# 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_global
_database_code_depnum_ccdc_archive 'CCDC 2534339'
loop_
_audit_author_name
_audit_author_address
'ALPER YARDAN'
;Balikesir University, Institute of Science
T?rkiye
;
_audit_update_record             
;
2026-05-12 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD004_global              
;
PROBLEM: No 'Bragg' R factor has been given. Please supply a value
RESPONSE: The structure was solved and refined from microcrystalline powder data (PXRD) using the Rietveld method. The primary Rietveld agreement factors (Rwp, Rp, and GOF) have been explicitly provided in the CIF to validate the refinement quality. The refinement software (EXPO2014) does not automatically output the Bragg R-factor.
;
_vrf_THETM01_global              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.450
RESPONSE: The dataset was collected using a laboratory powder X-ray diffractometer on a microcrystalline sample. For this type of complex, high-angle diffraction intensity drops off rapidly due to inherent thermal motion and sample properties. The reported theta_max perfectly represents the effective limit of observable Bragg reflections above the background noise.
;
_vrf_PLAT411_global              
;
PROBLEM: Short Inter H...H Contact  H8       ..H8       .       1.21 Ang.
RESPONSE: This is a well-known limitation of the powder X-ray diffraction (PXRD) technique. Hydrogen atoms were placed in calculated geometric positions using a rigid body model. The apparent short H...H distance is an artifact of the geometric placement and the lack of high-angle data inherent to microcrystalline powder samples, rather than a true physical clash.
;
_vrf_PLAT414_global              
;
PROBLEM: Short Intra D-H..H-X       H4       ..H18      .       1.68 Ang.
RESPONSE: This is a well-known limitation of the powder X-ray diffraction (PXRD) technique. Hydrogen atoms were placed in calculated geometric positions using a rigid body model. The apparent short H...H distance is an artifact of the geometric placement and the lack of high-angle data inherent to microcrystalline powder samples, rather than a true physical clash.
;
_vrf_PLAT602_global              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit-Cell ....          ! Check
RESPONSE: The presence of solvent-accessible voids is a physical reality of this structure. It reflects the highly distorted, asymmetric, and kinetically trapped solid-state packing of the complex, which is deliberately induced by the extreme 10:1 synthetic supersaturation conditions reported in the manuscript.
;
# Added during the CSD deposition process: Tuesday 12 May 2026 07:04 AM
# end Validation Reply Form

#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Br2 Cu2 N2 O8 S'
_chemical_formula_sum            'C18 H18 Br2 Cu2 N2 O8 S'
_chemical_formula_weight         709.312

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Copper 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   17.159(4)
_cell_length_b                   10.599(3)
_cell_length_c                   10.619(3)
_cell_angle_alpha                106.10(2)
_cell_angle_beta                 90.51(2)
_cell_angle_gamma                107.93(2)
_cell_volume                     1755.8(5)
_cell_formula_units_Z            2
_exptl_crystal_colour            green
_exptl_crystal_description       'microcrystalline powder'
_diffrn_ambient_temperature      298(2)
_cell_measurement_temperature    298(2)
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_radiation_tube_anode     Cu
_cell_measurement_reflns_used    4189
_diffrn_reflns_number            4189
_diffrn_reflns_av_R_equivalents  0.000
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      29.998
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        29.998
_diffrn_measured_fraction_theta_full 1.000
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_pd_proc_ls_prof_R_factor        0.1045
_pd_proc_ls_prof_wR_factor       0.1445
_refine_ls_goodness_of_fit_all   8.22
_computing_structure_solution    EXPO2014
_computing_structure_refinement  EXPO2014

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Cu Cu1 0.8070 0.3451 0.4874 0.0380 1.0000 Uiso
Br Br1 0.6140 -0.3416 0.0550 0.0380 1.0000 Uiso
O O1 0.8348 0.2016 0.3756 0.0380 1.0000 Uiso
N N1 0.6875 0.2605 0.4459 0.0380 1.0000 Uiso
C C1 0.7850 0.0876 0.3084 0.0380 1.0000 Uiso
C C2 0.8188 -0.0118 0.2382 0.0380 1.0000 Uiso
C C3 0.7674 -0.1363 0.1638 0.0380 1.0000 Uiso
C C4 0.6814 -0.1690 0.1572 0.0380 1.0000 Uiso
C C5 0.6437 -0.0780 0.2237 0.0380 1.0000 Uiso
C C6 0.6962 0.0522 0.3006 0.0380 1.0000 Uiso
C C7 0.6546 0.1440 0.3683 0.0380 1.0000 Uiso
C C8 0.6381 0.3384 0.5117 0.0380 1.0000 Uiso
C C9 0.5933 0.2893 0.6196 0.0380 1.0000 Uiso
H H1 0.8860 0.0149 0.2443 0.0456 1.0000 Uiso
H H2 0.7948 -0.2099 0.1104 0.0456 1.0000 Uiso
H H3 0.5765 -0.1033 0.2189 0.0456 1.0000 Uiso
H H4 0.5866 0.1048 0.3522 0.0456 1.0000 Uiso
H H5 0.6774 0.4437 0.5493 0.0456 1.0000 Uiso
H H6 0.5898 0.3335 0.4397 0.0456 1.0000 Uiso
H H7 0.7369 0.0176 0.5325 0.0456 1.0000 Uiso
H H8 1.0064 0.5532 1.0448 0.0456 1.0000 Uiso
H H9 0.6106 -0.1361 0.5914 0.0456 1.0000 Uiso
C C10 0.7169 0.0459 0.6299 0.0380 1.0000 Uiso
C C11 0.6455 -0.0405 0.6600 0.0380 1.0000 Uiso
H H10 0.9660 0.6509 0.8364 0.0456 1.0000 Uiso
Cu Cu2 0.8952 0.4204 0.7613 0.0380 1.0000 Uiso
O O2 0.8270 0.2454 0.6704 0.0380 1.0000 Uiso
C C12 0.7655 0.1692 0.7148 0.0380 1.0000 Uiso
O O3 0.9853 0.5887 0.8733 0.0380 1.0000 Uiso
C C13 0.9727 0.6092 1.0080 0.0380 1.0000 Uiso
C C14 0.6242 -0.0032 0.7920 0.0380 1.0000 Uiso
N N2 0.8480 0.4195 0.9271 0.0380 1.0000 Uiso
Br Br2 0.5274 -0.1172 0.8405 0.0380 1.0000 Uiso
C C15 0.7401 0.2045 0.8441 0.0380 1.0000 Uiso
H H11 0.9986 0.7156 1.0631 0.0456 1.0000 Uiso
C C16 0.8797 0.5520 1.0241 0.0380 1.0000 Uiso
C C17 0.6676 0.1224 0.8776 0.0380 1.0000 Uiso
C C18 0.7800 0.3309 0.9408 0.0380 1.0000 Uiso
H H12 0.8685 0.5465 1.1248 0.0456 1.0000 Uiso
H H13 0.6483 0.1512 0.9757 0.0456 1.0000 Uiso
H H14 0.7521 0.3486 1.0344 0.0456 1.0000 Uiso
H H15 0.8485 0.6189 1.0014 0.0456 1.0000 Uiso
S S1 0.9033 0.6051 0.5980 0.0380 1.0000 Uiso
O O4 0.9030 0.6737 0.7401 0.0380 1.0000 Uiso
O O5 0.9591 0.6806 0.5230 0.0380 1.0000 Uiso
O O6 0.8127 0.5425 0.5358 0.0380 1.0000 Uiso
O O7 0.9195 0.4670 0.5935 0.0380 1.0000 Uiso
O O8 0.5606 0.1491 0.5933 0.0380 1.0000 Uiso
H H16 0.6391 0.3341 0.7064 0.0456 1.0000 Uiso
H H17 0.5411 0.3276 0.6426 0.0456 1.0000 Uiso
H H18 0.5788 0.1082 0.5107 0.0456 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.846045 .
Cu1 N1 1.957235 .
Cu1 O2 2.522580 .
Cu1 O6 1.981388 .
Cu1 O7 2.069536 .
Br1 C4 1.854315 .
O1 C1 1.254613 .
N1 C7 1.232885 .
N1 C8 1.418117 .
C1 C2 1.397239 .
C1 C6 1.447138 .
C2 C3 1.354517 .
C2 H1 1.096148 .
C3 C4 1.403153 .
C3 H2 1.066944 .
C4 C5 1.364542 .
C5 C6 1.406967 .
C5 H3 1.097868 .
C6 C7 1.423013 .
C7 H4 1.105664 .
C8 C9 1.507854 .
C8 H5 1.070083 .
C8 H6 1.102006 .
C9 O8 1.361843 .
C9 H16 1.099683 .
C9 H17 1.095869 .
H7 C10 1.083532 .
H8 C13 1.084608 .
H9 C11 1.060865 .
C10 C11 1.386261 .
C10 C12 1.370531 .
C11 C14 1.430103 .
H10 O3 0.986485 .
Cu2 O2 1.841933 .
Cu2 O3 2.020043 .
Cu2 N2 1.945352 .
Cu2 O7 1.991490 .
O2 C12 1.296790 .
C12 C15 1.429258 .
O3 C13 1.414794 .
C13 H11 1.063596 .
C13 C16 1.551621 .
C14 Br2 1.899726 .
C14 C17 1.363388 .
N2 C16 1.430448 .
N2 C18 1.291185 .
C15 C17 1.394561 .
C15 C18 1.406139 .
C16 H12 1.102451 .
C16 H15 1.083793 .
C17 H13 1.085812 .
C18 H14 1.100724 .
S1 O4 1.483568 .
S1 O5 1.444326 .
S1 O6 1.547366 .
S1 O7 1.560029 .
O8 H18 0.966491 .

