# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1051665'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Br8 Cu10 N4 O9'
_chemical_formula_weight         2083.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   7.98780(10)
_cell_length_b                   33.9352(6)
_cell_length_c                   39.1992(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10625.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7027
_cell_measurement_theta_min      2.2524
_cell_measurement_theta_max      74.3462

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7920
_exptl_absorpt_coefficient_mu    11.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9896
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         74.51
_reflns_number_total             2692
_reflns_number_gt                2672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+855.8244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2692
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20497(12) 0.40618(3) 0.35066(2) 0.0066(3) Uani 1 1 d . . .
Cu2 Cu 1.3750 0.3750 0.08823(6) 0.0480(7) Uani 1 2 d S . .
Cu3 Cu 0.8750 0.3750 0.09028(6) 0.0460(6) Uani 1 2 d S . .
Br2 Br 1.12251(10) 0.37511(2) 0.05152(2) 0.0197(3) Uani 1 1 d . . .
Br3 Br 0.87661(11) 0.43793(3) 0.12546(2) 0.0213(3) Uani 1 1 d . . .
Cu4 Cu 0.6275(5) 0.41224(13) 0.14303(12) 0.0148(9) Uani 0.25 1 d P . .
Cu5 Cu 1.1257(6) 0.41064(15) 0.14230(14) 0.0228(11) Uani 0.25 1 d P . .
C1 C 0.7919(9) 0.5810(2) 0.16421(18) 0.0140(14) Uani 1 1 d . . .
C2 C 0.6425(10) 0.5188(2) 0.1809(2) 0.0191(16) Uani 1 1 d . . .
H2A H 0.6590 0.5088 0.1591 0.023 Uiso 1 1 calc R . .
C3 C 0.5584(11) 0.4962(2) 0.2053(2) 0.0193(16) Uani 1 1 d . . .
H3A H 0.5183 0.4714 0.1996 0.023 Uiso 1 1 calc R . .
C4 C 0.5341(9) 0.5109(2) 0.23826(19) 0.0135(14) Uani 1 1 d . . .
C5 C 0.5975(10) 0.5482(2) 0.24656(19) 0.0170(15) Uani 1 1 d . . .
H5A H 0.5844 0.5580 0.2686 0.020 Uiso 1 1 calc R . .
C6 C 0.6802(10) 0.5709(2) 0.2220(2) 0.0170(15) Uani 1 1 d . . .
H6A H 0.7205 0.5958 0.2276 0.020 Uiso 1 1 calc R . .
C7 C 0.7019(9) 0.5563(2) 0.1895(2) 0.0136(14) Uani 1 1 d . . .
C8 C 0.3076(10) 0.4279(2) 0.28257(19) 0.0147(14) Uani 1 1 d . . .
H8A H 0.2666 0.4030 0.2773 0.018 Uiso 1 1 calc R . .
C9 C 0.3862(9) 0.4490(2) 0.2574(2) 0.0151(15) Uani 1 1 d . . .
H9A H 0.3995 0.4382 0.2357 0.018 Uiso 1 1 calc R . .
C10 C 0.4461(9) 0.4868(2) 0.26439(18) 0.0114(13) Uani 1 1 d . . .
C11 C 0.4196(11) 0.5017(2) 0.2975(2) 0.0198(16) Uani 1 1 d . . .
H11A H 0.4544 0.5271 0.3031 0.024 Uiso 1 1 calc R . .
C12 C 0.3418(11) 0.4785(2) 0.3214(2) 0.0204(16) Uani 1 1 d . . .
H12A H 0.3263 0.4885 0.3432 0.025 Uiso 1 1 calc R . .
N N 0.2869(8) 0.44167(18) 0.31451(16) 0.0138(12) Uani 1 1 d . . .
O1 O 0.3750 0.3750 0.3750 0.012(2) Uani 1 4 d S . .
O2 O 0.8281(7) 0.61582(16) 0.17318(15) 0.0177(11) Uani 1 1 d . . .
O3 O 0.8304(7) 0.56559(16) 0.13569(14) 0.0175(11) Uani 1 1 d . . .


_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
Cu1 O2 1.943(5) 22 ?
Cu1 O3 1.948(6) 19_566 ?
Cu1 O1 1.9684(10) . ?
