# 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.
# 
#  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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H16 N2 O2'
_chemical_formula_sum            'C11 H16 N2 O2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         208.26

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration syn

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

_cell_length_a                   5.7250(3)
_cell_length_b                   12.1060(7)
_cell_length_c                   16.4130(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1137.53(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      26.15
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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            6290
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         27.14
_reflns_number_total             2444
_reflns_number_gt                2078
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 > 2σ(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)+(0.0427P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.1(12)
_refine_ls_number_reflns         2444
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
O2 O 0.85211(16) 0.97697(8) 0.06399(7) 0.0275(3) Uani 1 1 d . . .
N2 N 0.2654(2) 0.90003(10) 0.01142(8) 0.0177(3) Uani 1 1 d . . .
C8 C 0.6904(2) 0.91440(11) 0.04144(8) 0.0171(3) Uani 1 1 d . . .
C5 C 0.3313(3) 1.04998(11) -0.09190(9) 0.0208(3) Uani 1 1 d . . .
C7 C 0.4436(2) 0.95044(11) 0.06634(9) 0.0171(3) Uani 1 1 d . . .
H7 H 0.4343 1.0308 0.0600 0.021 Uiso 1 1 calc R . .
C9 C 0.3839(3) 0.92273(12) 0.15529(9) 0.0230(3) Uani 1 1 d . . .
H9 H 0.2163 0.9359 0.1626 0.028 Uiso 1 1 calc R . .
N1 N 0.5279(2) 1.07321(11) -0.13174(9) 0.0319(3) Uani 1 1 d . . .
C4 C 0.1779(3) 1.13019(12) -0.06556(11) 0.0276(4) Uani 1 1 d . . .
H4 H 0.0409 1.1111 -0.0386 0.033 Uiso 1 1 calc R . .
C6 C 0.2840(3) 0.92894(12) -0.07695(9) 0.0235(3) Uani 1 1 d . . .
H6A H 0.1396 0.9087 -0.1040 0.028 Uiso 1 1 calc R . .
H6B H 0.4089 0.8858 -0.1011 0.028 Uiso 1 1 calc R . .
C1 C 0.5729(3) 1.18024(14) -0.14672(12) 0.0374(4) Uani 1 1 d . . .
H1 H 0.7075 1.1977 -0.1757 0.045 Uiso 1 1 calc R . .
C11 C 0.4306(3) 0.80196(13) 0.17677(10) 0.0332(4) Uani 1 1 d . . .
H11A H 0.3469 0.7550 0.1398 0.050 Uiso 1 1 calc R . .
H11B H 0.3792 0.7878 0.2315 0.050 Uiso 1 1 calc R . .
H11C H 0.5949 0.7872 0.1726 0.050 Uiso 1 1 calc R . .
C10 C 0.5132(3) 0.99978(14) 0.21342(10) 0.0348(4) Uani 1 1 d . . .
H10A H 0.4819 1.0751 0.1987 0.052 Uiso 1 1 calc R . .
H10B H 0.6780 0.9860 0.2099 0.052 Uiso 1 1 calc R . .
H10C H 0.4609 0.9867 0.2682 0.052 Uiso 1 1 calc R . .
C2 C 0.4314(3) 1.26525(13) -0.12163(11) 0.0338(4) Uani 1 1 d . . .
H2 H 0.4703 1.3383 -0.1327 0.041 Uiso 1 1 calc R . .
C3 C 0.2324(3) 1.23963(13) -0.08008(11) 0.0334(4) Uani 1 1 d . . .
H3 H 0.1340 1.2954 -0.0616 0.040 Uiso 1 1 calc R . .
O1 O 0.71184(17) 0.82704(8) 0.00239(7) 0.0265(3) Uani 1 1 d . . .
H23 H 0.116(3) 0.9238(13) 0.0314(10) 0.036(5) Uiso 1 1 d . . .
H22 H 0.269(3) 0.8238(14) 0.0137(10) 0.026(4) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O2 C8 1.2520(16) . ?
N2 C7 1.4921(18) . ?
N2 C6 1.4959(19) . ?
N2 H23 0.959(19) . ?
N2 H22 0.924(17) . ?
C8 O1 1.2427(17) . ?
C8 C7 1.5340(19) . ?
C5 N1 1.332(2) . ?
C5 C4 1.378(2) . ?
C5 C6 1.510(2) . ?
C7 C9 1.536(2) . ?
C7 H7 0.9800 . ?
C9 C10 1.526(2) . ?
C9 C11 1.527(2) . ?
C9 H9 0.9800 . ?
N1 C1 1.344(2) . ?
C4 C3 1.382(2) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 C2 1.373(2) . ?
C1 H1 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 C3 1.364(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

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
C7 N2 C6 116.18(11) . . ?
C7 N2 H23 106.2(10) . . ?
C6 N2 H23 108.9(10) . . ?
C7 N2 H22 111.7(10) . . ?
C6 N2 H22 105.8(10) . . ?
H23 N2 H22 107.7(14) . . ?
O1 C8 O2 126.47(13) . . ?
O1 C8 C7 118.05(11) . . ?
O2 C8 C7 115.47(12) . . ?
N1 C5 C4 122.92(14) . . ?
N1 C5 C6 115.85(13) . . ?
C4 C5 C6 121.23(14) . . ?
N2 C7 C8 110.65(11) . . ?
N2 C7 C9 109.42(11) . . ?
C8 C7 C9 113.33(12) . . ?
N2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C10 C9 C11 110.86(13) . . ?
C10 C9 C7 110.66(12) . . ?
C11 C9 C7 112.92(12) . . ?
C10 C9 H9 107.4 . . ?
C11 C9 H9 107.4 . . ?
C7 C9 H9 107.4 . . ?
C5 N1 C1 117.10(14) . . ?
C5 C4 C3 118.53(15) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N2 C6 C5 113.42(12) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C1 C2 123.68(17) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C2 C1 118.20(15) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.53(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?