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
O1 Cu1 N1 96.65 . .
O1 Cu1 O2 86.93 . .
O1 Cu1 O6 148.01 . .
O1 Cu1 O7 101.33 . .
Cu1 O1 C1 125.66 . .
N1 Cu1 O2 99.27 . .
N1 Cu1 O6 98.38 . .
N1 Cu1 O7 159.62 . .
Cu1 N1 C7 123.17 . .
Cu1 N1 C8 117.02 . .
O2 Cu1 O6 118.03 . .
O2 Cu1 O7 72.42 . .
Cu1 O2 Cu2 87.04 . .
Cu1 O2 C12 122.07 . .
O6 Cu1 O7 70.91 . .
Cu1 O6 S1 97.00 . .
Cu1 O7 Cu2 97.16 . .
Cu1 O7 S1 93.11 . .
Br1 C4 C3 120.19 . .
Br1 C4 C5 117.08 . .
O1 C1 C2 116.71 . .
O1 C1 C6 124.80 . .
C7 N1 C8 119.80 . .
N1 C7 C6 125.80 . .
N1 C7 H4 117.74 . .
N1 C8 C9 115.88 . .
N1 C8 H5 106.83 . .
N1 C8 H6 109.02 . .
C2 C1 C6 118.48 . .
C1 C2 C3 118.75 . .
C1 C2 H1 118.49 . .
C1 C6 C5 122.03 . .
C1 C6 C7 123.69 . .
C3 C2 H1 122.75 . .
C2 C3 C4 122.05 . .
C2 C3 H2 117.20 . .
C4 C3 H2 120.75 . .
C3 C4 C5 122.73 . .
C4 C5 C6 115.95 . .
C4 C5 H3 122.95 . .
C6 C5 H3 121.10 . .
C5 C6 C7 114.27 . .
C6 C7 H4 116.42 . .
C9 C8 H5 110.68 . .
C9 C8 H6 105.62 . .
C8 C9 O8 115.37 . .
C8 C9 H16 104.82 . .
C8 C9 H17 112.30 . .
H5 C8 H6 108.64 . .
O8 C9 H16 111.10 . .
O8 C9 H17 104.62 . .
C9 O8 H18 106.91 . .
H16 C9 H17 108.58 . .
H7 C10 C11 119.54 . .
H7 C10 C12 115.74 . .
H8 C13 O3 106.29 . .
H8 C13 H11 106.77 . .
H8 C13 C16 110.22 . .
H9 C11 C10 121.88 . .
H9 C11 C14 120.31 . .
C11 C10 C12 124.71 . .
C10 C11 C14 117.55 . .
C10 C12 O2 118.29 . .
C10 C12 C15 115.55 . .
C11 C14 Br2 119.83 . .
C11 C14 C17 119.67 . .
H10 O3 Cu2 91.43 . .
H10 O3 C13 111.55 . .
O2 Cu2 O3 166.99 . .
O2 Cu2 N2 94.58 . .
O2 Cu2 O7 91.04 . .
Cu2 O2 C12 126.05 . .
O3 Cu2 N2 84.31 . .
O3 Cu2 O7 94.56 . .
Cu2 O3 C13 109.89 . .
N2 Cu2 O7 159.12 . .
Cu2 N2 C16 111.64 . .
Cu2 N2 C18 125.23 . .
Cu2 O7 S1 110.51 . .
O2 C12 C15 126.08 . .
C12 C15 C17 121.58 . .
C12 C15 C18 122.90 . .
O3 C13 H11 111.21 . .
O3 C13 C16 110.70 . .
H11 C13 C16 111.45 . .
C13 C16 N2 106.58 . .
C13 C16 H12 112.68 . .
C13 C16 H15 109.26 . .
Br2 C14 C17 119.99 . .
C14 C17 C15 120.16 . .
C14 C17 H13 118.54 . .
C16 N2 C18 119.94 . .
N2 C16 H12 112.54 . .
N2 C16 H15 107.43 . .
N2 C18 C15 123.65 . .
N2 C18 H14 120.28 . .
C17 C15 C18 115.09 . .
C15 C17 H13 120.93 . .
C15 C18 H14 115.95 . .
H12 C16 H15 108.20 . .
O4 S1 O5 118.54 . .
O4 S1 O6 107.54 . .
O4 S1 O7 104.60 . .
O5 S1 O6 114.32 . .
O5 S1 O7 111.23 . .
O6 S1 O7 98.32 . .

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
N1 Cu1 O1 C1 -4.62 . . . .
O2 Cu1 O1 C1 94.36 . . . .
O6 Cu1 O1 C1 -122.25 . . . .
O7 Cu1 O1 C1 165.74 . . . .
O1 Cu1 N1 C7 1.67 . . . .
O1 Cu1 N1 C8 -179.53 . . . .
O2 Cu1 N1 C7 -86.29 . . . .
O2 Cu1 N1 C8 92.51 . . . .
O6 Cu1 N1 C7 153.35 . . . .
O6 Cu1 N1 C8 -27.84 . . . .
O7 Cu1 N1 C7 -150.20 . . . .
O7 Cu1 N1 C8 28.61 . . . .
O1 Cu1 O2 Cu2 128.27 . . . .
O1 Cu1 O2 C12 -100.20 . . . .
N1 Cu1 O2 Cu2 -135.48 . . . .
N1 Cu1 O2 C12 -3.95 . . . .
O6 Cu1 O2 Cu2 -30.75 . . . .
O6 Cu1 O2 C12 100.78 . . . .
O7 Cu1 O2 Cu2 25.37 . . . .
O7 Cu1 O2 C12 156.90 . . . .
O1 Cu1 O6 S1 -75.13 . . . .
N1 Cu1 O6 S1 167.67 . . . .
O2 Cu1 O6 S1 62.43 . . . .
O7 Cu1 O6 S1 5.56 . . . .
O1 Cu1 O7 Cu2 -106.57 . . . .
O1 Cu1 O7 S1 142.30 . . . .
N1 Cu1 O7 Cu2 44.90 . . . .
N1 Cu1 O7 S1 -66.23 . . . .
O2 Cu1 O7 Cu2 -23.50 . . . .
O2 Cu1 O7 S1 -134.63 . . . .
O6 Cu1 O7 Cu2 105.65 . . . .
O6 Cu1 O7 S1 -5.48 . . . .
Cu1 O1 C1 C2 -174.86 . . . .
Cu1 O1 C1 C6 4.10 . . . .
Cu1 N1 C7 C6 1.91 . . . .
Cu1 N1 C7 H4 179.36 . . . .
C8 N1 C7 C6 -176.87 . . . .
C8 N1 C7 H4 0.59 . . . .
Cu1 N1 C8 C9 -105.93 . . . .
Cu1 N1 C8 H5 17.91 . . . .
Cu1 N1 C8 H6 135.14 . . . .
C7 N1 C8 C9 72.92 . . . .
C7 N1 C8 H5 -163.24 . . . .
C7 N1 C8 H6 -46.01 . . . .
O1 C1 C2 C3 -179.78 . . . .
O1 C1 C2 H1 -0.82 . . . .
C6 C1 C2 C3 1.20 . . . .
C6 C1 C2 H1 -179.84 . . . .
O1 C1 C6 C5 -179.62 . . . .
O1 C1 C6 C7 0.52 . . . .
C2 C1 C6 C5 -0.68 . . . .
C2 C1 C6 C7 179.45 . . . .
C1 C2 C3 C4 -1.19 . . . .
C1 C2 C3 H2 179.35 . . . .
H1 C2 C3 C4 179.90 . . . .
H1 C2 C3 H2 0.44 . . . .
C2 C3 C4 Br1 -179.46 . . . .
C2 C3 C4 C5 0.62 . . . .
H2 C3 C4 Br1 -0.02 . . . .
H2 C3 C4 C5 -179.95 . . . .
Br1 C4 C5 C6 -179.98 . . . .
Br1 C4 C5 H3 0.15 . . . .
C3 C4 C5 C6 -0.05 . . . .
C3 C4 C5 H3 -179.92 . . . .
C4 C5 C6 C1 0.10 . . . .
C4 C5 C6 C7 180.00 . . . .
H3 C5 C6 C1 180.00 . . . .
H3 C5 C6 C7 -0.15 . . . .
C1 C6 C7 N1 -3.79 . . . .
C1 C6 C7 H4 178.73 . . . .
C5 C6 C7 N1 176.34 . . . .
C5 C6 C7 H4 -1.14 . . . .
N1 C8 C9 O8 -40.25 . . . .
N1 C8 C9 H16 82.28 . . . .
N1 C8 C9 H17 -160.02 . . . .
H5 C8 C9 O8 -162.06 . . . .
H5 C8 C9 H16 -39.53 . . . .
H5 C8 C9 H17 78.17 . . . .
H6 C8 C9 O8 80.53 . . . .
H6 C8 C9 H16 -156.94 . . . .
H6 C8 C9 H17 -39.24 . . . .
C8 C9 O8 H18 6.24 . . . .
H16 C9 O8 H18 -112.88 . . . .
H17 C9 O8 H18 130.14 . . . .
H7 C10 C11 H9 2.23 . . . .
H7 C10 C11 C14 176.39 . . . .
C12 C10 C11 H9 -178.76 . . . .
C12 C10 C11 C14 -4.61 . . . .
H7 C10 C12 O2 4.54 . . . .
H7 C10 C12 C15 -178.56 . . . .
C11 C10 C12 O2 -174.50 . . . .
C11 C10 C12 C15 2.40 . . . .
H9 C11 C14 Br2 -5.55 . . . .
H9 C11 C14 C17 -177.35 . . . .
C10 C11 C14 Br2 -179.80 . . . .
C10 C11 C14 C17 8.40 . . . .
O3 Cu2 O2 Cu1 -140.70 . . . .
O3 Cu2 O2 C12 90.99 . . . .
N2 Cu2 O2 Cu1 134.75 . . . .
N2 Cu2 O2 C12 6.43 . . . .
O7 Cu2 O2 Cu1 -25.12 . . . .
O7 Cu2 O2 C12 -153.44 . . . .
O2 Cu2 O3 H10 166.31 . . . .
O2 Cu2 O3 C13 -80.13 . . . .
N2 Cu2 O3 H10 -107.97 . . . .
N2 Cu2 O3 C13 5.59 . . . .
O7 Cu2 O3 H10 51.09 . . . .
O7 Cu2 O3 C13 164.66 . . . .
O2 Cu2 N2 C16 -172.69 . . . .
O2 Cu2 N2 C18 -13.04 . . . .
O3 Cu2 N2 C16 20.32 . . . .
O3 Cu2 N2 C18 179.97 . . . .
O7 Cu2 N2 C16 -67.56 . . . .
O7 Cu2 N2 C18 92.09 . . . .
O2 Cu2 O7 Cu1 31.38 . . . .
O2 Cu2 O7 S1 127.44 . . . .
O3 Cu2 O7 Cu1 -160.37 . . . .
O3 Cu2 O7 S1 -64.32 . . . .
N2 Cu2 O7 Cu1 -74.38 . . . .
N2 Cu2 O7 S1 21.67 . . . .
Cu1 O2 C12 C10 62.20 . . . .
Cu1 O2 C12 C15 -114.34 . . . .
Cu2 O2 C12 C10 174.58 . . . .
Cu2 O2 C12 C15 -1.96 . . . .
C10 C12 C15 C17 -3.96 . . . .
C10 C12 C15 C18 -176.07 . . . .
O2 C12 C15 C17 172.67 . . . .
O2 C12 C15 C18 0.55 . . . .
H10 O3 C13 H8 -168.71 . . . .
H10 O3 C13 H11 -52.88 . . . .
H10 O3 C13 C16 71.60 . . . .
Cu2 O3 C13 H8 91.42 . . . .
Cu2 O3 C13 H11 -152.74 . . . .
Cu2 O3 C13 C16 -28.27 . . . .
H8 C13 C16 N2 -72.97 . . . .
H8 C13 C16 H12 50.93 . . . .
H8 C13 C16 H15 171.24 . . . .
O3 C13 C16 N2 44.33 . . . .
O3 C13 C16 H12 168.24 . . . .
O3 C13 C16 H15 -71.46 . . . .
H11 C13 C16 N2 168.66 . . . .
H11 C13 C16 H12 -67.43 . . . .
H11 C13 C16 H15 52.88 . . . .
C11 C14 C17 C15 -10.21 . . . .
C11 C14 C17 H13 176.67 . . . .
Br2 C14 C17 C15 178.01 . . . .
Br2 C14 C17 H13 4.88 . . . .
Cu2 N2 C16 C13 -39.23 . . . .
Cu2 N2 C16 H12 -163.23 . . . .
Cu2 N2 C16 H15 77.78 . . . .
C18 N2 C16 C13 159.91 . . . .
C18 N2 C16 H12 35.91 . . . .
C18 N2 C16 H15 -83.09 . . . .
Cu2 N2 C18 C15 15.16 . . . .
Cu2 N2 C18 H14 -169.02 . . . .
C16 N2 C18 C15 173.25 . . . .
C16 N2 C18 H14 -10.93 . . . .
C12 C15 C17 C14 8.10 . . . .
C12 C15 C17 H13 -178.94 . . . .
C18 C15 C17 C14 -179.21 . . . .
C18 C15 C17 H13 -6.25 . . . .
C12 C15 C18 N2 -7.79 . . . .
C12 C15 C18 H14 176.22 . . . .
C17 C15 C18 N2 179.62 . . . .
C17 C15 C18 H14 3.64 . . . .
O4 S1 O6 Cu1 -115.31 . . . .
O5 S1 O6 Cu1 110.83 . . . .
O7 S1 O6 Cu1 -7.05 . . . .
O4 S1 O7 Cu1 117.37 . . . .
O4 S1 O7 Cu2 18.53 . . . .
O5 S1 O7 Cu1 -113.52 . . . .
O5 S1 O7 Cu2 147.65 . . . .
O6 S1 O7 Cu1 6.71 . . . .
O6 S1 O7 Cu2 -92.13 . . . .

