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

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#
#                 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
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#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_complex_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Cl8 Cu2 N12 O4'
_chemical_formula_sum            'C52 H48 Cl8 Cu2 N12 O4'
_chemical_formula_weight         1315.70

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   12.946(2)
_cell_length_b                   13.680(2)
_cell_length_c                   19.492(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.307(2)
_cell_angle_gamma                90.00
_cell_volume                     3146.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5735
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      26.857

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17043
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5553
_reflns_number_gt                4217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BRUKER 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0899P)²+2.2676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5553
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cu1 Cu 0.83474(3) 0.25195(3) 0.72044(2) 0.03897(17) Uani 1 1 d . . .
C1 C 0.8658(3) 0.4253(3) 0.6445(2) 0.0418(8) Uani 1 1 d . . .
C2 C 0.8499(3) 0.4937(3) 0.6946(2) 0.0450(8) Uani 1 1 d . . .
C3 C 0.8501(4) 0.5936(3) 0.6830(2) 0.0581(11) Uani 1 1 d . . .
H3 H 0.8386 0.6364 0.7162 0.070 Uiso 1 1 calc R . .
C4 C 0.8673(4) 0.6302(3) 0.6229(2) 0.0568(10) Uani 1 1 d . . .
C5 C 0.8857(3) 0.5682(3) 0.5736(2) 0.0532(10) Uani 1 1 d . . .
H5 H 0.8987 0.5933 0.5335 0.064 Uiso 1 1 calc R . .
C6 C 0.8847(3) 0.4695(3) 0.5837(2) 0.0468(9) Uani 1 1 d . . .
C7 C 0.8309(3) 0.4601(3) 0.7594(2) 0.0472(9) Uani 1 1 d . . .
H7 H 0.8248 0.5085 0.7911 0.057 Uiso 1 1 calc R . .
C8 C 0.7980(3) 0.3614(3) 0.8457(2) 0.0446(8) Uani 1 1 d . . .
H8A H 0.8058 0.4245 0.8700 0.054 Uiso 1 1 calc R . .
H8B H 0.8530 0.3173 0.8809 0.054 Uiso 1 1 calc R . .
C9 C 0.6796(3) 0.3222(3) 0.8255(2) 0.0471(9) Uani 1 1 d . . .
H9A H 0.6724 0.2589 0.8015 0.056 Uiso 1 1 calc R . .
H9B H 0.6250 0.3660 0.7896 0.056 Uiso 1 1 calc R . .
C10 C 0.6525(3) 0.3118(3) 0.8939(2) 0.0495(9) Uani 1 1 d . . .
H10A H 0.7139 0.2776 0.9335 0.059 Uiso 1 1 calc R . .
H10B H 0.6457 0.3761 0.9126 0.059 Uiso 1 1 calc R . .
C11 C 0.4446(3) 0.2953(3) 0.8650(2) 0.0481(9) Uani 1 1 d . . .
H11 H 0.4326 0.3605 0.8730 0.058 Uiso 1 1 calc R . .
C12 C 0.4170(3) 0.1445(3) 0.8376(2) 0.0540(10) Uani 1 1 d . . .
H12 H 0.3814 0.0842 0.8231 0.065 Uiso 1 1 calc R . .
C13 C 0.5295(3) 0.1611(3) 0.8564(2) 0.0548(10) Uani 1 1 d . . .
H13 H 0.5832 0.1158 0.8567 0.066 Uiso 1 1 calc R . .
C14 C 0.8581(3) 0.0809(3) 0.81481(18) 0.0393(8) Uani 1 1 d . . .
C15 C 0.8572(3) 0.0119(3) 0.75967(19) 0.0421(8) Uani 1 1 d . . .
C16 C 0.8536(3) -0.0872(3) 0.7709(2) 0.0528(9) Uani 1 1 d . . .
H16 H 0.8515 -0.1303 0.7334 0.063 Uiso 1 1 calc R . .
C17 C 0.8531(4) -0.1233(3) 0.8367(2) 0.0558(10) Uani 1 1 d . . .
C18 C 0.8611(3) -0.0593(3) 0.8938(2) 0.0502(9) Uani 1 1 d . . .
H18 H 0.8652 -0.0834 0.9395 0.060 Uiso 1 1 calc R . .
C19 C 0.8628(3) 0.0387(3) 0.88307(19) 0.0468(9) Uani 1 1 d . . .
C20 C 0.8618(3) 0.0444(3) 0.68980(19) 0.0433(8) Uani 1 1 d . . .
H20 H 0.8680 -0.0044 0.6585 0.052 Uiso 1 1 calc R . .
C21 C 0.8664(3) 0.1434(3) 0.59405(19) 0.0417(8) Uani 1 1 d . . .
H21A H 0.8950 0.0833 0.5820 0.050 Uiso 1 1 calc R . .
H21B H 0.9199 0.1951 0.5982 0.050 Uiso 1 1 calc R . .
C22 C 0.7528(3) 0.1677(3) 0.53092(19) 0.0423(8) Uani 1 1 d . . .
H22A H 0.7166 0.2192 0.5473 0.051 Uiso 1 1 calc R . .
H22B H 0.7647 0.1918 0.4879 0.051 Uiso 1 1 calc R . .
C23 C 0.6761(3) 0.0798(3) 0.5077(2) 0.0566(10) Uani 1 1 d . . .
H23A H 0.7148 0.0269 0.4948 0.068 Uiso 1 1 calc R . .
H23B H 0.6606 0.0584 0.5500 0.068 Uiso 1 1 calc R . .
C24 C 0.4677(4) 0.1175(4) 0.4450(3) 0.0810(15) Uani 1 1 d . . .
H24 H 0.4551 0.1208 0.4886 0.097 Uiso 1 1 calc R . .