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 N2 C7 C8 -60.54(16) . . . . ?
C6 N2 C7 C9 173.91(12) . . . . ?
O1 C8 C7 N2 -23.37(18) . . . . ?
O2 C8 C7 N2 157.42(12) . . . . ?
O1 C8 C7 C9 99.95(15) . . . . ?
O2 C8 C7 C9 -79.26(15) . . . . ?
N2 C7 C9 C10 -162.62(12) . . . . ?
C8 C7 C9 C10 73.38(15) . . . . ?
N2 C7 C9 C11 72.45(15) . . . . ?
C8 C7 C9 C11 -51.55(16) . . . . ?
C4 C5 N1 C1 -0.7(2) . . . . ?
C6 C5 N1 C1 179.24(14) . . . . ?
N1 C5 C4 C3 -1.0(2) . . . . ?
C6 C5 C4 C3 179.11(14) . . . . ?
C7 N2 C6 C5 -43.59(18) . . . . ?
N1 C5 C6 N2 119.98(15) . . . . ?
C4 C5 C6 N2 -60.13(19) . . . . ?
C5 N1 C1 C2 1.6(3) . . . . ?
N1 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C5 C4 C3 C2 1.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.036

_database_code_depnum_ccdc_archive 'CCDC 1015927'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H18 Cu N2 O5'
_chemical_formula_sum            'C17 H18 Cu N2 O5'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         393.87

