# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl
#TrackingRef 'akr NiBS CCDC.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H28 Br Cl2 N3 Ni O4'
_chemical_formula_weight         523.92

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   10.1699(4)
_cell_length_b                   16.8523(8)
_cell_length_c                   24.8924(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.768(2)
_cell_angle_gamma                90.00
_cell_volume                     4216.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6618
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    3.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4571
_exptl_absorpt_correction_T_max  0.5766
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23444
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         28.81
_reflns_number_total             5502
_reflns_number_gt                3966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0358P)²+2.9844P] 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         5502
_refine_ls_number_parameters     305
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2153(2) 0.69425(14) 0.66680(8) 0.0308(5) Uani 1 1 d . A .
C2 C 0.1106(3) 0.72025(18) 0.69299(10) 0.0445(7) Uani 1 1 d . . .
H2 H 0.1189 0.7154 0.7306 0.053 Uiso 1 1 calc R . .
C3 C -0.0042(3) 0.75265(18) 0.66516(10) 0.0463(7) Uani 1 1 d . . .
H3 H -0.0712 0.7701 0.6839 0.056 Uiso 1 1 calc R . .
C4 C -0.0195(2) 0.75908(15) 0.60907(9) 0.0346(5) Uani 1 1 d . . .
C5 C 0.0790(2) 0.73470(14) 0.58192(9) 0.0327(5) Uani 1 1 d . . .
H5 H 0.0671 0.7389 0.5442 0.039 Uiso 1 1 calc R . .
C6 C 0.1989(2) 0.70322(13) 0.60935(8) 0.0281(5) Uani 1 1 d . . .
C7 C 0.3008(2) 0.68431(14) 0.57688(8) 0.0325(5) Uani 1 1 d . . .
H7 H 0.2822 0.6958 0.5400 0.039 Uiso 1 1 calc R . .
C8 C 0.5054(3) 0.63686(17) 0.55574(10) 0.0433(6) Uani 1 1 d . . .
H8A H 0.5775 0.6751 0.5604 0.052 Uiso 1 1 calc R . .
H8B H 0.4597 0.6404 0.5187 0.052 Uiso 1 1 calc R . .
C9 C 0.5598(3) 0.55385(17) 0.56724(10) 0.0437(6) Uani 1 1 d . A .
H9A H 0.4889 0.5155 0.5577 0.052 Uiso 1 1 calc R . .
H9B H 0.6281 0.5434 0.5449 0.052 Uiso 1 1 calc R . .
N3 N 0.8677(2) 0.45842(15) 0.62915(12) 0.0448(7) Uani 0.869(3) 1 d PDU A 1
H3B H 0.8998 0.4536 0.6647 0.054 Uiso 0.869(3) 1 calc PR A 1
H3C H 0.9255 0.4347 0.6103 0.054 Uiso 0.869(3) 1 calc PR A 1
C10 C 0.7497(3) 0.58298(19) 0.64056(14) 0.0348(7) Uani 0.869(3) 1 d PDU A 1
H10A H 0.7743 0.5815 0.6798 0.042 Uiso 0.869(3) 1 calc PR A 1
H10B H 0.7430 0.6382 0.6296 0.042 Uiso 0.869(3) 1 calc PR A 1
C11 C 0.8582(3) 0.54378(18) 0.61469(13) 0.0428(8) Uani 0.869(3) 1 d PDU A 1
H11A H 0.8388 0.5495 0.5755 0.051 Uiso 0.869(3) 1 calc PR A 1
H11B H 0.9426 0.5696 0.6271 0.051 Uiso 0.869(3) 1 calc PR A 1
C12 C 0.7372(3) 0.41731(18) 0.61756(14) 0.0452(8) Uani 0.869(3) 1 d PDU A 1
H12A H 0.7465 0.3634 0.6313 0.054 Uiso 0.869(3) 1 calc PR A 1
H12B H 0.7093 0.4147 0.5786 0.054 Uiso 0.869(3) 1 calc PR A 1
C13 C 0.6326(3) 0.45990(17) 0.64343(15) 0.0396(8) Uani 0.869(3) 1 d PDU A 1
H13A H 0.5482 0.4327 0.6340 0.047 Uiso 0.869(3) 1 calc PR A 1
H13B H 0.6568 0.4581 0.6826 0.047 Uiso 0.869(3) 1 calc PR A 1
N3' N 0.8511(14) 0.4612(8) 0.6631(9) 0.0448(7) Uani 0.131(3) 1 d PDU A 2
H3E H 0.9053 0.4456 0.6933 0.054 Uiso 0.131(3) 1 calc PR A 2
H3D H 0.8874 0.4456 0.6340 0.054 Uiso 0.131(3) 1 calc PR A 2
C10' C 0.7474(12) 0.5752(12) 0.6126(7) 0.037(5) Uani 0.131(3) 1 d PDU A 2
H10C H 0.7468 0.6324 0.6087 0.045 Uiso 0.131(3) 1 calc PR A 2
H10D H 0.7711 0.5508 0.5801 0.045 Uiso 0.131(3) 1 calc PR A 2
C11' C 0.8376(19) 0.5486(9) 0.6630(7) 0.039(4) Uani 0.131(3) 1 d PDU A 2
H11C H 0.9245 0.5730 0.6642 0.047 Uiso 0.131(3) 1 calc PR A 2
H11D H 0.8011 0.5655 0.6950 0.047 Uiso 0.131(3) 1 calc PR A 2
C12' C 0.7183(14) 0.4238(11) 0.6615(7) 0.035(4) Uani 0.131(3) 1 d PDU A 2
H12C H 0.6831 0.4355 0.6947 0.042 Uiso 0.131(3) 1 calc PR A 2
H12D H 0.7255 0.3667 0.6581 0.042 Uiso 0.131(3) 1 calc PR A 2
C13' C 0.6277(18) 0.4568(6) 0.6133(6) 0.036(5) Uani 0.131(3) 1 d PDU A 2
H13C H 0.5411 0.4315 0.6094 0.043 Uiso 0.131(3) 1 calc PR A 2
H13D H 0.6653 0.4489 0.5801 0.043 Uiso 0.131(3) 1 calc PR A 2
C14 C 0.5846(3) 0.76803(17) 0.68829(12) 0.0548(8) Uani 1 1 d . A .
