00   0.50    0.05    --  -87.38  61.00-180.00   68
 22  ω   -100.00 -13.00   0.50    0.05    --  -49.90 129.00   2.00  174
 23  ω   -101.00 -14.00   0.50    0.05    --  -87.38 129.00   2.00  174
 24  ω   -146.00 -80.00   0.50    0.05    --  -87.38 -15.00 150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0940541000
_diffrn_orient_matrix_UB_12      -0.0503319000
_diffrn_orient_matrix_UB_13      0.0436035000
_diffrn_orient_matrix_UB_21      0.1472532000
_diffrn_orient_matrix_UB_22      0.0334126000
_diffrn_orient_matrix_UB_23      0.0519987000
_diffrn_orient_matrix_UB_31      -0.0662192000
_diffrn_orient_matrix_UB_32      0.0028327000
_diffrn_orient_matrix_UB_33      0.1567542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3460
_reflns_number_total             3765
_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 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.290
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.064
_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)+(0.1428P)²+2.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O00A(H00R,H00S)
2.b Ternary CH refined with riding coordinates:
 N006(H006)
2.c Secondary CH2 refined with riding coordinates:
 C00C(H00D,H00E), C00G(H00H,H00I), C00H(H00J,H00K), C00I(H00L,H00M)
2.d Aromatic/amide H refined with riding coordinates:
 C00E(H00F), C00F(H00G), C00K(H00Q)
2.e Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C), C00J(H00N,H00O,H00P)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61835(6) 0.37425(2) 0.35303(5) 0.0244(2) Uani 1 1 d . . . . .
Br02 Br 0.66617(8) 0.29276(3) 0.18389(7) 0.0237(2) Uani 1 1 d . . . . .
Br03 Br 0.40518(9) 0.34133(3) 0.53641(8) 0.0282(2) Uani 1 1 d . . . . .
Br04 Br 0.88265(9) 0.39689(3) 0.49586(8) 0.0301(2) Uani 1 1 d . . . . .
Br05 Br 0.49806(10) 0.44555(3) 0.17714(9) 0.0355(2) Uani 1 1 d . . . . .
N006 N 0.2728(7) 0.2620(2) 1.2075(6) 0.0216(11) Uani 1 1 d . . . . .
H006 H 0.366657 0.284455 1.241355 0.026 Uiso 1 1 calc R U . . .
N007 N 0.1038(7) 0.3387(2) 1.0256(6) 0.0209(11) Uani 1 1 d . . . . .
N008 N 0.0952(7) 0.4558(2) 0.7830(6) 0.0250(11) Uani 1 1 d . . . . .
N009 N -0.0966(8) 0.5202(2) 0.7284(7) 0.0305(13) Uani 1 1 d . . . . .
H00A H -0.147405 0.510959 0.640792 0.037 Uiso 1 1 calc R U . . .
H00B H -0.007291 0.539729 0.710468 0.037 Uiso 1 1 calc R U . . .
H00C H -0.165503 0.539306 0.783055 0.037 Uiso 1 1 calc R U . . .
O00A O 0.3282(8) 0.4704(2) 0.5758(7) 0.0433(14) Uani 1 1 d G . . . .
H00R H 0.251421 0.473811 0.638252 0.065 Uiso 1 1 d G U . . .
H00S H 0.345661 0.436719 0.572203 0.065 Uiso 1 1 d G U . . .
C00B C 0.0581(8) 0.3863(2) 0.9527(7) 0.0208(12) Uani 1 1 d . . . . .
C00C C 0.1196(8) 0.2883(3) 1.2551(7) 0.0241(13) Uani 1 1 d . . . . .
H00D H 0.024310 0.267030 1.222642 0.029 Uiso 1 1 calc R U . . .
H00E H 0.121532 0.291078 1.364576 0.029 Uiso 1 1 calc R U . . .
C00D C -0.0518(8) 0.4768(3) 0.8035(7) 0.0243(13) Uani 1 1 d . . . . .
C00E C -0.0999(8) 0.4072(3) 0.9763(7) 0.0254(13) Uani 1 1 d . . . . .
H00F H -0.169206 0.389976 1.042290 0.031 Uiso 1 1 calc R U . . .
C00F C 0.1524(9) 0.4116(3) 0.8557(6) 0.0241(13) Uani 1 1 d . . . . .
H00G H 0.257957 0.398846 0.838042 0.029 Uiso 1 1 calc R U . . .
C00G C 0.1064(8) 0.3416(3) 1.1885(7) 0.0228(13) Uani 1 1 d . . . . .
H00H H 0.005880 0.358691 1.220094 0.027 Uiso 1 1 calc R U . . .
H00I H 0.199617 0.363237 1.224452 0.027 Uiso 1 1 calc R U . . .
C00H C 0.2704(8) 0.2595(2) 1.0416(7) 0.0227(12) Uani 1 1 d . . . . .
H00J H 0.178479 0.237429 1.004806 0.027 Uiso 1 1 calc R U . . .
H00K H 0.372057 0.243261 1.009334 0.027 Uiso 1 1 calc R U . . .
C00I C 0.2535(9) 0.3144(3) 0.9774(7) 0.0253(13) Uani 1 1 d . . . . .
H00L H 0.347778 0.335951 1.010852 0.030 Uiso 1 1 calc R U . . .
H00M H 0.251232 0.312549 0.867703 0.030 Uiso 1 1 calc R U . . .
C00J C 0.2961(9) 0.2089(3) 1.2760(7) 0.0267(14) Uani 1 1 d . . . . .
H00N H 0.293436 0.211846 1.384108 0.040 Uiso 1 1 calc R U . . .