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration syn

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

_cell_length_a                   9.3120(4)
_cell_length_b                   16.4050(8)
_cell_length_c                   24.1420(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3688.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.73
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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            45197
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.11
_reflns_number_total             8105
_reflns_number_gt                7153
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 > 2σ(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)+(0.0808P)²+8.6295P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.069(19)
_refine_ls_number_reflns         8105
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_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 0.80311(7) 0.79265(4) 0.28497(3) 0.02330(16) Uani 1 1 d . . .
Cu2 Cu 1.28535(9) 0.93208(4) 0.18987(3) 0.02821(18) Uani 1 1 d . . .
O6 O 1.2985(5) 1.0365(2) 0.22680(15) 0.0288(8) Uani 1 1 d . . .
O3 O 0.7926(5) 0.8455(2) 0.35543(15) 0.0277(8) Uani 1 1 d . . .
O1 O 0.6696(4) 0.8665(2) 0.24850(16) 0.0257(9) Uani 1 1 d . . .
O7 O 1.3396(4) 1.0929(2) 0.30858(17) 0.0259(8) Uani 1 1 d . . .
N2 N 0.8101(5) 0.7397(3) 0.21063(19) 0.0214(9) Uani 1 1 d . . .
N1 N 0.9633(5) 0.7170(3) 0.30180(18) 0.0214(9) Uani 1 1 d . . .
O8 O 1.2382(5) 0.9782(3) 0.11834(18) 0.0388(11) Uani 1 1 d . . .
N4 N 1.3671(5) 0.8921(3) 0.25969(18) 0.0187(9) Uani 1 1 d . . .
C28 C 1.3229(5) 1.0322(3) 0.2794(2) 0.0214(11) Uani 1 1 d . . .
C27 C 1.3228(5) 0.9470(3) 0.3049(2) 0.0198(10) Uani 1 1 d . . .
H27 H 1.2236 0.9335 0.3148 0.024 Uiso 1 1 calc R . .
O2 O 0.5974(4) 0.9107(3) 0.16573(17) 0.0300(9) Uani 1 1 d . . .
N3 N 1.3001(5) 0.8158(3) 0.16778(19) 0.0233(9) Uani 1 1 d . . .
C5 C 1.0067(6) 0.6707(3) 0.2583(2) 0.0210(11) Uani 1 1 d . . .
C26 C 1.3334(5) 0.8046(3) 0.2663(2) 0.0211(11) Uani 1 1 d . . .
H26A H 1.2401 0.7982 0.2836 0.025 Uiso 1 1 calc R . .
H26B H 1.4048 0.7787 0.2896 0.025 Uiso 1 1 calc R . .
C24 C 1.3644(5) 0.6838(3) 0.2007(2) 0.0252(12) Uani 1 1 d . . .
H24 H 1.3936 0.6507 0.2299 0.030 Uiso 1 1 calc R . .
C8 C 0.6698(5) 0.8643(3) 0.1950(2) 0.0216(11) Uani 1 1 d . . .
C9 C 0.7060(6) 0.7646(4) 0.1157(2) 0.0245(11) Uani 1 1 d . . .
H9A H 0.6332 0.7254 0.1265 0.029 Uiso 1 1 calc R . .
H9B H 0.6582 0.8077 0.0953 0.029 Uiso 1 1 calc R . .
C10 C 0.8095(5) 0.7233(3) 0.07786(19) 0.0190(10) Uani 1 1 d . . .
C25 C 1.3329(5) 0.7659(3) 0.2097(2) 0.0213(11) Uani 1 1 d . . .
C30 C 1.3574(6) 0.8797(3) 0.3976(2) 0.0213(11) Uani 1 1 d . . .
C11 C 0.9183(6) 0.7694(4) 0.0524(2) 0.0277(12) Uani 1 1 d . . .
H11 H 0.9250 0.8251 0.0590 0.033 Uiso 1 1 calc R . .
C23 C 1.3519(6) 0.6525(4) 0.1483(3) 0.0350(15) Uani 1 1 d . . .
H23 H 1.3702 0.5976 0.1415 0.042 Uiso 1 1 calc R . .
C22 C 1.3122(6) 0.7031(4) 0.1063(3) 0.0341(14) Uani 1 1 d . . .
H22 H 1.3001 0.6824 0.0707 0.041 Uiso 1 1 calc R . .
C15 C 0.8008(6) 0.6413(3) 0.0672(2) 0.0261(11) Uani 1 1 d . . .
H15 H 0.7297 0.6102 0.0840 0.031 Uiso 1 1 calc R . .
C4 C 1.1010(7) 0.6084(4) 0.2647(3) 0.0310(13) Uani 1 1 d . . .
H4 H 1.1254 0.5755 0.2348 0.037 Uiso 1 1 calc R . .
C35 C 1.2219(7) 0.8898(4) 0.4206(3) 0.0332(13) Uani 1 1 d . . .
H35 H 1.1659 0.9335 0.4089 0.040 Uiso 1 1 calc R . .
C12 C 1.0145(7) 0.7319(4) 0.0177(3) 0.0339(14) Uani 1 1 d . . .
H12 H 1.0874 0.7623 0.0015 0.041 Uiso 1 1 calc R . .
C7 C 0.7705(5) 0.8011(3) 0.1678(2) 0.0198(10) Uani 1 1 d . . .