H14A H 0.6590 0.7969 0.7072 0.082 Uiso 1 1 calc R . .
H14B H 0.5042 0.7862 0.7001 0.082 Uiso 1 1 calc R . .
H14C H 0.5792 0.7767 0.6499 0.082 Uiso 1 1 calc R . .
C15 C 0.2374(3) 0.4746(2) 0.66532(12) 0.0607(9) Uani 1 1 d . A .
H15A H 0.1872 0.4352 0.6431 0.091 Uiso 1 1 calc R . .
H15B H 0.1780 0.5141 0.6757 0.091 Uiso 1 1 calc R . .
H15C H 0.2847 0.4499 0.6973 0.091 Uiso 1 1 calc R . .
N1 N 0.41322(19) 0.65352(12) 0.59380(7) 0.0314(4) Uani 1 1 d . . .
N2 N 0.61689(19) 0.54437(12) 0.62554(8) 0.0366(5) Uani 1 1 d D . .
O1 O 0.32167(17) 0.66432(11) 0.69539(6) 0.0371(4) Uani 1 1 d . . .
O2 O 0.60161(17) 0.68580(10) 0.69964(6) 0.0374(4) Uani 1 1 d D . .
O3 O 0.32899(16) 0.51085(10) 0.63575(7) 0.0380(4) Uani 1 1 d . . .
H3A H 0.2970 0.5128 0.6035 0.063(10) Uiso 1 1 calc R A .
O4 O 0.1988(2) 0.50586(16) 0.53136(9) 0.0620(6) Uani 1 1 d D . .
Ni1 Ni 0.46295(3) 0.601901(18) 0.666791(11) 0.02859(8) Uani 1 1 d . A .
Cl1 Cl 0.5000 0.52902(5) 0.7500 0.03559(19) Uani 1 2 d S . .
Br1 Br -0.18003(3) 0.801306(19) 0.570965(11) 0.05113(10) Uani 1 1 d . . .
Cl3 Cl -0.0103(2) 0.37019(8) 0.54083(8) 0.0492(5) Uani 0.865(9) 1 d P B 1
Cl2 Cl 1.0000 0.46326(14) 0.7500 0.0601(8) Uani 0.748(10) 2 d SP C 1
Cl3' Cl -0.0615(15) 0.3860(6) 0.5570(5) 0.051(3) Uani 0.135(9) 1 d P B 2
Cl2' Cl 0.9543(11) 0.4476(8) 0.7342(4) 0.0601(8) Uani 0.124(5) 1 d P . 2
H2A H 0.632(3) 0.6782(18) 0.7350(5) 0.059(9) Uiso 1 1 d D . .
H4A H 0.141(3) 0.4648(14) 0.5347(15) 0.098(14) Uiso 1 1 d D . .
H4B H 0.160(3) 0.5493(13) 0.5137(14) 0.098(14) Uiso 1 1 d 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
C1 O1 1.302(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(3) . ?
C4 Br1 1.897(2) . ?
C5 C6 1.407(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(3) . ?
C7 N1 1.268(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.458(3) . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.487(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C11 1.482(4) . ?
N3 C12 1.486(4) . ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
C10 N2 1.495(3) . ?
C10 C11 1.511(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.506(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.493(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N3' C11' 1.481(10) . ?
N3' C12' 1.485(10) . ?
N3' Cl2' 1.93(2) . ?
N3' H3E 0.9000 . ?
N3' H3D 0.9000 . ?
C10' N2 1.505(9) . ?
C10' C11' 1.506(10) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' C13' 1.503(10) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' N2 1.514(9) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14 O2 1.420(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O3 1.411(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 Ni1 2.0085(18) . ?
N2 Ni1 2.222(2) . ?
O1 Ni1 1.9974(16) . ?
O2 Ni1 2.0748(17) . ?
O2 H2A 0.896(10) . ?
O3 Ni1 2.1181(16) . ?
O3 H3A 0.8200 . ?
O4 H4A 0.917(10) . ?
O4 H4B 0.910(10) . ?
Ni1 Cl1 2.3880(5) . ?
Cl1 Ni1 2.3880(5) 2_656 ?
Cl2' Cl2' 1.12(2) 2_756 ?

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
O1 C1 C2 119.6(2) . . ?
O1 C1 C6 123.4(2) . . ?
C2 C1 C6 117.0(2) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 Br1 120.65(17) . . ?
C3 C4 Br1 119.26(19) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 117.03(19) . . ?
C1 C6 C7 123.7(2) . . ?
N1 C7 C6 126.3(2) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 C9 107.9(2) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 111.1(2) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 N3 C12 112.4(2) . . ?
C11 N3 H3B 109.1 . . ?
C12 N3 H3B 109.1 . . ?
C11 N3 H3C 109.1 . . ?
C12 N3 H3C 109.1 . . ?
H3B N3 H3C 107.8 . . ?
N2 C10 C11 113.2(2) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 110.2(3) . . ?
N3 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C13 111.3(2) . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C12 112.2(3) . . ?
N2 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C11' N3' C12' 109.8(14) . . ?
C11' N3' Cl2' 99.1(12) . . ?
C12' N3' Cl2' 109.9(13) . . ?
C11' N3' H3E 109.7 . . ?
C12' N3' H3E 109.7 . . ?
Cl2' N3' H3E 12.0 . . ?
C11' N3' H3D 109.7 . . ?
C12' N3' H3D 109.7 . . ?
Cl2' N3' H3D 118.1 . . ?
H3E N3' H3D 108.2 . . ?
N2 C10' C11' 99.4(11) . . ?
N2 C10' H10C 111.9 . . ?
C11' C10' H10C 111.9 . . ?
N2 C10' H10D 111.9 . . ?
C11' C10' H10D 111.9 . . ?
H10C C10' H10D 109.6 . . ?
N3' C11' C10' 110.0(15) . . ?
N3' C11' H11C 109.7 . . ?
C10' C11' H11C 109.7 . . ?
N3' C11' H11D 109.7 . . ?
C10' C11' H11D 109.7 . . ?
H11C C11' H11D 108.2 . . ?
N3' C12' C13' 108.0(14) . . ?
N3' C12' H12C 110.1 . . ?
C13' C12' H12C 110.1 . . ?
N3' C12' H12D 110.1 . . ?
