# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu-cbpp
_database_code_depnum_ccdc_archive 'CCDC 1920117'
loop_
_audit_author_name
_audit_author_address
'Ruiqing Fan'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 Cl2 Cu2 N8 O4'
_chemical_formula_weight         756.54

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   'P2 1/c'

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

_cell_length_a                   7.2134(6)
_cell_length_b                   12.8966(11)
_cell_length_c                   15.8428(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3870(10)
_cell_angle_gamma                90.00
_cell_volume                     1467.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3428
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.65

_exptl_crystal_description       stripk
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8736
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.65
_reflns_number_total             3365
_reflns_number_gt                2760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_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)+(0.0447P)²+0.4786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3365
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.20115(4) 0.69368(2) 0.376710(18) 0.03073(11) Uani 1 1 d . . .
Cl1 Cl -0.06479(9) 0.67739(5) 0.29412(4) 0.03875(16) Uani 1 1 d . . .
O1 O 0.4696(2) 0.74545(12) 0.37811(12) 0.0417(4) Uani 1 1 d . . .
O2 O 0.2314(2) 0.84852(13) 0.37341(11) 0.0394(4) Uani 1 1 d . . .
N1 N 0.3185(3) 0.33078(15) 0.41371(14) 0.0382(5) Uani 1 1 d . . .
N2 N 0.2568(3) 0.54162(14) 0.38810(12) 0.0283(4) Uani 1 1 d . . .
N3 N 0.1762(3) 0.66873(13) 0.51099(11) 0.0262(4) Uani 1 1 d . . .
N4 N 0.1422(3) 0.71762(13) 0.58306(11) 0.0277(4) Uani 1 1 d . . .
C1 C 0.3161(4) 0.37400(19) 0.33737(17) 0.0391(6) Uani 1 1 d . . .
H1B H 0.3354 0.3321 0.2912 0.047 Uiso 1 1 calc R . .
C2 C 0.2860(3) 0.47858(18) 0.32399(15) 0.0355(5) Uani 1 1 d . . .
H2A H 0.2862 0.5055 0.2695 0.043 Uiso 1 1 calc R . .
C3 C 0.2586(3) 0.49977(16) 0.46621(14) 0.0257(4) Uani 1 1 d . . .
C4 C 0.2904(3) 0.39445(17) 0.47761(15) 0.0323(5) Uani 1 1 d . . .
H4A H 0.2920 0.3671 0.5320 0.039 Uiso 1 1 calc R . .
C5 C 0.2208(3) 0.57143(16) 0.53423(14) 0.0262(5) Uani 1 1 d . . .
C6 C 0.2168(3) 0.55804(18) 0.62116(14) 0.0328(5) Uani 1 1 d . . .
H6A H 0.2434 0.4981 0.6526 0.039 Uiso 1 1 calc R . .
C7 C 0.1651(3) 0.65292(18) 0.65023(15) 0.0330(5) Uani 1 1 d . . .
H7A H 0.1488 0.6697 0.7061 0.040 Uiso 1 1 calc R . .
C8 C 0.0712(3) 0.82327(16) 0.58019(16) 0.0308(5) Uani 1 1 d . . .
H8A H -0.0156 0.8304 0.6231 0.037 Uiso 1 1 calc R . .
H8B H 0.0019 0.8343 0.5254 0.037 Uiso 1 1 calc R . .
C9 C 0.2167(3) 0.90748(16) 0.59392(13) 0.0263(4) Uani 1 1 d . . .
C10 C 0.4060(3) 0.88991(17) 0.60155(16) 0.0358(6) Uani 1 1 d . . .
H10A H 0.4510 0.8225 0.5995 0.043 Uiso 1 1 calc R . .
C11 C 0.5304(3) 0.97248(18) 0.61231(16) 0.0366(6) Uani 1 1 d . . .
H11A H 0.6579 0.9600 0.6181 0.055 Uiso 1 1 calc R . .
C12 C 0.5357(3) 0.92668(16) 0.38559(13) 0.0276(5) Uani 1 1 d . . .
C13 C 0.2742(3) 1.09130(17) 0.60750(14) 0.0303(5) Uani 1 1 d . . .
H13A H 0.2292 1.1588 0.6093 0.045 Uiso 1 1 calc R . .