H7 H 0.8586 0.8297 0.1570 0.024 Uiso 1 1 calc R . .
C29 C 1.4138(5) 0.9408(3) 0.3571(2) 0.0220(11) Uani 1 1 d . . .
H29A H 1.5110 0.9259 0.3468 0.026 Uiso 1 1 calc R . .
H29B H 1.4175 0.9938 0.3748 0.026 Uiso 1 1 calc R . .
C14 C 0.9005(7) 0.6038(4) 0.0304(2) 0.0320(13) Uani 1 1 d . . .
H14 H 0.8937 0.5484 0.0229 0.038 Uiso 1 1 calc R . .
C31 C 1.4389(7) 0.8147(4) 0.4144(3) 0.0337(14) Uani 1 1 d . . .
H31 H 1.5308 0.8078 0.4000 0.040 Uiso 1 1 calc R . .
C6 C 0.9486(5) 0.6980(4) 0.2026(2) 0.0249(12) Uani 1 1 d . . .
H6A H 1.0164 0.7347 0.1850 0.030 Uiso 1 1 calc R . .
H6B H 0.9357 0.6511 0.1786 0.030 Uiso 1 1 calc R . .
C3 C 1.1600(7) 0.5945(4) 0.3162(3) 0.0401(16) Uani 1 1 d . . .
H3 H 1.2256 0.5524 0.3210 0.048 Uiso 1 1 calc R . .
C33 C 1.2527(9) 0.7732(5) 0.4766(3) 0.055(2) Uani 1 1 d . . .
H33 H 1.2195 0.7389 0.5045 0.066 Uiso 1 1 calc R . .
C1 C 1.0194(7) 0.7023(4) 0.3521(3) 0.0345(14) Uani 1 1 d . . .
H1 H 0.9881 0.7331 0.3821 0.041 Uiso 1 1 calc R . .
C2 C 1.1219(9) 0.6431(4) 0.3606(3) 0.0427(17) Uani 1 1 d . . .
H2 H 1.1641 0.6359 0.3952 0.051 Uiso 1 1 calc R . .
C21 C 1.2897(6) 0.7855(4) 0.1163(2) 0.0278(12) Uani 1 1 d . . .
H21 H 1.2673 0.8201 0.0870 0.033 Uiso 1 1 calc R . .
C34 C 1.1684(8) 0.8386(5) 0.4592(3) 0.0481(18) Uani 1 1 d . . .
H34 H 1.0773 0.8468 0.4739 0.058 Uiso 1 1 calc R . .
C13 C 1.0047(7) 0.6486(4) 0.0065(2) 0.0329(14) Uani 1 1 d . . .
H13 H 1.0699 0.6241 -0.0175 0.039 Uiso 1 1 calc R . .
C32 C 1.3854(10) 0.7588(5) 0.4527(3) 0.054(2) Uani 1 1 d . . .
H32 H 1.4381 0.7127 0.4620 0.064 Uiso 1 1 calc R . .
O4 O 0.9243(5) 0.9532(3) 0.32805(19) 0.0401(11) Uani 1 1 d . . .
C17 C 0.8141(8) 0.9575(4) 0.4172(3) 0.0388(15) Uani 1 1 d . . .
H17A H 0.7543 0.9220 0.4389 0.058 Uiso 1 1 calc R . .
H17B H 0.7645 1.0078 0.4106 0.058 Uiso 1 1 calc R . .
H17C H 0.9016 0.9682 0.4369 0.058 Uiso 1 1 calc R . .
C16 C 0.8484(6) 0.9172(4) 0.3628(3) 0.0298(13) Uani 1 1 d . . .
O9 O 1.0012(6) 0.9515(3) 0.1222(2) 0.0479(13) Uani 1 1 d . . .
C36 C 1.1108(7) 0.9799(4) 0.0989(3) 0.0326(14) Uani 1 1 d . . .
C37 C 1.0967(8) 1.0153(6) 0.0424(3) 0.055(2) Uani 1 1 d . . .
H37A H 1.1888 1.0342 0.0300 0.082 Uiso 1 1 calc R . .
H37B H 1.0306 1.0602 0.0434 0.082 Uiso 1 1 calc R . .
H37C H 1.0616 0.9744 0.0174 0.082 Uiso 1 1 calc R . .
O5 O 0.6260(5) 0.6887(2) 0.31543(18) 0.0321(9) Uani 1 1 d . . .
O10 O 1.0371(4) 0.8975(3) 0.2304(2) 0.0367(11) Uani 1 1 d . . .
H41 H 0.742(6) 0.709(3) 0.205(2) 0.008(12) Uiso 1 1 d . . .
H42 H 1.462(6) 0.893(3) 0.257(2) 0.010(13) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 1.912(4) . ?
Cu1 O1 1.947(4) . ?
Cu1 N1 1.982(5) . ?
Cu1 N2 1.995(4) . ?
Cu2 O6 1.936(4) . ?
Cu2 O8 1.936(4) . ?
Cu2 N4 1.962(5) . ?
Cu2 N3 1.986(4) . ?
O6 C28 1.292(7) . ?
O3 C16 1.298(7) . ?
O1 C8 1.292(7) . ?
O7 C28 1.229(6) . ?
N2 C6 1.473(6) . ?
N2 C7 1.491(7) . ?
N2 H41 0.82(6) . ?
N1 C1 1.344(7) . ?
N1 C5 1.357(7) . ?
O8 C36 1.277(8) . ?
N4 C27 1.474(7) . ?
N4 C26 1.478(7) . ?
N4 H42 0.89(6) . ?
C28 C27 1.527(7) . ?
C27 C29 1.522(7) . ?
C27 H27 0.9800 . ?
O2 C8 1.238(7) . ?
N3 C25 1.337(7) . ?
N3 C21 1.342(7) . ?
C5 C4 1.356(8) . ?
C5 C6 1.518(7) . ?
C26 C25 1.506(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 C23 1.371(9) . ?
C24 C25 1.395(8) . ?
C24 H24 0.9300 . ?
C8 C7 1.544(7) . ?
C9 C10 1.491(7) . ?
C9 C7 1.517(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.371(8) . ?
C10 C11 1.406(8) . ?
C30 C31 1.370(8) . ?
C30 C35 1.389(8) . ?
C30 C29 1.495(8) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9300 . ?
C23 C22 1.362(10) . ?
C23 H23 0.9300 . ?