C13' C12' H12D 110.1 . . ?
H12C C12' H12D 108.4 . . ?
C12' C13' N2 104.7(11) . . ?
C12' C13' H13C 110.8 . . ?
N2 C13' H13C 110.8 . . ?
C12' C13' H13D 110.8 . . ?
N2 C13' H13D 110.8 . . ?
H13C C13' H13D 108.9 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 N1 C8 119.99(19) . . ?
C7 N1 Ni1 124.59(16) . . ?
C8 N1 Ni1 113.96(15) . . ?
C9 N2 C13 113.7(2) . . ?
C9 N2 C10 113.6(2) . . ?
C13 N2 C10 106.8(2) . . ?
C9 N2 C10' 88.8(6) . . ?
C13 N2 C10' 109.6(8) . . ?
C10 N2 C10' 27.2(7) . . ?
C9 N2 C13' 86.4(6) . . ?
C13 N2 C13' 28.7(6) . . ?
C10 N2 C13' 112.6(7) . . ?
C10' N2 C13' 101.5(11) . . ?
C9 N2 Ni1 101.90(14) . . ?
C13 N2 Ni1 109.22(16) . . ?
C10 N2 Ni1 111.60(16) . . ?
C10' N2 Ni1 130.9(9) . . ?
C13' N2 Ni1 126.6(7) . . ?
C1 O1 Ni1 126.29(14) . . ?
C14 O2 Ni1 122.14(16) . . ?
C14 O2 H2A 110(2) . . ?
Ni1 O2 H2A 114(2) . . ?
C15 O3 Ni1 124.21(16) . . ?
C15 O3 H3A 109.5 . . ?
Ni1 O3 H3A 117.7 . . ?
H4A O4 H4B 114.8(16) . . ?
O1 Ni1 N1 89.93(7) . . ?
O1 Ni1 O2 89.04(7) . . ?
N1 Ni1 O2 97.11(7) . . ?
O1 Ni1 O3 93.09(7) . . ?
N1 Ni1 O3 85.67(7) . . ?
O2 Ni1 O3 176.51(7) . . ?
O1 Ni1 N2 172.08(7) . . ?
N1 Ni1 N2 82.46(8) . . ?
O2 Ni1 N2 89.72(7) . . ?
O3 Ni1 N2 88.55(7) . . ?
O1 Ni1 Cl1 89.35(5) . . ?
N1 Ni1 Cl1 172.80(6) . . ?
O2 Ni1 Cl1 90.04(5) . . ?
O3 Ni1 Cl1 87.22(5) . . ?
N2 Ni1 Cl1 98.47(5) . . ?
Ni1 Cl1 Ni1 118.10(4) 2_656 . ?
Cl2' Cl2' N3' 156.8(14) 2_756 . ?

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
O1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 Br1 178.4(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
Br1 C4 C5 C6 179.98(18) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 C7 -175.7(2) . . . . ?
O1 C1 C6 C5 178.7(2) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
O1 C1 C6 C7 -3.6(4) . . . . ?
C2 C1 C6 C7 175.7(2) . . . . ?
C5 C6 C7 N1 -177.8(2) . . . . ?
C1 C6 C7 N1 4.4(4) . . . . ?
N1 C8 C9 N2 -53.4(3) . . . . ?
C12 N3 C11 C10 52.0(3) . . . . ?
N2 C10 C11 N3 -56.6(3) . . . . ?
C11 N3 C12 C13 -52.7(4) . . . . ?
N3 C12 C13 N2 56.9(4) . . . . ?
C12' N3' C11' C10' -59(2) . . . . ?
Cl2' N3' C11' C10' -174.5(12) . . . . ?
N2 C10' C11' N3' 70.1(18) . . . . ?
C11' N3' C12' C13' 54(2) . . . . ?
Cl2' N3' C12' C13' 162.4(11) . . . . ?
N3' C12' C13' N2 -64.0(17) . . . . ?
C6 C7 N1 C8 179.2(2) . . . . ?
C6 C7 N1 Ni1 13.8(4) . . . . ?
C9 C8 N1 C7 -133.9(2) . . . . ?
C9 C8 N1 Ni1 33.0(3) . . . . ?
C8 C9 N2 C13 161.8(2) . . . . ?
C8 C9 N2 C10 -75.8(3) . . . . ?
C8 C9 N2 C10' -87.3(9) . . . . ?
C8 C9 N2 C13' 171.1(8) . . . . ?
C8 C9 N2 Ni1 44.4(2) . . . . ?
C12 C13 N2 C9 67.7(3) . . . . ?
C12 C13 N2 C10 -58.4(3) . . . . ?
C12 C13 N2 C10' -29.9(8) . . . . ?
C12 C13 N2 C13' 48.1(15) . . . . ?
C12 C13 N2 Ni1 -179.2(2) . . . . ?
C11 C10 N2 C9 -67.3(3) . . . . ?
C11 C10 N2 C13 58.8(3) . . . . ?
C11 C10 N2 C10' -41.4(17) . . . . ?
C11 C10 N2 C13' 28.9(8) . . . . ?
C11 C10 N2 Ni1 178.1(2) . . . . ?
C11' C10' N2 C9 -163.7(12) . . . . ?
C11' C10' N2 C13 -48.9(14) . . . . ?
C11' C10' N2 C10 39.9(10) . . . . ?
C11' C10' N2 C13' -77.6(14) . . . . ?
C11' C10' N2 Ni1 91.5(14) . . . . ?
C12' C13' N2 C9 165.6(12) . . . . ?
C12' C13' N2 C13 -32.4(9) . . . . ?
C12' C13' N2 C10 51.4(14) . . . . ?
C12' C13' N2 C10' 77.5(13) . . . . ?
C12' C13' N2 Ni1 -92.3(13) . . . . ?
C2 C1 O1 Ni1 165.12(19) . . . . ?
C6 C1 O1 Ni1 -15.6(3) . . . . ?
C1 O1 Ni1 N1 24.2(2) . . . . ?
C1 O1 Ni1 O2 121.3(2) . . . . ?
C1 O1 Ni1 O3 -61.4(2) . . . . ?
C1 O1 Ni1 N2 40.3(6) . . . . ?
C1 O1 Ni1 Cl1 -148.60(19) . . . . ?