C25 C 0.4440(5) 0.1217(5) 0.3300(3) 0.0872(16) Uani 1 1 d . . .
H25 H 0.4106 0.1290 0.2779 0.105 Uiso 1 1 calc R . .
C26 C 0.5511(4) 0.1023(4) 0.3704(2) 0.0704(13) Uani 1 1 d . . .
H26 H 0.6058 0.0922 0.3518 0.084 Uiso 1 1 calc R . .
Cl1 Cl 0.90383(10) 0.39160(8) 0.51981(6) 0.0662(3) Uani 1 1 d . . .
Cl2 Cl 0.86229(18) 0.75557(9) 0.60700(10) 0.0934(5) Uani 1 1 d . . .
Cl3 Cl 0.87290(10) 0.11706(8) 0.95538(6) 0.0637(3) Uani 1 1 d . . .
Cl4 Cl 0.83967(16) -0.24827(9) 0.84923(9) 0.0885(5) Uani 1 1 d . . .
N1 N 0.8215(2) 0.3720(2) 0.77793(16) 0.0415(7) Uani 1 1 d . . .
N2 N 0.5466(2) 0.2577(2) 0.87477(17) 0.0453(7) Uani 1 1 d . . .
N3 N 0.3646(3) 0.2282(3) 0.84289(18) 0.0491(8) Uani 1 1 d . . .
N4 N 0.8583(2) 0.1321(2) 0.66643(15) 0.0388(6) Uani 1 1 d . . .
N5 N 0.5688(3) 0.0995(3) 0.44352(18) 0.0566(9) Uani 1 1 d . . .
N6 N 0.3890(4) 0.1297(4) 0.3765(3) 0.1021(16) Uani 1 1 d . . .
O1 O 0.8650(2) 0.3330(2) 0.65039(15) 0.0557(7) Uani 1 1 d . . .
O2 O 0.8564(2) 0.17440(19) 0.80732(13) 0.0457(6) 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 1.919(2) . ?
Cu1 O1 1.920(3) . ?
Cu1 N1 2.035(3) . ?
Cu1 N4 2.038(3) . ?
Cu1 N3 2.381(3) 2_656 ?
C1 O1 1.268(4) . ?
C1 C2 1.427(5) . ?
C1 C6 1.439(5) . ?
C2 C3 1.387(6) . ?
C2 C7 1.457(5) . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 Cl2 1.740(4) . ?
C5 C6 1.364(6) . ?
C5 H5 0.9300 . ?
C6 Cl1 1.734(4) . ?
C7 N1 1.278(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.479(4) . ?
C8 C9 1.515(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.465(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.317(5) . ?
C11 N2 1.355(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.356(5) . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 N2 1.363(5) . ?
C13 H13 0.9300 . ?
C14 O2 1.286(4) . ?
C14 C15 1.427(5) . ?
C14 C19 1.428(5) . ?
C15 C16 1.377(6) . ?
C15 C20 1.457(5) . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(6) . ?
C17 Cl4 1.746(4) . ?
C18 C19 1.358(6) . ?
C18 H18 0.9300 . ?
C19 Cl3 1.733(4) . ?
C20 N4 1.277(5) . ?
C20 H20 0.9300 . ?
C21 N4 1.465(4) . ?
C21 C22 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.506(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N5 1.462(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N6 1.315(7) . ?
C24 N5 1.343(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.309(7) . ?
C25 N6 1.369(7) . ?
C25 H25 0.9300 . ?
C26 N5 1.348(5) . ?
C26 H26 0.9300 . ?
N3 Cu1 2.381(3) 2_656 ?

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 O1 161.54(12) . . ?
O2 Cu1 N1 88.57(11) . . ?
O1 Cu1 N1 90.78(11) . . ?
O2 Cu1 N4 90.72(11) . . ?
O1 Cu1 N4 88.83(11) . . ?
N1 Cu1 N4 176.55(11) . . ?
O2 Cu1 N3 96.61(11) . 2_656 ?
O1 Cu1 N3 101.83(12) . 2_656 ?
N1 Cu1 N3 94.41(11) . 2_656 ?
N4 Cu1 N3 89.02(11) . 2_656 ?
O1 C1 C2 125.6(3) . . ?
O1 C1 C6 120.3(3) . . ?
C2 C1 C6 114.1(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 C7 117.7(3) . . ?
C1 C2 C7 120.7(3) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 Cl2 120.3(3) . . ?
C5 C4 Cl2 119.2(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 Cl1 119.4(3) . . ?
C1 C6 Cl1 117.1(3) . . ?
N1 C7 C2 127.7(3) . . ?
N1 C7 H7 116.2 . . ?
C2 C7 H7 116.2 . . ?
N1 C8 C9 111.2(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.3(3) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 110.7(3) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 N2 111.7(4) . . ?
N3 C11 H11 124.1 . . ?
N2 C11 H11 124.1 . . ?
N3 C12 C13 110.5(4) . . ?
N3 C12 H12 124.7 . . ?
C13 C12 H12 124.7 . . ?
N2 C13 C12 105.8(4) . . ?
N2 C13 H13 127.1 . . ?
C12 C13 H13 127.1 . . ?
O2 C14 C15 125.3(3) . . ?
O2 C14 C19 120.0(3) . . ?
C15 C14 C19 114.7(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C20 117.8(3) . . ?
C14 C15 C20 120.8(3) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 Cl4 121.3(3) . . ?
C18 C17 Cl4 119.0(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 123.0(3) . . ?
C18 C19 Cl3 119.1(3) . . ?
C14 C19 Cl3 117.9(3) . . ?
N4 C20 C15 127.7(3) . . ?
N4 C20 H20 116.2 . . ?
C15 C20 H20 116.2 . . ?
N4 C21 C22 112.0(3) . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 111.6(3) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 C22 112.7(3) . . ?