Cu1 N 1.972(6) . ?
Cu1 Cu1 2.8495(19) 4 ?
Cu2 Cu4 2.458(4) 11_654 ?
Cu2 Cu4 2.458(4) 12_554 ?
Cu2 Cu5 2.461(5) 12_554 ?
Cu2 Cu5 2.461(5) 11_654 ?
Cu2 Br2 2.4776(16) 2_755 ?
Cu2 Br2 2.4776(16) . ?
Cu2 Br3 2.5666(16) 11_654 ?
Cu2 Br3 2.5666(16) 12_554 ?
Cu2 Cu3 2.802(4) 11_654 ?
Cu3 Cu5 2.428(5) 11_654 ?
Cu3 Cu5 2.428(5) 12_454 ?
Cu3 Cu4 2.469(4) 12_554 ?
Cu3 Cu4 2.469(4) 11_554 ?
Cu3 Br2 2.4935(17) 2_655 ?
Cu3 Br2 2.4935(17) . ?
Cu3 Br3 2.5421(16) . ?
Cu3 Br3 2.5421(16) 2_655 ?
Cu3 Cu2 2.802(4) 11_654 ?
Br2 Cu5 2.511(5) 11_654 ?
Br2 Cu4 2.517(5) 12_554 ?
Br3 Cu4 2.279(4) . ?
Br3 Cu5 2.292(5) . ?
Br3 Cu5 2.293(5) 11_654 ?
Br3 Cu4 2.325(4) 11_554 ?
Br3 Cu2 2.5666(16) 11_654 ?
Cu4 Cu4 1.414(9) 11_554 ?
Cu4 Br3 2.325(4) 11_554 ?
Cu4 Cu2 2.458(4) 11_654 ?
Cu4 Cu3 2.469(4) 11_554 ?
Cu4 Cu5 2.473(7) 2_655 ?
Cu4 Br2 2.517(5) 12_454 ?
Cu4 Cu5 2.834(7) 12_454 ?
Cu5 Cu5 1.356(11) 11_654 ?
Cu5 Br3 2.293(5) 11_654 ?
Cu5 Cu3 2.428(5) 11_654 ?
Cu5 Cu2 2.461(5) 11_654 ?
Cu5 Cu4 2.473(7) 2_655 ?
Cu5 Br2 2.511(5) 11_654 ?
Cu5 Cu4 2.834(7) 12_554 ?
C1 O2 1.266(9) . ?
C1 O3 1.272(9) . ?
C1 C7 1.483(10) . ?
C2 C3 1.394(11) . ?
C2 C7 1.400(10) . ?
C3 C4 1.399(10) . ?
C4 C5 1.401(10) . ?
C4 C10 1.487(10) . ?
C5 C6 1.398(11) . ?
C6 C7 1.380(10) . ?
C8 N 1.346(10) . ?
C8 C9 1.372(10) . ?
C9 C10 1.397(11) . ?
C10 C11 1.408(10) . ?
C11 C12 1.374(11) . ?
C12 N 1.351(10) . ?
O1 Cu1 1.9684(10) 2 ?
O1 Cu1 1.9684(10) 3 ?
O1 Cu1 1.9684(10) 4 ?
O2 Cu1 1.943(5) 26_665 ?
O3 Cu1 1.948(6) 27_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 114.8(3) 22 19_566 ?
O2 Cu1 O1 102.37(16) 22 . ?
O3 Cu1 O1 105.97(16) 19_566 . ?
O2 Cu1 N 105.0(3) 22 . ?
O3 Cu1 N 112.1(2) 19_566 . ?
O1 Cu1 N 116.59(19) . . ?
O2 Cu1 Cu1 78.39(17) 22 4 ?
O3 Cu1 Cu1 83.86(16) 19_566 4 ?
O1 Cu1 Cu1 43.63(3) . 4 ?
N Cu1 Cu1 159.23(18) . 4 ?
Cu4 Cu2 Cu4 145.2(2) 11_654 12_554 ?
Cu4 Cu2 Cu5 60.37(16) 11_654 12_554 ?
Cu4 Cu2 Cu5 108.00(17) 12_554 12_554 ?
Cu4 Cu2 Cu5 108.00(17) 11_654 11_654 ?
Cu4 Cu2 Cu5 60.37(16) 12_554 11_654 ?