C7 N1 Ni1 O1 -23.0(2) . . . . ?
C8 N1 Ni1 O1 170.85(18) . . . . ?
C7 N1 Ni1 O2 -112.0(2) . . . . ?
C8 N1 Ni1 O2 81.83(18) . . . . ?
C7 N1 Ni1 O3 70.1(2) . . . . ?
C8 N1 Ni1 O3 -96.04(18) . . . . ?
C7 N1 Ni1 N2 159.2(2) . . . . ?
C8 N1 Ni1 N2 -6.94(17) . . . . ?
C7 N1 Ni1 Cl1 61.3(6) . . . . ?
C8 N1 Ni1 Cl1 -104.9(5) . . . . ?
C14 O2 Ni1 O1 -53.3(2) . . . . ?
C14 O2 Ni1 N1 36.6(2) . . . . ?
C14 O2 Ni1 O3 179(100) . . . . ?
C14 O2 Ni1 N2 118.9(2) . . . . ?
C14 O2 Ni1 Cl1 -142.61(19) . . . . ?
C15 O3 Ni1 O1 -47.7(2) . . . . ?
C15 O3 Ni1 N1 -137.4(2) . . . . ?
C15 O3 Ni1 O2 79.9(12) . . . . ?
C15 O3 Ni1 N2 140.1(2) . . . . ?
C15 O3 Ni1 Cl1 41.5(2) . . . . ?
C9 N2 Ni1 O1 -36.6(6) . . . . ?
C13 N2 Ni1 O1 -157.2(5) . . . . ?
C10 N2 Ni1 O1 85.0(6) . . . . ?
C10' N2 Ni1 O1 62.3(10) . . . . ?
C13' N2 Ni1 O1 -131.1(9) . . . . ?
C9 N2 Ni1 N1 -20.39(16) . . . . ?
C13 N2 Ni1 N1 -140.93(19) . . . . ?
C10 N2 Ni1 N1 101.23(19) . . . . ?
C10' N2 Ni1 N1 78.5(8) . . . . ?
C13' N2 Ni1 N1 -114.8(7) . . . . ?
C9 N2 Ni1 O2 -117.60(16) . . . . ?
C13 N2 Ni1 O2 121.86(19) . . . . ?
C10 N2 Ni1 O2 4.02(18) . . . . ?
C10' N2 Ni1 O2 -18.7(8) . . . . ?
C13' N2 Ni1 O2 148.0(7) . . . . ?
C9 N2 Ni1 O3 65.43(16) . . . . ?
C13 N2 Ni1 O3 -55.11(19) . . . . ?
C10 N2 Ni1 O3 -172.95(19) . . . . ?
C10' N2 Ni1 O3 164.4(8) . . . . ?
C13' N2 Ni1 O3 -29.0(7) . . . . ?
C9 N2 Ni1 Cl1 152.40(15) . . . . ?
C13 N2 Ni1 Cl1 31.86(19) . . . . ?
C10 N2 Ni1 Cl1 -85.98(18) . . . . ?
C10' N2 Ni1 Cl1 -108.7(8) . . . . ?
C13' N2 Ni1 Cl1 58.0(7) . . . . ?
O1 Ni1 Cl1 Ni1 -51.62(5) . . . 2_656 ?
N1 Ni1 Cl1 Ni1 -135.9(5) . . . 2_656 ?
O2 Ni1 Cl1 Ni1 37.42(5) . . . 2_656 ?
O3 Ni1 Cl1 Ni1 -144.74(5) . . . 2_656 ?
N2 Ni1 Cl1 Ni1 127.14(5) . . . 2_656 ?
C11' N3' Cl2' Cl2' -79(2) . . . 2_756 ?
C12' N3' Cl2' Cl2' 166.4(15) . . . 2_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B Cl2 0.90 2.22 3.104(3) 168.8 .
N3 H3C Cl3 0.90 2.22 3.068(4) 156.3 1_655
O3 H3A O4 0.82 1.92 2.732(3) 170.2 .
O2 H2A O1 0.896(10) 1.741(10) 2.635(2) 176(3) 2_656
O4 H4A Cl3 0.917(10) 2.240(11) 3.155(3) 176(3) .
O4 H4B Cl3 0.910(10) 2.320(16) 3.196(3) 161(3) 5_566

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.81
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.068


_database_code_depnum_ccdc_archive 'CCDC 907779'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 Br2 Cl4 Cu2 N6 O9'
_chemical_formula_weight         1019.42

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.8391(4)
_cell_length_b                   14.3968(4)
_cell_length_c                   20.2234(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6740(10)
_cell_angle_gamma                90.00
_cell_volume                     3983.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8364
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41141
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         26.98
_reflns_number_total             8638
_reflns_number_gt                5575
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_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.
 There are 7 water molecules present in the asymmetric unit. The hydrogen
 atome could be located unambiguosly for only two of them. As the Fourier
 map did not show other water hydogens, they were ignored.
;

_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)+(0.0397P)²+4.8191P] 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         8638
_refine_ls_number_parameters     456
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6780(3) -0.0347(3) 0.4929(2) 0.0322(10) Uani 1 1 d . . .
C2 C 0.6519(3) -0.1069(3) 0.4480(2) 0.0345(10) Uani 1 1 d . . .
H2 H 0.6868 -0.1623 0.4522 0.041 Uiso 1 1 calc R . .
C3 C 0.5752(3) -0.0964(3) 0.3979(2) 0.0314(10) Uani 1 1 d . . .
H3 H 0.5586 -0.1454 0.3684 0.038 Uiso 1 1 calc R . .
C4 C 0.5199(3) -0.0138(3) 0.3890(2) 0.0265(9) Uani 1 1 d . . .
C5 C 0.5470(3) 0.0587(3) 0.43569(19) 0.0276(9) Uani 1 1 d . . .
C6 C 0.6260(3) 0.0465(3) 0.4868(2) 0.0317(10) Uani 1 1 d . . .
H6 H 0.6436 0.0943 0.5171 0.038 Uiso 1 1 calc R . .
C7 C 0.4929(3) 0.1437(3) 0.4348(2) 0.0309(10) Uani 1 1 d . . .
H7 H 0.5093 0.1841 0.4706 0.037 Uiso 1 1 calc R . .
