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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 Cl2 Cu N4 O4'
_chemical_formula_weight         478.81

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4513(4)
_cell_length_b                   8.8335(4)
_cell_length_c                   13.1616(6)
_cell_angle_alpha                92.630(4)
_cell_angle_beta                 94.799(4)
_cell_angle_gamma                96.103(3)
_cell_volume                     972.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15689
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            15689
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4420
_reflns_number_gt                3645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'

_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)+(0.0654P)²+0.9107P] 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         4420
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.09505(5) 0.20221(4) 0.25041(3) 0.04687(14) Uani 1 1 d . . .
Cl2 Cl 0.51645(9) 0.50465(9) 0.21374(6) 0.04548(19) Uani 1 1 d . . .
Cl1 Cl -0.12350(13) 0.04052(11) 0.30672(8) 0.0687(3) Uani 1 1 d . . .
N4 N -0.0186(3) 0.2481(3) 0.11778(19) 0.0440(6) Uani 1 1 d . . .
N3 N 0.2357(3) 0.1164(3) 0.1510(2) 0.0448(6) Uani 1 1 d . . .
N2 N 0.2508(3) 0.1815(3) 0.3681(2) 0.0495(6) Uani 1 1 d . . .
N1 N 0.0901(3) 0.4109(3) 0.33075(18) 0.0411(5) Uani 1 1 d . . .
O1 O 0.4535(4) 0.4249(4) 0.1206(2) 0.0867(9) Uani 1 1 d . . .
C13 C 0.0627(4) 0.2243(3) 0.0363(2) 0.0408(6) Uani 1 1 d . . .
O3 O 0.6544(4) 0.5996(4) 0.1968(3) 0.0969(11) Uani 1 1 d . . .
C17 C -0.1601(4) 0.3021(4) 0.1049(2) 0.0498(7) Uani 1 1 d . . .
H17 H -0.2192 0.3126 0.1609 0.060 Uiso 1 1 calc R . .
C5 C 0.1861(3) 0.4225(3) 0.4180(2) 0.0423(6) Uani 1 1 d . . .
C1 C 0.0112(4) 0.5292(4) 0.3069(3) 0.0491(7) Uani 1 1 d . . .
H1 H -0.0564 0.5216 0.2469 0.059 Uiso 1 1 calc R . .
C14 C 0.0061(4) 0.2603(4) -0.0599(2) 0.0515(7) Uani 1 1 d . . .
H14 H 0.0633 0.2430 -0.1159 0.062 Uiso 1 1 calc R . .
C4 C 0.2038(4) 0.5532(4) 0.4827(3) 0.0515(8) Uani 1 1 d . . .
H4 H 0.2703 0.5586 0.5431 0.062 Uiso 1 1 calc R . .
C12 C 0.2104(4) 0.1495(3) 0.0585(2) 0.0433(6) Uani 1 1 d . . .
O2 O 0.5640(5) 0.3989(4) 0.2850(2) 0.0894(10) Uani 1 1 d . . .
C6 C 0.2722(4) 0.2877(4) 0.4376(2) 0.0465(7) Uani 1 1 d . . .
O4 O 0.4028(4) 0.5901(5) 0.2548(3) 0.0925(10) Uani 1 1 d . . .
C16 C -0.2208(4) 0.3426(4) 0.0108(3) 0.0534(8) Uani 1 1 d . . .
H16 H -0.3180 0.3831 0.0038 0.064 Uiso 1 1 calc R . .
C3 C 0.1221(5) 0.6747(4) 0.4568(3) 0.0603(9) Uani 1 1 d . . .
H3 H 0.1324 0.7630 0.4992 0.072 Uiso 1 1 calc R . .
C2 C 0.0259(5) 0.6629(4) 0.3678(3) 0.0576(9) Uani 1 1 d . . .
H2 H -0.0295 0.7438 0.3481 0.069 Uiso 1 1 calc R . .
C10 C 0.3694(4) 0.0324(4) 0.1865(3) 0.0580(9) Uani 1 1 d . . .
H10A H 0.4654 0.1027 0.2023 0.070 Uiso 1 1 calc R . .
