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

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

data_aj1
_audit_block_doi                 10.5517/ccdc.csd.cc2m1tzh
_database_code_depnum_ccdc_archive 'CCDC 2414837'
loop_
_audit_author_name
_audit_author_address
'Ajnesh Singh'
;Department of Applied Sciences and Humanities, Rajiv Gandhi Government Engineering College, Kangra
India
;
_audit_update_record             
;
2025-02-22 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'4(Br), 2(C28 H28 Br1.79 Cu2 N4.21 O8.64), 2(Cu H6 N2 O9), 2(H O0.5)'
_chemical_formula_sum            'C56 H70 Br7.58 Cu6 N12.42 O36.28'
_chemical_formula_weight         2484.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'

_cell_length_a                   17.0204(5)
_cell_length_b                   16.7422(5)
_cell_length_c                   14.6331(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.766(2)
_cell_angle_gamma                90.00
_cell_volume                     4167.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      3.236
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2445
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3075
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+3.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N4-O11 = N4-O12 = N4-O13
 1.22 with sigma of 0.007
3. Others
 Sof(N4)=Sof(O11)=Sof(O12)=Sof(O13)=0.5*(1-FVAR(2))
 Sof(Br4)=0.5*FVAR(2)
 Fixed Sof: O1W(0.25) H1A(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9C), O10(H10A), O1W(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.5000 0.14917(4) 0.0000 0.03425(17) Uani 1 2 d . . S T
Br2 Br 0.5000 0.14693(4) 0.5000 0.04002(19) Uani 1 2 d . . S T
Br3 Br 0.31715(3) 0.5000 0.08025(4) 0.03242(18) Uani 1 2 d . . S T
Br4 Br 0.68302(8) 0.5000 0.42430(9) 0.0337(4) Uani 0.786(3) 2 d A 1 S T
N4 N 0.6995(11) 0.5000 0.4411(13) 0.025(15) Uiso 0.214(3) 2 d A 2 DS T
O11 O 0.7679(12) 0.5000 0.4684(14) 0.060(7) Uiso 0.214(3) 2 d A 2 DS T
O12 O 0.6447(11) 0.5000 0.4929(13) 0.052(6) Uiso 0.214(3) 2 d A 2 DS T
O13 O 0.6848(11) 0.5000 0.3589(13) 0.035(5) Uiso 0.214(3) 2 d A 2 DS T
Cu1 Cu 0.43151(3) 0.5000 0.19951(4) 0.01915(17) Uani 1 2 d . . S T
Cu2 Cu 0.56873(3) 0.5000 0.30454(4) 0.01956(17) Uani 1 2 d . . S T
O1 O 0.39471(15) 0.41764(17) 0.28628(17) 0.0296(7) Uani 1 1 d . . . .
O2 O 0.50905(16) 0.41655(17) 0.36670(17) 0.0316(7) Uani 1 1 d A . . .
O3 O 0.49101(16) 0.41692(17) 0.13594(17) 0.0319(7) Uani 1 1 d . . . .
O4 O 0.60481(15) 0.41809(17) 0.21684(18) 0.0296(6) Uani 1 1 d A . . .
N1 N 0.33370(18) 0.2987(2) 0.3959(2) 0.0254(8) Uani 1 1 d A . . .
N2 N 0.67126(18) 0.3081(2) 0.1027(2) 0.0243(7) Uani 1 1 d A . . .
C1 C 0.4399(2) 0.3947(2) 0.3496(3) 0.0257(9) Uani 1 1 d A . . .
C2 C 0.4108(2) 0.3347(3) 0.4196(3) 0.0322(10) Uani 1 1 d . . . .
H2A H 0.4494 0.2922 0.4265 0.039 Uiso 1 1 calc A . R .
H2B H 0.4075 0.3613 0.4782 0.039 Uiso 1 1 calc . . R .
C3 C 0.3301(3) 0.2239(3) 0.3647(3) 0.0343(10) Uani 1 1 d . . . .
H3 H 0.3761 0.1956 0.3557 0.041 Uiso 1 1 calc A . R .
C4 C 0.2593(3) 0.1890(3) 0.3462(3) 0.0472(13) Uani 1 1 d A . . .
H4 H 0.2570 0.1371 0.3236 0.057 Uiso 1 1 calc . . R .