Cu5 Cu2 Cu5 143.9(3) 12_554 11_654 ?
Cu4 Cu2 Br2 61.30(11) 11_654 2_755 ?
Cu4 Cu2 Br2 145.82(12) 12_554 2_755 ?
Cu5 Cu2 Br2 61.12(13) 12_554 2_755 ?
Cu5 Cu2 Br2 147.50(14) 11_654 2_755 ?
Cu4 Cu2 Br2 145.82(12) 11_654 . ?
Cu4 Cu2 Br2 61.30(11) 12_554 . ?
Cu5 Cu2 Br2 147.50(14) 12_554 . ?
Cu5 Cu2 Br2 61.12(13) 11_654 . ?
Br2 Cu2 Br2 108.99(10) 2_755 . ?
Cu4 Cu2 Br3 53.88(11) 11_654 11_654 ?
Cu4 Cu2 Br3 104.95(12) 12_554 11_654 ?
Cu5 Cu2 Br3 103.95(14) 12_554 11_654 ?
Cu5 Cu2 Br3 54.19(12) 11_654 11_654 ?
Br2 Cu2 Br3 109.12(3) 2_755 11_654 ?
Br2 Cu2 Br3 108.47(3) . 11_654 ?
Cu4 Cu2 Br3 104.95(12) 11_654 12_554 ?
Cu4 Cu2 Br3 53.88(11) 12_554 12_554 ?
Cu5 Cu2 Br3 54.19(12) 12_554 12_554 ?
Cu5 Cu2 Br3 103.95(14) 11_654 12_554 ?
Br2 Cu2 Br3 108.47(3) 2_755 12_554 ?
Br2 Cu2 Br3 109.12(3) . 12_554 ?
Br3 Cu2 Br3 112.63(10) 11_654 12_554 ?
Cu4 Cu2 Cu3 72.61(12) 11_654 11_654 ?
Cu4 Cu2 Cu3 72.61(12) 12_554 11_654 ?
Cu5 Cu2 Cu3 71.93(14) 12_554 11_654 ?
Cu5 Cu2 Cu3 71.93(14) 11_654 11_654 ?
Br2 Cu2 Cu3 125.51(5) 2_755 11_654 ?
Br2 Cu2 Cu3 125.51(5) . 11_654 ?
Br3 Cu2 Cu3 56.32(5) 11_654 11_654 ?
Br3 Cu2 Cu3 56.32(5) 12_554 11_654 ?
Cu5 Cu3 Cu5 147.3(3) 11_654 12_454 ?
Cu5 Cu3 Cu4 60.67(16) 11_654 12_554 ?
Cu5 Cu3 Cu4 109.93(17) 12_454 12_554 ?
Cu5 Cu3 Cu4 109.93(17) 11_654 11_554 ?
Cu5 Cu3 Cu4 60.67(16) 12_454 11_554 ?
Cu4 Cu3 Cu4 149.3(2) 12_554 11_554 ?
Cu5 Cu3 Br2 145.34(14) 11_654 2_655 ?
Cu5 Cu3 Br2 61.33(13) 12_454 2_655 ?
Cu4 Cu3 Br2 143.96(12) 12_554 2_655 ?
Cu4 Cu3 Br2 60.95(11) 11_554 2_655 ?
Cu5 Cu3 Br2 61.33(13) 11_654 . ?
Cu5 Cu3 Br2 145.34(14) 12_454 . ?
Cu4 Cu3 Br2 60.95(11) 12_554 . ?
Cu4 Cu3 Br2 143.96(12) 11_554 . ?
Br2 Cu3 Br2 104.91(10) 2_655 . ?
Cu5 Cu3 Br3 54.89(12) 11_654 . ?
Cu5 Cu3 Br3 105.67(14) 12_454 . ?
Cu4 Cu3 Br3 106.39(12) 12_554 . ?
Cu4 Cu3 Br3 55.27(11) 11_554 . ?
Br2 Cu3 Br3 109.62(3) 2_655 . ?
Br2 Cu3 Br3 108.98(3) . . ?
Cu5 Cu3 Br3 105.67(14) 11_654 2_655 ?
Cu5 Cu3 Br3 54.89(12) 12_454 2_655 ?