C22 C21 1.390(9) . ?
C22 H22 0.9300 . ?
C15 C14 1.425(8) . ?
C15 H15 0.9300 . ?
C4 C3 1.377(9) . ?
C4 H4 0.9300 . ?
C35 C34 1.351(9) . ?
C35 H35 0.9300 . ?
C12 C13 1.395(10) . ?
C12 H12 0.9300 . ?
C7 H7 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C14 C13 1.347(9) . ?
C14 H14 0.9300 . ?
C31 C32 1.395(10) . ?
C31 H31 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 C2 1.382(10) . ?
C3 H3 0.9300 . ?
C33 C32 1.384(13) . ?
C33 C34 1.394(11) . ?
C33 H33 0.9300 . ?
C1 C2 1.377(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C21 H21 0.9300 . ?
C34 H34 0.9300 . ?
C13 H13 0.9300 . ?
C32 H32 0.9300 . ?
O4 C16 1.245(8) . ?
C17 C16 1.506(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O9 C36 1.255(8) . ?
C36 C37 1.487(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
O3 Cu1 O1 95.01(17) . . ?
O3 Cu1 N1 98.05(18) . . ?
O1 Cu1 N1 164.36(17) . . ?
O3 Cu1 N2 178.42(19) . . ?
O1 Cu1 N2 83.41(17) . . ?
N1 Cu1 N2 83.53(18) . . ?
O6 Cu2 O8 94.55(18) . . ?
O6 Cu2 N4 82.86(18) . . ?
O8 Cu2 N4 170.01(19) . . ?
O6 Cu2 N3 165.91(19) . . ?
O8 Cu2 N3 98.7(2) . . ?
N4 Cu2 N3 83.26(19) . . ?
C28 O6 Cu2 114.5(3) . . ?
C16 O3 Cu1 120.8(4) . . ?
C8 O1 Cu1 115.7(3) . . ?
C6 N2 C7 116.1(4) . . ?
C6 N2 Cu1 110.5(3) . . ?
C7 N2 Cu1 108.8(3) . . ?
C6 N2 H41 112(4) . . ?
C7 N2 H41 97(4) . . ?
Cu1 N2 H41 112(4) . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Cu1 126.2(4) . . ?
C5 N1 Cu1 114.6(3) . . ?
C36 O8 Cu2 123.2(4) . . ?
C27 N4 C26 117.1(4) . . ?
C27 N4 Cu2 108.8(3) . . ?
C26 N4 Cu2 109.5(3) . . ?
C27 N4 H42 109(4) . . ?
C26 N4 H42 103(4) . . ?
Cu2 N4 H42 109(4) . . ?
O7 C28 O6 122.8(5) . . ?
O7 C28 C27 120.7(5) . . ?
O6 C28 C27 116.5(4) . . ?
N4 C27 C29 114.6(4) . . ?
N4 C27 C28 105.2(4) . . ?
C29 C27 C28 113.3(4) . . ?
N4 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C25 N3 C21 119.5(5) . . ?
C25 N3 Cu2 113.6(4) . . ?
C21 N3 Cu2 126.8(4) . . ?
C4 C5 N1 121.8(5) . . ?
C4 C5 C6 123.6(5) . . ?
N1 C5 C6 114.5(5) . . ?
N4 C26 C25 108.2(4) . . ?
N4 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
N4 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
O2 C8 O1 123.5(5) . . ?
O2 C8 C7 120.0(5) . . ?
O1 C8 C7 116.4(5) . . ?
C10 C9 C7 115.5(4) . . ?
C10 C9 H9A 108.4 . . ?
C7 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 C9 121.5(5) . . ?
C11 C10 C9 119.3(5) . . ?
N3 C25 C24 121.4(5) . . ?
N3 C25 C26 115.4(5) . . ?
C24 C25 C26 123.2(5) . . ?
C31 C30 C35 118.5(6) . . ?
C31 C30 C29 121.4(5) . . ?
C35 C30 C29 120.1(5) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C10 C15 C14 120.1(5) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C34 C35 C30 122.5(7) . . ?
C34 C35 H35 118.7 . . ?
C30 C35 H35 118.7 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C7 C9 114.0(4) . . ?
N2 C7 C8 108.0(4) . . ?
C9 C7 C8 112.1(4) . . ?
N2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C30 C29 C27 113.0(4) . . ?
C30 C29 H29A 109.0 . . ?
C27 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C27 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
N2 C6 C5 109.4(4) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C32 C33 C34 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
N3 C21 C22 120.7(6) . . ?
N3 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C35 C34 C33 118.6(7) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C16 O3 124.5(6) . . ?
O4 C16 C17 120.0(6) . . ?
O3 C16 C17 115.5(6) . . ?
O9 C36 O8 125.6(6) . . ?
O9 C36 C37 119.0(6) . . ?
O8 C36 C37 115.3(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O8 Cu2 O6 C28 176.6(4) . . . . ?
N4 Cu2 O6 C28 -13.1(4) . . . . ?