C5 C 0.1910(3) 0.2306(4) 0.3609(3) 0.0503(15) Uani 1 1 d . . . .
H5 H 0.1423 0.2071 0.3487 0.060 Uiso 1 1 calc A . R .
C6 C 0.1959(3) 0.3061(4) 0.3934(3) 0.0522(15) Uani 1 1 d A . . .
H6 H 0.1503 0.3347 0.4044 0.063 Uiso 1 1 calc . . R .
C7 C 0.2685(3) 0.3407(3) 0.4103(3) 0.0378(11) Uani 1 1 d . . . .
H7 H 0.2721 0.3930 0.4315 0.045 Uiso 1 1 calc A . R .
C8 C 0.5607(2) 0.3959(2) 0.1526(3) 0.0235(9) Uani 1 1 d A . . .
C9 C 0.5923(2) 0.3402(3) 0.0805(3) 0.0298(10) Uani 1 1 d . . . .
H9A H 0.5561 0.2959 0.0720 0.036 Uiso 1 1 calc A . R .
H9B H 0.5940 0.3688 0.0229 0.036 Uiso 1 1 calc . . R .
C10 C 0.6798(3) 0.2319(3) 0.1262(3) 0.0388(11) Uani 1 1 d . . . .
H10 H 0.6358 0.1994 0.1308 0.047 Uiso 1 1 calc A . R .
C11 C 0.7526(4) 0.2010(3) 0.1433(3) 0.0617(17) Uani 1 1 d A . . .
H11 H 0.7582 0.1479 0.1610 0.074 Uiso 1 1 calc . . R .
C12 C 0.8179(3) 0.2483(4) 0.1346(3) 0.0600(17) Uani 1 1 d . . . .
H12 H 0.8680 0.2271 0.1443 0.072 Uiso 1 1 calc A . R .
C13 C 0.8084(3) 0.3268(4) 0.1116(3) 0.0595(16) Uani 1 1 d A . . .
H13 H 0.8519 0.3599 0.1061 0.071 Uiso 1 1 calc . . R .
C14 C 0.7339(3) 0.3565(3) 0.0967(3) 0.0387(11) Uani 1 1 d . . . .
H14 H 0.7268 0.4102 0.0824 0.046 Uiso 1 1 calc A . R .
Cu3 Cu 0.56976(4) 0.0000 0.24975(5) 0.0314(2) Uani 1 2 d . . S T
N3 N 0.5055(2) 0.1506(2) 0.24924(19) 0.0368(10) Uani 1 1 d . . . .
O5 O 0.57393(16) 0.11710(17) 0.24806(18) 0.0342(7) Uani 1 1 d . . . .
O6 O 0.50270(16) 0.2241(2) 0.24862(17) 0.0544(10) Uani 1 1 d . . . .
O7 O 0.44741(18) 0.1082(2) 0.2513(2) 0.0490(9) Uani 1 1 d . . . .
O8 O 0.7058(3) 0.0000 0.2610(3) 0.0577(14) Uani 1 2 d . . S T
H8A H 0.7297 0.0000 0.2085 0.069 Uiso 1 2 d . . RS T
H8B H 0.7471 0.0000 0.2999 0.069 Uiso 1 2 d . . RS T
O9 O 0.5701(3) 0.0000 0.1165(3) 0.0472(11) Uani 1 2 d . . S T
H9C H 0.5507 -0.0411 0.0846 0.057 Uiso 1 1 d . . R .
O10 O 0.5667(2) 0.0000 0.3825(3) 0.0490(12) Uani 1 2 d . . S T
H10A H 0.5452 -0.0428 0.4093 0.059 Uiso 1 1 d . . R .
O1W O 0.2950(7) 0.0000 0.2257(9) 0.091(4) Uani 0.50 2 d . . S T
H1A H 0.3314 -0.0389 0.2299 0.109 Uiso 0.50 1 d . . R .


_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
Br3 Cu1 2.5738(8) . ?
Br4 Cu2 2.5778(17) . ?
N4 O11 1.220(7) . ?
N4 O12 1.220(7) . ?
N4 O13 1.221(7) . ?
O13 Cu2 2.106(17) . ?
Cu1 Cu2 2.7561(9) . ?
Cu1 O1 1.989(3) . ?
Cu1 O1 1.989(3) 6_565 ?