N5 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N5 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N6 C24 N5 110.9(4) . . ?
N6 C24 H24 124.5 . . ?
N5 C24 H24 124.5 . . ?
C26 C25 N6 109.1(5) . . ?
C26 C25 H25 125.4 . . ?
N6 C25 H25 125.4 . . ?
C25 C26 N5 108.7(5) . . ?
C25 C26 H26 125.7 . . ?
N5 C26 H26 125.7 . . ?
C7 N1 C8 115.0(3) . . ?
C7 N1 Cu1 124.5(2) . . ?
C8 N1 Cu1 120.5(2) . . ?
C11 N2 C13 106.7(3) . . ?
C11 N2 C10 126.8(3) . . ?
C13 N2 C10 126.2(3) . . ?
C11 N3 C12 105.3(3) . . ?
C11 N3 Cu1 127.8(3) . 2_656 ?
C12 N3 Cu1 123.0(3) . 2_656 ?
C20 N4 C21 115.9(3) . . ?
C20 N4 Cu1 124.2(2) . . ?
C21 N4 Cu1 119.8(2) . . ?
C24 N5 C26 105.9(4) . . ?
C24 N5 C23 127.3(4) . . ?
C26 N5 C23 126.8(4) . . ?
C24 N6 C25 105.4(4) . . ?
C1 O1 Cu1 130.6(2) . . ?
C14 O2 Cu1 129.7(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 995477'
#######################################################################
#
#                 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.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Br8 Cu2 N12 O4'
_chemical_formula_sum            'C52 H48 Br8 Cu2 N12 O4'
_chemical_formula_weight         1671.32

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'
Br Br -0.2901 2.4595 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   12.949(10)
_cell_length_b                   14.283(12)
_cell_length_c                   19.337(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.18(4)
_cell_angle_gamma                90.00
_cell_volume                     3263(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1840
_cell_measurement_theta_min      2.852
_cell_measurement_theta_max      20.548

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_T_max  0.5762
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23128
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5721
_reflns_number_gt                3000
_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)+(0.0922P)²+49.8900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5721
_refine_ls_number_parameters     352
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.83397(15) 0.25073(12) 0.72174(10) 0.0348(5) Uani 1 1 d . . .
Br1 Br 0.8568(3) 0.74658(14) 0.61487(16) 0.1133(12) Uani 1 1 d . . .
Br2 Br 0.89817(19) 0.38511(14) 0.51219(11) 0.0658(7) Uani 1 1 d . . .
Br3 Br 0.8315(3) -0.24016(14) 0.84286(14) 0.0878(9) Uani 1 1 d . . .
Br4 Br 0.87234(15) 0.12263(11) 0.96380(9) 0.0461(5) Uani 1 1 d . . .
C1 C 0.8638(11) 0.4195(10) 0.6458(8) 0.029(3) Uani 1 1 d U . .
C2 C 0.8463(10) 0.4827(9) 0.7019(7) 0.0217(18) Uani 1 1 d U . .
C3 C 0.8512(13) 0.5792(10) 0.6901(8) 0.038(3) Uani 1 1 d U . .
H3 H 0.8438 0.6205 0.7249 0.045 Uiso 1 1 calc R . .
C4 C 0.8659(16) 0.6136(11) 0.6311(11) 0.051(4) Uani 1 1 d U . .
C5 C 0.8809(13) 0.5598(12) 0.5806(9) 0.053(3) Uani 1 1 d DU . .
H5 H 0.8891 0.5850 0.5388 0.064 Uiso 1 1 calc R . .
C6 C 0.8837(13) 0.4655(12) 0.5923(9) 0.054(3) Uani 1 1 d DU . .
C7 C 0.8271(10) 0.4498(9) 0.7602(7) 0.0223(19) Uani 1 1 d U . .
H7 H 0.8161 0.4956 0.7908 0.027 Uiso 1 1 calc R . .
C8 C 0.7948(13) 0.3552(11) 0.8476(8) 0.038(4) Uani 1 1 d . . .
H8A H 0.8040 0.4157 0.8722 0.046 Uiso 1 1 calc R . .
H8B H 0.8476 0.3120 0.8835 0.046 Uiso 1 1 calc R . .
C9 C 0.6755(11) 0.3208(12) 0.8264(8) 0.040(4) Uani 1 1 d . . .
H9A H 0.6669 0.2600 0.8023 0.048 Uiso 1 1 calc R . .
H9B H 0.6232 0.3636 0.7898 0.048 Uiso 1 1 calc R . .
C10 C 0.6446(12) 0.3125(13) 0.8938(8) 0.045(4) Uani 1 1 d . . .
H10A H 0.7063 0.2829 0.9356 0.054 Uiso 1 1 calc R . .
H10B H 0.6332 0.3745 0.9099 0.054 Uiso 1 1 calc R . .
C11 C 0.4367(12) 0.2892(11) 0.8631(8) 0.034(3) Uani 1 1 d . . .
H11 H 0.4228 0.3510 0.8719 0.041 Uiso 1 1 calc R . .
C12 C 0.4152(15) 0.1435(12) 0.8369(10) 0.051(4) Uani 1 1 d . . .
H12 H 0.3813 0.0851 0.8231 0.061 Uiso 1 1 calc R . .
C13 C 0.5275(14) 0.1632(12) 0.8581(10) 0.049(4) Uani 1 1 d U . .
H13 H 0.5837 0.1209 0.8609 0.059 Uiso 1 1 calc R . .
C14 C 0.8588(11) 0.0840(9) 0.8120(8) 0.028(2) Uani 1 1 d U . .
C15 C 0.8571(12) 0.0231(12) 0.7598(8) 0.041(2) Uani 1 1 d U . .
C16 C 0.8510(14) -0.0748(12) 0.7677(9) 0.046(4) Uani 1 1 d . . .