C14 C 0.1512(3) 1.00888(17) 0.59789(14) 0.0299(5) Uani 1 1 d . . .
H14A H 0.0237 1.0213 0.5940 0.036 Uiso 1 1 calc R . .
C15 C 0.4062(3) 0.83619(17) 0.37845(14) 0.0278(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0064(18) . ?
Cu1 O2 2.0101(17) . ?
Cu1 O1 2.0464(17) . ?
Cu1 N3 2.1756(18) . ?
Cu1 Cl1 2.2282(7) . ?
Cu1 C15 2.358(2) . ?
O1 C15 1.257(3) . ?
O2 C15 1.266(3) . ?
N1 C1 1.330(3) . ?
N1 C4 1.334(3) . ?
N2 C2 1.333(3) . ?
N2 C3 1.349(3) . ?
N3 C5 1.338(3) . ?
N3 N4 1.347(2) . ?
N4 C7 1.350(3) . ?
N4 C8 1.455(3) . ?
C1 C2 1.379(3) . ?
C3 C4 1.386(3) . ?
C3 C5 1.465(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.371(3) . ?
C8 C9 1.512(3) . ?
C9 C10 1.379(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.387(3) 3_676 ?
C12 C11 1.387(3) 3_676 ?
C12 C13 1.385(3) 3_676 ?
C12 C15 1.493(3) . ?
C13 C12 1.385(3) 3_676 ?
C13 C14 1.384(3) . ?

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 O2 162.18(7) . . ?
N2 Cu1 O1 97.86(7) . . ?
O2 Cu1 O1 64.60(7) . . ?
N2 Cu1 N3 78.56(7) . . ?
O2 Cu1 N3 101.04(7) . . ?
O1 Cu1 N3 101.69(7) . . ?
N2 Cu1 Cl1 96.58(6) . . ?
O2 Cu1 Cl1 99.68(5) . . ?
O1 Cu1 Cl1 143.01(6) . . ?
N3 Cu1 Cl1 114.50(5) . . ?
N2 Cu1 C15 129.86(8) . . ?
O2 Cu1 C15 32.46(7) . . ?
O1 Cu1 C15 32.18(7) . . ?
N3 Cu1 C15 102.31(7) . . ?
Cl1 Cu1 C15 125.80(6) . . ?
C15 O1 Cu1 87.68(14) . . ?
C15 O2 Cu1 89.06(13) . . ?
C1 N1 C4 116.2(2) . . ?
C2 N2 C3 117.79(19) . . ?
C2 N2 Cu1 124.90(16) . . ?
C3 N2 Cu1 117.27(14) . . ?
C5 N3 N4 105.30(17) . . ?
C5 N3 Cu1 111.59(14) . . ?
N4 N3 Cu1 142.94(14) . . ?
N3 N4 C7 111.12(18) . . ?
N3 N4 C8 120.24(18) . . ?
C7 N4 C8 128.3(2) . . ?
N1 C1 C2 122.5(2) . . ?
N2 C2 C1 120.9(2) . . ?
N2 C3 C4 119.9(2) . . ?
N2 C3 C5 115.85(18) . . ?
C4 C3 C5 124.2(2) . . ?
N1 C4 C3 122.6(2) . . ?
N3 C5 C6 111.2(2) . . ?
N3 C5 C3 116.47(19) . . ?
C6 C5 C3 132.3(2) . . ?
C7 C6 C5 104.7(2) . . ?
N4 C7 C6 107.7(2) . . ?
N4 C8 C9 115.51(19) . . ?
C10 C9 C14 119.2(2) . . ?
C10 C9 C8 124.3(2) . . ?
C14 C9 C8 116.6(2) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 120.1(2) 3_676 . ?
C11 C12 C13 119.7(2) 3_676 3_676 ?
C11 C12 C15 121.4(2) 3_676 . ?
C13 C12 C15 118.9(2) 3_676 . ?
C12 C13 C14 120.0(2) 3_676 . ?
C13 C14 C9 120.6(2) . . ?
O1 C15 O2 118.5(2) . . ?
O1 C15 C12 120.2(2) . . ?
O2 C15 C12 121.3(2) . . ?
O1 C15 Cu1 60.14(12) . . ?
O2 C15 Cu1 58.48(12) . . ?