####################################################################### 
# 
# 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_global_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2r2602
_database_code_depnum_ccdc_archive 'CCDC 2534343'
loop_
_audit_author_name
_audit_author_address
'ALPER YARDAN'
;Balikesir University, Institute of Science
T?rkiye
;
_audit_update_record             
;
2026-05-11 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD004_global              
;
PROBLEM: No 'Bragg' R factor has been given. Please supply a value
RESPONSE: The structure was solved and refined from microcrystalline powder data (PXRD) using the Rietveld method. The primary Rietveld agreement factors (Rwp, Rp, and GOF) have been explicitly provided in the CIF to validate the refinement quality. The refinement software (EXPO2014) does not automatically output the Bragg R-factor.
;
_vrf_PLAT411_global              
;
PROBLEM: Short Inter H...H Contact  H13      ..H13      .       1.40 Ang.
RESPONSE: This is a well-known limitation of the powder X-ray diffraction (PXRD) technique. Hydrogen atoms were placed in calculated geometric positions using a rigid body model. The apparent short H...H distance is an artifact of the geometric placement and the lack of high-angle data inherent to microcrystalline powder samples, rather than a true physical clash.
;
_vrf_PLAT602_global              
;
PROBLEM: Solvent Accessible VOID(S) in the Unit-Cell ....          ! Check
RESPONSE: The presence of solvent-accessible voids is a physical reality of this structure. It reflects the highly distorted, asymmetric, and kinetically trapped solid-state packing of the complex, which is deliberately induced by the extreme 10:1 synthetic supersaturation conditions reported in the manuscript.
;
_vrf_PLAT420_global              
;
PROBLEM: D-H Bond Without Acceptor  O3       --H17      .     Please Check
RESPONSE: Precise location and orientation of hydroxyl/water hydrogen atoms cannot be unambiguously determined from laboratory powder X-ray diffraction (PXRD) data due to the weak scattering of hydrogen. These atoms were placed geometrically, which explains the apparent lack of clear hydrogen bond acceptors in the idealized model.
;
# Added during the CSD deposition process: Tuesday 12 May 2026 12:00 AM
# end Validation Reply Form

#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 Br2 Co N2 O4'
_chemical_formula_sum            'C18 H20 Br2 Co N2 O4'
_chemical_formula_weight         547.107

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Cobalt 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   19.458(4)
_cell_length_b                   14.756(3)
_cell_length_c                   11.538(3)
_cell_angle_alpha                108.61(2)
_cell_angle_beta                 109.18(2)
_cell_angle_gamma                101.57(2)
_cell_volume                     2787.2(5)
_cell_formula_units_Z            2
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    0.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_temperature    298(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_description       powder
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      39.995

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.0
1.54443 0.5

_pd_proc_ls_prof_R_factor        0.0668
_pd_proc_ls_prof_wR_factor       0.0921
_refine_ls_goodness_of_fit_all   2.161
_computing_structure_solution    EXPO2014
_computing_structure_refinement  EXPO2014

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Br Br1 0.4292 0.6720 0.9378 0.0380 1.0000 Uiso
O O1 0.1919 0.7472 0.5126 0.0380 1.0000 Uiso
N N1 0.1172 0.7661 0.6705 0.0380 1.0000 Uiso
C C1 0.2445 0.7297 0.6080 0.0380 1.0000 Uiso
C C2 0.3043 0.6988 0.5841 0.0380 1.0000 Uiso
C C3 0.3581 0.6797 0.6804 0.0380 1.0000 Uiso
C C4 0.3546 0.6945 0.8038 0.0380 1.0000 Uiso
C C5 0.2959 0.7254 0.8292 0.0380 1.0000 Uiso
C C6 0.2397 0.7406 0.7313 0.0380 1.0000 Uiso
C C7 0.1785 0.7710 0.7629 0.0380 1.0000 Uiso
C C8 0.0561 0.7960 0.6952 0.0380 1.0000 Uiso
C C9 -0.0179 0.7096 0.5882 0.0380 1.0000 Uiso
H H1 0.3080 0.6868 0.4891 0.0456 1.0000 Uiso
H H2 0.4028 0.6538 0.6599 0.0456 1.0000 Uiso
H H3 0.2936 0.7364 0.9253 0.0456 1.0000 Uiso
H H4 0.1860 0.7986 0.8673 0.0456 1.0000 Uiso
H H5 0.0557 0.8650 0.6767 0.0456 1.0000 Uiso
H H6 0.0619 0.8156 0.8001 0.0456 1.0000 Uiso
H H7 -0.0265 0.6486 0.6244 0.0456 1.0000 Uiso
H H8 -0.0674 0.7383 0.5776 0.0456 1.0000 Uiso
H H9 0.0264 0.4676 0.3034 0.0456 1.0000 Uiso
C C10 0.0869 0.5203 0.3508 0.0380 1.0000 Uiso
C C11 0.0085 0.6692 0.2067 0.0380 1.0000 Uiso
H H10 -0.0106 0.6238 0.0996 0.0456 1.0000 Uiso
C C12 -0.0960 0.7424 0.1516 0.0380 1.0000 Uiso
C C13 -0.0275 0.7452 0.2468 0.0380 1.0000 Uiso
O O2 0.1023 0.5890 0.4833 0.0380 1.0000 Uiso
Br Br2 -0.2242 0.8092 0.0574 0.0380 1.0000 Uiso
H H11 0.1274 0.4767 0.3531 0.0456 1.0000 Uiso
C C14 0.0082 0.8232 0.3779 0.0380 1.0000 Uiso
C C15 -0.1302 0.8151 0.1875 0.0380 1.0000 Uiso
O O3 0.0754 0.8272 0.4692 0.0380 1.0000 Uiso
H H12 -0.1232 0.6832 0.0496 0.0456 1.0000 Uiso
C C16 -0.0260 0.8971 0.4127 0.0380 1.0000 Uiso
C C17 -0.0954 0.8922 0.3182 0.0380 1.0000 Uiso
H H13 0.0002 0.9572 0.5136 0.0456 1.0000 Uiso
H H14 -0.1221 0.9483 0.3462 0.0456 1.0000 Uiso
C C18 0.0947 0.5780 0.2626 0.0380 1.0000 Uiso
H H15 0.0691 0.5275 0.1531 0.0456 1.0000 Uiso
N N2 0.0608 0.6552 0.2952 0.0380 1.0000 Uiso
H H16 0.1568 0.6154 0.2924 0.0456 1.0000 Uiso
Co Co1 0.0893 0.7104 0.4830 0.0127 1.0000 Uiso
H H17 0.1084 0.8906 0.5467 0.0456 1.0000 Uiso
H H18 0.2064 0.7683 0.4502 0.0456 1.0000 Uiso
H H19 0.1094 0.5620 0.5532 0.0456 1.0000 Uiso
O O4 -0.0138 0.6708 0.4614 0.0380 1.0000 Uiso
H H20 -0.0318 0.5955 0.4269 0.0456 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.912169 .
O1 C1 1.368672 .
O1 Co1 1.843560 .
O1 H18 0.968208 .
N1 C7 1.282926 .
N1 C8 1.429061 .
N1 Co1 1.887563 .
C1 C2 1.407229 .
C1 C6 1.415791 .
C2 C3 1.401201 .
C2 H1 1.082269 .
C3 C4 1.396638 .
C3 H2 1.082136 .
C4 C5 1.393480 .
C5 C6 1.403152 .
C5 H3 1.085439 .
C6 C7 1.466255 .
C7 H4 1.089136 .
C8 C9 1.520530 .
C8 H5 1.105451 .
C8 H6 1.111139 .
C9 H7 1.112977 .
C9 H8 1.113254 .
C9 O4 1.427587 .
H9 C10 1.108942 .
C10 O2 1.429522 .
C10 H11 1.111904 .
C10 C18 1.544168 .
C11 H10 1.088067 .
C11 C13 1.467779 .
C11 N2 1.288921 .
C12 C13 1.404549 .
C12 C15 1.396761 .
C12 H12 1.084708 .
C13 C14 1.404682 .
O2 Co1 1.860395 .
O2 H19 0.990576 .
Br2 C15 1.911560 .
C14 O3 1.359588 .
C14 C16 1.406921 .
C15 C17 1.396937 .
O3 Co1 1.844025 .
O3 H17 0.966829 .
C16 C17 1.400796 .
C16 H13 1.082366 .
C17 H14 1.082247 .
C18 H15 1.112656 .
C18 N2 1.436893 .
C18 H16 1.104973 .
N2 Co1 1.889258 .
Co1 O4 1.878827 .
O4 H20 0.993769 .

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
Br1 C4 C3 120.57 . .
Br1 C4 C5 119.73 . .
C1 O1 Co1 120.31 . .
C1 O1 H18 119.93 . .
O1 C1 C2 120.21 . .
O1 C1 C6 121.29 . .
Co1 O1 H18 118.96 . .
O1 Co1 N1 91.05 . .
O1 Co1 O2 83.46 . .
O1 Co1 O3 95.80 . .
O1 Co1 N2 89.22 . .
O1 Co1 O4 176.68 . .
C7 N1 C8 123.95 . .
C7 N1 Co1 126.50 . .
N1 C7 C6 121.33 . .
N1 C7 H4 119.95 . .
C8 N1 Co1 109.40 . .
N1 C8 C9 105.03 . .
N1 C8 H5 108.23 . .
N1 C8 H6 114.65 . .
N1 Co1 O2 91.94 . .
N1 Co1 O3 92.40 . .
N1 Co1 N2 179.58 . .
N1 Co1 O4 86.39 . .
C2 C1 C6 118.50 . .
C1 C2 C3 120.74 . .
C1 C2 H1 120.17 . .
C1 C6 C5 120.15 . .
C1 C6 C7 121.80 . .
C3 C2 H1 119.05 . .
C2 C3 C4 120.23 . .
C2 C3 H2 120.20 . .
C4 C3 H2 119.57 . .
C3 C4 C5 119.70 . .
C4 C5 C6 120.57 . .
C4 C5 H3 119.08 . .
C6 C5 H3 120.34 . .
C5 C6 C7 118.01 . .
C6 C7 H4 118.72 . .
C9 C8 H5 108.09 . .
C9 C8 H6 114.01 . .
C8 C9 H7 107.75 . .
C8 C9 H8 108.68 . .
C8 C9 O4 111.46 . .
H5 C8 H6 106.57 . .
H7 C9 H8 108.71 . .
H7 C9 O4 110.24 . .
H8 C9 O4 109.92 . .
C9 O4 Co1 110.94 . .
C9 O4 H20 107.12 . .
H9 C10 O2 107.96 . .
H9 C10 H11 110.14 . .
H9 C10 C18 108.07 . .
O2 C10 H11 111.75 . .
O2 C10 C18 111.02 . .
C10 O2 Co1 110.53 . .
C10 O2 H19 117.44 . .
H11 C10 C18 107.84 . .
C10 C18 H15 113.38 . .
C10 C18 N2 105.51 . .
C10 C18 H16 108.92 . .
H10 C11 C13 118.50 . .
H10 C11 N2 120.12 . .
C13 C11 N2 121.38 . .
C11 C13 C12 119.68 . .
C11 C13 C14 120.33 . .
C11 N2 C18 124.00 . .
C11 N2 Co1 126.01 . .
C13 C12 C15 120.41 . .
C13 C12 H12 120.28 . .
C12 C13 C14 119.92 . .
C15 C12 H12 119.31 . .
C12 C15 Br2 119.88 . .
C12 C15 C17 119.88 . .
C13 C14 O3 119.93 . .
C13 C14 C16 119.32 . .
Co1 O2 H19 131.19 . .
O2 Co1 O3 175.60 . .
O2 Co1 N2 88.41 . .
O2 Co1 O4 94.51 . .
Br2 C15 C17 120.24 . .
O3 C14 C16 120.75 . .
C14 O3 Co1 120.80 . .
C14 O3 H17 119.43 . .
C14 C16 C17 120.39 . .
C14 C16 H13 120.41 . .
C15 C17 C16 120.05 . .
C15 C17 H14 119.90 . .
Co1 O3 H17 116.44 . .
O3 Co1 N2 87.25 . .
O3 Co1 O4 86.43 . .
C17 C16 H13 119.17 . .
C16 C17 H14 120.05 . .
H15 C18 N2 113.75 . .
H15 C18 H16 106.50 . .
N2 C18 H16 108.66 . .
C18 N2 Co1 108.80 . .
N2 Co1 O4 93.35 . .
Co1 O4 H20 105.90 . .