Cu1 O3 1.971(3) . ?
Cu1 O3 1.971(3) 6_565 ?
Cu2 O2 1.967(3) . ?
Cu2 O2 1.967(3) 6_565 ?
Cu2 O4 1.988(3) 6_565 ?
Cu2 O4 1.988(3) . ?
O1 C1 1.246(4) . ?
O2 C1 1.250(4) . ?
O3 C8 1.253(4) . ?
O4 C8 1.242(4) . ?
N1 C2 1.475(5) . ?
N1 C3 1.333(5) . ?
N1 C7 1.336(5) . ?
N2 C9 1.474(5) . ?
N2 C10 1.328(5) . ?
N2 C14 1.344(5) . ?
C1 C2 1.529(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.358(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.521(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.357(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(7) . ?
C14 H14 0.9300 . ?
Cu3 O5 1.962(3) 6 ?
Cu3 O5 1.962(3) . ?
Cu3 O8 2.317(5) . ?
Cu3 O9 1.949(4) . ?
Cu3 O10 1.945(4) . ?
N3 O5 1.293(4) . ?
N3 O6 1.231(5) . ?
N3 O7 1.219(4) . ?
O8 H8A 0.8799 . ?
O8 H8B 0.8900 . ?
O9 H9C 0.8900 . ?
O10 H10A 0.8990 . ?
O1W H1A 0.9000 . ?

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
O11 N4 O12 122(2) . . ?
O11 N4 O13 119.2(19) . . ?
O12 N4 O13 118(2) . . ?
N4 O13 Cu2 122.3(16) . . ?
Br3 Cu1 Cu2 171.21(3) . . ?
O1 Cu1 Br3 100.74(8) 6_565 . ?
O1 Cu1 Br3 100.74(8) . . ?
O1 Cu1 Cu2 85.53(8) 6_565 . ?
O1 Cu1 Cu2 85.53(8) . . ?
O1 Cu1 O1 87.80(16) . 6_565 ?
O3 Cu1 Br3 93.95(8) 6_565 . ?
O3 Cu1 Br3 93.95(8) . . ?
O3 Cu1 Cu2 79.87(8) . . ?
O3 Cu1 Cu2 79.87(8) 6_565 . ?
O3 Cu1 O1 89.34(12) 6_565 6_565 ?
O3 Cu1 O1 165.30(11) . 6_565 ?
O3 Cu1 O1 89.34(12) . . ?
O3 Cu1 O1 165.30(11) 6_565 . ?
O3 Cu1 O3 89.79(17) 6_565 . ?
Br4 Cu2 Cu1 171.07(4) . . ?
O13 Cu2 Br4 20.6(5) . . ?
O13 Cu2 Cu1 168.3(6) . . ?
O2 Cu2 Br4 94.32(8) 6_565 . ?
O2 Cu2 Br4 94.32(8) . . ?
O2 Cu2 O13 108.5(4) . . ?
O2 Cu2 O13 108.5(4) 6_565 . ?
O2 Cu2 Cu1 79.46(8) 6_565 . ?
O2 Cu2 Cu1 79.46(8) . . ?
O2 Cu2 O2 90.53(17) . 6_565 ?
O2 Cu2 O4 164.30(11) 6_565 . ?
O2 Cu2 O4 89.01(12) . . ?
O2 Cu2 O4 89.01(12) 6_565 6_565 ?
O2 Cu2 O4 164.30(11) . 6_565 ?
O4 Cu2 Br4 101.37(8) 6_565 . ?
O4 Cu2 Br4 101.37(8) . . ?
O4 Cu2 O13 86.5(4) 6_565 . ?
O4 Cu2 O13 86.5(4) . . ?
O4 Cu2 Cu1 85.03(8) 6_565 . ?
O4 Cu2 Cu1 85.03(8) . . ?
O4 Cu2 O4 87.21(16) 6_565 . ?
C1 O1 Cu1 119.2(2) . . ?
C1 O2 Cu2 127.7(2) . . ?
C8 O3 Cu1 127.1(2) . . ?
C8 O4 Cu2 120.2(2) . . ?
C3 N1 C2 119.7(4) . . ?
C3 N1 C7 121.2(4) . . ?
C7 N1 C2 119.0(4) . . ?