H10B H 0.3894 -0.0408 0.1331 0.070 Uiso 1 1 calc R . .
C15 C -0.1371(4) 0.3227(4) -0.0717(3) 0.0560(8) Uani 1 1 d . . .
H15 H -0.1759 0.3507 -0.1356 0.067 Uiso 1 1 calc R . .
C11 C 0.3108(5) 0.1188(5) -0.0258(3) 0.0634(9) Uani 1 1 d . . .
H11A H 0.4130 0.0945 0.0022 0.095 Uiso 1 1 calc R . .
H11B H 0.3251 0.2075 -0.0649 0.095 Uiso 1 1 calc R . .
H11C H 0.2592 0.0344 -0.0691 0.095 Uiso 1 1 calc R . .
C9 C 0.3282(5) -0.0493(4) 0.2800(3) 0.0684(10) Uani 1 1 d . . .
H9A H 0.2192 -0.0975 0.2684 0.082 Uiso 1 1 calc R . .
H9B H 0.3972 -0.1294 0.2893 0.082 Uiso 1 1 calc R . .
C7 C 0.3754(5) 0.2821(5) 0.5346(3) 0.0689(10) Uani 1 1 d . . .
H7A H 0.4846 0.2806 0.5198 0.103 Uiso 1 1 calc R . .
H7B H 0.3417 0.1916 0.5684 0.103 Uiso 1 1 calc R . .
H7C H 0.3664 0.3703 0.5783 0.103 Uiso 1 1 calc R . .
C8 C 0.3432(5) 0.0493(4) 0.3762(3) 0.0691(11) Uani 1 1 d . . .
H8A H 0.3068 -0.0114 0.4310 0.083 Uiso 1 1 calc R . .
H8B H 0.4550 0.0856 0.3938 0.083 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 N2 1.975(3) . ?
Cu1 N4 2.000(2) . ?
Cu1 N3 2.015(3) . ?
Cu1 N1 2.089(2) . ?
Cu1 Cl1 2.4013(11) . ?
Cl2 O3 1.402(3) . ?
Cl2 O4 1.410(3) . ?
Cl2 O2 1.418(3) . ?
Cl2 O1 1.420(3) . ?
N4 C17 1.335(4) . ?
N4 C13 1.341(4) . ?
N3 C12 1.271(4) . ?
N3 C10 1.472(4) . ?
N2 C6 1.268(4) . ?
N2 C8 1.476(4) . ?
N1 C1 1.334(4) . ?
N1 C5 1.343(4) . ?
C13 C14 1.379(4) . ?
C13 C12 1.488(4) . ?
C17 C16 1.378(4) . ?
C5 C4 1.390(4) . ?
C5 C6 1.482(4) . ?
C1 C2 1.386(5) . ?
C14 C15 1.382(5) . ?
C4 C3 1.377(5) . ?
C12 C11 1.484(5) . ?
C6 C7 1.491(4) . ?
C16 C15 1.360(5) . ?
C3 C2 1.362(6) . ?
C10 C9 1.502(5) . ?
C9 C8 1.491(6) . ?

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
N2 Cu1 N4 166.64(12) . . ?
N2 Cu1 N3 92.32(11) . . ?
N4 Cu1 N3 79.44(10) . . ?
N2 Cu1 N1 79.48(10) . . ?
N4 Cu1 N1 99.10(10) . . ?
N3 Cu1 N1 136.04(10) . . ?
N2 Cu1 Cl1 97.19(9) . . ?
N4 Cu1 Cl1 96.03(8) . . ?
N3 Cu1 Cl1 119.56(8) . . ?
N1 Cu1 Cl1 104.35(7) . . ?
O3 Cl2 O4 110.7(2) . . ?
O3 Cl2 O2 106.8(2) . . ?
O4 Cl2 O2 109.4(2) . . ?
O3 Cl2 O1 109.2(2) . . ?
O4 Cl2 O1 111.3(2) . . ?
O2 Cl2 O1 109.4(2) . . ?
C17 N4 C13 119.4(3) . . ?
C17 N4 Cu1 126.6(2) . . ?
C13 N4 Cu1 114.05(19) . . ?
C12 N3 C10 122.4(3) . . ?