H16 H 0.8488 -0.1153 0.7295 0.055 Uiso 1 1 calc R . .
C17 C 0.8486(15) -0.1078(11) 0.8324(8) 0.043(4) Uani 1 1 d . . .
C18 C 0.8542(11) -0.0484(10) 0.8894(8) 0.035(3) Uani 1 1 d U . .
H18 H 0.8520 -0.0728 0.9334 0.042 Uiso 1 1 calc R . .
C19 C 0.8627(12) 0.0428(10) 0.8828(8) 0.035(3) Uani 1 1 d U . .
C20 C 0.8552(11) 0.0437(12) 0.6909(8) 0.041(2) Uani 1 1 d U . .
H20 H 0.8508 -0.0052 0.6580 0.049 Uiso 1 1 calc R . .
C21 C 0.8639(11) 0.1474(10) 0.5938(8) 0.028(3) Uani 1 1 d . . .
H21A H 0.8947 0.0901 0.5829 0.034 Uiso 1 1 calc R . .
H21B H 0.9155 0.1978 0.5964 0.034 Uiso 1 1 calc R . .
C22 C 0.7511(12) 0.1668(12) 0.5291(8) 0.042(4) Uani 1 1 d . . .
H22A H 0.7628 0.1845 0.4844 0.050 Uiso 1 1 calc R . .
H22B H 0.7143 0.2185 0.5425 0.050 Uiso 1 1 calc R . .
C23 C 0.6761(14) 0.0811(12) 0.5118(9) 0.048(4) Uani 1 1 d . . .
H23A H 0.7153 0.0283 0.5021 0.058 Uiso 1 1 calc R . .
H23B H 0.6603 0.0660 0.5554 0.058 Uiso 1 1 calc R . .
C24 C 0.4709(16) 0.1111(14) 0.4466(11) 0.066(6) Uani 1 1 d . . .
H24 H 0.4584 0.1157 0.4905 0.079 Uiso 1 1 calc R . .
C25 C 0.388(2) 0.1185(18) 0.3765(12) 0.088(5) Uani 1 1 d U . .
H25 H 0.3106 0.1256 0.3634 0.105 Uiso 1 1 calc R . .
C26 C 0.5544(19) 0.0949(17) 0.3684(11) 0.082(4) Uani 1 1 d U . .
H26 H 0.6066 0.0841 0.3477 0.099 Uiso 1 1 calc R . .
N1 N 0.8211(10) 0.3636(7) 0.7812(7) 0.031(3) Uani 1 1 d . . .
N2 N 0.5416(10) 0.2573(9) 0.8743(7) 0.038(3) Uani 1 1 d U . .
N3 N 0.3602(11) 0.2276(9) 0.8399(7) 0.040(3) Uani 1 1 d . . .
N4 N 0.8598(10) 0.1381(9) 0.6668(6) 0.041(2) Uani 1 1 d U . .
N5 N 0.5717(12) 0.0968(11) 0.4471(8) 0.056(4) Uani 1 1 d U . .
N6 N 0.4381(16) 0.1137(15) 0.3314(10) 0.091(4) Uani 1 1 d U . .
O1 O 0.8582(10) 0.3293(8) 0.6498(6) 0.052(3) Uani 1 1 d . . .
O2 O 0.8587(8) 0.1733(6) 0.8095(5) 0.035(2) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.911(11) . ?
Cu1 O2 1.938(10) . ?
Cu1 N1 2.026(10) . ?
Cu1 N4 2.031(12) . ?
Cu1 N3 2.324(13) 2_656 ?
Br1 C4 1.921(16) . ?
Br2 C6 1.998(16) . ?
Br3 C17 1.923(16) . ?
Br4 C19 1.900(14) . ?
C1 O1 1.294(17) . ?
C1 C6 1.34(2) . ?
C1 C2 1.498(17) . ?
C2 C7 1.336(17) . ?
C2 C3 1.402(19) . ?
C3 C4 1.32(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.32(2) . ?
C5 C6 1.364(10) . ?
C5 H5 0.9300 . ?
C7 N1 1.310(16) . ?
C7 H7 0.9300 . ?
C8 N1 1.462(16) . ?
C8 C9 1.509(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.459(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.263(18) . ?
C11 N2 1.364(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 N3 1.41(2) . ?
C12 H12 0.9300 . ?
C13 N2 1.37(2) . ?
C13 H13 0.9300 . ?
C14 O2 1.276(16) . ?
C14 C15 1.33(2) . ?
C14 C19 1.47(2) . ?
C15 C20 1.35(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(2) . ?
C18 C19 1.32(2) . ?
C18 H18 0.9300 . ?
C20 N4 1.44(2) . ?
C20 H20 0.9300 . ?
C21 N4 1.440(17) . ?
C21 C22 1.51(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.51(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N5 1.44(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.32(2) . ?
C24 C25 1.35(3) . ?
C24 H24 0.9300 . ?
C25 N6 1.29(3) . ?
C25 H25 0.9300 . ?
C26 N6 1.40(3) . ?
C26 N5 1.44(2) . ?
C26 H26 0.9300 . ?
N3 Cu1 2.324(13) 2_656 ?

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 Cu1 O2 162.7(5) . . ?
O1 Cu1 N1 91.3(5) . . ?
O2 Cu1 N1 88.8(4) . . ?
O1 Cu1 N4 88.4(5) . . ?
O2 Cu1 N4 90.2(4) . . ?
N1 Cu1 N4 175.6(5) . . ?
O1 Cu1 N3 100.2(5) . 2_656 ?
O2 Cu1 N3 97.1(4) . 2_656 ?
N1 Cu1 N3 94.7(5) . 2_656 ?
N4 Cu1 N3 89.7(5) . 2_656 ?
O1 C1 C6 124.7(13) . . ?