N3 Cu2 O6 C28 -23.1(10) . . . . ?
O1 Cu1 O3 C16 -70.1(4) . . . . ?
N1 Cu1 O3 C16 101.2(4) . . . . ?
O3 Cu1 O1 C8 164.3(4) . . . . ?
N1 Cu1 O1 C8 17.8(9) . . . . ?
N2 Cu1 O1 C8 -15.7(4) . . . . ?
O1 Cu1 N2 C6 153.0(4) . . . . ?
N1 Cu1 N2 C6 -18.4(4) . . . . ?
O1 Cu1 N2 C7 24.5(3) . . . . ?
N1 Cu1 N2 C7 -146.9(3) . . . . ?
O3 Cu1 N1 C1 10.7(5) . . . . ?
O1 Cu1 N1 C1 157.1(6) . . . . ?
N2 Cu1 N1 C1 -169.5(5) . . . . ?
O3 Cu1 N1 C5 -176.7(4) . . . . ?
O1 Cu1 N1 C5 -30.4(9) . . . . ?
N2 Cu1 N1 C5 3.1(4) . . . . ?
O6 Cu2 O8 C36 -101.5(5) . . . . ?
N3 Cu2 O8 C36 83.3(5) . . . . ?
O6 Cu2 N4 C27 28.6(3) . . . . ?
N3 Cu2 N4 C27 -153.8(3) . . . . ?
O6 Cu2 N4 C26 157.7(3) . . . . ?
N3 Cu2 N4 C26 -24.7(3) . . . . ?
Cu2 O6 C28 O7 177.2(4) . . . . ?
Cu2 O6 C28 C27 -5.7(6) . . . . ?
C26 N4 C27 C29 73.8(6) . . . . ?
Cu2 N4 C27 C29 -161.3(3) . . . . ?
C26 N4 C27 C28 -161.1(4) . . . . ?
Cu2 N4 C27 C28 -36.3(4) . . . . ?
O7 C28 C27 N4 -154.7(5) . . . . ?
O6 C28 C27 N4 28.2(6) . . . . ?
O7 C28 C27 C29 -28.9(6) . . . . ?
O6 C28 C27 C29 154.0(5) . . . . ?
O6 Cu2 N3 C25 19.9(10) . . . . ?
O8 Cu2 N3 C25 -180.0(4) . . . . ?
N4 Cu2 N3 C25 9.9(3) . . . . ?
O6 Cu2 N3 C21 -155.6(7) . . . . ?
O8 Cu2 N3 C21 4.5(5) . . . . ?
N4 Cu2 N3 C21 -165.6(5) . . . . ?
C1 N1 C5 C4 2.3(8) . . . . ?
Cu1 N1 C5 C4 -170.8(4) . . . . ?
C1 N1 C5 C6 -173.9(5) . . . . ?
Cu1 N1 C5 C6 12.9(6) . . . . ?
C27 N4 C26 C25 158.3(4) . . . . ?
Cu2 N4 C26 C25 33.8(4) . . . . ?
Cu1 O1 C8 O2 -175.7(4) . . . . ?
Cu1 O1 C8 C7 2.6(6) . . . . ?
C7 C9 C10 C15 116.3(6) . . . . ?
C7 C9 C10 C11 -63.9(6) . . . . ?
C21 N3 C25 C24 3.6(7) . . . . ?
Cu2 N3 C25 C24 -172.2(4) . . . . ?
C21 N3 C25 C26 -176.5(4) . . . . ?
Cu2 N3 C25 C26 7.6(5) . . . . ?
C23 C24 C25 N3 -4.5(7) . . . . ?
C23 C24 C25 C26 175.6(5) . . . . ?
N4 C26 C25 N3 -27.4(6) . . . . ?
N4 C26 C25 C24 152.4(4) . . . . ?
C15 C10 C11 C12 -0.5(8) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C25 C24 C23 C22 1.5(8) . . . . ?
C24 C23 C22 C21 2.2(9) . . . . ?
C11 C10 C15 C14 -0.5(8) . . . . ?
C9 C10 C15 C14 179.4(5) . . . . ?
N1 C5 C4 C3 -3.5(9) . . . . ?
C6 C5 C4 C3 172.5(6) . . . . ?
C31 C30 C35 C34 0.8(9) . . . . ?
C29 C30 C35 C34 -176.9(6) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C6 N2 C7 C9 81.3(5) . . . . ?
Cu1 N2 C7 C9 -153.4(3) . . . . ?
C6 N2 C7 C8 -153.4(4) . . . . ?
Cu1 N2 C7 C8 -28.1(4) . . . . ?
C10 C9 C7 N2 -74.7(6) . . . . ?
C10 C9 C7 C8 162.2(4) . . . . ?
O2 C8 C7 N2 -164.1(4) . . . . ?
O1 C8 C7 N2 17.6(6) . . . . ?
O2 C8 C7 C9 -37.7(7) . . . . ?
O1 C8 C7 C9 144.0(5) . . . . ?
C31 C30 C29 C27 120.7(6) . . . . ?
C35 C30 C29 C27 -61.6(7) . . . . ?
N4 C27 C29 C30 -90.6(5) . . . . ?
C28 C27 C29 C30 148.7(4) . . . . ?
C10 C15 C14 C13 0.8(9) . . . . ?
C35 C30 C31 C32 1.6(9) . . . . ?
C29 C30 C31 C32 179.2(6) . . . . ?
C7 N2 C6 C5 153.3(4) . . . . ?
Cu1 N2 C6 C5 28.9(5) . . . . ?
C4 C5 C6 N2 156.1(5) . . . . ?
N1 C5 C6 N2 -27.7(6) . . . . ?
C5 C4 C3 C2 0.7(10) . . . . ?
C5 N1 C1 C2 1.6(9) . . . . ?
Cu1 N1 C1 C2 173.8(5) . . . . ?
N1 C1 C2 C3 -4.1(11) . . . . ?
C4 C3 C2 C1 2.9(11) . . . . ?
C25 N3 C21 C22 0.2(8) . . . . ?
Cu2 N3 C21 C22 175.5(4) . . . . ?
C23 C22 C21 N3 -3.1(8) . . . . ?
C30 C35 C34 C33 0.0(11) . . . . ?
C32 C33 C34 C35 -3.2(12) . . . . ?
C15 C14 C13 C12 -0.1(10) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C34 C33 C32 C31 5.4(12) . . . . ?
C30 C31 C32 C33 -4.6(11) . . . . ?
Cu1 O3 C16 O4 -7.8(8) . . . . ?
Cu1 O3 C16 C17 171.2(4) . . . . ?
Cu2 O8 C36 O9 -1.2(9) . . . . ?
Cu2 O8 C36 C37 -178.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.120

