# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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.
# 
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#  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.
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data_cr0510

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

_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_audit_creation_date             '17 December 2010'

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

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H36 Cu N2 O4'
_chemical_formula_sum            'C24 H36 Cu N2 O4'
_chemical_formula_weight         480.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

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

_cell_length_a                   27.206(5)
_cell_length_b                   27.206(5)
_cell_length_c                   16.478(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10563(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4452
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.35

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4590
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 1997)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16219
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4040
_reflns_number_gt                2782
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'APEX2 '
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_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)+(0.0559P)²+0.0000P] 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         4040
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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 0.843301(16) 0.160183(16) 0.90154(2) 0.02537(15) Uani 1 1 d . . .
O1 O 0.83335(9) 0.17875(9) 1.00965(12) 0.0274(5) Uani 1 1 d . . .
O2 O 0.76366(9) 0.10342(9) 0.90458(12) 0.0280(5) Uani 1 1 d . . .
O3 O 0.91923(9) 0.22428(9) 0.89303(12) 0.0283(5) Uani 1 1 d . . .
O4 O 0.85542(9) 0.14003(9) 0.79494(13) 0.0325(6) Uani 1 1 d . . .
N1 N 0.70047(11) 0.12467(11) 1.11729(16) 0.0281(6) Uani 1 1 d . . .
C15 C 0.93936(13) 0.22550(13) 0.82100(18) 0.0244(7) Uani 1 1 d . . .
N2 N 0.97278(11) 0.22662(12) 0.66213(15) 0.0310(7) Uani 1 1 d . . .
C16 C 0.90449(13) 0.18106(14) 0.76616(19) 0.0271(8) Uani 1 1 d . . .
C4 C 0.77911(13) 0.14850(13) 1.03021(18) 0.0237(7) Uani 1 1 d . . .
C3 C 0.74190(13) 0.10690(13) 0.97282(18) 0.0242(7) Uani 1 1 d . . .
C13 C 1.00772(14) 0.26707(14) 0.7143(2) 0.0294(8) Uani 1 1 d . . .
H13 H 1.0440 0.2958 0.6961 0.035 Uiso 1 1 calc R . .
C5 C 0.75763(13) 0.15745(13) 1.10121(19) 0.0258(8) Uani 1 1 d . . .
C17 C 0.92078(13) 0.18267(14) 0.68630(19) 0.0299(8) Uani 1 1 d . . .
C14 C 0.99214(13) 0.26780(13) 0.7933(2) 0.0285(8) Uani 1 1 d . . .
H14 H 1.0172 0.2970 0.8290 0.034 Uiso 1 1 calc R . .
C7 C 0.67493(14) 0.13625(15) 1.18879(19) 0.0310(8) Uani 1 1 d . . .