C12 N3 Cu1 116.4(2) . . ?
C10 N3 Cu1 121.0(2) . . ?
C6 N2 C8 119.8(3) . . ?
C6 N2 Cu1 118.0(2) . . ?
C8 N2 Cu1 122.3(2) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Cu1 130.0(2) . . ?
C5 N1 Cu1 111.8(2) . . ?
N4 C13 C14 121.3(3) . . ?
N4 C13 C12 114.4(2) . . ?
C14 C13 C12 124.1(3) . . ?
N4 C17 C16 121.6(3) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.5(3) . . ?
N1 C1 C2 122.6(3) . . ?
C13 C14 C15 118.9(3) . . ?
C3 C4 C5 119.5(3) . . ?
N3 C12 C11 126.6(3) . . ?
N3 C12 C13 114.3(3) . . ?
C11 C12 C13 119.2(3) . . ?
N2 C6 C5 115.8(3) . . ?
N2 C6 C7 123.9(3) . . ?
C5 C6 C7 120.2(3) . . ?
C15 C16 C17 119.4(3) . . ?
C2 C3 C4 118.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
N3 C10 C9 109.3(3) . . ?
C16 C15 C14 119.4(3) . . ?
C8 C9 C10 114.9(3) . . ?
N2 C8 C9 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 975407'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 Br Cl Cu N4 O4'
_chemical_formula_weight         523.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2691(17)
_cell_length_b                   8.8985(8)
_cell_length_c                   12.9934(15)
_cell_angle_alpha                92.082(9)
_cell_angle_beta                 94.504(13)
_cell_angle_gamma                96.468(12)
_cell_volume                     946.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8305
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            8305
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4255
_reflns_number_gt                3273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'


_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)+(0.0485P)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         4255
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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 0.09356(5) 0.20434(4) 0.25153(3) 0.03346(13) Uani 1 1 d . . .
Cl2 Cl 0.51525(11) 0.50660(9) 0.21363(6) 0.0373(2) Uani 1 1 d . . .
Br1 Br -0.14302(5) 0.03799(4) 0.31258(3) 0.04960(14) Uani 1 1 d . . .
N4 N -0.0210(3) 0.2476(3) 0.11902(19) 0.0327(6) Uani 1 1 d . . .
N3 N 0.2343(3) 0.1161(3) 0.1532(2) 0.0340(6) Uani 1 1 d . . .
N2 N 0.2495(4) 0.1828(3) 0.3691(2) 0.0375(7) Uani 1 1 d . . .
N1 N 0.0890(3) 0.4089(3) 0.32972(19) 0.0319(6) Uani 1 1 d . . .
O1 O 0.4430(4) 0.4259(3) 0.1236(2) 0.0755(10) Uani 1 1 d . . .
C13 C 0.0625(4) 0.2239(3) 0.0374(2) 0.0314(7) Uani 1 1 d . . .
O3 O 0.6573(4) 0.5964(3) 0.1911(3) 0.0781(10) Uani 1 1 d . . .
C17 C -0.1640(4) 0.3015(4) 0.1050(3) 0.0378(8) Uani 1 1 d . . .
H17 H -0.2243 0.3136 0.1616 0.045 Uiso 1 1 calc R . .
C5 C 0.1867(4) 0.4215(4) 0.4167(2) 0.0331(7) Uani 1 1 d . . .
C1 C 0.0092(4) 0.5248(4) 0.3052(3) 0.0385(8) Uani 1 1 d . . .
H1 H -0.0611 0.5158 0.2453 0.046 Uiso 1 1 calc R . .
C14 C 0.0074(5) 0.2576(4) -0.0590(3) 0.0437(9) Uani 1 1 d . . .
H14 H 0.0665 0.2395 -0.1153 0.052 Uiso 1 1 calc R . .
C4 C 0.2059(5) 0.5502(4) 0.4803(3) 0.0416(8) Uani 1 1 d . . .
H4 H 0.2739 0.5562 0.5411 0.050 Uiso 1 1 calc R . .
C12 C 0.2109(4) 0.1498(3) 0.0603(2) 0.0340(7) Uani 1 1 d . . .