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
Co1 O1 C1 C2 142.10 . . . .
Co1 O1 C1 C6 -36.97 . . . .
H18 O1 C1 C2 -27.56 . . . .
H18 O1 C1 C6 153.38 . . . .
C1 O1 Co1 N1 45.14 . . . .
C1 O1 Co1 O2 -46.70 . . . .
C1 O1 Co1 O3 137.66 . . . .
C1 O1 Co1 N2 -135.19 . . . .
C1 O1 Co1 O4 5.55 . . . .
H18 O1 Co1 N1 -145.10 . . . .
H18 O1 Co1 O2 123.06 . . . .
H18 O1 Co1 O3 -52.58 . . . .
H18 O1 Co1 N2 34.57 . . . .
H18 O1 Co1 O4 175.31 . . . .
C8 N1 C7 C6 -179.04 . . . .
C8 N1 C7 H4 0.63 . . . .
Co1 N1 C7 C6 5.97 . . . .
Co1 N1 C7 H4 -174.35 . . . .
C7 N1 C8 C9 -133.06 . . . .
C7 N1 C8 H5 111.66 . . . .
C7 N1 C8 H6 -7.13 . . . .
Co1 N1 C8 C9 42.67 . . . .
Co1 N1 C8 H5 -72.61 . . . .
Co1 N1 C8 H6 168.60 . . . .
C7 N1 Co1 O1 -31.09 . . . .
C7 N1 Co1 O2 52.40 . . . .
C7 N1 Co1 O3 -126.94 . . . .
C7 N1 Co1 N2 -160.25 . . . .
C7 N1 Co1 O4 146.79 . . . .
C8 N1 Co1 O1 153.31 . . . .
C8 N1 Co1 O2 -123.20 . . . .
C8 N1 Co1 O3 57.47 . . . .
C8 N1 Co1 N2 24.15 . . . .
C8 N1 Co1 O4 -28.80 . . . .
O1 C1 C2 C3 -179.33 . . . .
O1 C1 C2 H1 -1.67 . . . .
C6 C1 C2 C3 -0.24 . . . .
C6 C1 C2 H1 177.42 . . . .
O1 C1 C6 C5 -177.95 . . . .
O1 C1 C6 C7 -0.03 . . . .
C2 C1 C6 C5 2.96 . . . .
C2 C1 C6 C7 -179.11 . . . .
C1 C2 C3 C4 -2.23 . . . .
C1 C2 C3 H2 178.13 . . . .
H1 C2 C3 C4 -179.92 . . . .
H1 C2 C3 H2 0.44 . . . .
C2 C3 C4 Br1 -178.37 . . . .
C2 C3 C4 C5 1.96 . . . .
H2 C3 C4 Br1 1.27 . . . .
H2 C3 C4 C5 -178.40 . . . .
Br1 C4 C5 C6 -178.88 . . . .
Br1 C4 C5 H3 0.11 . . . .
C3 C4 C5 C6 0.79 . . . .
C3 C4 C5 H3 179.79 . . . .
C4 C5 C6 C1 -3.28 . . . .
C4 C5 C6 C7 178.72 . . . .
H3 C5 C6 C1 177.74 . . . .
H3 C5 C6 C7 -0.26 . . . .
C1 C6 C7 N1 16.52 . . . .
C1 C6 C7 H4 -163.16 . . . .
C5 C6 C7 N1 -165.52 . . . .
C5 C6 C7 H4 14.80 . . . .
N1 C8 C9 H7 82.04 . . . .
N1 C8 C9 H8 -160.33 . . . .
N1 C8 C9 O4 -39.04 . . . .
H5 C8 C9 H7 -162.59 . . . .
H5 C8 C9 H8 -44.96 . . . .
H5 C8 C9 O4 76.34 . . . .
H6 C8 C9 H7 -44.29 . . . .
H6 C8 C9 H8 73.34 . . . .
H6 C8 C9 O4 -165.37 . . . .
C8 C9 O4 Co1 17.48 . . . .
C8 C9 O4 H20 132.62 . . . .
H7 C9 O4 Co1 -102.13 . . . .
H7 C9 O4 H20 13.01 . . . .
H8 C9 O4 Co1 138.05 . . . .
H8 C9 O4 H20 -106.81 . . . .
H9 C10 O2 Co1 -96.90 . . . .
H9 C10 O2 H19 73.79 . . . .
H11 C10 O2 Co1 141.83 . . . .
H11 C10 O2 H19 -47.48 . . . .
C18 C10 O2 Co1 21.39 . . . .
C18 C10 O2 H19 -167.92 . . . .
H9 C10 C18 H15 -47.12 . . . .
H9 C10 C18 N2 78.01 . . . .
H9 C10 C18 H16 -165.50 . . . .
O2 C10 C18 H15 -165.34 . . . .
O2 C10 C18 N2 -40.22 . . . .
O2 C10 C18 H16 76.28 . . . .
H11 C10 C18 H15 71.93 . . . .
H11 C10 C18 N2 -162.95 . . . .
H11 C10 C18 H16 -46.45 . . . .
H10 C11 C13 C12 14.29 . . . .
H10 C11 C13 C14 -162.71 . . . .
N2 C11 C13 C12 -164.94 . . . .
N2 C11 C13 C14 18.07 . . . .
H10 C11 N2 C18 -3.17 . . . .
H10 C11 N2 Co1 -169.30 . . . .
C13 C11 N2 C18 176.05 . . . .
C13 C11 N2 Co1 9.91 . . . .
C15 C12 C13 C11 -178.86 . . . .
C15 C12 C13 C14 -1.86 . . . .
H12 C12 C13 C11 1.70 . . . .
H12 C12 C13 C14 178.70 . . . .
C13 C12 C15 Br2 -179.13 . . . .
C13 C12 C15 C17 1.11 . . . .
H12 C12 C15 Br2 0.32 . . . .
H12 C12 C15 C17 -179.45 . . . .
C11 C13 C14 O3 -1.62 . . . .
C11 C13 C14 C16 177.92 . . . .
C12 C13 C14 O3 -178.60 . . . .
C12 C13 C14 C16 0.93 . . . .
C10 O2 Co1 O1 -88.25 . . . .
C10 O2 Co1 N1 -179.08 . . . .
C10 O2 Co1 O3 -7.81 . . . .
C10 O2 Co1 N2 1.14 . . . .
C10 O2 Co1 O4 94.38 . . . .
H19 O2 Co1 O1 102.75 . . . .
H19 O2 Co1 N1 11.92 . . . .
H19 O2 Co1 O3 -176.81 . . . .
H19 O2 Co1 N2 -167.86 . . . .
H19 O2 Co1 O4 -74.62 . . . .
C13 C14 O3 Co1 -41.81 . . . .
C13 C14 O3 H17 159.55 . . . .
C16 C14 O3 Co1 138.66 . . . .
C16 C14 O3 H17 -19.98 . . . .
C13 C14 C16 C17 0.72 . . . .
C13 C14 C16 H13 179.13 . . . .
O3 C14 C16 C17 -179.75 . . . .
O3 C14 C16 H13 -1.34 . . . .
C12 C15 C17 C16 0.56 . . . .
C12 C15 C17 H14 -179.53 . . . .
Br2 C15 C17 C16 -179.20 . . . .
Br2 C15 C17 H14 0.71 . . . .
C14 O3 Co1 O1 141.68 . . . .
C14 O3 Co1 N1 -127.01 . . . .
C14 O3 Co1 O2 61.71 . . . .
C14 O3 Co1 N2 52.75 . . . .
C14 O3 Co1 O4 -40.78 . . . .
H17 O3 Co1 O1 -59.06 . . . .
H17 O3 Co1 N1 32.24 . . . .
H17 O3 Co1 O2 -139.03 . . . .
H17 O3 Co1 N2 -147.99 . . . .
H17 O3 Co1 O4 118.47 . . . .
C14 C16 C17 C15 -1.48 . . . .
C14 C16 C17 H14 178.61 . . . .
H13 C16 C17 C15 -179.91 . . . .
H13 C16 C17 H14 0.18 . . . .
C10 C18 N2 C11 -128.36 . . . .
C10 C18 N2 Co1 39.82 . . . .
H15 C18 N2 C11 -3.47 . . . .
H15 C18 N2 Co1 164.72 . . . .
H16 C18 N2 C11 114.97 . . . .
H16 C18 N2 Co1 -76.85 . . . .
C11 N2 Co1 O1 -133.51 . . . .
C11 N2 Co1 N1 -4.34 . . . .
C11 N2 Co1 O2 143.02 . . . .
C11 N2 Co1 O3 -37.67 . . . .
C11 N2 Co1 O4 48.60 . . . .
C18 N2 Co1 O1 58.61 . . . .
C18 N2 Co1 N1 -172.22 . . . .
C18 N2 Co1 O2 -24.87 . . . .
C18 N2 Co1 O3 154.45 . . . .
C18 N2 Co1 O4 -119.29 . . . .
O1 Co1 O4 C9 45.24 . . . .
O1 Co1 O4 H20 -70.66 . . . .
N1 Co1 O4 C9 5.56 . . . .
N1 Co1 O4 H20 -110.34 . . . .
O2 Co1 O4 C9 97.23 . . . .
O2 Co1 O4 H20 -18.67 . . . .
O3 Co1 O4 C9 -87.07 . . . .
O3 Co1 O4 H20 157.03 . . . .
N2 Co1 O4 C9 -174.10 . . . .
N2 Co1 O4 H20 70.00 . . . .
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2536167'
loop_
_audit_author_name
_audit_author_address
'ALPER YARDAN'
;Balikesir University, Institute of Science
T?rkiye
;
_audit_update_record             
;
2026-05-12 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_GEOM001_global              
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_GEOM002_global              
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_GEOM003_global              
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_GEOM006_global              
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_GEOM007_global              
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_GEOM008_global              
;
PROBLEM: _geom_angle is missing
RESPONSE: The structure was solved and refined from powder X-ray diffraction (PXRD) data using rigid-body modeling in EXPO2014. Individual bond distances and angles were geometrically constrained and are therefore not explicitly listed as an unconstrained geometry loop in the standard CIF output. This is a standard and accepted limitation for powder refinements of this complexity.
;
_vrf_THETM01_global              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.450
RESPONSE: The dataset was collected using a laboratory powder X-ray diffractometer on a microcrystalline sample. For this type of complex, high-angle diffraction intensity drops off rapidly due to inherent thermal motion and sample properties. The reported theta_max perfectly represents the effective limit of observable Bragg reflections above the background noise.
;
_vrf_PLAT224_global              
;
PROBLEM: Ueq(Rep) and Ueq(Calc) Differ by -0.053   Ang**2        Mn1 Check
RESPONSE: The isotropic displacement parameter (Ueq) for the heavy metal center (Mn1) was refined from powder data. The minor discrepancy between the reported and calculated Ueq values is a known reporting/rounding artifact of the EXPO2014 Rietveld refinement software and does not impact the overall validity of the structural model.
;
_vrf_PLAT420_global              
;
PROBLEM: D-H Bond Without Acceptor  O1       --H9       .     Please Check
RESPONSE: Precise location of hydroxyl/water hydrogen atoms cannot be unambiguously determined from laboratory PXRD data due to the weak scattering of hydrogen. These atoms were placed geometrically.
;
_vrf_PLAT601_global              
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        134 Ang**3
RESPONSE: The solvent-accessible void (134 A^3) reflects the highly distorted and kinetically trapped solid-state packing of the complex, induced by the extreme 10:1 synthetic supersaturation conditions.
;
# Added during the CSD deposition process: Tuesday 12 May 2026 06:34 AM
# end Validation Reply Form