C10 N2 C9 120.0(4) . . ?
C10 N2 C14 121.0(4) . . ?
C14 N2 C9 119.0(4) . . ?
O1 C1 O2 128.0(4) . . ?
O1 C1 C2 119.7(3) . . ?
O2 C1 C2 112.3(3) . . ?
N1 C2 C1 114.5(3) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 H3 119.8 . . ?
N1 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
N1 C7 C6 119.6(5) . . ?
N1 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C9 113.0(3) . . ?
O4 C8 O3 127.6(4) . . ?
O4 C8 C9 119.3(3) . . ?
N2 C9 C8 114.3(3) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 H10 119.8 . . ?
N2 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 120.1(5) . . ?
N2 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O5 Cu3 O5 175.56(17) 6 . ?
O5 Cu3 O8 87.96(8) . . ?
O5 Cu3 O8 87.96(8) 6 . ?
O9 Cu3 O5 89.21(8) . . ?
O9 Cu3 O5 89.21(8) . 6 ?
O9 Cu3 O8 92.16(18) . . ?
O10 Cu3 O5 90.84(8) . . ?
O10 Cu3 O5 90.84(8) . 6 ?
O10 Cu3 O8 89.21(18) . . ?
O10 Cu3 O9 178.63(18) . . ?
O6 N3 O5 118.0(4) . . ?
O7 N3 O5 118.6(4) . . ?
O7 N3 O6 123.4(4) . . ?
N3 O5 Cu3 113.6(3) . . ?
Cu3 O8 H8A 115.1 . . ?
Cu3 O8 H8B 144.4 . . ?
H8A O8 H8B 100.5 . . ?
Cu3 O9 H9C 120.9 . . ?
Cu3 O10 H10A 117.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br3 Cu1 Cu2 Br4 180.0 . . . . ?
Br3 Cu1 Cu2 O13 0.000(3) . . . . ?
Br3 Cu1 Cu2 O2 133.73(9) . . . 6_565 ?
Br3 Cu1 Cu2 O2 -133.73(9) . . . . ?
Br3 Cu1 Cu2 O4 43.81(8) . . . 6_565 ?
Br3 Cu1 Cu2 O4 -43.81(8) . . . . ?
Br3 Cu1 O1 C1 172.3(3) . . . . ?
Br3 Cu1 O3 C8 169.1(3) . . . . ?
Br4 Cu2 O2 C1 169.6(3) . . . . ?
Br4 Cu2 O4 C8 173.4(3) . . . . ?
N4 O13 Cu2 Br4 0.000(2) . . . . ?
N4 O13 Cu2 Cu1 180.000(2) . . . . ?
N4 O13 Cu2 O2 -48.50(16) . . . . ?
N4 O13 Cu2 O2 48.50(16) . . . 6_565 ?
N4 O13 Cu2 O4 -136.29(9) . . . . ?
N4 O13 Cu2 O4 136.29(8) . . . 6_565 ?
O11 N4 O13 Cu2 180.000(3) . . . . ?
O12 N4 O13 Cu2 0.000(2) . . . . ?
O13 Cu2 O2 C1 -175.1(5) . . . . ?
O13 Cu2 O4 C8 -172.3(5) . . . . ?
Cu1 Cu2 O2 C1 -3.9(3) . . . . ?
Cu1 Cu2 O4 C8 -0.4(3) . . . . ?
Cu1 O1 C1 O2 -0.9(6) . . . . ?
Cu1 O1 C1 C2 176.8(3) . . . . ?
Cu1 O3 C8 O4 6.3(6) . . . . ?
Cu1 O3 C8 C9 -170.3(3) . . . . ?
Cu2 Cu1 O1 C1 -1.5(3) . . . . ?
Cu2 Cu1 O3 C8 -4.6(3) . . . . ?
Cu2 O2 C1 O1 4.4(6) . . . . ?
Cu2 O2 C1 C2 -173.5(3) . . . . ?
Cu2 O4 C8 O3 -3.1(6) . . . . ?
Cu2 O4 C8 C9 173.4(3) . . . . ?
O1 Cu1 Cu2 Br4 44.07(8) 6_565 . . . ?
O1 Cu1 Cu2 Br4 -44.07(8) . . . . ?
O1 Cu1 Cu2 O13 135.93(8) . . . . ?