Cu4 Cu3 Br3 55.27(11) 12_554 2_655 ?
Cu4 Cu3 Br3 106.39(12) 11_554 2_655 ?
Br2 Cu3 Br3 108.98(3) 2_655 2_655 ?
Br2 Cu3 Br3 109.62(3) . 2_655 ?
Br3 Cu3 Br3 114.30(10) . 2_655 ?
Cu5 Cu3 Cu2 73.67(14) 11_654 11_654 ?
Cu5 Cu3 Cu2 73.67(14) 12_454 11_654 ?
Cu4 Cu3 Cu2 74.63(12) 12_554 11_654 ?
Cu4 Cu3 Cu2 74.63(12) 11_554 11_654 ?
Br2 Cu3 Cu2 127.54(5) 2_655 11_654 ?
Br2 Cu3 Cu2 127.54(5) . 11_654 ?
Br3 Cu3 Cu2 57.15(5) . 11_654 ?
Br3 Cu3 Cu2 57.15(5) 2_655 11_654 ?
Cu2 Br2 Cu3 106.95(8) . . ?
Cu2 Br2 Cu5 59.11(12) . 11_654 ?
Cu3 Br2 Cu5 58.05(12) . 11_654 ?
Cu2 Br2 Cu4 58.97(11) . 12_554 ?
Cu3 Br2 Cu4 59.04(11) . 12_554 ?
Cu5 Br2 Cu4 58.94(17) 11_654 12_554 ?
Cu4 Br3 Cu5 121.08(18) . . ?
Cu4 Br3 Cu5 133.68(18) . 11_654 ?
Cu5 Br3 Cu5 34.4(3) . 11_654 ?
Cu4 Br3 Cu4 35.8(2) . 11_554 ?
Cu5 Br3 Cu4 134.12(18) . 11_554 ?
Cu5 Br3 Cu4 120.49(18) 11_654 11_554 ?
Cu4 Br3 Cu3 80.68(12) . . ?
Cu5 Br3 Cu3 79.70(14) . . ?
Cu5 Br3 Cu3 60.02(13) 11_654 . ?
Cu4 Br3 Cu3 60.76(11) 11_554 . ?
Cu4 Br3 Cu2 60.63(11) . 11_654 ?
Cu5 Br3 Cu2 60.54(13) . 11_654 ?
Cu5 Br3 Cu2 80.60(14) 11_654 11_654 ?
Cu4 Br3 Cu2 81.75(12) 11_554 11_654 ?
Cu3 Br3 Cu2 66.53(7) . 11_654 ?
Cu4 Cu4 Br3 73.9(3) 11_554 . ?
Cu4 Cu4 Br3 70.3(3) 11_554 11_554 ?
Br3 Cu4 Br3 121.6(2) . 11_554 ?
Cu4 Cu4 Cu2 108.8(3) 11_554 11_654 ?
Br3 Cu4 Cu2 65.48(12) . 11_654 ?
Br3 Cu4 Cu2 171.1(2) 11_554 11_654 ?
Cu4 Cu4 Cu3 104.0(3) 11_554 11_554 ?
Br3 Cu4 Cu3 171.6(2) . 11_554 ?
Br3 Cu4 Cu3 63.97(11) 11_554 11_554 ?
Cu2 Cu4 Cu3 108.34(17) 11_654 11_554 ?
Cu4 Cu4 Cu5 89.32(16) 11_554 2_655 ?
Br3 Cu4 Cu5 112.8(2) . 2_655 ?
Br3 Cu4 Cu5 111.2(2) 11_554 2_655 ?
Cu2 Cu4 Cu5 59.86(16) 11_654 2_655 ?
Cu3 Cu4 Cu5 58.86(16) 11_554 2_655 ?
Cu4 Cu4 Br2 149.65(11) 11_554 12_454 ?
Br3 Cu4 Br2 117.89(18) . 12_454 ?
Br3 Cu4 Br2 116.37(18) 11_554 12_454 ?
Cu2 Cu4 Br2 59.72(11) 11_654 12_454 ?
Cu3 Cu4 Br2 60.02(12) 11_554 12_454 ?
Cu5 Cu4 Br2 60.41(16) 2_655 12_454 ?
Cu4 Cu4 Cu5 60.75(15) 11_554 12_454 ?