O2 O 0.5604(4) 0.4043(3) 0.2878(2) 0.0714(9) Uani 1 1 d . . .
C6 C 0.2722(4) 0.2893(4) 0.4378(2) 0.0342(7) Uani 1 1 d . . .
O4 O 0.4057(4) 0.5991(3) 0.2540(2) 0.0702(9) Uani 1 1 d . . .
C16 C -0.2252(5) 0.3396(4) 0.0105(3) 0.0439(9) Uani 1 1 d . . .
H16 H -0.3248 0.3788 0.0028 0.053 Uiso 1 1 calc R . .
C3 C 0.1232(5) 0.6697(4) 0.4524(3) 0.0478(10) Uani 1 1 d . . .
H3 H 0.1346 0.7580 0.4942 0.057 Uiso 1 1 calc R . .
C2 C 0.0249(5) 0.6576(4) 0.3636(3) 0.0459(9) Uani 1 1 d . . .
H2 H -0.0308 0.7378 0.3426 0.055 Uiso 1 1 calc R . .
C10 C 0.3682(5) 0.0346(4) 0.1894(3) 0.0452(9) Uani 1 1 d . . .
H10A H 0.4660 0.1049 0.2058 0.054 Uiso 1 1 calc R . .
H10B H 0.3900 -0.0374 0.1358 0.054 Uiso 1 1 calc R . .
C15 C -0.1386(5) 0.3195(4) -0.0720(3) 0.0478(9) Uani 1 1 d . . .
H15 H -0.1769 0.3471 -0.1370 0.057 Uiso 1 1 calc R . .
C11 C 0.3156(5) 0.1202(4) -0.0238(3) 0.0516(10) Uani 1 1 d . . .
H11A H 0.4137 0.0838 0.0047 0.077 Uiso 1 1 calc R . .
H11B H 0.3431 0.2122 -0.0582 0.077 Uiso 1 1 calc R . .
H11C H 0.2578 0.0454 -0.0725 0.077 Uiso 1 1 calc R . .
C9 C 0.3242(5) -0.0469(4) 0.2835(3) 0.0495(10) Uani 1 1 d . . .
H9A H 0.3933 -0.1273 0.2931 0.059 Uiso 1 1 calc R . .
H9B H 0.2121 -0.0935 0.2722 0.059 Uiso 1 1 calc R . .
C7 C 0.3772(5) 0.2839(4) 0.5346(3) 0.0521(10) Uani 1 1 d . . .
H7A H 0.4879 0.2787 0.5187 0.078 Uiso 1 1 calc R . .
H7B H 0.3401 0.1961 0.5708 0.078 Uiso 1 1 calc R . .
H7C H 0.3719 0.3734 0.5771 0.078 Uiso 1 1 calc R . .
C8 C 0.3415(5) 0.0524(4) 0.3799(3) 0.0514(10) Uani 1 1 d . . .
H8A H 0.3032 -0.0064 0.4365 0.062 Uiso 1 1 calc R . .
H8B H 0.4561 0.0879 0.3970 0.062 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 N2 1.949(3) . ?
Cu1 N4 1.971(3) . ?
Cu1 N3 1.993(3) . ?
Cu1 N1 2.058(2) . ?
Cu1 Br1 2.5148(7) . ?
Cl2 O3 1.402(3) . ?
Cl2 O1 1.404(3) . ?
Cl2 O2 1.407(3) . ?
Cl2 O4 1.409(3) . ?
N4 C17 1.328(4) . ?
N4 C13 1.333(4) . ?
N3 C12 1.260(4) . ?
N3 C10 1.448(4) . ?
N2 C6 1.265(4) . ?
N2 C8 1.463(4) . ?
N1 C1 1.321(4) . ?
N1 C5 1.330(4) . ?
C13 C14 1.355(4) . ?
C13 C12 1.472(5) . ?
C17 C16 1.360(4) . ?
C5 C4 1.374(4) . ?
C5 C6 1.463(5) . ?
C1 C2 1.369(5) . ?
C14 C15 1.383(5) . ?
C4 C3 1.372(6) . ?
C12 C11 1.480(4) . ?
C6 C7 1.477(5) . ?
C16 C15 1.353(5) . ?