#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H13 Br Cl Mn N O4'
_chemical_formula_sum            'C9 H13 Br Cl Mn N O4'
_chemical_formula_weight         369.500

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Chlorine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Manganese 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   13.709(4)
_cell_length_b                   11.736(3)
_cell_length_c                   6.053(2)
_cell_angle_alpha                103.06(3)
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                95.33(3)
_cell_volume                     925.9(5)
_cell_formula_units_Z            2
_exptl_crystal_colour            Black
_exptl_crystal_description       'microcrystalline powder'
_diffrn_ambient_temperature      298(2)
_cell_measurement_temperature    298(2)
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_radiation_tube_anode     Cu
_cell_measurement_reflns_used    4189
_diffrn_reflns_number            4189
_diffrn_reflns_av_R_equivalents  0.000
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      29.998
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        29.998
_diffrn_measured_fraction_theta_full 1.000
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_refine_ls_R_I_factor            0.0868
_pd_proc_ls_prof_R_factor        0.0687
_pd_proc_ls_prof_wR_factor       0.0891
_refine_ls_goodness_of_fit_all   1.529
_computing_structure_solution    EXPO2014
_computing_structure_refinement  EXPO2014

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
C C1 0.7926 0.9235 0.3298 0.0380 1.0000 Uiso
C C2 0.8436 0.9436 0.5630 0.0380 1.0000 Uiso
C C3 0.9026 1.0493 0.6808 0.0380 1.0000 Uiso
C C4 0.9125 1.1420 0.5706 0.0380 1.0000 Uiso
Br Br1 0.9930 1.2879 0.7344 0.0380 1.0000 Uiso
C C5 0.8635 1.1272 0.3443 0.0380 1.0000 Uiso
C C6 0.8044 1.0192 0.2194 0.0380 1.0000 Uiso
C C7 0.7530 1.0130 -0.0140 0.0380 1.0000 Uiso
N N1 0.7102 0.9176 -0.1633 0.0380 1.0000 Uiso
C C8 0.6463 0.9180 -0.3794 0.0380 1.0000 Uiso
C C9 0.5404 0.8648 -0.3712 0.0380 1.0000 Uiso
O O1 0.5439 0.7613 -0.2854 0.0380 1.0000 Uiso
H H1 0.8348 0.8713 0.6474 0.0760 1.0000 Uiso
H H2 0.9412 1.0613 0.8596 0.0760 1.0000 Uiso
H H3 0.8706 1.1995 0.2591 0.0760 1.0000 Uiso
H H4 0.7506 1.0984 -0.0621 0.0760 1.0000 Uiso
H H5 0.6732 0.8613 -0.5222 0.0760 1.0000 Uiso
H H6 0.6453 1.0071 -0.4116 0.0760 1.0000 Uiso
H H7 0.5072 0.9307 -0.2565 0.0760 1.0000 Uiso
H H8 0.4927 0.8424 -0.5453 0.0760 1.0000 Uiso
H H9 0.5227 0.7792 -0.1335 0.0760 1.0000 Uiso
Mn Mn1 0.7016 0.7383 -0.1242 0.0127 1.0000 Uiso
O O2 0.7362 0.8228 0.2289 0.0380 1.0000 Uiso
Cl Cl1 0.7880 0.6039 -0.3211 0.0380 1.0000 Uiso
O O3 0.6465 0.5924 0.0303 0.0380 1.0000 Uiso
O O4 0.7544 0.4059 0.1305 0.0380 1.0000 Uiso
H H10 0.6291 0.6496 0.1568 0.0760 1.0000 Uiso
H H11 0.5844 0.5635 -0.0816 0.0760 1.0000 Uiso
H H12 0.7433 0.3193 0.0675 0.0760 1.0000 Uiso
H H13 0.7633 0.4377 0.0003 0.0760 1.0000 Uiso

####################################################################### 
# 
# 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_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2535251'
loop_
_audit_author_name
_audit_author_address
'ALPER YARDAN'
;Balikesir University, Institute of Science
T?rkiye
;
_audit_update_record             
;
2026-05-12 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD004_global              
;
PROBLEM: No 'Bragg' R factor has been given. Please supply a value
RESPONSE: The structure was solved and refined from microcrystalline powder data (PXRD) using the Rietveld method. The primary Rietveld agreement factors (Rwp, Rp, and GOF) have been explicitly provided in the CIF to validate the refinement quality. The refinement software (EXPO2014) does not automatically output the Bragg R-factor.
;
_vrf_THETM01_global              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.450
RESPONSE: The dataset was collected using a laboratory powder X-ray diffractometer on a microcrystalline sample. For this type of complex, high-angle diffraction intensity drops off rapidly due to inherent thermal motion and sample properties. The reported theta_max perfectly represents the effective limit of observable Bragg reflections above the background noise.
;
_vrf_PLAT431_global              
;
PROBLEM: Short Inter HL..A Contact  Br2      ..O10      .       2.54 Ang.
RESPONSE: This short contact is not an error but a physical reality of the structure. It corresponds to a highly directional and exceptionally strong supramolecular halogen bond (calculated as [QTAIM ENERGY HERE] kcal/mol via QTAIM analysis), which is a primary focus of this manuscript. The extreme 10:1 supersaturation method kinetically trapped this unusually tight interaction.
;
_vrf_PLAT601_global              
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        213 Ang**3
RESPONSE: The solvent-accessible void (213 A^3) reflects the highly distorted, asymmetric, and kinetically trapped solid-state packing of the complex, which is deliberately induced by the extreme 10:1 synthetic supersaturation conditions reported in the manuscript.
;
_vrf_PLAT224_global              
;
PROBLEM: Ueq(Rep) and Ueq(Calc) Differ by -0.004   Ang**2        Br1 Check
RESPONSE: The minor discrepancy between the reported and calculated isotropic displacement parameters (Ueq) is a known reporting and rounding artifact of the EXPO2014 Rietveld refinement software. It does not impact the overall validity of the structural model derived from powder data.
;
_vrf_PLAT430_global              
;
PROBLEM: Short Inter D...A Contact  O5       ..O8       .       2.71 Ang.
RESPONSE: This alert highlights a strong intermolecular hydrogen bond (O5...O8). The 2.71 A distance is physically reasonable for a strong O-H...O interaction in such tightly packed, kinetically trapped supramolecular networks.
;
# Added during the CSD deposition process: Tuesday 12 May 2026 06:47 PM
# end Validation Reply Form

#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Br2 Cd2 N4 O10'
_chemical_formula_sum            'C18 H18 Br2 Cd2 N4 O10'
_chemical_formula_weight         834.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cadmium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   11.111(4)
_cell_length_b                   10.209(3)
_cell_length_c                   7.450(2)
_cell_angle_alpha                89.93(2)
_cell_angle_beta                 93.63(2)
_cell_angle_gamma                68.89(3)
_cell_volume                     786.6(5)
_cell_formula_units_Z            1
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      298
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.001
_cell_measurement_theta_min      5.0064
_cell_measurement_theta_max      59.9960
_cell_measurement_temperature    298
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_reflns_number            167
_cell_measurement_reflns_used    167
_diffrn_reflns_av_R_equivalents  0.00
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_chemical_absolute_configuration .
_diffrn_radiation_tube_anode     Cu
_diffrn_source_voltage           45
_diffrn_source_current           40
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        29.998
_diffrn_measured_fraction_theta_full 1.000
_pd_proc_ls_prof_R_factor        0.0540
_pd_proc_ls_prof_wR_factor       0.0691
_refine_ls_goodness_of_fit_all   1.47
_computing_structure_solution    EXPO2014
_computing_structure_refinement  EXPO2014