C12 C15 Cu1 176.31(16) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu-Hcbpp
_database_code_depnum_ccdc_archive 'CCDC 1920118'
loop_
_audit_author_name
_audit_author_address
'Ruiqing Fan'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cl4 Cu2 N8 O4'
_chemical_formula_weight         829.47

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                   7.3048(9)
_cell_length_b                   8.8619(11)
_cell_length_c                   24.838(3)
_cell_angle_alpha                92.591(2)
_cell_angle_beta                 97.865(2)
_cell_angle_gamma                96.668(2)
_cell_volume                     1578.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5573
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11144
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5550
_reflns_number_gt                4263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_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)+(0.0608P)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_number_reflns         5550
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 -0.06501(7) 0.26199(5) 0.333997(18) 0.02741(15) Uani 1 1 d . . .
Cu2 Cu 0.39685(6) 0.13622(5) 0.332466(18) 0.02624(15) Uani 1 1 d . . .
Cl1 Cl 0.05686(15) 0.07718(11) 0.38268(4) 0.0339(3) Uani 1 1 d . . .
Cl2 Cl -0.26198(14) 0.09135(11) 0.27879(4) 0.0357(3) Uani 1 1 d . . .
Cl3 Cl 0.54057(15) 0.35275(11) 0.37859(4) 0.0358(3) Uani 1 1 d . . .
Cl4 Cl 0.23662(15) 0.26704(11) 0.27039(4) 0.0356(3) Uani 1 1 d . . .
O1 O 0.2872(5) 0.6256(4) 0.05165(14) 0.0678(11) Uani 1 1 d . . .
H1B H 0.3401 0.6723 0.0293 0.102 Uiso 1 1 calc R . .
O2 O 0.0512(5) 0.7343(4) 0.01212(13) 0.0592(10) Uani 1 1 d . . .
O3 O 0.4971(5) 0.2336(5) 0.01121(14) 0.0684(11) Uani 1 1 d . . .
O4 O 0.7355(5) 0.1298(4) 0.05231(13) 0.0603(10) Uani 1 1 d . . .
H4A H 0.7864 0.1711 0.0284 0.091 Uiso 1 1 calc R . .
N1 N 0.0526(4) 0.4245(3) 0.39379(12) 0.0254(7) Uani 1 1 d . . .
N2 N 0.1826(5) 0.6706(4) 0.46904(14) 0.0411(9) Uani 1 1 d . . .
N3 N -0.1432(4) 0.4551(3) 0.29833(12) 0.0246(7) Uani 1 1 d . . .
N4 N -0.2488(4) 0.4993(4) 0.25399(12) 0.0301(8) Uani 1 1 d . . .
N5 N 0.5213(4) 0.0078(3) 0.38996(12) 0.0234(7) Uani 1 1 d . . .
N6 N 0.6789(5) -0.1964(4) 0.45897(14) 0.0415(9) Uani 1 1 d . . .
N7 N 0.3134(4) -0.0803(3) 0.29556(12) 0.0220(7) Uani 1 1 d . . .
N8 N 0.2140(4) -0.1544(4) 0.25019(12) 0.0279(8) Uani 1 1 d . . .
C1 C 0.1545(6) 0.4074(5) 0.44108(15) 0.0328(10) Uani 1 1 d . . .
H1A H 0.1833 0.3110 0.4496 0.039 Uiso 1 1 calc R . .
C2 C 0.2190(6) 0.5296(5) 0.47801(17) 0.0390(11) Uani 1 1 d . . .
H2B H 0.2910 0.5125 0.5105 0.047 Uiso 1 1 calc R . .
C3 C 0.0808(6) 0.6875(5) 0.42144(17) 0.0355(10) Uani 1 1 d . . .
H3A H 0.0526 0.7842 0.4132 0.043 Uiso 1 1 calc R . .
C4 C 0.0153(5) 0.5667(4) 0.38359(15) 0.0244(8) Uani 1 1 d . . .
C5 C -0.0959(5) 0.5822(4) 0.33132(15) 0.0244(8) Uani 1 1 d . . .
C6 C -0.1648(6) 0.7070(5) 0.30809(16) 0.0327(10) Uani 1 1 d . . .
H6B H -0.1492 0.8071 0.3225 0.039 Uiso 1 1 calc R . .