C3 C2 1.352(5) . ?
C10 C9 1.492(5) . ?
C9 C8 1.495(5) . ?

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
N2 Cu1 N4 167.23(12) . . ?
N2 Cu1 N3 92.04(12) . . ?
N4 Cu1 N3 79.84(11) . . ?
N2 Cu1 N1 79.99(11) . . ?
N4 Cu1 N1 99.17(11) . . ?
N3 Cu1 N1 136.97(11) . . ?
N2 Cu1 Br1 97.17(9) . . ?
N4 Cu1 Br1 95.39(8) . . ?
N3 Cu1 Br1 118.90(8) . . ?
N1 Cu1 Br1 104.08(8) . . ?
O3 Cl2 O1 109.7(2) . . ?
O3 Cl2 O2 107.8(2) . . ?
O1 Cl2 O2 109.54(19) . . ?
O3 Cl2 O4 109.6(2) . . ?
O1 Cl2 O4 110.4(2) . . ?
O2 Cl2 O4 109.7(2) . . ?
C17 N4 C13 119.1(3) . . ?
C17 N4 Cu1 127.1(2) . . ?
C13 N4 Cu1 113.7(2) . . ?
C12 N3 C10 122.4(3) . . ?
C12 N3 Cu1 115.9(2) . . ?
C10 N3 Cu1 121.2(2) . . ?
C6 N2 C8 119.5(3) . . ?
C6 N2 Cu1 117.3(2) . . ?
C8 N2 Cu1 123.2(2) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cu1 130.2(2) . . ?
C5 N1 Cu1 111.8(2) . . ?
N4 C13 C14 121.7(3) . . ?
N4 C13 C12 114.5(3) . . ?
C14 C13 C12 123.7(3) . . ?
N4 C17 C16 122.1(3) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.4(3) . . ?
N1 C1 C2 123.3(3) . . ?
C13 C14 C15 118.6(3) . . ?
C3 C4 C5 118.9(4) . . ?
N3 C12 C13 114.2(3) . . ?
N3 C12 C11 126.3(3) . . ?
C13 C12 C11 119.5(3) . . ?
N2 C6 C5 116.1(3) . . ?
N2 C6 C7 123.4(3) . . ?
C5 C6 C7 120.6(3) . . ?
C15 C16 C17 118.8(3) . . ?
C2 C3 C4 119.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
N3 C10 C9 109.2(3) . . ?
C16 C15 C14 119.6(3) . . ?
C10 C9 C8 113.9(3) . . ?
N2 C8 C9 112.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 975408'
#######################################################################
#
#                 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_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H20 Cl Cu I N4 O4'
_chemical_formula_weight         570.26

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3319(6)
_cell_length_b                   9.2183(6)
_cell_length_c                   13.2704(11)
_cell_angle_alpha                91.819(6)
_cell_angle_beta                 94.151(6)
_cell_angle_gamma                95.975(6)
_cell_volume                     1010.26(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11938
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.67501
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Crysalis System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            11938
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4484
_reflns_number_gt                3650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'

_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)+(0.1995P)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         4484
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2839
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_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 0.09582(11) 0.20925(9) 0.24962(6) 0.0360(3) Uani 1 1 d . . .
Cl2 Cl 0.5152(2) 0.50930(19) 0.21515(13) 0.0430(4) Uani 1 1 d . . .
I1 I -0.16003(6) 0.03500(5) 0.31645(4) 0.0481(3) Uani 1 1 d . . .
N4 N -0.0210(8) 0.2518(6) 0.1177(4) 0.0405(14) Uani 1 1 d . . .
N3 N 0.2358(7) 0.1197(6) 0.1524(4) 0.0375(12) Uani 1 1 d . . .
N2 N 0.2509(8) 0.1854(7) 0.3664(4) 0.0408(13) Uani 1 1 d . . .
N1 N 0.0894(7) 0.4069(6) 0.3264(4) 0.0320(11) Uani 1 1 d . . .
O1 O 0.4389(13) 0.4264(10) 0.1296(6) 0.098(3) Uani 1 1 d . . .
C13 C 0.0647(9) 0.2274(7) 0.0370(5) 0.0363(14) Uani 1 1 d . . .