C8 C 0.3716(3) 0.2560(3) 0.3940(2) 0.0380(11) Uani 1 1 d . . .
H8A H 0.4089 0.2966 0.4266 0.046 Uiso 1 1 calc R . .
H8B H 0.3088 0.2440 0.4081 0.046 Uiso 1 1 calc R . .
C9 C 0.3572(3) 0.3009(3) 0.3262(2) 0.0341(10) Uani 1 1 d . . .
H9A H 0.3125 0.3529 0.3258 0.041 Uiso 1 1 calc R . .
H9B H 0.4192 0.3244 0.3164 0.041 Uiso 1 1 calc R . .
C10 C 0.2115(3) 0.2118(3) 0.2736(2) 0.0316(10) Uani 1 1 d . . .
H10A H 0.2019 0.1920 0.3180 0.038 Uiso 1 1 calc R . .
H10B H 0.1928 0.1607 0.2431 0.038 Uiso 1 1 calc R . .
C11 C 0.1454(3) 0.2940(3) 0.2529(2) 0.0397(11) Uani 1 1 d . . .
H11A H 0.0777 0.2745 0.2495 0.048 Uiso 1 1 calc R . .
H11B H 0.1568 0.3417 0.2870 0.048 Uiso 1 1 calc R . .
C12 C 0.2680(3) 0.3526(3) 0.1863(2) 0.0380(11) Uani 1 1 d . . .
H12A H 0.2895 0.4033 0.2165 0.046 Uiso 1 1 calc R . .
H12B H 0.2770 0.3711 0.1415 0.046 Uiso 1 1 calc R . .
C13 C 0.3294(3) 0.2667(3) 0.2068(2) 0.0359(11) Uani 1 1 d . . .
H13A H 0.3112 0.2179 0.1743 0.043 Uiso 1 1 calc R . .
H13B H 0.3977 0.2814 0.2065 0.043 Uiso 1 1 calc R . .
C14 C 0.3478(4) 0.2528(3) -0.0167(2) 0.0425(12) Uani 1 1 d . . .
C15 C 0.4012(4) 0.3309(3) 0.0031(3) 0.0576(16) Uani 1 1 d . . .
H15 H 0.3825 0.3878 -0.0166 0.069 Uiso 1 1 calc R . .
C16 C 0.4816(4) 0.3260(3) 0.0512(2) 0.0526(15) Uani 1 1 d . . .
H16 H 0.5154 0.3802 0.0648 0.063 Uiso 1 1 calc R . .
C17 C 0.5149(3) 0.2408(3) 0.0808(2) 0.0366(11) Uani 1 1 d . . .
C18 C 0.4586(3) 0.1611(3) 0.0602(2) 0.0327(10) Uani 1 1 d . . .
C19 C 0.3748(3) 0.1689(3) 0.0122(2) 0.0387(11) Uani 1 1 d . . .
H19 H 0.3370 0.1165 -0.0002 0.046 Uiso 1 1 calc R . .
C20 C 0.4823(3) 0.0699(3) 0.0865(2) 0.0334(10) Uani 1 1 d . . .
H20 H 0.4399 0.0220 0.0708 0.040 Uiso 1 1 calc R . .
C21 C 0.5681(3) -0.0486(3) 0.1521(2) 0.0357(11) Uani 1 1 d . . .
H21A H 0.6062 -0.0831 0.1239 0.043 Uiso 1 1 calc R . .
H21B H 0.5049 -0.0783 0.1502 0.043 Uiso 1 1 calc R . .
C22 C 0.6203(3) -0.0465(3) 0.2230(2) 0.0306(10) Uani 1 1 d . . .
H22A H 0.5765 -0.0237 0.2525 0.037 Uiso 1 1 calc R . .
H22B H 0.6408 -0.1087 0.2372 0.037 Uiso 1 1 calc R . .
C23 C 0.7511(3) 0.0308(3) 0.2980(2) 0.0304(10) Uani 1 1 d . . .
H23A H 0.7008 0.0531 0.3227 0.037 Uiso 1 1 calc R . .
H23B H 0.8010 0.0785 0.3000 0.037 Uiso 1 1 calc R . .
C24 C 0.7964(3) -0.0570(3) 0.3314(2) 0.0323(10) Uani 1 1 d . . .
H24A H 0.8284 -0.0422 0.3762 0.039 Uiso 1 1 calc R . .
H24B H 0.7452 -0.1019 0.3351 0.039 Uiso 1 1 calc R . .
C25 C 0.8296(3) -0.1108(3) 0.2206(2) 0.0321(10) Uani 1 1 d . . .
H25A H 0.7803 -0.1593 0.2156 0.038 Uiso 1 1 calc R . .
H25B H 0.8819 -0.1298 0.1966 0.038 Uiso 1 1 calc R . .
C26 C 0.7853(3) -0.0213(3) 0.1916(2) 0.0307(10) Uani 1 1 d . . .
H26A H 0.8365 0.0249 0.1929 0.037 Uiso 1 1 calc R . .
H26B H 0.7582 -0.0315 0.1451 0.037 Uiso 1 1 calc R . .
N1 N 0.4243(3) 0.1685(2) 0.38913(17) 0.0280(8) Uani 1 1 d . . .
N2 N 0.3170(2) 0.2324(2) 0.27413(17) 0.0279(8) Uani 1 1 d . . .
N3 N 0.1627(3) 0.3333(2) 0.18782(19) 0.0384(9) Uani 1 1 d . . .
H3A H 0.1286 0.3864 0.1801 0.046 Uiso 1 1 calc R . .
H3B H 0.1406 0.2931 0.1549 0.046 Uiso 1 1 calc R . .
N4 N 0.5559(3) 0.0487(2) 0.12907(17) 0.0300(8) Uani 1 1 d . . .
N5 N 0.7075(2) 0.0157(2) 0.22708(16) 0.0255(8) Uani 1 1 d . . .
N6 N 0.8687(3) -0.0985(2) 0.29277(18) 0.0335(9) Uani 1 1 d . . .
H6A H 0.8876 -0.1541 0.3105 0.040 Uiso 1 1 calc R . .
H6B H 0.9219 -0.0617 0.2966 0.040 Uiso 1 1 calc R . .
O1 O 0.4473(2) -0.00768(18) 0.33912(14) 0.0308(7) Uani 1 1 d . . .