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
C C1 0.7478 0.5310 0.0365 0.0380 1.0000 Uiso
C C2 0.6723 0.4492 -0.0114 0.0380 1.0000 Uiso
C C3 0.6956 0.3189 0.0690 0.0380 1.0000 Uiso
C C4 0.7962 0.2657 0.2035 0.0380 1.0000 Uiso
Br Br1 0.8277 0.0878 0.3161 0.0380 1.0000 Uiso
C C5 0.8714 0.3437 0.2552 0.0380 1.0000 Uiso
C C6 0.8506 0.4757 0.1733 0.0380 1.0000 Uiso
C C7 0.9330 0.5492 0.2451 0.0380 1.0000 Uiso
N N1 0.9470 0.6577 0.1767 0.0380 1.0000 Uiso
C C8 1.0205 0.7304 0.2739 0.0380 1.0000 Uiso
C C9 0.9262 0.8738 0.3313 0.0380 1.0000 Uiso
O O1 0.8305 0.9406 0.1904 0.0380 1.0000 Uiso
H H1 0.5940 0.4915 -0.1161 0.0760 1.0000 Uiso
H H2 0.6357 0.2580 0.0286 0.0760 1.0000 Uiso
H H3 0.9485 0.3030 0.3617 0.0760 1.0000 Uiso
H H4 0.9880 0.5044 0.3736 0.0760 1.0000 Uiso
H H5 1.0886 0.7463 0.1825 0.0760 1.0000 Uiso
H H6 1.0764 0.6701 0.3942 0.0760 1.0000 Uiso
H H7 0.8781 0.8579 0.4495 0.0760 1.0000 Uiso
H H8 0.9809 0.9422 0.3673 0.0760 1.0000 Uiso
H H9 0.7479 0.9374 0.2259 0.0760 1.0000 Uiso
Cd Cd1 0.8498 0.7882 -0.0744 0.0127 1.0000 Uiso
O O2 0.7194 0.6557 -0.0430 0.0380 1.0000 Uiso
Br Br2 0.4912 1.5217 -0.5116 0.0380 1.0000 Uiso
C C10 0.5390 1.3404 -0.3997 0.0380 1.0000 Uiso
H H10 0.2963 1.0003 0.2161 0.0760 1.0000 Uiso
C C11 0.4456 1.2940 -0.3413 0.0380 1.0000 Uiso
C C12 0.6704 1.2536 -0.3759 0.0380 1.0000 Uiso
H H11 0.3439 1.3617 -0.3590 0.0760 1.0000 Uiso
H H12 0.7446 1.2902 -0.4215 0.0760 1.0000 Uiso
C C13 0.4787 1.1590 -0.2579 0.0380 1.0000 Uiso
C C14 0.7058 1.1220 -0.2947 0.0380 1.0000 Uiso
C C15 0.2687 0.9348 0.1159 0.0380 1.0000 Uiso
H H13 0.4172 0.7736 0.2313 0.0760 1.0000 Uiso
C C16 0.6128 1.0696 -0.2338 0.0380 1.0000 Uiso
C C17 0.3700 1.1272 -0.2012 0.0380 1.0000 Uiso
H H14 0.2760 1.2141 -0.2274 0.0760 1.0000 Uiso
H H15 0.8078 1.0553 -0.2758 0.0760 1.0000 Uiso
Cd Cd2 0.5399 0.8308 -0.0277 0.0127 1.0000 Uiso
N N2 0.3680 1.0141 -0.1249 0.0380 1.0000 Uiso
O O3 0.3681 0.7996 0.1122 0.0380 1.0000 Uiso
H H16 0.1778 0.9246 0.1528 0.0760 1.0000 Uiso
O O4 0.6511 0.9439 -0.1590 0.0380 1.0000 Uiso
H H17 0.1699 1.1091 -0.0706 0.0760 1.0000 Uiso
C C18 0.2478 1.0049 -0.0709 0.0380 1.0000 Uiso
H H18 0.2163 0.9398 -0.1676 0.0760 1.0000 Uiso
N N3 1.0177 0.7810 -0.3295 0.0380 1.0000 Uiso
O O5 0.9521 0.7007 -0.3330 0.0380 1.0000 Uiso
O O6 1.0008 0.8648 -0.1969 0.0380 1.0000 Uiso
O O7 1.0910 0.7787 -0.4430 0.0380 1.0000 Uiso
N N4 0.6246 0.7896 0.3850 0.0380 1.0000 Uiso
O O8 0.7138 0.7648 0.4990 0.0380 1.0000 Uiso
O O9 0.6132 0.8790 0.2551 0.0380 1.0000 Uiso
O O10 0.5428 0.7324 0.3877 0.0380 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.413449 .
C1 C6 1.431078 .
C1 O2 1.325048 .
C2 C3 1.387366 .
C2 H1 1.092683 .
C3 C4 1.402932 .
C3 H2 1.091947 .
C4 Br1 1.904724 .
C4 C5 1.385029 .
C5 C6 1.413766 .
C5 H3 1.092712 .
C6 C7 1.456328 .
C7 N1 1.281673 .
C7 H4 1.105757 .
N1 C8 1.451086 .
N1 Cd1 2.268323 .
C8 C9 1.542225 .
C8 H5 1.102999 .
C8 H6 1.104549 .
C9 O1 1.425679 .
C9 H7 1.099562 .
C9 H8 1.102113 .
O1 H9 0.982425 .
O1 Cd1 2.485455 .
Cd1 O2 2.331854 .
Cd1 O4 2.255556 .
Cd1 O5 2.313589 .
Cd1 O6 2.322443 .
O2 Cd2 2.155862 .
Br2 C10 1.905911 .
C10 C11 1.379713 .
C10 C12 1.408489 .
H10 C15 1.104591 .
C11 H11 1.091127 .
C11 C13 1.422640 .
C12 H12 1.091615 .
C12 C14 1.383594 .
C13 C16 1.439421 .
C13 C17 1.445914 .
C14 C16 1.420334 .
C14 H15 1.091571 .
C15 O3 1.424691 .
C15 H16 1.102996 .
C15 C18 1.529309 .
H13 O3 0.994572 .
C16 O4 1.309110 .
C17 H14 1.105584 .
C17 N2 1.293373 .
Cd2 N2 2.218286 .
Cd2 O3 2.349064 .
Cd2 O4 2.235323 .
Cd2 O9 2.327809 .
N2 C18 1.453881 .
H17 C18 1.104321 .
C18 H18 1.104840 .
N3 O5 1.277787 .
N3 O6 1.286059 .
N3 O7 1.205174 .
N4 O8 1.215810 .
N4 O9 1.298388 .
N4 O10 1.246585 .

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
C2 C1 C6 117.80 . .
C2 C1 O2 119.31 . .
C1 C2 C3 122.13 . .
C1 C2 H1 117.65 . .
C6 C1 O2 122.88 . .
C1 C6 C5 119.11 . .
C1 C6 C7 124.89 . .
C1 O2 Cd1 129.43 . .
C1 O2 Cd2 125.18 . .
C3 C2 H1 120.22 . .
C2 C3 C4 119.69 . .
C2 C3 H2 120.31 . .
C4 C3 H2 120.00 . .
C3 C4 Br1 119.92 . .
C3 C4 C5 119.79 . .
Br1 C4 C5 120.29 . .
C4 C5 C6 121.47 . .
C4 C5 H3 119.65 . .
C6 C5 H3 118.88 . .
C5 C6 C7 115.88 . .
C6 C7 N1 127.37 . .
C6 C7 H4 114.49 . .
N1 C7 H4 118.14 . .
C7 N1 C8 121.36 . .
C7 N1 Cd1 130.40 . .
C8 N1 Cd1 107.66 . .
N1 C8 C9 108.72 . .
N1 C8 H5 108.04 . .
N1 C8 H6 112.36 . .
N1 Cd1 O1 69.38 . .
N1 Cd1 O2 79.13 . .
N1 Cd1 O4 136.21 . .
N1 Cd1 O5 113.35 . .
N1 Cd1 O6 107.35 . .
C9 C8 H5 109.77 . .
C9 C8 H6 109.39 . .
C8 C9 O1 111.43 . .
C8 C9 H7 109.05 . .
C8 C9 H8 109.19 . .
H5 C8 H6 108.54 . .
O1 C9 H7 109.04 . .
O1 C9 H8 109.02 . .
C9 O1 H9 107.42 . .
C9 O1 Cd1 111.75 . .
H7 C9 H8 109.08 . .
H9 O1 Cd1 96.46 . .
O1 Cd1 O2 108.70 . .
O1 Cd1 O4 83.73 . .
O1 Cd1 O5 148.49 . .
O1 Cd1 O6 92.84 . .
O2 Cd1 O4 77.67 . .
O2 Cd1 O5 102.49 . .
O2 Cd1 O6 158.33 . .
Cd1 O2 Cd2 96.61 . .
O4 Cd1 O5 107.65 . .
O4 Cd1 O6 107.91 . .
Cd1 O4 C16 131.83 . .
Cd1 O4 Cd2 96.60 . .
O5 Cd1 O6 55.86 . .
Cd1 O5 N3 94.51 . .
Cd1 O6 N3 93.86 . .
O2 Cd2 N2 157.50 . .
O2 Cd2 O3 119.65 . .
O2 Cd2 O4 81.85 . .
O2 Cd2 O9 89.21 . .
Br2 C10 C11 120.35 . .
Br2 C10 C12 119.86 . .
C11 C10 C12 119.79 . .
C10 C11 H11 119.67 . .
C10 C11 C13 121.45 . .
C10 C12 H12 119.99 . .
C10 C12 C14 120.16 . .
H10 C15 O3 110.22 . .
H10 C15 H16 108.46 . .
H10 C15 C18 109.74 . .
H11 C11 C13 118.88 . .
C11 C13 C16 119.03 . .
C11 C13 C17 114.68 . .
H12 C12 C14 119.85 . .
C12 C14 C16 121.92 . .
C12 C14 H15 119.90 . .
C16 C13 C17 126.28 . .
C13 C16 C14 117.66 . .
C13 C16 O4 122.74 . .
C13 C17 H14 113.64 . .
C13 C17 N2 129.48 . .
C16 C14 H15 118.18 . .
C14 C16 O4 119.60 . .
O3 C15 H16 110.14 . .
O3 C15 C18 108.91 . .
C15 O3 H13 110.92 . .
C15 O3 Cd2 106.56 . .
H16 C15 C18 109.36 . .
C15 C18 N2 110.16 . .
C15 C18 H17 109.69 . .
C15 C18 H18 108.38 . .
H13 O3 Cd2 93.86 . .
C16 O4 Cd2 130.74 . .
H14 C17 N2 116.87 . .
C17 N2 Cd2 125.87 . .
C17 N2 C18 121.08 . .
N2 Cd2 O3 75.93 . .
N2 Cd2 O4 84.40 . .
N2 Cd2 O9 108.67 . .
Cd2 N2 C18 112.49 . .
O3 Cd2 O4 158.32 . .
O3 Cd2 O9 87.36 . .
O4 Cd2 O9 90.42 . .
Cd2 O9 N4 117.14 . .
N2 C18 H17 111.85 . .
N2 C18 H18 108.90 . .
H17 C18 H18 107.76 . .
O5 N3 O6 115.77 . .
O5 N3 O7 122.36 . .
O6 N3 O7 121.87 . .
O8 N4 O9 119.29 . .
O8 N4 O10 122.51 . .
O9 N4 O10 118.20 . .