O1 C1 C2 121.8(12) . . ?
C6 C1 C2 113.4(13) . . ?
C7 C2 C3 121.3(12) . . ?
C7 C2 C1 122.4(12) . . ?
C3 C2 C1 116.4(11) . . ?
C4 C3 C2 122.5(14) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 122.5(16) . . ?
C5 C4 Br1 118.2(13) . . ?
C3 C4 Br1 119.2(12) . . ?
C4 C5 C6 117.0(15) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C1 C6 C5 127.9(15) . . ?
C1 C6 Br2 115.2(12) . . ?
C5 C6 Br2 116.3(12) . . ?
N1 C7 C2 130.4(12) . . ?
N1 C7 H7 114.8 . . ?
C2 C7 H7 114.8 . . ?
N1 C8 C9 111.7(12) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 113.1(12) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C9 110.8(12) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 N2 114.1(14) . . ?
N3 C11 H11 123.0 . . ?
N2 C11 H11 123.0 . . ?
C13 C12 N3 107.8(16) . . ?
C13 C12 H12 126.1 . . ?
N3 C12 H12 126.1 . . ?
C12 C13 N2 107.2(15) . . ?
C12 C13 H13 126.4 . . ?
N2 C13 H13 126.4 . . ?
O2 C14 C15 128.9(14) . . ?
O2 C14 C19 115.8(12) . . ?
C15 C14 C19 115.4(13) . . ?
C14 C15 C20 126.4(16) . . ?
C14 C15 C16 123.5(14) . . ?
C20 C15 C16 110.0(14) . . ?
C17 C16 C15 118.0(15) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 121.1(15) . . ?
C16 C17 Br3 119.2(12) . . ?
C18 C17 Br3 119.7(11) . . ?
C19 C18 C17 120.9(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 120.9(13) . . ?
C18 C19 Br4 119.5(11) . . ?
C14 C19 Br4 119.5(11) . . ?
C15 C20 N4 122.5(14) . . ?
C15 C20 H20 118.7 . . ?
N4 C20 H20 118.7 . . ?
N4 C21 C22 114.6(11) . . ?
N4 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 110.5(13) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N5 C23 C22 110.9(13) . . ?
N5 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N5 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N5 C24 C25 114(2) . . ?
N5 C24 H24 123.2 . . ?
C25 C24 H24 123.2 . . ?
N6 C25 C24 105(2) . . ?
N6 C25 H25 127.5 . . ?
C24 C25 H25 127.5 . . ?
N6 C26 N5 101.8(18) . . ?
N6 C26 H26 129.1 . . ?
N5 C26 H26 129.1 . . ?
C7 N1 C8 114.5(11) . . ?
C7 N1 Cu1 122.9(9) . . ?
C8 N1 Cu1 122.4(9) . . ?
C11 N2 C13 105.1(13) . . ?
C11 N2 C10 127.2(13) . . ?
C13 N2 C10 127.6(13) . . ?
C11 N3 C12 105.9(13) . . ?
C11 N3 Cu1 127.6(11) . 2_656 ?
C12 N3 Cu1 124.0(11) . 2_656 ?
C20 N4 C21 115.4(11) . . ?
C20 N4 Cu1 122.4(9) . . ?
C21 N4 Cu1 121.3(10) . . ?
C24 N5 C23 127.4(16) . . ?
C24 N5 C26 105.6(17) . . ?
C23 N5 C26 126.9(15) . . ?
C25 N6 C26 113.7(18) . . ?
C1 O1 Cu1 131.2(9) . . ?
C14 O2 Cu1 126.9(9) . . ?

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 C7 2(2) . . . . ?
C6 C1 C2 C7 -179.0(13) . . . . ?
O1 C1 C2 C3 -178.1(13) . . . . ?
C6 C1 C2 C3 1.0(18) . . . . ?
C7 C2 C3 C4 -177.4(15) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 Br1 174.0(12) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
Br1 C4 C5 C6 -178.1(13) . . . . ?
O1 C1 C6 C5 173.6(16) . . . . ?
C2 C1 C6 C5 -6(2) . . . . ?
O1 C1 C6 Br2 3(2) . . . . ?
C2 C1 C6 Br2 -176.3(9) . . . . ?
C4 C5 C6 C1 6(3) . . . . ?
C4 C5 C6 Br2 176.8(13) . . . . ?
C3 C2 C7 N1 -178.9(14) . . . . ?
C1 C2 C7 N1 1(2) . . . . ?
N1 C8 C9 C10 -179.2(14) . . . . ?
C8 C9 C10 N2 -165.4(14) . . . . ?
N3 C12 C13 N2 0.4(18) . . . . ?
O2 C14 C15 C20 0(3) . . . . ?
C19 C14 C15 C20 -178.9(13) . . . . ?
O2 C14 C15 C16 -176.3(14) . . . . ?
C19 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C20 C15 C16 C17 -178.1(15) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C15 C16 C17 Br3 176.4(12) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
Br3 C17 C18 C19 -178.1(12) . . . . ?
C17 C18 C19 C14 4(2) . . . . ?
C17 C18 C19 Br4 -179.1(12) . . . . ?
O2 C14 C19 C18 174.6(13) . . . . ?
C15 C14 C19 C18 -6(2) . . . . ?
O2 C14 C19 Br4 -2.1(16) . . . . ?
C15 C14 C19 Br4 177.2(10) . . . . ?
C14 C15 C20 N4 3(2) . . . . ?
C16 C15 C20 N4 179.8(13) . . . . ?
N4 C21 C22 C23 -70.6(16) . . . . ?
C21 C22 C23 N5 -176.0(12) . . . . ?
N5 C24 C25 N6 -3(3) . . . . ?
C2 C7 N1 C8 -178.1(14) . . . . ?