H7A H 0.6339 0.1204 1.1787 0.037 Uiso 1 1 calc R . .
H7B H 0.6922 0.1778 1.1950 0.037 Uiso 1 1 calc R . .
C9 C 0.65665(14) 0.12756(14) 1.33834(19) 0.0317(8) Uani 1 1 d . . .
H9A H 0.6180 0.1191 1.3231 0.038 Uiso 1 1 calc R . .
H9B H 0.6531 0.1036 1.3857 0.038 Uiso 1 1 calc R . .
C8 C 0.68237(14) 0.11181(14) 1.26768(19) 0.0299(8) Uani 1 1 d . . .
H8A H 0.7233 0.1267 1.2779 0.036 Uiso 1 1 calc R . .
H8B H 0.6636 0.0700 1.2632 0.036 Uiso 1 1 calc R . .
C6 C 0.79559(14) 0.20441(14) 1.1573(2) 0.0337(8) Uani 1 1 d . . .
H6A H 0.8341 0.2244 1.1350 0.051 Uiso 1 1 calc R . .
H6B H 0.7961 0.1886 1.2105 0.051 Uiso 1 1 calc R . .
H6C H 0.7814 0.2310 1.1632 0.051 Uiso 1 1 calc R . .
C1 C 0.66536(14) 0.08363(14) 1.0651(2) 0.0307(8) Uani 1 1 d . . .
H1 H 0.6262 0.0611 1.0782 0.037 Uiso 1 1 calc R . .
C2 C 0.68459(14) 0.07387(14) 0.9947(2) 0.0300(8) Uani 1 1 d . . .
H2 H 0.6590 0.0443 0.9597 0.036 Uiso 1 1 calc R . .
C11 C 0.66811(15) 0.20642(15) 1.4350(2) 0.0398(9) Uani 1 1 d . . .
H11A H 0.6278 0.1945 1.4247 0.048 Uiso 1 1 calc R . .
H11B H 0.6696 0.1860 1.4838 0.048 Uiso 1 1 calc R . .
C10 C 0.69134(14) 0.18966(14) 1.3630(2) 0.0348(9) Uani 1 1 d . . .
H10A H 0.7304 0.1983 1.3760 0.042 Uiso 1 1 calc R . .
H10B H 0.6938 0.2134 1.3160 0.042 Uiso 1 1 calc R . .
C19 C 0.99295(15) 0.23068(17) 0.5771(2) 0.0427(10) Uani 1 1 d . . .
H19A H 0.9610 0.2215 0.5398 0.051 Uiso 1 1 calc R . .
H19B H 1.0228 0.2704 0.5663 0.051 Uiso 1 1 calc R . .
C12 C 0.70056(18) 0.26953(18) 1.4517(3) 0.0647(13) Uani 1 1 d . . .
H12A H 0.7391 0.2807 1.4697 0.097 Uiso 1 1 calc R . .
H12B H 0.6811 0.2786 1.4943 0.097 Uiso 1 1 calc R . .
H12C H 0.7025 0.2902 1.4021 0.097 Uiso 1 1 calc R . .
C18 C 0.88208(15) 0.13894(17) 0.6273(2) 0.0471(10) Uani 1 1 d . . .
H18A H 0.8979 0.1148 0.6118 0.071 Uiso 1 1 calc R . .
H18B H 0.8782 0.1576 0.5789 0.071 Uiso 1 1 calc R . .
H18C H 0.8447 0.1155 0.6523 0.071 Uiso 1 1 calc R . .
C20 C 1.0154(3) 0.1936(2) 0.5593(3) 0.0885(18) Uani 1 1 d . . .
H20A H 0.9827 0.1572 0.5409 0.106 Uiso 1 1 calc R . .
H20B H 1.0404 0.2101 0.5115 0.106 Uiso 1 1 calc R . .
C21 C 1.0454(2) 0.1792(3) 0.6140(3) 0.0916(19) Uani 1 1 d . . .
H21A H 1.0206 0.1637 0.6623 0.110 Uiso 1 1 calc R . .
H21B H 1.0784 0.2156 0.6313 0.110 Uiso 1 1 calc R . .
C22 C 1.0674(2) 0.1414(2) 0.5986(4) 0.108(2) Uani 1 1 d . . .
H22A H 1.0945 0.1577 0.5529 0.129 Uiso 1 1 calc R . .
H22B H 1.0352 0.1051 0.5790 0.129 Uiso 1 1 calc R . .
C23 C 1.0963(4) 0.1270(4) 0.6637(7) 0.208(6) Uani 1 1 d . . .
H23A H 1.1339 0.1615 0.6706 0.250 Uiso 1 1 calc R . .
H23B H 1.0749 0.1235 0.7140 0.250 Uiso 1 1 calc R . .
C24 C 1.1051(5) 0.0878(4) 0.6651(6) 0.236(6) Uani 1 1 d . . .
H24A H 1.0690 0.0522 0.6715 0.354 Uiso 1 1 calc R . .
H24B H 1.1301 0.0924 0.7108 0.354 Uiso 1 1 calc R . .
H24C H 1.1233 0.0868 0.6143 0.354 Uiso 1 1 calc 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 1.908(2) . ?