O1 Cu1 Cu2 O13 -135.93(8) 6_565 . . . ?
O1 Cu1 Cu2 O2 -2.20(12) 6_565 . . 6_565 ?
O1 Cu1 Cu2 O2 2.20(12) . . . . ?
O1 Cu1 Cu2 O2 -90.33(12) . . . 6_565 ?
O1 Cu1 Cu2 O2 90.33(12) 6_565 . . . ?
O1 Cu1 Cu2 O4 179.75(9) . . . 6_565 ?
O1 Cu1 Cu2 O4 92.12(13) . . . . ?
O1 Cu1 Cu2 O4 -179.75(9) 6_565 . . . ?
O1 Cu1 Cu2 O4 -92.12(13) 6_565 . . 6_565 ?
O1 Cu1 O1 C1 -87.2(3) 6_565 . . . ?
O1 Cu1 O3 C8 -11.5(7) 6_565 . . . ?
O1 Cu1 O3 C8 -90.2(3) . . . . ?
O1 C1 C2 N1 9.8(6) . . . . ?
O2 Cu2 O2 C1 75.2(3) 6_565 . . . ?
O2 Cu2 O4 C8 79.1(3) . . . . ?
O2 Cu2 O4 C8 -9.3(6) 6_565 . . . ?
O2 C1 C2 N1 -172.1(3) . . . . ?
O3 Cu1 Cu2 Br4 134.20(9) 6_565 . . . ?
O3 Cu1 Cu2 Br4 -134.20(9) . . . . ?
O3 Cu1 Cu2 O13 45.80(9) . . . . ?
O3 Cu1 Cu2 O13 -45.80(9) 6_565 . . . ?
O3 Cu1 Cu2 O2 179.54(10) . . . 6_565 ?
O3 Cu1 Cu2 O2 87.93(14) 6_565 . . 6_565 ?
O3 Cu1 Cu2 O2 -179.54(10) 6_565 . . . ?
O3 Cu1 Cu2 O2 -87.93(14) . . . . ?
O3 Cu1 Cu2 O4 89.62(12) . . . 6_565 ?
O3 Cu1 Cu2 O4 -1.99(12) 6_565 . . 6_565 ?
O3 Cu1 Cu2 O4 1.99(12) . . . . ?
O3 Cu1 Cu2 O4 -89.62(12) 6_565 . . . ?
O3 Cu1 O1 C1 -8.2(6) 6_565 . . . ?
O3 Cu1 O1 C1 78.4(3) . . . . ?
O3 Cu1 O3 C8 75.1(3) 6_565 . . . ?
O3 C8 C9 N2 -174.2(3) . . . . ?
O4 Cu2 O2 C1 -13.0(6) 6_565 . . . ?
O4 Cu2 O2 C1 -89.1(3) . . . . ?
O4 Cu2 O4 C8 -85.6(3) 6_565 . . . ?
O4 C8 C9 N2 8.8(5) . . . . ?
N1 C3 C4 C5 -1.0(6) . . . . ?
N2 C10 C11 C12 -1.4(7) . . . . ?
C2 N1 C3 C4 177.3(4) . . . . ?
C2 N1 C7 C6 -176.3(4) . . . . ?
C3 N1 C2 C1 104.3(4) . . . . ?
C3 N1 C7 C6 0.6(6) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 N1 -1.3(7) . . . . ?
C7 N1 C2 C1 -78.8(5) . . . . ?
C7 N1 C3 C4 0.5(6) . . . . ?
C9 N2 C10 C11 177.5(4) . . . . ?
C9 N2 C14 C13 -176.0(4) . . . . ?
C10 N2 C9 C8 108.0(4) . . . . ?
C10 N2 C14 C13 2.4(6) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 N2 -1.5(7) . . . . ?
C14 N2 C9 C8 -73.6(5) . . . . ?
C14 N2 C10 C11 -0.9(6) . . . . ?
O5 Cu3 O5 N3 162(2) 6 . . . ?
O6 N3 O5 Cu3 179.8(2) . . . . ?
O7 N3 O5 Cu3 0.1(4) . . . . ?
O8 Cu3 O5 N3 -174.7(2) . . . . ?
O9 Cu3 O5 N3 93.1(2) . . . . ?
O10 Cu3 O5 N3 -85.6(2) . . . . ?