Br3 Cu4 Cu5 101.00(19) . 12_454 ?
Br3 Cu4 Cu5 99.81(18) 11_554 12_454 ?
Cu2 Cu4 Cu5 72.65(16) 11_654 12_454 ?
Cu3 Cu4 Cu5 71.25(16) 11_554 12_454 ?
Cu5 Cu4 Cu5 28.6(2) 2_655 12_454 ?
Br2 Cu4 Cu5 89.00(18) 12_454 12_454 ?
Cu5 Cu5 Br3 72.9(4) 11_654 . ?
Cu5 Cu5 Br3 72.7(4) 11_654 11_654 ?
Br3 Cu5 Br3 119.9(2) . 11_654 ?
Cu5 Cu5 Cu3 106.7(4) 11_654 11_654 ?
Br3 Cu5 Cu3 173.9(2) . 11_654 ?
Br3 Cu5 Cu3 65.08(13) 11_654 11_654 ?
Cu5 Cu5 Cu2 107.7(4) 11_654 11_654 ?
Br3 Cu5 Cu2 65.27(13) . 11_654 ?
Br3 Cu5 Cu2 174.2(2) 11_654 11_654 ?
Cu3 Cu5 Cu2 109.6(2) 11_654 11_654 ?
Cu5 Cu5 Cu4 90.66(16) 11_654 2_655 ?
Br3 Cu5 Cu4 113.5(2) . 2_655 ?
Br3 Cu5 Cu4 114.6(2) 11_654 2_655 ?
Cu3 Cu5 Cu4 60.47(16) 11_654 2_655 ?
Cu2 Cu5 Cu4 59.77(16) 11_654 2_655 ?
Cu5 Cu5 Br2 151.30(12) 11_654 11_654 ?
Br3 Cu5 Br2 116.9(2) . 11_654 ?
Br3 Cu5 Br2 117.1(2) 11_654 11_654 ?
Cu3 Cu5 Br2 60.62(13) 11_654 11_654 ?
Cu2 Cu5 Br2 59.78(13) 11_654 11_654 ?
Cu4 Cu5 Br2 60.65(16) 2_655 11_654 ?
Cu5 Cu5 Cu4 60.75(15) 11_654 12_554 ?
Br3 Cu5 Cu4 102.5(2) . 12_554 ?
Br3 Cu5 Cu4 101.5(2) 11_654 12_554 ?
Cu3 Cu5 Cu4 72.45(16) 11_654 12_554 ?
Cu2 Cu5 Cu4 74.16(16) 11_654 12_554 ?
Cu4 Cu5 Cu4 29.9(2) 2_655 12_554 ?
Br2 Cu5 Cu4 90.55(19) 11_654 12_554 ?
O2 C1 O3 125.0(7) . . ?
O2 C1 C7 116.9(7) . . ?
O3 C1 C7 118.1(7) . . ?
C3 C2 C7 119.9(8) . . ?
C2 C3 C4 120.3(7) . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 C10 120.4(7) . . ?
C5 C4 C10 120.5(7) . . ?
C6 C5 C4 120.5(7) . . ?
C7 C6 C5 119.9(7) . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 C1 118.4(7) . . ?
C2 C7 C1 121.3(7) . . ?
N C8 C9 123.0(7) . . ?
C8 C9 C10 119.6(7) . . ?
C9 C10 C11 117.4(7) . . ?
C9 C10 C4 122.1(7) . . ?
C11 C10 C4 120.6(7) . . ?
C12 C11 C10 119.3(7) . . ?
N C12 C11 122.8(8) . . ?
C8 N C12 117.8(7) . . ?
C8 N Cu1 119.8(5) . . ?
C12 N Cu1 121.9(5) . . ?
Cu1 O1 Cu1 122.00(6) 2 . ?
Cu1 O1 Cu1 92.74(6) 2 3 ?
Cu1 O1 Cu1 114.98(6) . 3 ?
Cu1 O1 Cu1 114.98(6) 2 4 ?
Cu1 O1 Cu1 92.74(6) . 4 ?
Cu1 O1 Cu1 122.00(6) 3 4 ?
C1 O2 Cu1 130.0(5) . 26_665 ?
C1 O3 Cu1 122.7(5) . 27_665 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        74.51
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.216