O3 O 0.6555(12) 0.5884(10) 0.1859(8) 0.100(3) Uani 1 1 d . . .
C17 C -0.1613(10) 0.3060(9) 0.1038(5) 0.0421(16) Uani 1 1 d . . .
H17 H -0.2195 0.3216 0.1596 0.050 Uiso 1 1 calc R . .
C5 C 0.1892(9) 0.4189(7) 0.4128(5) 0.0366(15) Uani 1 1 d . . .
C1 C 0.0084(9) 0.5187(7) 0.3010(5) 0.0404(15) Uani 1 1 d . . .
H1 H -0.0598 0.5097 0.2419 0.048 Uiso 1 1 calc R . .
C14 C 0.0065(11) 0.2581(10) -0.0607(6) 0.0495(18) Uani 1 1 d . . .
H14 H 0.0645 0.2386 -0.1160 0.059 Uiso 1 1 calc R . .
C4 C 0.2033(11) 0.5456(9) 0.4750(6) 0.0488(19) Uani 1 1 d . . .
H4 H 0.2689 0.5521 0.5351 0.059 Uiso 1 1 calc R . .
C12 C 0.2108(9) 0.1538(7) 0.0601(5) 0.0385(15) Uani 1 1 d . . .
O2 O 0.5631(11) 0.4119(9) 0.2916(5) 0.082(2) Uani 1 1 d . . .
C6 C 0.2740(9) 0.2899(8) 0.4331(5) 0.0395(15) Uani 1 1 d . . .
O4 O 0.4109(11) 0.6057(10) 0.2537(6) 0.082(2) Uani 1 1 d . . .
C16 C -0.2251(11) 0.3405(9) 0.0093(6) 0.0490(18) Uani 1 1 d . . .
H16 H -0.3244 0.3782 0.0019 0.059 Uiso 1 1 calc R . .
C3 C 0.1192(13) 0.6614(8) 0.4465(7) 0.062(3) Uani 1 1 d . . .
H3 H 0.1294 0.7468 0.4867 0.074 Uiso 1 1 calc R . .
C2 C 0.0211(12) 0.6491(8) 0.3590(7) 0.054(2) Uani 1 1 d . . .
H2 H -0.0360 0.7259 0.3384 0.065 Uiso 1 1 calc R . .
C10 C 0.3681(11) 0.0370(9) 0.1892(6) 0.0491(18) Uani 1 1 d . . .
H10A H 0.4656 0.1032 0.2052 0.059 Uiso 1 1 calc R . .
H10B H 0.3897 -0.0326 0.1369 0.059 Uiso 1 1 calc R . .
C15 C -0.1389(11) 0.3180(11) -0.0736(6) 0.053(2) Uani 1 1 d . . .
H15 H -0.1779 0.3428 -0.1375 0.064 Uiso 1 1 calc R . .
C11 C 0.3186(13) 0.1235(11) -0.0220(6) 0.061(2) Uani 1 1 d . . .
H11A H 0.4043 0.0704 0.0045 0.092 Uiso 1 1 calc R . .
H11B H 0.3640 0.2142 -0.0471 0.092 Uiso 1 1 calc R . .
H11C H 0.2567 0.0667 -0.0761 0.092 Uiso 1 1 calc R . .
C9 C 0.3227(12) -0.0432(8) 0.2829(6) 0.051(2) Uani 1 1 d . . .
H9A H 0.2115 -0.0871 0.2724 0.061 Uiso 1 1 calc R . .
H9B H 0.3911 -0.1213 0.2929 0.061 Uiso 1 1 calc R . .
C7 C 0.3853(11) 0.2856(10) 0.5288(6) 0.054(2) Uani 1 1 d . . .
H7A H 0.4862 0.2534 0.5117 0.081 Uiso 1 1 calc R . .
H7B H 0.3353 0.2193 0.5744 0.081 Uiso 1 1 calc R . .
H7C H 0.4047 0.3815 0.5605 0.081 Uiso 1 1 calc R . .
C8 C 0.3402(11) 0.0558(9) 0.3773(6) 0.0524(19) Uani 1 1 d . . .