Cu1 O4 1.917(2) . ?
Cu1 O3 1.930(2) . ?
Cu1 O2 1.933(2) . ?
O1 C4 1.325(4) . ?
O2 C3 1.296(4) . ?
O3 C15 1.301(4) . ?
O4 C16 1.328(4) . ?
N1 C1 1.354(4) . ?
N1 C5 1.377(4) . ?
N1 C7 1.480(4) . ?
C15 C14 1.393(4) . ?
C15 C16 1.425(4) . ?
N2 C13 1.345(4) . ?
N2 C17 1.378(4) . ?
N2 C19 1.489(4) . ?
C16 C17 1.382(4) . ?
C4 C5 1.383(4) . ?
C4 C3 1.433(4) . ?
C3 C2 1.403(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C5 C6 1.495(4) . ?
C17 C18 1.489(5) . ?
C14 H14 0.9500 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.522(5) . ?
C9 C8 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 C2 1.352(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C11 C12 1.512(5) . ?
C11 C10 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 C20 1.448(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.395(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.449(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.494(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.207(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 O4 177.26(10) . . ?
O1 Cu1 O3 93.33(9) . . ?
O4 Cu1 O3 86.13(9) . . ?
O1 Cu1 O2 86.36(9) . . ?
O4 Cu1 O2 94.56(9) . . ?
O3 Cu1 O2 171.69(9) . . ?
C4 O1 Cu1 109.62(18) . . ?
C3 O2 Cu1 109.54(19) . . ?
C15 O3 Cu1 109.64(19) . . ?
C16 O4 Cu1 109.34(19) . . ?
C1 N1 C5 120.9(3) . . ?
C1 N1 C7 118.0(3) . . ?
C5 N1 C7 120.9(3) . . ?
O3 C15 C14 124.5(3) . . ?
O3 C15 C16 117.6(3) . . ?
C14 C15 C16 117.8(3) . . ?
C13 N2 C17 121.6(3) . . ?
C13 N2 C19 117.2(3) . . ?
C17 N2 C19 121.1(3) . . ?
O4 C16 C17 122.6(3) . . ?
O4 C16 C15 116.7(3) . . ?
C17 C16 C15 120.7(3) . . ?
O1 C4 C5 123.0(3) . . ?
O1 C4 C3 116.7(3) . . ?
C5 C4 C3 120.2(3) . . ?
O2 C3 C2 125.3(3) . . ?
O2 C3 C4 117.5(3) . . ?
C2 C3 C4 117.2(3) . . ?
N2 C13 C14 121.4(3) . . ?
N2 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N1 C5 C4 119.3(3) . . ?
N1 C5 C6 120.6(3) . . ?
C4 C5 C6 120.1(3) . . ?
N2 C17 C16 118.5(3) . . ?
N2 C17 C18 120.9(3) . . ?
C16 C17 C18 120.6(3) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N1 C7 C8 114.1(3) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C10 C9 C8 113.5(3) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C7 C8 C9 110.5(3) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C1 N1 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
N1 C1 H1 119.2 . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C12 C11 C10 112.9(3) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C10 C9 115.0(3) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C20 C19 N2 114.1(3) . . ?
C20 C19 H19A 108.7 . . ?
N2 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
N2 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 C19 124.9(5) . . ?
C21 C20 H20A 106.1 . . ?
C19 C20 H20A 106.1 . . ?
C21 C20 H20B 106.1 . . ?
C19 C20 H20B 106.1 . . ?
H20A C20 H20B 106.3 . . ?