H00O H 0.400983 0.194561 1.249005 0.040 Uiso 1 1 calc R U . . .
H00P H 0.209023 0.185442 1.239597 0.040 Uiso 1 1 calc R U . . .
C00K C -0.1514(8) 0.4518(3) 0.9041(7) 0.0250(13) Uani 1 1 d . . . . .
H00Q H -0.255126 0.465959 0.922287 0.030 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 2.6164(8) . ?
Cd01 Br03 2.6053(8) . ?
Cd01 Br04 2.5524(9) . ?
Cd01 Br05 2.5824(8) . ?
N006 H006 1.0000 . ?
N006 C00C 1.510(8) . ?
N006 C00H 1.498(8) . ?
N006 C00J 1.497(8) . ?
N007 C00B 1.422(8) . ?
N007 C00G 1.472(8) . ?
N007 C00I 1.465(9) . ?
N008 C00D 1.346(9) . ?
N008 C00F 1.375(9) . ?
N009 H00A 0.9100 . ?
N009 H00B 0.9100 . ?
N009 H00C 0.9100 . ?
N009 C00D 1.340(8) . ?
O00A H00R 0.8700 . ?
O00A H00S 0.8700 . ?
C00B C00E 1.433(9) . ?
C00B C00F 1.360(9) . ?
C00C H00D 0.9900 . ?
C00C H00E 0.9900 . ?
C00C C00G 1.485(9) . ?
C00D C00K 1.403(10) . ?
C00E H00F 0.9500 . ?
C00E C00K 1.369(9) . ?
C00F H00G 0.9500 . ?
C00G H00H 0.9900 . ?
C00G H00I 0.9900 . ?
C00H H00J 0.9900 . ?
C00H H00K 0.9900 . ?
C00H C00I 1.518(9) . ?
C00I H00L 0.9900 . ?
C00I H00M 0.9900 . ?
C00J H00N 0.9800 . ?
C00J H00O 0.9800 . ?
C00J H00P 0.9800 . ?
C00K H00Q 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
Br03 Cd01 Br02 103.77(3) . . ?
Br04 Cd01 Br02 109.07(3) . . ?
Br04 Cd01 Br03 109.76(3) . . ?
Br04 Cd01 Br05 116.72(3) . . ?
Br05 Cd01 Br02 105.24(3) . . ?
Br05 Cd01 Br03 111.37(3) . . ?
C00C N006 H006 107.9 . . ?
C00H N006 H006 107.9 . . ?
C00H N006 C00C 109.1(5) . . ?
C00J N006 H006 107.9 . . ?
C00J N006 C00C 112.3(5) . . ?
C00J N006 C00H 111.7(5) . . ?
C00B N007 C00G 114.3(5) . . ?
C00B N007 C00I 115.7(5) . . ?
C00I N007 C00G 110.0(5) . . ?
C00D N008 C00F 123.5(6) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00D N009 H00A 109.5 . . ?
C00D N009 H00B 109.5 . . ?
C00D N009 H00C 109.5 . . ?
H00R O00A H00S 104.5 . . ?
N007 C00B C00E 118.2(6) . . ?
C00F C00B N007 123.7(6) . . ?
C00F C00B C00E 118.0(6) . . ?
N006 C00C H00D 109.7 . . ?
N006 C00C H00E 109.7 . . ?
H00D C00C H00E 108.2 . . ?
C00G C00C N006 109.8(5) . . ?
C00G C00C H00D 109.7 . . ?
C00G C00C H00E 109.7 . . ?
N008 C00D C00K 117.7(6) . . ?
N009 C00D N008 119.3(6) . . ?
N009 C00D C00K 123.0(6) . . ?
C00B C00E H00F 119.9 . . ?
C00K C00E C00B 120.2(6) . . ?
C00K C00E H00F 119.9 . . ?
N008 C00F H00G 120.0 . . ?
C00B C00F N008 120.1(6) . . ?
C00B C00F H00G 120.0 . . ?
N007 C00G C00C 110.9(5) . . ?
N007 C00G H00H 109.5 . . ?
N007 C00G H00I 109.5 . . ?
C00C C00G H00H 109.5 . . ?
C00C C00G H00I 109.5 . . ?
H00H C00G H00I 108.1 . . ?
N006 C00H H00J 109.7 . . ?
N006 C00H H00K 109.7 . . ?
N006 C00H C00I 109.8(5) . . ?
H00J C00H H00K 108.2 . . ?
C00I C00H H00J 109.7 . . ?
C00I C00H H00K 109.7 . . ?
N007 C00I C00H 110.0(5) . . ?
N007 C00I H00L 109.7 . . ?
N007 C00I H00M 109.7 . . ?
C00H C00I H00L 109.7 . . ?
C00H C00I H00M 109.7 . . ?
H00L C00I H00M 108.2 . . ?
N006 C00J H00N 109.5 . . ?
N006 C00J H00O 109.5 . . ?
N006 C00J H00P 109.5 . . ?
H00N C00J H00O 109.5 . . ?
H00N C00J H00P 109.5 . . ?
H00O C00J H00P 109.5 . . ?
C00D C00K H00Q 119.8 . . ?
C00E C00K C00D 120.4(6) . . ?
C00E C00K H00Q 119.8 . . ?

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
N006 C00C C00G N007 59.2(7) . . . . ?
N006 C00H C00I N007 -59.0(7) . . . . ?
N007 C00B C00E C00K -177.6(6) . . . . ?
N007 C00B C00F N008 176.1(5) . . . . ?