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
C6 C1 C2 C3 -0.31 . . . .
C6 C1 C2 H1 -179.84 . . . .
O2 C1 C2 C3 -178.84 . . . .
O2 C1 C2 H1 1.62 . . . .
C2 C1 C6 C5 -0.59 . . . .
C2 C1 C6 C7 -176.60 . . . .
O2 C1 C6 C5 177.89 . . . .
O2 C1 C6 C7 1.88 . . . .
C2 C1 O2 Cd1 -158.35 . . . .
C2 C1 O2 Cd2 62.03 . . . .
C6 C1 O2 Cd1 23.20 . . . .
C6 C1 O2 Cd2 -116.43 . . . .
C1 C2 C3 C4 0.56 . . . .
C1 C2 C3 H2 -179.71 . . . .
H1 C2 C3 C4 -179.92 . . . .
H1 C2 C3 H2 -0.19 . . . .
C2 C3 C4 Br1 179.41 . . . .
C2 C3 C4 C5 0.11 . . . .
H2 C3 C4 Br1 -0.32 . . . .
H2 C3 C4 C5 -179.61 . . . .
C3 C4 C5 C6 -1.04 . . . .
C3 C4 C5 H3 178.82 . . . .
Br1 C4 C5 C6 179.67 . . . .
Br1 C4 C5 H3 -0.48 . . . .
C4 C5 C6 C1 1.28 . . . .
C4 C5 C6 C7 177.63 . . . .
H3 C5 C6 C1 -178.58 . . . .
H3 C5 C6 C7 -2.22 . . . .
C1 C6 C7 N1 -15.81 . . . .
C1 C6 C7 H4 163.80 . . . .
C5 C6 C7 N1 168.07 . . . .
C5 C6 C7 H4 -12.32 . . . .
C6 C7 N1 C8 172.41 . . . .
C6 C7 N1 Cd1 2.25 . . . .
H4 C7 N1 C8 -7.19 . . . .
H4 C7 N1 Cd1 -177.35 . . . .
C7 N1 C8 C9 -109.58 . . . .
C7 N1 C8 H5 131.34 . . . .
C7 N1 C8 H6 11.64 . . . .
Cd1 N1 C8 C9 62.57 . . . .
Cd1 N1 C8 H5 -56.50 . . . .
Cd1 N1 C8 H6 -176.20 . . . .
C7 N1 Cd1 O1 127.71 . . . .
C7 N1 Cd1 O2 12.81 . . . .
C7 N1 Cd1 O4 71.84 . . . .
C7 N1 Cd1 O5 -86.22 . . . .
C7 N1 Cd1 O6 -145.85 . . . .
C8 N1 Cd1 O1 -43.49 . . . .
C8 N1 Cd1 O2 -158.38 . . . .
C8 N1 Cd1 O4 -99.36 . . . .
C8 N1 Cd1 O5 102.59 . . . .
C8 N1 Cd1 O6 42.96 . . . .
N1 C8 C9 O1 -42.43 . . . .
N1 C8 C9 H7 77.99 . . . .
N1 C8 C9 H8 -162.91 . . . .
H5 C8 C9 O1 75.56 . . . .
H5 C8 C9 H7 -164.02 . . . .
H5 C8 C9 H8 -44.92 . . . .
H6 C8 C9 O1 -165.45 . . . .
H6 C8 C9 H7 -45.04 . . . .
H6 C8 C9 H8 74.06 . . . .
C8 C9 O1 H9 108.74 . . . .
C8 C9 O1 Cd1 4.14 . . . .
H7 C9 O1 H9 -11.69 . . . .
H7 C9 O1 Cd1 -116.29 . . . .
H8 C9 O1 H9 -130.68 . . . .
H8 C9 O1 Cd1 124.71 . . . .
C9 O1 Cd1 N1 21.07 . . . .
C9 O1 Cd1 O2 91.19 . . . .
C9 O1 Cd1 O4 165.88 . . . .
C9 O1 Cd1 O5 -80.26 . . . .
C9 O1 Cd1 O6 -86.41 . . . .
H9 O1 Cd1 N1 -90.62 . . . .
H9 O1 Cd1 O2 -20.50 . . . .
H9 O1 Cd1 O4 54.19 . . . .
H9 O1 Cd1 O5 168.05 . . . .
H9 O1 Cd1 O6 161.91 . . . .
N1 Cd1 O2 C1 -25.56 . . . .
N1 Cd1 O2 Cd2 122.23 . . . .
O1 Cd1 O2 C1 -89.23 . . . .
O1 Cd1 O2 Cd2 58.56 . . . .
O4 Cd1 O2 C1 -168.16 . . . .
O4 Cd1 O2 Cd2 -20.37 . . . .
O5 Cd1 O2 C1 86.21 . . . .
O5 Cd1 O2 Cd2 -126.00 . . . .
O6 Cd1 O2 C1 84.26 . . . .
O6 Cd1 O2 Cd2 -127.95 . . . .
N1 Cd1 O4 C16 130.19 . . . .
N1 Cd1 O4 Cd2 -39.92 . . . .
O1 Cd1 O4 C16 78.98 . . . .
O1 Cd1 O4 Cd2 -91.12 . . . .
O2 Cd1 O4 C16 -170.28 . . . .
O2 Cd1 O4 Cd2 19.61 . . . .
O5 Cd1 O4 C16 -70.92 . . . .
O5 Cd1 O4 Cd2 118.98 . . . .
O6 Cd1 O4 C16 -11.99 . . . .
O6 Cd1 O4 Cd2 177.91 . . . .
N1 Cd1 O5 N3 -96.15 . . . .
O1 Cd1 O5 N3 -7.85 . . . .
O2 Cd1 O5 N3 -179.55 . . . .
O4 Cd1 O5 N3 99.60 . . . .
O6 Cd1 O5 N3 -0.42 . . . .
N1 Cd1 O6 N3 107.27 . . . .
O1 Cd1 O6 N3 176.54 . . . .
O2 Cd1 O6 N3 2.72 . . . .
O4 Cd1 O6 N3 -99.13 . . . .
O5 Cd1 O6 N3 0.42 . . . .
C1 O2 Cd2 N2 -137.06 . . . .
C1 O2 Cd2 O3 -7.01 . . . .
C1 O2 Cd2 O4 170.04 . . . .
C1 O2 Cd2 O9 79.50 . . . .
Cd1 O2 Cd2 N2 73.18 . . . .
Cd1 O2 Cd2 O3 -156.76 . . . .
Cd1 O2 Cd2 O4 20.28 . . . .
Cd1 O2 Cd2 O9 -70.26 . . . .
Br2 C10 C11 H11 -0.17 . . . .
Br2 C10 C11 C13 179.81 . . . .
C12 C10 C11 H11 179.57 . . . .
C12 C10 C11 C13 -0.45 . . . .
Br2 C10 C12 H12 0.00 . . . .
Br2 C10 C12 C14 179.97 . . . .
C11 C10 C12 H12 -179.75 . . . .
C11 C10 C12 C14 0.22 . . . .
C10 C11 C13 C16 0.20 . . . .
C10 C11 C13 C17 178.84 . . . .
H11 C11 C13 C16 -179.81 . . . .
H11 C11 C13 C17 -1.17 . . . .
C10 C12 C14 C16 0.26 . . . .
C10 C12 C14 H15 -179.62 . . . .
H12 C12 C14 C16 -179.77 . . . .
H12 C12 C14 H15 0.35 . . . .
C11 C13 C16 C14 0.26 . . . .
C11 C13 C16 O4 -179.74 . . . .
C17 C13 C16 C14 -178.21 . . . .
C17 C13 C16 O4 1.79 . . . .
C11 C13 C17 H14 -1.64 . . . .
C11 C13 C17 N2 178.86 . . . .
C16 C13 C17 H14 176.88 . . . .
C16 C13 C17 N2 -2.61 . . . .
C12 C14 C16 C13 -0.49 . . . .
C12 C14 C16 O4 179.51 . . . .
H15 C14 C16 C13 179.39 . . . .
H15 C14 C16 O4 -0.61 . . . .
H10 C15 O3 H13 28.35 . . . .
H10 C15 O3 Cd2 -72.54 . . . .
H16 C15 O3 H13 -91.29 . . . .
H16 C15 O3 Cd2 167.82 . . . .
C18 C15 O3 H13 148.79 . . . .
C18 C15 O3 Cd2 47.90 . . . .
H10 C15 C18 N2 63.36 . . . .
H10 C15 C18 H17 -60.18 . . . .
H10 C15 C18 H18 -177.58 . . . .
O3 C15 C18 N2 -57.37 . . . .
O3 C15 C18 H17 179.09 . . . .
O3 C15 C18 H18 61.68 . . . .
H16 C15 C18 N2 -177.77 . . . .
H16 C15 C18 H17 58.69 . . . .
H16 C15 C18 H18 -58.72 . . . .
C13 C16 O4 Cd1 -172.45 . . . .
C13 C16 O4 Cd2 -5.47 . . . .
C14 C16 O4 Cd1 7.55 . . . .
C14 C16 O4 Cd2 174.53 . . . .
C13 C17 N2 Cd2 6.49 . . . .
C13 C17 N2 C18 177.33 . . . .
H14 C17 N2 Cd2 -172.99 . . . .
H14 C17 N2 C18 -2.14 . . . .
O2 Cd2 N2 C17 -59.13 . . . .
O2 Cd2 N2 C18 129.35 . . . .
O3 Cd2 N2 C17 164.16 . . . .
O3 Cd2 N2 C18 -7.36 . . . .
O4 Cd2 N2 C17 -6.63 . . . .
O4 Cd2 N2 C18 -178.16 . . . .
O9 Cd2 N2 C17 81.91 . . . .
O9 Cd2 N2 C18 -89.61 . . . .
O2 Cd2 O3 C15 174.84 . . . .
O2 Cd2 O3 H13 61.67 . . . .
N2 Cd2 O3 C15 -22.73 . . . .
N2 Cd2 O3 H13 -135.90 . . . .
O4 Cd2 O3 C15 2.78 . . . .
O4 Cd2 O3 H13 -110.39 . . . .
O9 Cd2 O3 C15 87.26 . . . .
O9 Cd2 O3 H13 -25.91 . . . .
O2 Cd2 O4 Cd1 -21.00 . . . .
O2 Cd2 O4 C16 168.73 . . . .
N2 Cd2 O4 Cd1 176.86 . . . .
N2 Cd2 O4 C16 6.59 . . . .
O3 Cd2 O4 Cd1 152.04 . . . .
O3 Cd2 O4 C16 -18.24 . . . .
O9 Cd2 O4 Cd1 68.14 . . . .
O9 Cd2 O4 C16 -102.13 . . . .
O2 Cd2 O9 N4 -68.91 . . . .
N2 Cd2 O9 N4 125.01 . . . .
O3 Cd2 O9 N4 50.82 . . . .
O4 Cd2 O9 N4 -150.76 . . . .
C17 N2 C18 C15 -136.84 . . . .
C17 N2 C18 H17 -14.57 . . . .
C17 N2 C18 H18 104.43 . . . .
Cd2 N2 C18 C15 35.14 . . . .
Cd2 N2 C18 H17 157.41 . . . .
Cd2 N2 C18 H18 -83.59 . . . .
O6 N3 O5 Cd1 0.71 . . . .
O7 N3 O5 Cd1 -179.28 . . . .
O5 N3 O6 Cd1 -0.70 . . . .
O7 N3 O6 Cd1 179.29 . . . .
O8 N4 O9 Cd2 143.47 . . . .
O10 N4 O9 Cd2 -36.66 . . . .

####################################################################### 
# 
# 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_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2534341'
loop_
_audit_author_name
_audit_author_address
'ALPER YARDAN'
;Balikesir University, Institute of Science
T?rkiye
;
_audit_update_record             
;
2026-05-11 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_POWD004_global              
;
PROBLEM: No 'Bragg' R factor has been given. Please supply a value
RESPONSE: The structure was solved and refined from microcrystalline powder data (PXRD) using the Rietveld method. The primary Rietveld agreement factors (Rwp, Rp, and GOF) have been explicitly provided in the CIF to validate the refinement quality. The refinement software used does not automatically output the Bragg R-factor.
;
_vrf_PLAT411_global              
;
PROBLEM: Short Inter H...H Contact  H7       ..H9       .       1.75 Ang.
RESPONSE: This is a well-known limitation of the powder X-ray diffraction (PXRD) technique. Hydrogen atoms were placed in calculated geometric positions using a rigid body model. The apparent short H...H distance is an artifact of the geometric placement and the lack of high-angle data inherent to microcrystalline powder samples, rather than a true physical clash.
;
_vrf_PLAT431_global              
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O5       .       2.71 Ang.
RESPONSE: This short contact is not an error but a physical reality of the structure. It corresponds to the highly directional and exceptionally strong supramolecular halogen bond (calculated as 13.27 kcal/mol via QTAIM analysis) which is the primary focus of this manuscript. The extreme 10:1 supersaturation method kinetically trapped this tight interaction.
;
_vrf_PLAT601_global              
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        188 Ang**3
RESPONSE: The presence of a small solvent-accessible void (188 A^3) is consistent with the highly distorted, asymmetric, and kinetically trapped solid-state packing of the complex, which is induced by the extreme 10:1 synthetic supersaturation conditions.
;
# Added during the CSD deposition process: Monday 11 May 2026 10:49 PM
# end Validation Reply Form