H8A H 0.3012 0.0007 0.4332 0.063 Uiso 1 1 calc R . .
H8B H 0.4540 0.0878 0.3935 0.063 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 N2 1.978(6) . ?
Cu1 N4 2.011(6) . ?
Cu1 N3 2.014(5) . ?
Cu1 N1 2.067(6) . ?
Cu1 I1 2.7499(10) . ?
Cl2 O3 1.398(8) . ?
Cl2 O4 1.415(7) . ?
Cl2 O1 1.420(7) . ?
Cl2 O2 1.438(7) . ?
N4 C17 1.322(10) . ?
N4 C13 1.354(8) . ?
N3 C12 1.283(9) . ?
N3 C10 1.468(9) . ?
N2 C6 1.278(9) . ?
N2 C8 1.477(10) . ?
N1 C1 1.328(9) . ?
N1 C5 1.362(9) . ?
C13 C14 1.399(10) . ?
C13 C12 1.472(10) . ?
C17 C16 1.386(10) . ?
C5 C4 1.399(10) . ?
C5 C6 1.467(10) . ?
C1 C2 1.397(10) . ?
C14 C15 1.385(12) . ?
C4 C3 1.384(14) . ?
C12 C11 1.499(9) . ?
C6 C7 1.521(10) . ?
C16 C15 1.379(11) . ?
C3 C2 1.366(14) . ?
C10 C9 1.518(10) . ?
C9 C8 1.515(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 168.1(3) . . ?
N2 Cu1 N3 92.2(3) . . ?
N4 Cu1 N3 80.1(2) . . ?
N2 Cu1 N1 80.3(2) . . ?
N4 Cu1 N1 99.4(2) . . ?
N3 Cu1 N1 138.1(2) . . ?
N2 Cu1 I1 96.52(18) . . ?
N4 Cu1 I1 95.11(19) . . ?
N3 Cu1 I1 118.09(17) . . ?
N1 Cu1 I1 103.77(15) . . ?
O3 Cl2 O4 110.0(6) . . ?
O3 Cl2 O1 108.3(6) . . ?
O4 Cl2 O1 111.0(6) . . ?
O3 Cl2 O2 107.7(6) . . ?
O4 Cl2 O2 110.4(5) . . ?
O1 Cl2 O2 109.3(5) . . ?
C17 N4 C13 119.4(6) . . ?
C17 N4 Cu1 127.7(4) . . ?
C13 N4 Cu1 112.8(5) . . ?
C12 N3 C10 123.9(6) . . ?
C12 N3 Cu1 114.9(5) . . ?
C10 N3 Cu1 120.8(4) . . ?
C6 N2 C8 120.3(7) . . ?
C6 N2 Cu1 116.8(5) . . ?
C8 N2 Cu1 122.9(5) . . ?
C1 N1 C5 119.0(6) . . ?
C1 N1 Cu1 129.3(5) . . ?
C5 N1 Cu1 111.7(4) . . ?
N4 C13 C14 121.0(7) . . ?
N4 C13 C12 114.6(6) . . ?
C14 C13 C12 124.1(6) . . ?
N4 C17 C16 122.6(7) . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 114.5(6) . . ?
C4 C5 C6 125.0(7) . . ?
N1 C1 C2 122.9(7) . . ?
C15 C14 C13 118.9(7) . . ?
C3 C4 C5 119.6(8) . . ?
N3 C12 C13 115.5(6) . . ?
N3 C12 C11 124.5(7) . . ?
C13 C12 C11 120.0(6) . . ?
N2 C6 C5 116.7(6) . . ?
N2 C6 C7 123.0(7) . . ?
C5 C6 C7 120.3(7) . . ?
C15 C16 C17 118.8(7) . . ?
C2 C3 C4 119.5(7) . . ?
C3 C2 C1 118.5(8) . . ?
N3 C10 C9 110.1(6) . . ?
C16 C15 C14 119.2(7) . . ?
C8 C9 C10 112.7(6) . . ?
N2 C8 C9 113.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.862
_refine_diff_density_min         -2.850
_refine_diff_density_rms         0.271
_database_code_depnum_ccdc_archive 'CCDC 975409'