N008 C00D C00K C00E -1.0(10) . . . . ?
N009 C00D C00K C00E 179.2(6) . . . . ?
C00B N007 C00G C00C 167.6(6) . . . . ?
C00B N007 C00I C00H -169.2(5) . . . . ?
C00B C00E C00K C00D 1.7(10) . . . . ?
C00C N006 C00H C00I 57.6(7) . . . . ?
C00D N008 C00F C00B 1.0(10) . . . . ?
C00E C00B C00F N008 -0.3(9) . . . . ?
C00F N008 C00D N009 179.5(6) . . . . ?
C00F N008 C00D C00K -0.3(9) . . . . ?
C00F C00B C00E C00K -1.0(10) . . . . ?
C00G N007 C00B C00E -61.1(8) . . . . ?
C00G N007 C00B C00F 122.5(7) . . . . ?
C00G N007 C00I C00H 59.4(7) . . . . ?
C00H N006 C00C C00G -57.8(7) . . . . ?
C00I N007 C00B C00E 169.5(6) . . . . ?
C00I N007 C00B C00F -6.8(9) . . . . ?
C00I N007 C00G C00C -60.2(7) . . . . ?
C00J N006 C00C C00G 177.8(5) . . . . ?
C00J N006 C00H C00I -177.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.249
_oxdiff_exptl_absorpt_empirical_full_min 0.238
####################################################################### 
# 
# 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_200k_new
_audit_block_doi                 10.5517/ccdc.csd.cc2qdc4n
_database_code_depnum_ccdc_archive 'CCDC 2514321'
loop_
_audit_author_name
_audit_author_address
'chang wu'
;fuzhou university
China
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, C10 H18 N4, H2 O'
_chemical_formula_sum            'C10 H20 Br4 Cd N4 O'
_chemical_formula_weight         644.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd O Br'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.27810(10)
_cell_length_b                   25.5437(4)
_cell_length_c                   9.04000(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.3750(10)
_cell_angle_gamma                90
_cell_volume                     1909.90(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12384
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      77.9740
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.038
_exptl_absorpt_coefficient_mu    18.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.131
_diffrn_reflns_theta_min         3.461
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -7.00   0.50    0.05    --  -49.90 121.00   7.00  174
  2  ω    -98.00 -15.00   0.50    0.05    --  -87.38 121.00   7.00  166
  3  ω    -48.00 -14.00   0.50    0.05    --  -87.38  61.00 -60.00   68
  4  ω    -47.00 -21.00   0.50    0.05    --  -34.00 -65.00 145.38   52
  5  ω    -52.00 -26.00   0.50    0.05    --  -38.00 -62.00  30.38   52
  6  ω    -52.00 -26.00   0.50    0.05    --  -38.00 -61.00 -75.16   52
  7  ω     13.00  92.00   0.50    0.05    --   47.40-121.00 -75.00  158
  8  ω     23.00  99.00   0.50    0.05    --   95.10-121.00 -75.00  152
  9  ω     34.00  99.00   0.50    0.05    --  106.22-121.00 -75.00  130
 10  ω     25.00  92.00   0.50    0.05    --   95.10 -95.00 -60.00  134
 11  ω     36.00  92.00   0.50    0.05    --  106.22 -95.00   0.00  112
 12  ω     38.00  77.00   0.50    0.05    --  106.22 -77.00 -60.00   78
 13  ω     22.00  55.00   0.50    0.05    --   95.10 -61.00   0.00   66
 14  ω     38.00  77.00   0.50    0.05    --  106.22 -77.00  30.00   78
 15  ω     22.00  55.00   0.50    0.05    --   95.10 -61.00 120.00   66
 16  ω     22.00  55.00   0.50    0.05    --   95.10 -61.00  60.00   66
 17  ω    100.00 153.00   0.50    0.05    --  106.22  15.00 -30.00  106
 18  ω    106.00 163.00   0.50    0.05    --   95.10  77.00-120.00  114
 19  ω     96.00 178.00   0.50    0.05    --  106.22 121.00   7.00  164
 20  ω    100.00 153.00   0.50    0.05    --  106.22  15.00-150.00  106
 21  ω   -145.00 -65.00   0.50    0.05    --  -70.00 -47.00 144.05  160
 22  ω   -155.00 -99.00   0.50    0.05    --  -87.38 -77.00 -30.00  112
 23  ω   -160.00 -89.00   0.50    0.05    --  -87.38-121.00 -75.00  142
 24  ω   -141.00 -59.00   0.50    0.05    --  -66.00 -52.00 -63.33  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0906548000
_diffrn_orient_matrix_UB_12      -0.0497757000
_diffrn_orient_matrix_UB_13      -0.0518690000
_diffrn_orient_matrix_UB_21      -0.1491787000
_diffrn_orient_matrix_UB_22      0.0333159000
_diffrn_orient_matrix_UB_23      -0.0455723000
_diffrn_orient_matrix_UB_31      0.0653055000
_diffrn_orient_matrix_UB_32      0.0067622000
_diffrn_orient_matrix_UB_33      -0.1559501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3618
_reflns_number_total             3863
_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 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.046
_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)+(0.1088P)²+1.4525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O00A(H00R,H00S)
2.b Ternary CH refined with riding coordinates:
 N006(H006)
2.c Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00E(H00F,H00G), C00F(H00H,H00I), C00I(H00L,H00M)
2.d Aromatic/amide H refined with riding coordinates:
 C00G(H00J), C00H(H00K), C00J(H00N)
2.e Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C), C00K(H00O,H00P,H00Q)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61548(4) 0.62588(2) 0.35172(4) 0.02968(15) Uani 1 1 d . . . . .