C2 C7 N1 Cu1 -3(2) . . . . ?
C9 C8 N1 C7 107.4(15) . . . . ?
C9 C8 N1 Cu1 -67.7(16) . . . . ?
O1 Cu1 N1 C7 2.1(11) . . . . ?
O2 Cu1 N1 C7 164.8(11) . . . . ?
N4 Cu1 N1 C7 88(7) . . . . ?
N3 Cu1 N1 C7 -98.2(11) 2_656 . . . ?
O1 Cu1 N1 C8 176.7(11) . . . . ?
O2 Cu1 N1 C8 -20.6(11) . . . . ?
N4 Cu1 N1 C8 -97(6) . . . . ?
N3 Cu1 N1 C8 76.4(11) 2_656 . . . ?
N3 C11 N2 C13 -2.2(17) . . . . ?
N3 C11 N2 C10 173.7(13) . . . . ?
C12 C13 N2 C11 0.9(17) . . . . ?
C12 C13 N2 C10 -175.0(14) . . . . ?
C9 C10 N2 C11 -107.2(17) . . . . ?
C9 C10 N2 C13 68(2) . . . . ?
N2 C11 N3 C12 2.5(16) . . . . ?
N2 C11 N3 Cu1 -159.7(9) . . . 2_656 ?
C13 C12 N3 C11 -1.8(17) . . . . ?
C13 C12 N3 Cu1 161.2(11) . . . 2_656 ?
C15 C20 N4 C21 176.4(13) . . . . ?
C15 C20 N4 Cu1 -14.2(19) . . . . ?
C22 C21 N4 C20 97.6(15) . . . . ?
C22 C21 N4 Cu1 -72.0(15) . . . . ?
O1 Cu1 N4 C20 179.7(11) . . . . ?
O2 Cu1 N4 C20 16.9(11) . . . . ?
N1 Cu1 N4 C20 93(6) . . . . ?
N3 Cu1 N4 C20 -80.2(11) 2_656 . . . ?
O1 Cu1 N4 C21 -11.5(10) . . . . ?
O2 Cu1 N4 C21 -174.2(10) . . . . ?
N1 Cu1 N4 C21 -98(6) . . . . ?
N3 Cu1 N4 C21 88.7(10) 2_656 . . . ?
C25 C24 N5 C23 -176.5(19) . . . . ?
C25 C24 N5 C26 0(3) . . . . ?
C22 C23 N5 C24 -106(2) . . . . ?
C22 C23 N5 C26 78(2) . . . . ?
N6 C26 N5 C24 2(2) . . . . ?
N6 C26 N5 C23 179.4(17) . . . . ?
C24 C25 N6 C26 5(3) . . . . ?
N5 C26 N6 C25 -5(3) . . . . ?
C6 C1 O1 Cu1 178.6(12) . . . . ?
C2 C1 O1 Cu1 -2(2) . . . . ?
O2 Cu1 O1 C1 -89.6(19) . . . . ?
N1 Cu1 O1 C1 0.5(13) . . . . ?
N4 Cu1 O1 C1 -175.1(13) . . . . ?
N3 Cu1 O1 C1 95.5(13) 2_656 . . . ?
C15 C14 O2 Cu1 10(2) . . . . ?
C19 C14 O2 Cu1 -171.2(9) . . . . ?
O1 Cu1 O2 C14 -100.5(17) . . . . ?
N1 Cu1 O2 C14 169.0(11) . . . . ?
N4 Cu1 O2 C14 -15.3(11) . . . . ?
N3 Cu1 O2 C14 74.4(11) 2_656 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.270
_database_code_depnum_ccdc_archive 'CCDC 995478'
#######################################################################
#
#                 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_complex_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H50 Cl8 Cu2 N6 O8, 2 (H2 O)'
_chemical_formula_sum            'C50 H54 Cl8 Cu2 N6 O10'
_chemical_formula_weight         1309.67

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   8.722(7)
_cell_length_b                   18.004(13)
_cell_length_c                   18.378(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.404(10)
_cell_angle_gamma                90.00
_cell_volume                     2847(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2477
_cell_measurement_theta_min      2.436
_cell_measurement_theta_max      20.271

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13440
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4936
_reflns_number_gt                2309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (BRUKER 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0713P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4936
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.871
_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
Cu1 Cu 0.18186(7) 0.12970(4) 1.00283(4) 0.0654(3) Uani 1 1 d . . .
C1 C 0.0941(7) 0.0753(3) 0.8551(3) 0.0674(15) Uani 1 1 d . . .
C2 C -0.0028(7) 0.1350(3) 0.8284(3) 0.0674(15) Uani 1 1 d . . .
C3 C -0.1065(7) 0.1310(4) 0.7642(3) 0.0775(17) Uani 1 1 d . . .
H3 H -0.1657 0.1724 0.7474 0.093 Uiso 1 1 calc R . .
C4 C -0.1234(8) 0.0662(4) 0.7246(3) 0.0850(18) Uani 1 1 d . . .
C5 C -0.0356(8) 0.0058(4) 0.7475(3) 0.0827(18) Uani 1 1 d . . .
H5 H -0.0468 -0.0377 0.7199 0.099 Uiso 1 1 calc R . .
C6 C 0.0693(7) 0.0093(4) 0.8113(3) 0.0786(17) Uani 1 1 d . . .
C7 C 0.0232(6) 0.2094(3) 0.8692(3) 0.0661(14) Uani 1 1 d . . .
H7 H -0.0607 0.2432 0.8484 0.079 Uiso 1 1 calc R . .
C8 C 0.0976(8) 0.2284(3) 1.1138(4) 0.0752(16) Uani 1 1 d . . .
C9 C 0.0036(7) 0.2736(3) 1.0634(3) 0.0714(15) Uani 1 1 d . . .