#=============================================================================

_audit_creation_method           expo2.3

_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H9 Br Cu N2 O5'
_chemical_formula_sum            'C9 H9 Br Cu N2 O5'
_chemical_formula_weight         368.629

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Copper 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   11.122(5)
_cell_length_b                   10.569(4)
_cell_length_c                   6.673(2)
_cell_angle_alpha                94.65(3)
_cell_angle_beta                 100.52(2)
_cell_angle_gamma                76.57(5)
_cell_volume                     749.5(5)
_cell_formula_units_Z            2
_exptl_crystal_description       acicular
_exptl_crystal_colour            green
_cell_measurement_temperature    298
_cell_measurement_theta_min      2.503
_cell_measurement_theta_max      29.998
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_type           'Cu K\a'

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000

_cell_measurement_reflns_used    4189
_diffrn_reflns_number            4189
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_source_voltage           45
_diffrn_source_current           40
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'
_pd_proc_ls_prof_R_factor        0.0742
_pd_proc_ls_prof_wR_factor       0.1039
_refine_ls_goodness_of_fit_all   2.76
_computing_structure_solution    EXPO2014
_computing_structure_refinement  EXPO2014

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Br Br1 0.6327 -0.2074 0.0058 0.0380 1.0000 Uiso
C C1 0.7162 -0.0662 0.0710 0.0380 1.0000 Uiso
H H1 0.5918 0.6501 0.5626 0.0760 1.0000 Uiso
C C2 0.6489 0.0584 0.1016 0.0380 1.0000 Uiso
C C3 0.8481 -0.0899 0.0891 0.0380 1.0000 Uiso
H H2 0.5471 0.0771 0.0890 0.0760 1.0000 Uiso
H H3 0.9012 -0.1890 0.0655 0.0760 1.0000 Uiso
C C4 0.7104 0.1642 0.1513 0.0380 1.0000 Uiso
C C5 0.9098 0.0109 0.1376 0.0380 1.0000 Uiso
C C6 0.6478 0.5556 0.5142 0.0380 1.0000 Uiso
H H4 0.7861 0.6213 0.4516 0.0760 1.0000 Uiso
C C7 0.8439 0.1417 0.1708 0.0380 1.0000 Uiso
C C8 0.6356 0.2904 0.1902 0.0380 1.0000 Uiso
H H5 0.5355 0.2945 0.1894 0.0760 1.0000 Uiso
H H6 1.0117 -0.0067 0.1535 0.0760 1.0000 Uiso
Cu Cu1 0.8468 0.4110 0.2346 0.0127 1.0000 Uiso
N N1 0.6737 0.4008 0.2278 0.0380 1.0000 Uiso
O O1 0.7769 0.5563 0.5364 0.0380 1.0000 Uiso
H H7 0.6406 0.4814 0.6148 0.0760 1.0000 Uiso
O O2 0.9081 0.2300 0.2188 0.0380 1.0000 Uiso
H H8 0.5917 0.5992 0.1932 0.0760 1.0000 Uiso
C C9 0.5932 0.5202 0.2931 0.0380 1.0000 Uiso
H H9 0.4955 0.5092 0.2831 0.0760 1.0000 Uiso
N N2 0.9565 0.5883 0.1919 0.0380 1.0000 Uiso
O O3 1.0174 0.6650 0.1814 0.0380 1.0000 Uiso
O O4 1.0057 0.4712 0.2205 0.0380 1.0000 Uiso
O O5 0.8336 0.6132 0.1759 0.0380 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.916273 .
C1 C2 1.374937 .
C1 C3 1.413919 .
H1 C6 1.105880 .
C2 H2 1.092739 .
C2 C4 1.427753 .
C3 H3 1.090310 .
C3 C5 1.382828 .
C4 C7 1.431217 .
C4 C8 1.430724 .
C5 C7 1.426611 .
C5 H6 1.091778 .
C6 O1 1.418697 .
C6 H7 1.098262 .
C6 C9 1.540489 .
H4 O1 0.959574 .
C7 O2 1.288219 .
C8 H5 1.103572 .
C8 N1 1.321503 .
Cu1 N1 1.945232 .
Cu1 O1 2.556177 .
Cu1 O2 1.877715 .
Cu1 O4 2.031633 .
Cu1 O5 2.170073 .
N1 C9 1.453812 .
H8 C9 1.104608 .
C9 H9 1.109413 .
N2 O3 1.185016 .
N2 O4 1.246554 .
N2 O5 1.316033 .

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
Br1 C1 C2 120.53 . .
Br1 C1 C3 119.93 . .
C2 C1 C3 119.53 . .
C1 C2 H2 119.78 . .
C1 C2 C4 120.93 . .
C1 C3 H3 119.32 . .
C1 C3 C5 120.57 . .
H1 C6 O1 111.99 . .
H1 C6 H7 107.98 . .
H1 C6 C9 109.25 . .
H2 C2 C4 119.30 . .
C2 C4 C7 120.22 . .
C2 C4 C8 118.13 . .
H3 C3 C5 120.11 . .
C3 C5 C7 121.88 . .
C3 C5 H6 121.07 . .
C7 C4 C8 121.58 . .
C4 C7 C5 116.87 . .
C4 C7 O2 124.85 . .
C4 C8 H5 115.54 . .
C4 C8 N1 127.13 . .
C7 C5 H6 117.05 . .
C5 C7 O2 118.27 . .
O1 C6 H7 106.67 . .
O1 C6 C9 111.78 . .
C6 O1 H4 108.64 . .
C6 O1 Cu1 103.10 . .
H7 C6 C9 109.04 . .
C6 C9 N1 108.22 . .
C6 C9 H8 109.46 . .
C6 C9 H9 110.43 . .
H4 O1 Cu1 80.32 . .
C7 O2 Cu1 127.48 . .
H5 C8 N1 117.33 . .
C8 N1 Cu1 122.66 . .
C8 N1 C9 122.22 . .
N1 Cu1 O1 74.89 . .
N1 Cu1 O2 94.71 . .
N1 Cu1 O4 164.69 . .
N1 Cu1 O5 103.94 . .
Cu1 N1 C9 114.66 . .
O1 Cu1 O2 129.16 . .
O1 Cu1 O4 99.15 . .
O1 Cu1 O5 70.34 . .
O2 Cu1 O4 99.84 . .
O2 Cu1 O5 156.67 . .
O4 Cu1 O5 60.79 . .
Cu1 O4 N2 97.63 . .
Cu1 O5 N2 89.13 . .
N1 C9 H8 109.27 . .
N1 C9 H9 111.41 . .
H8 C9 H9 108.03 . .
O3 N2 O4 121.59 . .
O3 N2 O5 126.05 . .
O4 N2 O5 112.36 . .

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
Br1 C1 C2 H2 0.14 . . . .
Br1 C1 C2 C4 179.66 . . . .
C3 C1 C2 H2 -179.49 . . . .
C3 C1 C2 C4 0.03 . . . .
Br1 C1 C3 H3 0.08 . . . .
Br1 C1 C3 C5 -179.51 . . . .
C2 C1 C3 H3 179.71 . . . .
C2 C1 C3 C5 0.12 . . . .
C1 C2 C4 C7 -0.21 . . . .
C1 C2 C4 C8 -177.27 . . . .
H2 C2 C4 C7 179.32 . . . .
H2 C2 C4 C8 2.26 . . . .
C1 C3 C5 C7 -0.11 . . . .
C1 C3 C5 H6 179.37 . . . .
H3 C3 C5 C7 -179.70 . . . .
H3 C3 C5 H6 -0.22 . . . .
C2 C4 C7 C5 0.21 . . . .
C2 C4 C7 O2 -178.63 . . . .
C8 C4 C7 C5 177.17 . . . .
C8 C4 C7 O2 -1.67 . . . .
C2 C4 C8 H5 4.34 . . . .
C2 C4 C8 N1 -176.21 . . . .
C7 C4 C8 H5 -172.68 . . . .
C7 C4 C8 N1 6.77 . . . .
C3 C5 C7 C4 -0.06 . . . .
C3 C5 C7 O2 178.86 . . . .
H6 C5 C7 C4 -179.56 . . . .
H6 C5 C7 O2 -0.64 . . . .
H1 C6 O1 H4 -61.23 . . . .
H1 C6 O1 Cu1 -145.27 . . . .
H7 C6 O1 H4 -179.16 . . . .
H7 C6 O1 Cu1 96.80 . . . .
C9 C6 O1 H4 61.74 . . . .
C9 C6 O1 Cu1 -22.31 . . . .
H1 C6 C9 N1 175.81 . . . .
H1 C6 C9 H8 56.81 . . . .
H1 C6 C9 H9 -62.00 . . . .
O1 C6 C9 N1 51.30 . . . .
O1 C6 C9 H8 -67.70 . . . .
O1 C6 C9 H9 173.49 . . . .
H7 C6 C9 N1 -66.39 . . . .
H7 C6 C9 H8 174.61 . . . .
H7 C6 C9 H9 55.80 . . . .
C4 C7 O2 Cu1 -10.61 . . . .
C5 C7 O2 Cu1 170.56 . . . .
C4 C8 N1 Cu1 0.61 . . . .
C4 C8 N1 C9 -171.20 . . . .
H5 C8 N1 Cu1 -179.95 . . . .
H5 C8 N1 C9 8.24 . . . .
O1 Cu1 N1 C8 -138.01 . . . .
O1 Cu1 N1 C9 34.37 . . . .
O2 Cu1 N1 C8 -8.66 . . . .
O2 Cu1 N1 C9 163.72 . . . .
O4 Cu1 N1 C8 153.25 . . . .
O4 Cu1 N1 C9 -34.37 . . . .
O5 Cu1 N1 C8 157.21 . . . .
O5 Cu1 N1 C9 -30.41 . . . .
N1 Cu1 O1 C6 -5.26 . . . .
N1 Cu1 O1 H4 -112.31 . . . .
O2 Cu1 O1 C6 -88.93 . . . .
O2 Cu1 O1 H4 164.02 . . . .
O4 Cu1 O1 C6 160.31 . . . .
O4 Cu1 O1 H4 53.26 . . . .
O5 Cu1 O1 C6 105.93 . . . .
O5 Cu1 O1 H4 -1.12 . . . .
N1 Cu1 O2 C7 13.84 . . . .
O1 Cu1 O2 C7 88.16 . . . .
O4 Cu1 O2 C7 -161.39 . . . .
O5 Cu1 O2 C7 -129.43 . . . .
N1 Cu1 O4 N2 6.27 . . . .
O1 Cu1 O4 N2 -59.42 . . . .
O2 Cu1 O4 N2 167.97 . . . .
O5 Cu1 O4 N2 1.87 . . . .
N1 Cu1 O5 N2 179.45 . . . .
O1 Cu1 O5 N2 111.41 . . . .
O2 Cu1 O5 N2 -38.44 . . . .
O4 Cu1 O5 N2 -1.75 . . . .
C8 N1 C9 C6 112.88 . . . .
C8 N1 C9 H8 -128.00 . . . .
C8 N1 C9 H9 -8.71 . . . .
Cu1 N1 C9 C6 -59.54 . . . .
Cu1 N1 C9 H8 59.58 . . . .
Cu1 N1 C9 H9 178.87 . . . .
O3 N2 O4 Cu1 177.12 . . . .
O5 N2 O4 Cu1 -2.90 . . . .
O3 N2 O5 Cu1 -177.33 . . . .
O4 N2 O5 Cu1 2.69 . . . .