Br02 Br 0.66351(6) 0.70702(2) 0.18280(5) 0.02856(17) Uani 1 1 d . . . . .
Br03 Br 0.40283(7) 0.65869(2) 0.53465(6) 0.03494(18) Uani 1 1 d . . . . .
Br04 Br 0.87929(7) 0.60304(2) 0.49401(6) 0.03751(18) Uani 1 1 d . . . . .
Br05 Br 0.49658(8) 0.55465(3) 0.17656(7) 0.0451(2) Uani 1 1 d . . . . .
N006 N 0.2697(5) 0.73789(15) 1.2062(4) 0.0245(8) Uani 1 1 d . . . . .
H006 H 0.363337 0.715557 1.239968 0.029 Uiso 1 1 calc R U . . .
N007 N 0.1024(5) 0.66144(15) 1.0243(4) 0.0227(8) Uani 1 1 d . . . . .
N008 N 0.0947(5) 0.54466(16) 0.7824(5) 0.0293(9) Uani 1 1 d . . . . .
N009 N -0.0947(6) 0.47990(18) 0.7286(5) 0.0372(10) Uani 1 1 d . . . . .
H00A H -0.037216 0.477365 0.645220 0.045 Uiso 1 1 calc R U . . .
H00B H -0.202154 0.481349 0.703164 0.045 Uiso 1 1 calc R U . . .
H00C H -0.074490 0.451426 0.786938 0.045 Uiso 1 1 calc R U . . .
O00A O 0.3264(7) 0.52973(19) 0.5753(6) 0.0554(12) Uani 1 1 d G . . . .
H00R H 0.365591 0.519419 0.661202 0.083 Uiso 1 1 d G U . . .
H00S H 0.358949 0.561461 0.558234 0.083 Uiso 1 1 d G U . . .
C00B C 0.0565(6) 0.61403(18) 0.9515(5) 0.0237(9) Uani 1 1 d . . . . .
C00C C -0.0510(6) 0.52340(18) 0.8027(5) 0.0280(10) Uani 1 1 d . . . . .
C00D C 0.1053(6) 0.65848(19) 1.1864(5) 0.0271(10) Uani 1 1 d . . . . .
H00D H 0.198460 0.636941 1.221927 0.032 Uiso 1 1 calc R U . . .
H00E H 0.005242 0.641309 1.218081 0.032 Uiso 1 1 calc R U . . .
C00E C 0.1183(6) 0.7119(2) 1.2537(5) 0.0279(10) Uani 1 1 d . . . . .
H00F H 0.120352 0.709120 1.362997 0.033 Uiso 1 1 calc R U . . .
H00G H 0.023126 0.733163 1.221610 0.033 Uiso 1 1 calc R U . . .
C00F C 0.2673(6) 0.74030(19) 1.0403(5) 0.0265(9) Uani 1 1 d . . . . .
H00H H 0.368256 0.756715 1.007953 0.032 Uiso 1 1 calc R U . . .
H00I H 0.175117 0.762052 1.003596 0.032 Uiso 1 1 calc R U . . .
C00G C 0.1522(6) 0.5887(2) 0.8549(5) 0.0270(9) Uani 1 1 d . . . . .
H00J H 0.257727 0.601323 0.837977 0.032 Uiso 1 1 calc R U . . .
C00H C -0.0992(6) 0.59308(19) 0.9749(6) 0.0301(10) Uani 1 1 d . . . . .
H00K H -0.168856 0.610281 1.040261 0.036 Uiso 1 1 calc R U . . .
C00I C 0.2518(6) 0.68585(19) 0.9763(5) 0.0255(9) Uani 1 1 d . . . . .
H00L H 0.249902 0.687664 0.866834 0.031 Uiso 1 1 calc R U . . .
H00M H 0.346006 0.664447 1.009921 0.031 Uiso 1 1 calc R U . . .
C00J C -0.1498(6) 0.54831(19) 0.9040(6) 0.0289(10) Uani 1 1 d . . . . .
H00N H -0.252553 0.533920 0.923516 0.035 Uiso 1 1 calc R U . . .
C00K C 0.2925(7) 0.7909(2) 1.2745(6) 0.0336(11) Uani 1 1 d . . . . .
H00O H 0.202539 0.813704 1.242271 0.050 Uiso 1 1 calc R U . . .
H00P H 0.394453 0.806044 1.243286 0.050 Uiso 1 1 calc R U . . .
H00Q H 0.295520 0.787716 1.382583 0.050 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 2.6146(6) . ?
Cd01 Br03 2.6033(6) . ?
Cd01 Br04 2.5556(7) . ?
Cd01 Br05 2.5802(7) . ?
N006 H006 1.0000 . ?
N006 C00E 1.497(6) . ?
N006 C00F 1.500(6) . ?
N006 C00K 1.497(6) . ?
N007 C00B 1.423(6) . ?
N007 C00D 1.466(6) . ?
N007 C00I 1.466(6) . ?
N008 C00C 1.343(7) . ?
N008 C00G 1.376(6) . ?
N009 H00A 0.9100 . ?
N009 H00B 0.9100 . ?
N009 H00C 0.9100 . ?
N009 C00C 1.340(6) . ?
O00A H00R 0.8700 . ?
O00A H00S 0.8700 . ?
C00B C00G 1.366(7) . ?
C00B C00H 1.420(7) . ?
C00C C00J 1.405(7) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D C00E 1.496(7) . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00F H00H 0.9900 . ?
C00F H00I 0.9900 . ?
C00F C00I 1.510(7) . ?