C10 C -0.1020(8) 0.3221(3) 1.0882(4) 0.0873(18) Uani 1 1 d . . .
H10 H -0.1637 0.3526 1.0546 0.105 Uiso 1 1 calc R . .
C11 C -0.1157(9) 0.3251(4) 1.1614(4) 0.091(2) Uani 1 1 d . . .
C12 C -0.0262(9) 0.2810(4) 1.2125(4) 0.093(2) Uani 1 1 d . . .
H12 H -0.0358 0.2838 1.2621 0.112 Uiso 1 1 calc R . .
C13 C 0.0792(8) 0.2320(3) 1.1890(3) 0.0810(17) Uani 1 1 d . . .
C14 C 0.0262(7) 0.2770(3) 0.9843(3) 0.0719(15) Uani 1 1 d . . .
H14 H -0.0565 0.3078 0.9571 0.086 Uiso 1 1 calc R . .
C15 C 0.3357(6) -0.0153(4) 1.0249(3) 0.0659(14) Uani 1 1 d . . .
H15 H 0.3180 -0.0241 0.9743 0.079 Uiso 1 1 calc R . .
C16 C 0.4014(7) -0.0324(4) 1.1421(4) 0.0893(19) Uani 1 1 d . . .
H16 H 0.4372 -0.0541 1.1877 0.107 Uiso 1 1 calc R . .
C17 C 0.3482(8) 0.0359(4) 1.1301(4) 0.094(2) Uani 1 1 d . . .
H17 H 0.3405 0.0705 1.1669 0.112 Uiso 1 1 calc R . .
C18 C -0.4167(6) 0.1435(3) 0.9414(3) 0.0783(17) Uani 1 1 d . . .
H18A H -0.4247 0.1490 0.9931 0.094 Uiso 1 1 calc R . .
H18B H -0.5135 0.1605 0.9125 0.094 Uiso 1 1 calc R . .
C19 C -0.2838(6) 0.1910(3) 0.9237(3) 0.0700(15) Uani 1 1 d . . .
H19A H -0.2961 0.2414 0.9404 0.084 Uiso 1 1 calc R . .
H19B H -0.2866 0.1922 0.8707 0.084 Uiso 1 1 calc R . .
C20 C -0.1262(6) 0.1601(3) 0.9614(3) 0.0619(13) Uani 1 1 d . . .
H20A H -0.1273 0.1584 1.0140 0.074 Uiso 1 1 calc R . .
H20B H -0.1182 0.1092 0.9449 0.074 Uiso 1 1 calc R . .
C21 C 0.1777(7) 0.2445(3) 0.8582(3) 0.0786(17) Uani 1 1 d . . .
H21A H 0.2613 0.2096 0.8740 0.094 Uiso 1 1 calc R . .
H21B H 0.1754 0.2545 0.8062 0.094 Uiso 1 1 calc R . .
C22 C 0.1823(7) 0.3114(3) 0.9767(4) 0.0868(18) Uani 1 1 d . . .
H22A H 0.1869 0.3614 0.9967 0.104 Uiso 1 1 calc R . .
H22B H 0.2646 0.2827 1.0056 0.104 Uiso 1 1 calc R . .
C23 C 0.2092(8) 0.3145(4) 0.9003(4) 0.0900(19) Uani 1 1 d . . .
C24 C 0.4241(15) 0.4004(9) 0.9348(7) 0.245(7) Uani 1 1 d . . .
H24A H 0.3529 0.4413 0.9254 0.368 Uiso 1 1 calc R . .
H24B H 0.5217 0.4139 0.9209 0.368 Uiso 1 1 calc R . .
H24C H 0.4395 0.3885 0.9864 0.368 Uiso 1 1 calc R . .
C25 C 0.1057(15) 0.3911(7) 0.7990(5) 0.199(5) Uani 1 1 d . . .
H25A H 0.2104 0.3996 0.7911 0.298 Uiso 1 1 calc R . .
H25B H 0.0456 0.4355 0.7877 0.298 Uiso 1 1 calc R . .
H25C H 0.0607 0.3515 0.7676 0.298 Uiso 1 1 calc R . .
Cl1 Cl -0.2579(3) 0.05957(13) 0.64436(11) 0.1406(8) Uani 1 1 d . . .
Cl2 Cl 0.1784(2) -0.06880(9) 0.84220(9) 0.1060(6) Uani 1 1 d . . .
Cl3 Cl -0.2474(3) 0.38631(12) 1.18988(12) 0.1358(8) Uani 1 1 d . . .
Cl4 Cl 0.1919(2) 0.17788(10) 1.25197(9) 0.1019(6) Uani 1 1 d . . .
N1 N 0.3059(5) 0.0491(3) 1.0562(3) 0.0705(12) Uani 1 1 d . . .
N2 N 0.3933(5) -0.0646(3) 1.0749(3) 0.0707(12) Uani 1 1 d . . .
N3 N 0.0168(5) 0.1999(2) 0.9496(2) 0.0604(11) Uani 1 1 d . . .
O1 O 0.1957(5) 0.0770(2) 0.9156(2) 0.0771(11) Uani 1 1 d . . .
O3 O 0.2010(5) 0.1822(2) 1.0933(2) 0.0811(11) Uani 1 1 d . . .
O5 O 0.1062(7) 0.3723(3) 0.8704(3) 0.1337(19) Uani 1 1 d . . .
O6 O 0.3593(7) 0.3350(3) 0.8914(3) 0.143(2) Uani 1 1 d . . .
O7 O 0.4735(10) 0.7789(6) 0.8885(7) 0.308(6) Uani 1 1 d . . .
H7A H 0.5052 0.7909 0.9332 0.462 Uiso 1 1 d R . .
H7B H 0.5490 0.7796 0.8646 0.462 Uiso 1 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
Cu1 O1 1.883(4) . ?