C20 C21 C22 126.3(5) . . ?
C20 C21 H21A 105.7 . . ?
C22 C21 H21A 105.7 . . ?
C20 C21 H21B 105.7 . . ?
C22 C21 H21B 105.7 . . ?
H21A C21 H21B 106.2 . . ?
C21 C22 C23 121.2(6) . . ?
C21 C22 H22A 107.0 . . ?
C23 C22 H22A 107.0 . . ?
C21 C22 H22B 107.0 . . ?
C23 C22 H22B 107.0 . . ?
H22A C22 H22B 106.8 . . ?
C24 C23 C22 127.5(10) . . ?
C24 C23 H23A 105.4 . . ?
C22 C23 H23A 105.4 . . ?
C24 C23 H23B 105.4 . . ?
C22 C23 H23B 105.4 . . ?
H23A C23 H23B 106.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
O3 Cu1 O1 C4 167.15(19) . . . . ?
O2 Cu1 O1 C4 -4.53(19) . . . . ?
O1 Cu1 O2 C3 3.4(2) . . . . ?
O4 Cu1 O2 C3 -179.2(2) . . . . ?
O1 Cu1 O3 C15 -178.0(2) . . . . ?
O4 Cu1 O3 C15 4.7(2) . . . . ?
O3 Cu1 O4 C16 -6.6(2) . . . . ?
O2 Cu1 O4 C16 165.1(2) . . . . ?
Cu1 O3 C15 C14 176.8(3) . . . . ?
Cu1 O3 C15 C16 -1.8(3) . . . . ?
Cu1 O4 C16 C17 -170.0(3) . . . . ?
Cu1 O4 C16 C15 7.4(3) . . . . ?
O3 C15 C16 O4 -3.9(4) . . . . ?
C14 C15 C16 O4 177.3(3) . . . . ?
O3 C15 C16 C17 173.6(3) . . . . ?
C14 C15 C16 C17 -5.2(5) . . . . ?
Cu1 O1 C4 C5 -172.0(2) . . . . ?
Cu1 O1 C4 C3 4.9(3) . . . . ?
Cu1 O2 C3 C2 177.3(3) . . . . ?
Cu1 O2 C3 C4 -1.6(3) . . . . ?
O1 C4 C3 O2 -2.3(4) . . . . ?
C5 C4 C3 O2 174.7(3) . . . . ?
O1 C4 C3 C2 178.8(3) . . . . ?
C5 C4 C3 C2 -4.2(4) . . . . ?
C17 N2 C13 C14 -2.9(5) . . . . ?
C19 N2 C13 C14 178.1(3) . . . . ?
C1 N1 C5 C4 0.7(5) . . . . ?
C7 N1 C5 C4 -174.5(3) . . . . ?
C1 N1 C5 C6 177.2(3) . . . . ?
C7 N1 C5 C6 2.0(4) . . . . ?
O1 C4 C5 N1 178.9(3) . . . . ?
C3 C4 C5 N1 2.1(5) . . . . ?
O1 C4 C5 C6 2.4(5) . . . . ?
C3 C4 C5 C6 -174.4(3) . . . . ?
C13 N2 C17 C16 0.7(5) . . . . ?
C19 N2 C17 C16 179.7(3) . . . . ?
C13 N2 C17 C18 178.7(3) . . . . ?
C19 N2 C17 C18 -2.3(5) . . . . ?
O4 C16 C17 N2 -179.3(3) . . . . ?
C15 C16 C17 N2 3.3(5) . . . . ?
O4 C16 C17 C18 2.7(5) . . . . ?
C15 C16 C17 C18 -174.6(3) . . . . ?
N2 C13 C14 C15 0.8(5) . . . . ?
O3 C15 C14 C13 -175.6(3) . . . . ?
C16 C15 C14 C13 3.1(5) . . . . ?
C1 N1 C7 C8 103.3(3) . . . . ?
C5 N1 C7 C8 -81.5(4) . . . . ?
N1 C7 C8 C9 178.0(3) . . . . ?
C10 C9 C8 C7 -72.9(4) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
C7 N1 C1 C2 174.0(3) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
O2 C3 C2 C1 -175.2(3) . . . . ?
C4 C3 C2 C1 3.7(5) . . . . ?
C12 C11 C10 C9 -174.1(3) . . . . ?
C8 C9 C10 C11 -178.0(3) . . . . ?
C13 N2 C19 C20 100.1(4) . . . . ?
C17 N2 C19 C20 -79.0(5) . . . . ?
N2 C19 C20 C21 -34.5(7) . . . . ?
C19 C20 C21 C22 178.7(5) . . . . ?
C20 C21 C22 C23 -176.8(7) . . . . ?
C21 C22 C23 C24 162.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.067

#============================================================================#
#      Luis Cunha-Silva @ REQUIMTE & DQB FCUP  *  17/12/2010  *   END         #
#============================================================================#

_database_code_depnum_ccdc_archive 'CCDC 970589'