C00G H00J 0.9500 . ?
C00H H00K 0.9500 . ?
C00H C00J 1.368(7) . ?
C00I H00L 0.9900 . ?
C00I H00M 0.9900 . ?
C00J H00N 0.9500 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00K H00Q 0.9800 . ?

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
Br03 Cd01 Br02 103.83(2) . . ?
Br04 Cd01 Br02 109.12(2) . . ?
Br04 Cd01 Br03 109.88(2) . . ?
Br04 Cd01 Br05 116.37(2) . . ?
Br05 Cd01 Br02 105.31(2) . . ?
Br05 Cd01 Br03 111.47(2) . . ?
C00E N006 H006 107.9 . . ?
C00E N006 C00F 109.2(3) . . ?
C00E N006 C00K 112.0(4) . . ?
C00F N006 H006 107.9 . . ?
C00K N006 H006 107.9 . . ?
C00K N006 C00F 111.8(4) . . ?
C00B N007 C00D 114.3(4) . . ?
C00B N007 C00I 115.9(4) . . ?
C00D N007 C00I 109.8(4) . . ?
C00C N008 C00G 124.1(4) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00C N009 H00A 109.5 . . ?
C00C N009 H00B 109.5 . . ?
C00C N009 H00C 109.5 . . ?
H00R O00A H00S 109.5 . . ?
C00G C00B N007 123.3(4) . . ?
C00G C00B C00H 118.1(4) . . ?
C00H C00B N007 118.6(4) . . ?
N008 C00C C00J 117.2(4) . . ?
N009 C00C N008 119.5(5) . . ?
N009 C00C C00J 123.3(5) . . ?
N007 C00D H00D 109.5 . . ?
N007 C00D H00E 109.5 . . ?
N007 C00D C00E 110.9(4) . . ?
H00D C00D H00E 108.0 . . ?
C00E C00D H00D 109.5 . . ?
C00E C00D H00E 109.5 . . ?
N006 C00E H00F 109.8 . . ?
N006 C00E H00G 109.8 . . ?
C00D C00E N006 109.5(4) . . ?
C00D C00E H00F 109.8 . . ?
C00D C00E H00G 109.8 . . ?
H00F C00E H00G 108.2 . . ?
N006 C00F H00H 109.7 . . ?
N006 C00F H00I 109.7 . . ?
N006 C00F C00I 110.0(4) . . ?
H00H C00F H00I 108.2 . . ?
C00I C00F H00H 109.7 . . ?
C00I C00F H00I 109.7 . . ?
N008 C00G H00J 120.2 . . ?
C00B C00G N008 119.6(4) . . ?
C00B C00G H00J 120.2 . . ?
C00B C00H H00K 119.8 . . ?
C00J C00H C00B 120.5(5) . . ?
C00J C00H H00K 119.8 . . ?
N007 C00I C00F 109.7(4) . . ?
N007 C00I H00L 109.7 . . ?
N007 C00I H00M 109.7 . . ?
C00F C00I H00L 109.7 . . ?
C00F C00I H00M 109.7 . . ?
H00L C00I H00M 108.2 . . ?
C00C C00J H00N 119.7 . . ?
C00H C00J C00C 120.6(5) . . ?
C00H C00J H00N 119.7 . . ?
N006 C00K H00O 109.5 . . ?
N006 C00K H00P 109.5 . . ?
N006 C00K H00Q 109.5 . . ?
H00O C00K H00P 109.5 . . ?
H00O C00K H00Q 109.5 . . ?
H00P C00K H00Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N006 C00F C00I N007 59.2(5) . . . . ?
N007 C00B C00G N008 -176.1(4) . . . . ?
N007 C00B C00H C00J 178.3(4) . . . . ?
N007 C00D C00E N006 -59.2(5) . . . . ?
N008 C00C C00J C00H 1.7(7) . . . . ?
N009 C00C C00J C00H -179.1(5) . . . . ?
C00B N007 C00D C00E -167.4(4) . . . . ?
C00B N007 C00I C00F 168.9(4) . . . . ?
C00B C00H C00J C00C -2.4(8) . . . . ?
C00C N008 C00G C00B -1.8(7) . . . . ?
C00D N007 C00B C00G -121.9(5) . . . . ?
C00D N007 C00B C00H 61.0(6) . . . . ?
C00D N007 C00I C00F -59.6(5) . . . . ?
C00E N006 C00F C00I -58.0(5) . . . . ?
C00F N006 C00E C00D 57.6(5) . . . . ?
C00G N008 C00C N009 -178.8(5) . . . . ?
C00G N008 C00C C00J 0.4(7) . . . . ?
C00G C00B C00H C00J 1.0(7) . . . . ?
C00H C00B C00G N008 1.0(7) . . . . ?
C00I N007 C00B C00G 7.4(6) . . . . ?
C00I N007 C00B C00H -169.7(4) . . . . ?
C00I N007 C00D C00E 60.3(5) . . . . ?
C00K N006 C00E C00D -178.0(4) . . . . ?