O2 O 0.5946(2) 0.23989(18) 0.12492(15) 0.0404(8) Uani 1 1 d . . .
O3 O 0.9005(3) 0.1476(3) 0.0826(2) 0.0848(14) Uani 1 1 d . . .
O4 O 0.7377(4) 0.0677(4) 0.0036(3) 0.123(2) Uani 1 1 d . . .
O5 O 0.6141(4) 0.2086(4) -0.0627(3) 0.1173(19) Uani 1 1 d . . .
O6 O 0.4872(4) 0.4975(4) 0.3657(3) 0.120(2) Uani 1 1 d . . .
O7 O 0.1769(3) 0.0446(3) 0.0802(2) 0.0948(15) Uani 1 1 d . . .
O8 O 0.0905(3) 0.2225(3) 0.0771(2) 0.0632(11) Uani 1 1 d D . .
O9 O 0.5255(4) -0.2854(4) 0.1612(3) 0.1139(19) Uani 1 1 d D . .
Cl1 Cl 0.33168(9) 0.03128(7) 0.20735(6) 0.0417(3) Uani 1 1 d . . .
Cl2 Cl 0.55915(8) 0.18116(7) 0.27327(6) 0.0332(2) Uani 1 1 d . . .
Cl3 Cl 0.79704(8) 0.21499(7) 0.20115(6) 0.0410(3) Uani 1 1 d . . .
Cl4 Cl 0.04553(11) 0.02597(11) 0.29089(10) 0.0802(5) Uani 1 1 d . . .
Cu1 Cu 0.39553(4) 0.10961(3) 0.30127(2) 0.02750(13) Uani 1 1 d . . .
Cu2 Cu 0.64932(4) 0.13587(3) 0.17855(3) 0.02983(14) Uani 1 1 d . . .
Br1 Br 0.78646(4) -0.04770(3) 0.56186(3) 0.04727(15) Uani 1 1 d . . .
Br2 Br 0.23851(4) 0.26092(4) -0.08554(3) 0.05869(18) Uani 1 1 d . . .
H8C H 0.139(3) 0.182(3) 0.072(3) 0.095(17) Uiso 1 1 d D . .
H8D H 0.034(2) 0.193(4) 0.088(3) 0.095(17) Uiso 1 1 d D . .
H9C H 0.476(4) -0.269(4) 0.123(2) 0.093(17) Uiso 1 1 d D . .
H9D H 0.507(4) -0.343(3) 0.177(3) 0.093(17) Uiso 1 1 d 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
C1 C6 1.368(6) . ?
C1 C2 1.391(6) . ?
C1 Br1 1.898(4) . ?
C2 C3 1.361(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(6) . ?
C3 H3 0.9300 . ?
C4 O1 1.315(5) . ?
C4 C5 1.420(5) . ?
C5 C6 1.398(5) . ?
C5 C7 1.434(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.271(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.466(5) . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.487(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.487(5) . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.485(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.489(6) . ?
C12 C13 1.521(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.482(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.369(6) . ?
C14 C15 1.372(7) . ?
C14 Br2 1.899(4) . ?
C15 C16 1.365(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.411(6) . ?
C16 H16 0.9300 . ?
C17 O2 1.309(5) . ?
C17 C18 1.414(6) . ?
C18 C19 1.401(6) . ?
C18 C20 1.436(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.268(5) . ?
C20 H20 0.9300 . ?
C21 N4 1.478(5) . ?
C21 C22 1.506(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N5 1.494(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N5 1.486(5) . ?
C23 C24 1.523(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N6 1.485(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N6 1.488(5) . ?
C25 C26 1.508(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N5 1.480(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N1 Cu1 1.955(3) . ?
N2 Cu1 2.104(3) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 Cu2 1.964(3) . ?
N5 Cu2 2.089(3) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
O1 Cu1 1.945(3) . ?
O2 Cu2 1.935(3) . ?
O8 H8C 0.908(19) . ?
O8 H8D 0.942(19) . ?
O9 H9C 0.985(19) . ?
O9 H9D 0.942(19) . ?
Cl1 Cu1 2.2702(12) . ?
Cl2 Cu2 2.5242(12) . ?
Cl2 Cu1 2.6261(12) . ?
Cl3 Cu2 2.3246(12) . ?

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
C6 C1 C2 119.8(4) . . ?
C6 C1 Br1 119.8(3) . . ?
C2 C1 Br1 120.3(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 122.4(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O1 C4 C3 119.5(4) . . ?
O1 C4 C5 123.7(4) . . ?
C3 C4 C5 116.8(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C7 117.8(4) . . ?
C4 C5 C7 122.3(4) . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N1 C7 C5 125.5(4) . . ?
N1 C7 H7 117.3 . . ?
C5 C7 H7 117.3 . . ?
N1 C8 C9 107.8(4) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 110.2(3) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 113.4(3) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 111.8(4) . . ?
N3 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C13 110.6(3) . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 112.7(4) . . ?
N2 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 Br2 120.2(4) . . ?
C15 C14 Br2 119.8(3) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
O2 C17 C16 119.0(4) . . ?
O2 C17 C18 124.3(4) . . ?
C16 C17 C18 116.7(4) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 C20 116.7(4) . . ?
C17 C18 C20 123.2(4) . . ?
C14 C19 C18 120.7(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C18 126.0(4) . . ?
N4 C20 H20 117.0 . . ?
C18 C20 H20 117.0 . . ?
N4 C21 C22 107.2(3) . . ?
N4 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
N4 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
N5 C22 C21 109.4(3) . . ?
N5 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N5 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N5 C23 C24 112.7(3) . . ?
N5 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N5 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N6 C24 C23 111.5(3) . . ?
N6 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N6 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N6 C25 C26 110.3(3) . . ?
N6 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N5 C26 C25 113.7(3) . . ?
N5 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
N5 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C7 N1 C8 121.1(4) . . ?
C7 N1 Cu1 124.5(3) . . ?
C8 N1 Cu1 113.5(3) . . ?
C13 N2 C9 110.2(3) . . ?
C13 N2 C10 108.0(3) . . ?
C9 N2 C10 113.5(3) . . ?
C13 N2 Cu1 113.1(3) . . ?
C9 N2 Cu1 104.4(2) . . ?