Cu1 O3 1.897(4) . ?
Cu1 N1 1.973(5) . ?
Cu1 N3 2.041(4) . ?
C1 O1 1.305(7) . ?
C1 C2 1.405(7) . ?
C1 C6 1.432(8) . ?
C2 C3 1.366(8) . ?
C2 C7 1.534(7) . ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(8) . ?
C4 Cl1 1.732(7) . ?
C5 C6 1.366(8) . ?
C5 H5 0.9300 . ?
C6 Cl2 1.740(6) . ?
C7 N3 1.498(6) . ?
C7 C21 1.531(7) . ?
C7 H7 0.9800 . ?
C8 O3 1.326(7) . ?
C8 C9 1.393(8) . ?
C8 C13 1.419(8) . ?
C9 C10 1.398(8) . ?
C9 C14 1.500(7) . ?
C10 C11 1.371(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(9) . ?
C11 Cl3 1.734(7) . ?
C12 C13 1.392(9) . ?
C12 H12 0.9300 . ?
C13 Cl4 1.698(7) . ?
C14 C22 1.523(7) . ?
C14 N3 1.524(6) . ?
C14 H14 0.9800 . ?
C15 N2 1.316(6) . ?
C15 N1 1.339(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.320(8) . ?
C16 N2 1.357(7) . ?
C16 H16 0.9300 . ?
C17 N1 1.368(7) . ?
C17 H17 0.9300 . ?
C18 N2 1.472(7) 3_557 ?
C18 C19 1.517(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.539(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.485(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.481(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.461(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O6 1.396(8) . ?
C23 O5 1.425(8) . ?
C24 O6 1.483(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O5 1.355(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N2 C18 1.472(7) 3_557 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?

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 Cu1 O3 171.39(18) . . ?
O1 Cu1 N1 86.94(19) . . ?
O3 Cu1 N1 88.18(19) . . ?
O1 Cu1 N3 92.42(16) . . ?
O3 Cu1 N3 93.76(17) . . ?
N1 Cu1 N3 168.63(17) . . ?
O1 C1 C2 124.4(5) . . ?
O1 C1 C6 121.2(5) . . ?
C2 C1 C6 114.3(6) . . ?
C3 C2 C1 122.5(6) . . ?
C3 C2 C7 119.4(5) . . ?
C1 C2 C7 117.7(5) . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 Cl1 118.6(6) . . ?
C3 C4 Cl1 120.6(5) . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 122.6(6) . . ?
C5 C6 Cl2 119.8(5) . . ?
C1 C6 Cl2 117.6(5) . . ?
N3 C7 C21 110.6(4) . . ?
N3 C7 C2 110.8(4) . . ?
C21 C7 C2 111.1(4) . . ?
N3 C7 H7 108.1 . . ?
C21 C7 H7 108.1 . . ?
C2 C7 H7 108.1 . . ?
O3 C8 C9 122.1(6) . . ?
O3 C8 C13 119.7(6) . . ?
C9 C8 C13 118.2(6) . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 C14 120.8(5) . . ?
C10 C9 C14 119.2(6) . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 Cl3 119.3(7) . . ?
C12 C11 Cl3 119.5(6) . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C8 121.1(7) . . ?
C12 C13 Cl4 119.4(5) . . ?
C8 C13 Cl4 119.5(5) . . ?
C9 C14 C22 111.5(5) . . ?
C9 C14 N3 111.2(4) . . ?
C22 C14 N3 108.6(4) . . ?
C9 C14 H14 108.5 . . ?
C22 C14 H14 108.5 . . ?
N3 C14 H14 108.5 . . ?
N2 C15 N1 111.3(5) . . ?
N2 C15 H15 124.4 . . ?
N1 C15 H15 124.4 . . ?
C17 C16 N2 106.3(6) . . ?
C17 C16 H16 126.8 . . ?
N2 C16 H16 126.8 . . ?
C16 C17 N1 111.0(6) . . ?
C16 C17 H17 124.5 . . ?
N1 C17 H17 124.5 . . ?
N2 C18 C19 111.3(4) 3_557 . ?
N2 C18 H18A 109.4 3_557 . ?
C19 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 3_557 . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.0(4) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 C19 118.0(4) . . ?
N3 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
N3 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C23 C21 C7 112.0(5) . . ?
C23 C21 H21A 109.2 . . ?
C7 C21 H21A 109.2 . . ?
C23 C21 H21B 109.2 . . ?
C7 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C14 113.0(5) . . ?
C23 C22 H22A 109.0 . . ?
C14 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C14 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O6 C23 O5 107.8(5) . . ?
O6 C23 C22 115.1(6) . . ?
O5 C23 C22 102.0(6) . . ?
O6 C23 C21 105.1(6) . . ?
O5 C23 C21 111.6(6) . . ?
C22 C23 C21 115.1(5) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 N1 C17 103.7(5) . . ?
C15 N1 Cu1 123.5(4) . . ?
C17 N1 Cu1 131.2(4) . . ?
C15 N2 C16 107.7(5) . . ?
C15 N2 C18 124.0(5) . 3_557 ?
C16 N2 C18 127.5(5) . 3_557 ?
C20 N3 C7 111.5(4) . . ?
C20 N3 C14 111.6(4) . . ?
C7 N3 C14 107.5(4) . . ?
C20 N3 Cu1 100.1(3) . . ?
C7 N3 Cu1 114.0(3) . . ?
C14 N3 Cu1 112.2(3) . . ?
C1 O1 Cu1 127.5(3) . . ?
C8 O3 Cu1 126.5(4) . . ?
C25 O5 C23 117.3(8) . . ?
C23 O6 C24 115.4(7) . . ?
H7A O7 H7B 109.8 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.072


#===END
_database_code_depnum_ccdc_archive 'CCDC 995479'