C00K N006 C00F C00I 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 2.910
_oxdiff_exptl_absorpt_empirical_full_min 0.336
####################################################################### 
# 
# 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_100k_new
_audit_block_doi                 10.5517/ccdc.csd.cc2qdc3m
_database_code_depnum_ccdc_archive 'CCDC 2514320'
loop_
_audit_author_name
_audit_author_address
'chang wu'
;fuzhou university
China
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, C10 H18 N4, H2 O'
_chemical_formula_sum            'C10 H20 Br4 Cd N4 O'
_chemical_formula_weight         644.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cd O Br'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2377(2)
_cell_length_b                   25.4216(8)
_cell_length_c                   9.0131(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.488(2)
_cell_angle_gamma                90
_cell_volume                     1885.70(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10152
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3760
_cell_measurement_theta_min      4.9290
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.038
_exptl_absorpt_coefficient_mu    19.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -12 3 0.0988
0 12 4 0.0323
2 13 -2 0.1245
5 -4 -2 0.2406
-4 2 4 0.1517
0 -4 -6 0.0392
0 14 3 0.0316
0 15 -2 0.0305
0 -15 -2 0.0151
0 -10 5 0.0218
0 11 -4 0.0319
0 -15 2 0.0046
0 16 -2 0.0223
-5 -3 0 0.2093

_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6021 -11.9062 3.0011 0.7228 -0.1748 -0.6685
0.1264 12.3594 3.8605 -0.7978 0.1892 -0.5724
2.4902 13.3573 -2.2044 -0.8189 0.1974 0.5390
4.8451 -3.8051 -2.3071 -0.1703 -0.7176 0.6753
-4.0109 2.1324 3.9833 0.1058 0.4497 -0.8869
0.0866 -3.6349 -5.7052 0.4138 0.1693 0.8945
0.1996 14.4475 2.7994 -0.8660 0.3047 -0.3965
-0.0114 15.1194 -2.3372 -0.6654 0.6316 0.3979
0.0304 -15.4465 -2.0478 0.8633 -0.4120 0.2916
-0.1493 -9.6690 4.7418 0.3047 -0.5537 -0.7750
0.1056 11.3163 -4.2580 -0.4040 0.5894 0.6995
0.0887 -15.3424 2.1409 0.6775 -0.6400 -0.3624
0.2633 15.7987 -1.6677 -0.7537 0.5782 0.3123
-5.2612 -2.8527 -0.0372 0.6441 0.6810 -0.3484

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16960
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.604
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 134.00   0.50    0.05    --   95.10  30.00-180.00   84
  2  ω    143.00 172.00   0.50    0.05    --   95.10  30.00-180.00   58
  3  ω    107.00 161.00   0.50    0.05    --   95.10  77.00 -90.00  108
  4  ω      0.00  26.00   0.50    0.05    --   18.00  76.00 168.39   52
  5  ω    -11.00  14.00   0.50    0.05    --   14.00  88.00  -7.54   50
  6  ω    106.00 132.00   0.50    0.05    --   95.10 131.00   1.00   52
  7  ω     99.00 124.00   0.50    0.05    --  106.22 139.00 176.00   50
  8  ω     37.00  92.00   0.50    0.05    --   95.10 -95.00  30.00  110
  9  ω     35.00  74.00   0.50    0.05    --  106.22-139.00 116.00   78
 10  ω     39.00  91.00   0.50    0.05    --  106.22 -95.00 120.00  104
 11  ω     38.00  63.00   0.50    0.05    --   95.10-131.00 -69.00   50
 12  ω     59.00  85.00   0.50    0.05    --  106.22-131.00 -69.00   52
 13  ω     27.00  92.00   0.50    0.05    --   95.10 -95.00 -60.00  130
 14  ω     24.00  54.00   0.50    0.05    --   95.10 -61.00-150.00   60
 15  ω     20.00  99.00   0.50    0.05    --   46.90-131.00 -69.00  158
 16  ω     26.00 103.00   0.50    0.05    --   46.90-139.00 116.00  154
 17  ω   -120.00 -54.00   0.50    0.05    --  -58.00 -46.00 113.78  132
 18  ω   -161.00 -99.00   0.50    0.05    --  -87.38-131.00 -69.00  124
 19  ω   -159.00 -80.00   0.50    0.05    --  -87.38 -61.00 120.00  158
 20  ω    -41.00 -15.00   0.50    0.05    --  -87.38  61.00  30.00   52
 21  ω    -48.00 -22.00   0.50    0.05    --  -87.38  61.00 -30.00   52
 22  ω    -18.00  25.00   0.50    0.05    --  -49.90  38.00 -90.00   86
 23  ω   -101.00 -14.00   0.50    0.05    --  -49.90 131.00   1.00  174
 24  ω    -93.00 -45.00   0.50    0.05    --  -95.50  91.00 -73.39   96
 25  ω   -102.00 -14.00   0.50    0.05    --  -87.38 131.00   1.00  176
 26  ω   -106.00 -19.00   0.50    0.05    --  -49.90 139.00 176.00  174
 27  ω   -108.00 -19.00   0.50    0.05    --  -87.38 139.00 176.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0947276000
_diffrn_orient_matrix_UB_12      -0.0505375000
_diffrn_orient_matrix_UB_13      -0.0417697000
_diffrn_orient_matrix_UB_21      -0.1471945000
_diffrn_orient_matrix_UB_22      0.0334367000
_diffrn_orient_matrix_UB_23      -0.0532140000
_diffrn_orient_matrix_UB_31      0.0661981000
_diffrn_orient_matrix_UB_32      0.0020827000
_diffrn_orient_matrix_UB_33      -0.1571074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3340
_reflns_number_total             3639
_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 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.799
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.404
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.058
_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)+(0.1553P)²+0.3670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O008(H00R,H00S)
2.b Ternary CH refined with riding coordinates:
 N007(H007)
2.c Secondary CH2 refined with riding coordinates:
 C00B(H00D,H00E), C00F(H00G,H00H), C00G(H00I,H00J), C00J(H00O,H00P)
2.d Aromatic/amide H refined with riding coordinates:
 C00C(H00F), C00I(H00N), C00K(H00Q)
2.e Idealised Me refined as rotating group:
 N00A(H00A,H00B,H00C), C00H(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   mixed
_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 0.38008(6) 0.62568(2) 0.64579(5) 0.0175(2) Uani 1 1 d . . . . .