C10 N2 Cu1 107.6(2) . . ?
C11 N3 C12 112.3(3) . . ?
C11 N3 H3A 109.2 . . ?
C12 N3 H3A 109.2 . . ?
C11 N3 H3B 109.2 . . ?
C12 N3 H3B 109.2 . . ?
H3A N3 H3B 107.9 . . ?
C20 N4 C21 119.0(4) . . ?
C20 N4 Cu2 126.2(3) . . ?
C21 N4 Cu2 114.2(3) . . ?
C26 N5 C23 107.5(3) . . ?
C26 N5 C22 113.5(3) . . ?
C23 N5 C22 110.3(3) . . ?
C26 N5 Cu2 109.1(2) . . ?
C23 N5 Cu2 113.8(2) . . ?
C22 N5 Cu2 102.7(2) . . ?
C24 N6 C25 112.9(3) . . ?
C24 N6 H6A 109.0 . . ?
C25 N6 H6A 109.0 . . ?
C24 N6 H6B 109.0 . . ?
C25 N6 H6B 109.0 . . ?
H6A N6 H6B 107.8 . . ?
C4 O1 Cu1 123.6(2) . . ?
C17 O2 Cu2 127.4(3) . . ?
H8C O8 H8D 113(3) . . ?
H9C O9 H9D 108(3) . . ?
Cu2 Cl2 Cu1 127.11(4) . . ?
O1 Cu1 N1 90.37(13) . . ?
O1 Cu1 N2 167.64(13) . . ?
N1 Cu1 N2 84.20(13) . . ?
O1 Cu1 Cl1 88.38(8) . . ?
N1 Cu1 Cl1 167.48(11) . . ?
N2 Cu1 Cl1 94.50(10) . . ?
O1 Cu1 Cl2 98.46(9) . . ?
N1 Cu1 Cl2 87.80(10) . . ?
N2 Cu1 Cl2 92.44(10) . . ?
Cl1 Cu1 Cl2 104.71(5) . . ?
O2 Cu2 N4 92.14(13) . . ?
O2 Cu2 N5 173.97(13) . . ?
N4 Cu2 N5 83.53(13) . . ?
O2 Cu2 Cl3 89.37(10) . . ?
N4 Cu2 Cl3 154.82(12) . . ?
N5 Cu2 Cl3 92.78(9) . . ?
O2 Cu2 Cl2 91.67(11) . . ?
N4 Cu2 Cl2 100.91(11) . . ?
N5 Cu2 Cl2 93.27(10) . . ?
Cl3 Cu2 Cl2 104.18(4) . . ?

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
C6 C1 C2 C3 0.5(7) . . . . ?
Br1 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 O1 179.3(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
O1 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
O1 C4 C5 C7 3.9(7) . . . . ?
C3 C4 C5 C7 -175.9(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
Br1 C1 C6 C5 178.8(3) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C7 C5 C6 C1 176.7(4) . . . . ?
C6 C5 C7 N1 174.2(4) . . . . ?
C4 C5 C7 N1 -9.0(7) . . . . ?
N1 C8 C9 N2 49.1(5) . . . . ?
N2 C10 C11 N3 53.6(5) . . . . ?
N3 C12 C13 N2 -57.4(5) . . . . ?
C19 C14 C15 C16 0.3(9) . . . . ?
Br2 C14 C15 C16 -178.2(5) . . . . ?
C14 C15 C16 C17 2.2(9) . . . . ?
C15 C16 C17 O2 177.4(5) . . . . ?
C15 C16 C17 C18 -2.5(8) . . . . ?
O2 C17 C18 C19 -179.4(5) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
O2 C17 C18 C20 1.0(8) . . . . ?
C16 C17 C18 C20 -179.1(5) . . . . ?
C15 C14 C19 C18 -2.2(8) . . . . ?
Br2 C14 C19 C18 176.2(4) . . . . ?
C17 C18 C19 C14 1.8(7) . . . . ?
C20 C18 C19 C14 -178.5(4) . . . . ?
C19 C18 C20 N4 178.5(5) . . . . ?
C17 C18 C20 N4 -1.8(8) . . . . ?
N4 C21 C22 N5 -48.6(5) . . . . ?
N5 C23 C24 N6 54.4(5) . . . . ?
N6 C25 C26 N5 -56.6(5) . . . . ?
C5 C7 N1 C8 178.2(4) . . . . ?
C5 C7 N1 Cu1 -13.6(6) . . . . ?
C9 C8 N1 C7 138.2(4) . . . . ?
C9 C8 N1 Cu1 -31.3(4) . . . . ?
C12 C13 N2 C9 -66.6(5) . . . . ?
C12 C13 N2 C10 58.0(4) . . . . ?
C12 C13 N2 Cu1 176.9(3) . . . . ?
C8 C9 N2 C13 -163.7(4) . . . . ?
C8 C9 N2 C10 75.0(4) . . . . ?
C8 C9 N2 Cu1 -41.8(4) . . . . ?
C11 C10 N2 C13 -56.0(5) . . . . ?
C11 C10 N2 C9 66.5(5) . . . . ?
C11 C10 N2 Cu1 -178.4(3) . . . . ?
C10 C11 N3 C12 -50.9(5) . . . . ?
C13 C12 N3 C11 52.5(5) . . . . ?
C18 C20 N4 C21 178.5(4) . . . . ?
C18 C20 N4 Cu2 7.5(7) . . . . ?
C22 C21 N4 C20 -149.4(4) . . . . ?
C22 C21 N4 Cu2 22.6(5) . . . . ?
C25 C26 N5 C23 58.7(4) . . . . ?
C25 C26 N5 C22 -63.6(4) . . . . ?
C25 C26 N5 Cu2 -177.4(3) . . . . ?
C24 C23 N5 C26 -56.8(4) . . . . ?
C24 C23 N5 C22 67.4(4) . . . . ?
C24 C23 N5 Cu2 -177.8(3) . . . . ?
C21 C22 N5 C26 -68.2(4) . . . . ?
C21 C22 N5 C23 171.1(3) . . . . ?
C21 C22 N5 Cu2 49.4(4) . . . . ?
C23 C24 N6 C25 -50.7(4) . . . . ?
C26 C25 N6 C24 51.3(5) . . . . ?