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.128 -0.025 0.559 56 5 ' '
2 0.128 0.475 0.941 56 4 ' '
3 0.372 0.525 0.441 56 4 ' '
4 0.628 0.025 0.059 56 5 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1015928'
#######################################################################
#
#                 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_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H16 Cl Cu N3 O2'
_chemical_formula_sum            'C17 H16 Cl Cu N3 O2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         393.32

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'
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   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration syn

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

_cell_length_a                   9.0560(10)
_cell_length_b                   7.5330(10)
_cell_length_c                   12.1700(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.010(4)
_cell_angle_gamma                90.00
_cell_volume                     830.22(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2509
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.30
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.9159
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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            6084
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.67
_reflns_number_total             3034
_reflns_number_gt                2865
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 > 2σ(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)+(0.0000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(13)
_refine_ls_number_reflns         3034
_refine_ls_number_parameters     225
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.52208(4) 0.95604(5) 0.82566(2) 0.01393(11) Uani 1 1 d . . .
Cl1 Cl 0.31185(9) 0.87659(13) 0.74404(6) 0.0250(2) Uani 1 1 d . . .
O1 O 0.4815(2) 0.8183(3) 0.95780(16) 0.0165(5) Uani 1 1 d . . .
N3 N 1.2163(3) 0.9399(5) 1.0579(2) 0.0170(6) Uani 1 1 d . . .
C7 C 0.7359(3) 0.8891(4) 0.9974(2) 0.0111(6) Uani 1 1 d . . .
H7 H 0.7995 0.7931 0.9708 0.013 Uiso 1 1 calc R . .
C9 C 0.8105(3) 0.9694(6) 1.0979(2) 0.0145(6) Uani 1 1 d . . .
H9A H 0.7739 1.0895 1.1070 0.017 Uiso 1 1 calc R . .
H9B H 0.7799 0.9021 1.1619 0.017 Uiso 1 1 calc R . .
N2 N 0.7115(3) 1.0119(3) 0.90461(19) 0.0111(6) Uani 1 1 d . . .
C10 C 0.9757(3) 0.9760(5) 1.0966(2) 0.0134(6) Uani 1 1 d . . .
C17 C 1.0742(3) 0.9202(4) 1.0197(2) 0.0152(7) Uani 1 1 d . . .
H17 H 1.0491 0.8751 0.9510 0.018 Uiso 1 1 calc R . .
C11 C 1.0620(3) 1.0358(4) 1.1877(2) 0.0145(6) Uani 1 1 d . . .
N1 N 0.6261(3) 1.0660(4) 0.69956(19) 0.0156(6) Uani 1 1 d . . .
C6 C 0.8324(3) 1.0296(5) 0.8231(2) 0.0151(6) Uani 1 1 d . . .
H6A H 0.8800 0.9157 0.8124 0.018 Uiso 1 1 calc R . .
H6B H 0.9057 1.1130 0.8498 0.018 Uiso 1 1 calc R . .
C4 C 0.8577(4) 1.1731(5) 0.6372(3) 0.0212(8) Uani 1 1 d . . .
H4 H 0.9579 1.1914 0.6498 0.025 Uiso 1 1 calc R . .
C5 C 0.7702(3) 1.0940(4) 0.7168(2) 0.0149(7) Uani 1 1 d . . .
C16 C 1.2130(3) 1.0107(4) 1.1612(2) 0.0166(7) Uani 1 1 d . . .
C8 C 0.5865(3) 0.8060(4) 1.0283(2) 0.0143(7) Uani 1 1 d . . .
C14 C 1.2860(4) 1.1270(5) 1.3327(3) 0.0248(8) Uani 1 1 d . . .
H14 H 1.3595 1.1587 1.3823 0.030 Uiso 1 1 calc R . .
C1 C 0.5660(4) 1.1141(5) 0.6044(2) 0.0231(8) Uani 1 1 d . . .
H1 H 0.4659 1.0936 0.5930 0.028 Uiso 1 1 calc R . .
C15 C 1.3263(3) 1.0561(5) 1.2328(2) 0.0202(7) Uani 1 1 d . . .
H15 H 1.4249 1.0393 1.2142 0.024 Uiso 1 1 calc R . .
C2 C 0.6459(4) 1.1923(5) 0.5233(3) 0.0273(9) Uani 1 1 d . . .
H2 H 0.6013 1.2242 0.4573 0.033 Uiso 1 1 calc R . .
C12 C 1.0253(4) 1.1080(5) 1.2912(3) 0.0180(7) Uani 1 1 d . . .
H12 H 0.9273 1.1251 1.3112 0.022 Uiso 1 1 calc R . .
C13 C 1.1391(4) 1.1529(5) 1.3620(3) 0.0242(8) Uani 1 1 d . . .
H13 H 1.1169 1.2011 1.4304 0.029 Uiso 1 1 calc R . .
C3 C 0.7952(4) 1.2237(5) 0.5402(2) 0.0244(8) Uani 1 1 d . . .
H3 H 0.8517 1.2785 0.4862 0.029 Uiso 1 1 calc R . .
O2 O 0.5744(2) 0.7285(3) 1.11526(17) 0.0234(6) Uani 1 1 d . . .
H23 H 1.296(4) 0.924(6) 1.022(3) 0.034(11) Uiso 1 1 d . . .
H22 H 0.700(4) 1.125(5) 0.933(3) 0.016(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.949(2) . ?
Cu1 N1 1.982(2) . ?
Cu1 N2 2.010(3) . ?
Cu1 Cl1 2.2291(9) . ?
Cu1 O2 2.344(2) 2_657 ?
O1 C8 1.283(4) . ?
N3 C16 1.367(4) . ?
N3 C17 1.376(4) . ?
N3 H23 0.85(4) . ?
C7 N2 1.477(4) . ?
C7 C9 1.522(4) . ?
C7 C8 1.538(4) . ?
C7 H7 0.9800 . ?
C9 C10 1.497(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 C6 1.484(4) . ?
N2 H22 0.92(4) . ?
C10 C17 1.360(4) . ?
C10 C11 1.429(4) . ?
C17 H17 0.9300 . ?
C11 C12 1.411(4) . ?
C11 C16 1.418(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.338(4) . ?
C6 C5 1.492(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C3 1.364(5) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C16 C15 1.389(4) . ?
C8 O2 1.213(4) . ?
C14 C15 1.377(5) . ?
C14 C13 1.391(5) . ?
C14 H14 0.9300 . ?
C1 C2 1.359(5) . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C2 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
O2 Cu1 2.344(2) 2_647 ?