Br02 Br 0.33208(8) 0.70741(3) 0.81514(7) 0.0169(2) Uani 1 1 d . . . . .
Br03 Br 0.59359(8) 0.65874(3) 0.46216(7) 0.0200(2) Uani 1 1 d . . . . .
Br04 Br 0.11510(9) 0.60312(3) 0.50251(7) 0.0211(2) Uani 1 1 d . . . . .
Br05 Br 0.50133(10) 0.55433(3) 0.82246(8) 0.0253(3) Uani 1 1 d . . . . .
N006 N 0.8944(7) 0.6613(2) -0.0273(6) 0.0148(11) Uani 1 1 d . . . . .
N007 N 0.7239(6) 0.7381(2) -0.2090(6) 0.0138(11) Uani 1 1 d . . . . .
H007 H 0.629354 0.715939 -0.243296 0.017 Uiso 1 1 calc R U . . .
O008 O 0.6718(7) 0.5298(2) 0.4255(6) 0.0310(12) Uani 1 1 d G . . . .
H00R H 0.577741 0.526771 0.378580 0.046 Uiso 1 1 d G U . . .
H00S H 0.741860 0.527841 0.356204 0.046 Uiso 1 1 d G U . . .
N009 N 0.9048(7) 0.5439(2) 0.2156(6) 0.0192(12) Uani 1 1 d . . . . .
N00A N 1.0974(8) 0.4794(2) 0.2711(6) 0.0233(13) Uani 1 1 d . . . . .
H00A H 1.064816 0.450444 0.218275 0.028 Uiso 1 1 calc R U . . .
H00B H 1.051113 0.479053 0.360964 0.028 Uiso 1 1 calc R U . . .
H00C H 1.207470 0.479079 0.284707 0.028 Uiso 1 1 calc R U . . .
C00B C 0.8770(8) 0.7121(3) -0.2572(7) 0.0166(13) Uani 1 1 d . . . . .
H00D H 0.874355 0.709407 -0.366828 0.020 Uiso 1 1 calc R U . . .
H00E H 0.972297 0.733613 -0.225120 0.020 Uiso 1 1 calc R U . . .
C00C C 1.0983(8) 0.5928(3) 0.0228(7) 0.0177(13) Uani 1 1 d . . . . .
H00F H 1.167571 0.610058 -0.043310 0.021 Uiso 1 1 calc R U . . .
C00D C 0.9416(8) 0.6137(3) 0.0449(7) 0.0143(12) Uani 1 1 d . . . . .
C00E C 1.0510(8) 0.5231(3) 0.1960(7) 0.0160(13) Uani 1 1 d . . . . .
C00F C 0.7445(8) 0.6858(3) 0.0215(7) 0.0184(14) Uani 1 1 d . . . . .
H00G H 0.746829 0.687324 0.131317 0.022 Uiso 1 1 calc R U . . .
H00H H 0.649718 0.664361 -0.012466 0.022 Uiso 1 1 calc R U . . .
C00G C 0.8921(8) 0.6581(3) -0.1901(7) 0.0166(13) Uani 1 1 d . . . . .
H00I H 0.799365 0.636122 -0.226145 0.020 Uiso 1 1 calc R U . . .
H00J H 0.993444 0.641342 -0.221555 0.020 Uiso 1 1 calc R U . . .
C00H C 0.7032(9) 0.7918(3) -0.2765(7) 0.0200(14) Uani 1 1 d . . . . .
H00K H 0.797151 0.813742 -0.247374 0.030 Uiso 1 1 calc R U . . .
H00L H 0.604071 0.808072 -0.241329 0.030 Uiso 1 1 calc R U . . .
H00M H 0.694868 0.788745 -0.384972 0.030 Uiso 1 1 calc R U . . .
C00I C 0.8470(9) 0.5883(3) 0.1432(7) 0.0177(13) Uani 1 1 d . . . . .
H00N H 0.741568 0.601224 0.161509 0.021 Uiso 1 1 calc R U . . .
C00J C 0.7275(9) 0.7406(3) -0.0409(7) 0.0179(13) Uani 1 1 d . . . . .
H00O H 0.820004 0.762567 -0.004159 0.021 Uiso 1 1 calc R U . . .
H00P H 0.625919 0.756832 -0.007792 0.021 Uiso 1 1 calc R U . . .
C00K C 1.1515(8) 0.5484(3) 0.0945(7) 0.0186(13) Uani 1 1 d . . . . .
H00Q H 1.255824 0.534525 0.076387 0.022 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 2.6182(8) . ?
Cd01 Br03 2.6061(8) . ?
Cd01 Br04 2.5528(8) . ?
Cd01 Br05 2.5855(8) . ?
N006 C00D 1.420(8) . ?
N006 C00F 1.468(9) . ?
N006 C00G 1.469(8) . ?
N007 H007 1.0000 . ?
N007 C00B 1.504(8) . ?
N007 C00H 1.502(8) . ?
N007 C00J 1.515(8) . ?
O008 H00R 0.8700 . ?
O008 H00S 0.8700 . ?
N009 C00E 1.334(9) . ?
N009 C00I 1.378(9) . ?
N00A H00A 0.9100 . ?
N00A H00B 0.9100 . ?
N00A H00C 0.9100 . ?
N00A C00E 1.349(9) . ?