C3 C4 O1 Cu1 -157.5(3) . . . . ?
C5 C4 O1 Cu1 22.7(6) . . . . ?
C16 C17 O2 Cu2 174.0(4) . . . . ?
C18 C17 O2 Cu2 -6.1(7) . . . . ?
C4 O1 Cu1 N1 -33.0(3) . . . . ?
C4 O1 Cu1 N2 -96.8(6) . . . . ?
C4 O1 Cu1 Cl1 159.5(3) . . . . ?
C4 O1 Cu1 Cl2 54.8(3) . . . . ?
C7 N1 Cu1 O1 28.7(4) . . . . ?
C8 N1 Cu1 O1 -162.3(3) . . . . ?
C7 N1 Cu1 N2 -162.5(4) . . . . ?
C8 N1 Cu1 N2 6.6(3) . . . . ?
C7 N1 Cu1 Cl1 112.9(5) . . . . ?
C8 N1 Cu1 Cl1 -78.1(6) . . . . ?
C7 N1 Cu1 Cl2 -69.8(3) . . . . ?
C8 N1 Cu1 Cl2 99.3(3) . . . . ?
C13 N2 Cu1 O1 -156.3(5) . . . . ?
C9 N2 Cu1 O1 83.8(6) . . . . ?
C10 N2 Cu1 O1 -37.1(7) . . . . ?
C13 N2 Cu1 N1 139.3(3) . . . . ?
C9 N2 Cu1 N1 19.4(3) . . . . ?
C10 N2 Cu1 N1 -101.5(3) . . . . ?
C13 N2 Cu1 Cl1 -53.2(3) . . . . ?
C9 N2 Cu1 Cl1 -173.1(3) . . . . ?
C10 N2 Cu1 Cl1 66.0(3) . . . . ?
C13 N2 Cu1 Cl2 51.8(3) . . . . ?
C9 N2 Cu1 Cl2 -68.1(3) . . . . ?
C10 N2 Cu1 Cl2 171.0(3) . . . . ?
Cu2 Cl2 Cu1 O1 74.62(10) . . . . ?
Cu2 Cl2 Cu1 N1 164.68(11) . . . . ?
Cu2 Cl2 Cu1 N2 -111.23(11) . . . . ?
Cu2 Cl2 Cu1 Cl1 -15.92(7) . . . . ?
C17 O2 Cu2 N4 8.5(4) . . . . ?
C17 O2 Cu2 N5 52.4(15) . . . . ?
C17 O2 Cu2 Cl3 163.4(4) . . . . ?
C17 O2 Cu2 Cl2 -92.5(4) . . . . ?
C20 N4 Cu2 O2 -9.1(4) . . . . ?
C21 N4 Cu2 O2 179.5(3) . . . . ?
C20 N4 Cu2 N5 175.1(4) . . . . ?
C21 N4 Cu2 N5 3.7(3) . . . . ?
C20 N4 Cu2 Cl3 -102.2(4) . . . . ?
C21 N4 Cu2 Cl3 86.5(4) . . . . ?
C20 N4 Cu2 Cl2 83.0(4) . . . . ?
C21 N4 Cu2 Cl2 -88.3(3) . . . . ?
C26 N5 Cu2 O2 47.6(14) . . . . ?
C23 N5 Cu2 O2 167.7(12) . . . . ?
C22 N5 Cu2 O2 -73.0(14) . . . . ?
C26 N5 Cu2 N4 91.9(3) . . . . ?
C23 N5 Cu2 N4 -148.0(3) . . . . ?
C22 N5 Cu2 N4 -28.8(3) . . . . ?
C26 N5 Cu2 Cl3 -63.1(2) . . . . ?
C23 N5 Cu2 Cl3 57.0(3) . . . . ?
C22 N5 Cu2 Cl3 176.2(2) . . . . ?
C26 N5 Cu2 Cl2 -167.5(2) . . . . ?
C23 N5 Cu2 Cl2 -47.4(3) . . . . ?
C22 N5 Cu2 Cl2 71.8(2) . . . . ?
Cu1 Cl2 Cu2 O2 99.37(10) . . . . ?
Cu1 Cl2 Cu2 N4 6.87(11) . . . . ?
Cu1 Cl2 Cu2 N5 -77.16(10) . . . . ?
Cu1 Cl2 Cu2 Cl3 -170.86(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O8 0.93 2.64 3.556(6) 167.7 4_666
C10 H10B Cl1 0.97 2.85 3.462(4) 122.1 .
C11 H11A O9 0.97 2.61 3.341(8) 132.0 2
C11 H11B Cl1 0.97 2.73 3.513(5) 137.6 2
C12 H12A Cl4 0.97 2.91 3.570(5) 126.4 2
C12 H12B Br1 0.97 3.02 3.805(4) 138.7 4_565
C13 H13A Cl1 0.97 2.77 3.390(4) 122.2 .
C13 H13B Cl2 0.97 2.83 3.485(4) 126.0 .
C22 H22B Cl3 0.97 2.90 3.864(4) 171.8 2_645
C23 H23A Cl2 0.97 2.77 3.405(4) 124.0 .
C23 H23B Cl3 0.97 2.80 3.413(4) 122.0 .
C24 H24B Cl3 0.97 2.78 3.553(4) 137.7 2_645
C25 H25A Cl3 0.97 2.79 3.563(4) 136.8 2_645
C25 H25A Br2 0.97 2.99 3.499(4) 114.3 3_655
C25 H25B Cl2 0.97 2.88 3.361(4) 111.6 2_645
C26 H26A Cl3 0.97 2.80 3.410(4) 121.5 .
N3 H3A O1 0.90 1.86 2.757(4) 176.7 2
N3 H3B O8 0.90 1.91 2.808(5) 172.0 .
N6 H6A O2 0.90 2.00 2.861(4) 160.0 2_645
N6 H6B Cl4 0.90 2.14 3.038(4) 172.1 1_655
O8 H8C O7 0.908(19) 2.04(4) 2.823(6) 143(5) .
O8 H8D O3 0.942(19) 1.95(3) 2.860(6) 163(6) 1_455
O9 H9C O5 0.985(19) 1.82(2) 2.786(8) 165(6) 3_655
O9 H9D Cl4 0.942(19) 2.15(2) 3.094(6) 175(5) 2_545

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 952060'