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 N1 162.00(10) . . ?
O1 Cu1 N2 82.99(9) . . ?
N1 Cu1 N2 82.94(10) . . ?
O1 Cu1 Cl1 93.66(7) . . ?
N1 Cu1 Cl1 99.96(8) . . ?
N2 Cu1 Cl1 176.14(8) . . ?
O1 Cu1 O2 98.21(9) . 2_657 ?
N1 Cu1 O2 92.79(10) . 2_657 ?
N2 Cu1 O2 89.31(9) . 2_657 ?
Cl1 Cu1 O2 93.06(6) . 2_657 ?
C8 O1 Cu1 116.78(19) . . ?
C16 N3 C17 109.4(2) . . ?
C16 N3 H23 123(2) . . ?
C17 N3 H23 127(2) . . ?
N2 C7 C9 115.6(3) . . ?
N2 C7 C8 108.1(2) . . ?
C9 C7 C8 110.8(2) . . ?
N2 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C10 C9 C7 116.6(2) . . ?
C10 C9 H9A 108.1 . . ?
C7 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C7 N2 C6 117.2(2) . . ?
C7 N2 Cu1 111.22(18) . . ?
C6 N2 Cu1 109.20(18) . . ?
C7 N2 H22 108(2) . . ?
C6 N2 H22 104(2) . . ?
Cu1 N2 H22 106(2) . . ?
C17 C10 C11 105.8(3) . . ?
C17 C10 C9 130.7(3) . . ?
C11 C10 C9 123.3(2) . . ?
C10 C17 N3 110.3(3) . . ?
C10 C17 H17 124.8 . . ?
N3 C17 H17 124.8 . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 C10 133.2(3) . . ?
C16 C11 C10 108.0(3) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 114.1(2) . . ?
N2 C6 C5 109.3(2) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.9(3) . . ?
C4 C5 C6 122.0(3) . . ?
N3 C16 C15 131.1(3) . . ?
N3 C16 C11 106.4(3) . . ?
C15 C16 C11 122.5(3) . . ?
O2 C8 O1 123.4(3) . . ?
O2 C8 C7 119.2(3) . . ?
O1 C8 C7 117.3(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C14 C15 C16 117.0(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 O2 Cu1 136.2(2) . 2_647 ?

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
N1 Cu1 O1 C8 32.6(5) . . . . ?
N2 Cu1 O1 C8 -6.3(2) . . . . ?
Cl1 Cu1 O1 C8 171.8(2) . . . . ?
O2 Cu1 O1 C8 -94.5(2) 2_657 . . . ?
N2 C7 C9 C10 -84.8(4) . . . . ?
C8 C7 C9 C10 151.8(3) . . . . ?
C9 C7 N2 C6 88.3(3) . . . . ?
C8 C7 N2 C6 -146.8(3) . . . . ?
C9 C7 N2 Cu1 -145.1(2) . . . . ?
C8 C7 N2 Cu1 -20.2(3) . . . . ?
O1 Cu1 N2 C7 15.31(18) . . . . ?
N1 Cu1 N2 C7 -153.4(2) . . . . ?
O2 Cu1 N2 C7 113.67(19) 2_657 . . . ?
O1 Cu1 N2 C6 146.2(2) . . . . ?
N1 Cu1 N2 C6 -22.5(2) . . . . ?
O2 Cu1 N2 C6 -115.4(2) 2_657 . . . ?
C7 C9 C10 C17 -0.6(6) . . . . ?
C7 C9 C10 C11 -175.5(3) . . . . ?
C11 C10 C17 N3 0.6(4) . . . . ?
C9 C10 C17 N3 -175.0(4) . . . . ?
C16 N3 C17 C10 -0.4(4) . . . . ?
C17 C10 C11 C12 179.9(4) . . . . ?
C9 C10 C11 C12 -4.1(6) . . . . ?
C17 C10 C11 C16 -0.7(4) . . . . ?
C9 C10 C11 C16 175.4(3) . . . . ?
O1 Cu1 N1 C1 153.2(3) . . . . ?
N2 Cu1 N1 C1 -168.0(3) . . . . ?
Cl1 Cu1 N1 C1 14.6(3) . . . . ?
O2 Cu1 N1 C1 -79.0(3) 2_657 . . . ?
O1 Cu1 N1 C5 -27.8(5) . . . . ?
N2 Cu1 N1 C5 11.0(2) . . . . ?
Cl1 Cu1 N1 C5 -166.4(2) . . . . ?
O2 Cu1 N1 C5 100.0(2) 2_657 . . . ?
C7 N2 C6 C5 156.9(3) . . . . ?
Cu1 N2 C6 C5 29.3(3) . . . . ?
C1 N1 C5 C4 0.3(5) . . . . ?
Cu1 N1 C5 C4 -178.8(3) . . . . ?
C1 N1 C5 C6 -177.3(3) . . . . ?
Cu1 N1 C5 C6 3.6(4) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
N2 C6 C5 N1 -22.3(4) . . . . ?
N2 C6 C5 C4 160.1(3) . . . . ?
C17 N3 C16 C15 -179.4(3) . . . . ?
C17 N3 C16 C11 -0.1(4) . . . . ?
C12 C11 C16 N3 180.0(3) . . . . ?
C10 C11 C16 N3 0.4(4) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
C10 C11 C16 C15 179.9(3) . . . . ?
Cu1 O1 C8 O2 177.9(3) . . . . ?
Cu1 O1 C8 C7 -4.4(4) . . . . ?
N2 C7 C8 O2 -165.6(3) . . . . ?
C9 C7 C8 O2 -37.9(4) . . . . ?
N2 C7 C8 O1 16.6(4) . . . . ?
C9 C7 C8 O1 144.2(3) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Cu1 N1 C1 C2 178.6(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
N3 C16 C15 C14 179.6(3) . . . . ?
C11 C16 C15 C14 0.3(5) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C15 C14 C13 C12 -0.1(6) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
O1 C8 O2 Cu1 45.3(5) . . . 2_647 ?
C7 C8 O2 Cu1 -132.4(3) . . . 2_647 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.062

_database_code_depnum_ccdc_archive 'CCDC 1015929'