C00B H00D 0.9900 . ?
C00B H00E 0.9900 . ?
C00B C00G 1.502(9) . ?
C00C H00F 0.9500 . ?
C00C C00D 1.418(9) . ?
C00C C00K 1.363(9) . ?
C00D C00I 1.367(9) . ?
C00E C00K 1.415(10) . ?
C00F H00G 0.9900 . ?
C00F H00H 0.9900 . ?
C00F C00J 1.506(9) . ?
C00G H00I 0.9900 . ?
C00G H00J 0.9900 . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00I H00N 0.9500 . ?
C00J H00O 0.9900 . ?
C00J H00P 0.9900 . ?
C00K H00Q 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
Br03 Cd01 Br02 103.74(3) . . ?
Br04 Cd01 Br02 109.01(3) . . ?
Br04 Cd01 Br03 109.70(3) . . ?
Br04 Cd01 Br05 116.93(3) . . ?
Br05 Cd01 Br02 105.17(3) . . ?
Br05 Cd01 Br03 111.35(3) . . ?
C00D N006 C00F 116.2(5) . . ?
C00D N006 C00G 113.7(5) . . ?
C00F N006 C00G 110.4(5) . . ?
C00B N007 H007 108.3 . . ?
C00B N007 C00J 109.1(5) . . ?
C00H N007 H007 108.3 . . ?
C00H N007 C00B 111.4(5) . . ?
C00H N007 C00J 111.4(5) . . ?
C00J N007 H007 108.3 . . ?
H00R O008 H00S 104.5 . . ?
C00E N009 C00I 123.8(6) . . ?
H00A N00A H00B 109.5 . . ?
H00A N00A H00C 109.5 . . ?
H00B N00A H00C 109.5 . . ?
C00E N00A H00A 109.5 . . ?
C00E N00A H00B 109.5 . . ?
C00E N00A H00C 109.5 . . ?
N007 C00B H00D 109.7 . . ?
N007 C00B H00E 109.7 . . ?
H00D C00B H00E 108.2 . . ?
C00G C00B N007 110.0(5) . . ?
C00G C00B H00D 109.7 . . ?
C00G C00B H00E 109.7 . . ?
C00D C00C H00F 119.3 . . ?
C00K C00C H00F 119.3 . . ?
C00K C00C C00D 121.3(6) . . ?
C00C C00D N006 119.2(6) . . ?
C00I C00D N006 123.2(6) . . ?
C00I C00D C00C 117.5(6) . . ?
N009 C00E N00A 119.9(6) . . ?
N009 C00E C00K 117.6(6) . . ?
N00A C00E C00K 122.6(6) . . ?
N006 C00F H00G 109.6 . . ?
N006 C00F H00H 109.6 . . ?
N006 C00F C00J 110.3(6) . . ?
H00G C00F H00H 108.1 . . ?
C00J C00F H00G 109.6 . . ?
C00J C00F H00H 109.6 . . ?
N006 C00G C00B 110.4(5) . . ?
N006 C00G H00I 109.6 . . ?
N006 C00G H00J 109.6 . . ?
C00B C00G H00I 109.6 . . ?
C00B C00G H00J 109.6 . . ?
H00I C00G H00J 108.1 . . ?
N007 C00H H00K 109.5 . . ?
N007 C00H H00L 109.5 . . ?
N007 C00H H00M 109.5 . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
N009 C00I H00N 120.0 . . ?
C00D C00I N009 120.0(6) . . ?
C00D C00I H00N 120.0 . . ?
N007 C00J H00O 109.8 . . ?
N007 C00J H00P 109.8 . . ?
C00F C00J N007 109.4(5) . . ?
C00F C00J H00O 109.8 . . ?
C00F C00J H00P 109.8 . . ?
H00O C00J H00P 108.2 . . ?
C00C C00K C00E 119.8(6) . . ?
C00C C00K H00Q 120.1 . . ?
C00E C00K H00Q 120.1 . . ?

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
N006 C00D C00I N009 -176.2(6) . . . . ?
N006 C00F C00J N007 59.2(7) . . . . ?
N007 C00B C00G N006 -58.7(7) . . . . ?
N009 C00E C00K C00C 1.0(10) . . . . ?
N00A C00E C00K C00C -179.5(6) . . . . ?
C00B N007 C00J C00F -57.9(7) . . . . ?
C00C C00D C00I N009 -0.4(9) . . . . ?
C00D N006 C00F C00J 168.6(5) . . . . ?
C00D N006 C00G C00B -167.7(6) . . . . ?
C00D C00C C00K C00E -1.6(10) . . . . ?
C00E N009 C00I C00D -0.2(10) . . . . ?
C00F N006 C00D C00C -169.0(6) . . . . ?
C00F N006 C00D C00I 6.8(9) . . . . ?
C00F N006 C00G C00B 59.6(7) . . . . ?
C00G N006 C00D C00C 61.2(8) . . . . ?
C00G N006 C00D C00I -123.0(7) . . . . ?
C00G N006 C00F C00J -60.0(7) . . . . ?
C00H N007 C00B C00G -178.9(5) . . . . ?
C00H N007 C00J C00F 178.7(6) . . . . ?
C00I N009 C00E N00A -179.7(6) . . . . ?
C00I N009 C00E C00K -0.1(10) . . . . ?
C00J N007 C00B C00G 57.8(7) . . . . ?
C00K C00C C00D N006 177.3(6) . . . . ?
C00K C00C C00D C00I 1.2(10) . . . . ?

_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 5.075
_oxdiff_exptl_absorpt_empirical_full_min 0.246