C7 C -0.2608(6) 0.6494(5) 0.25926(17) 0.0385(11) Uani 1 1 d . . .
H7A H -0.3246 0.7049 0.2336 0.046 Uiso 1 1 calc R . .
C8 C -0.3196(6) 0.3990(5) 0.20492(16) 0.0408(11) Uani 1 1 d . . .
H8A H -0.4519 0.4032 0.1949 0.049 Uiso 1 1 calc R . .
H8B H -0.3012 0.2947 0.2121 0.049 Uiso 1 1 calc R . .
C9 C -0.2157(6) 0.4509(5) 0.15868(15) 0.0344(10) Uani 1 1 d . . .
C10 C -0.2865(6) 0.5519(6) 0.12229(17) 0.0477(12) Uani 1 1 d . . .
H10A H -0.4060 0.5780 0.1229 0.057 Uiso 1 1 calc R . .
C11 C -0.1770(6) 0.6136(6) 0.08494(17) 0.0467(12) Uani 1 1 d . . .
H11A H -0.2241 0.6812 0.0607 0.056 Uiso 1 1 calc R . .
C12 C -0.0007(6) 0.5759(5) 0.08358(15) 0.0368(10) Uani 1 1 d . . .
C13 C 0.0659(6) 0.4694(5) 0.11848(17) 0.0401(11) Uani 1 1 d . . .
H13A H 0.1836 0.4403 0.1171 0.048 Uiso 1 1 calc R . .
C14 C -0.0428(6) 0.4072(5) 0.15507(16) 0.0373(11) Uani 1 1 d . . .
H14A H 0.0015 0.3347 0.1777 0.045 Uiso 1 1 calc R . .
C15 C 0.1198(7) 0.6505(6) 0.04676(17) 0.0430(11) Uani 1 1 d . . .
C16 C 0.6235(6) 0.0547(5) 0.43745(16) 0.0340(10) Uani 1 1 d . . .
H16A H 0.6424 0.1579 0.4481 0.041 Uiso 1 1 calc R . .
C17 C 0.7027(6) -0.0480(5) 0.47141(17) 0.0392(11) Uani 1 1 d . . .
H17A H 0.7750 -0.0109 0.5041 0.047 Uiso 1 1 calc R . .
C18 C 0.5761(6) -0.2422(5) 0.41189(17) 0.0362(10) Uani 1 1 d . . .
H18A H 0.5565 -0.3457 0.4017 0.043 Uiso 1 1 calc R . .
C19 C 0.4962(5) -0.1429(4) 0.37695(15) 0.0242(8) Uani 1 1 d . . .
C20 C 0.3828(5) -0.1908(4) 0.32462(15) 0.0232(8) Uani 1 1 d . . .
C21 C 0.3315(5) -0.3337(4) 0.29789(16) 0.0306(10) Uani 1 1 d . . .
H21A H 0.3631 -0.4269 0.3094 0.037 Uiso 1 1 calc R . .
C22 C 0.2236(6) -0.3056(5) 0.25080(17) 0.0364(10) Uani 1 1 d . . .
H22A H 0.1664 -0.3785 0.2237 0.044 Uiso 1 1 calc R . .
C23 C 0.1168(5) -0.0769(5) 0.20640(15) 0.0311(10) Uani 1 1 d . . .
H23A H 0.0698 0.0105 0.2221 0.037 Uiso 1 1 calc R . .
H23B H 0.0106 -0.1454 0.1885 0.037 Uiso 1 1 calc R . .
C24 C 0.2362(5) -0.0237(4) 0.16424(15) 0.0297(9) Uani 1 1 d . . .
C25 C 0.1580(6) 0.0485(6) 0.12051(18) 0.0488(13) Uani 1 1 d . . .
H25A H 0.0319 0.0595 0.1168 0.059 Uiso 1 1 calc R . .
C26 C 0.2632(6) 0.1047(6) 0.08208(18) 0.0505(13) Uani 1 1 d . . .
H26A H 0.2077 0.1529 0.0528 0.061 Uiso 1 1 calc R . .
C27 C 0.4508(6) 0.0897(5) 0.08700(16) 0.0371(10) Uani 1 1 d . . .
C28 C 0.5293(6) 0.0139(5) 0.12999(17) 0.0428(12) Uani 1 1 d . . .
H28A H 0.6546 0.0002 0.1332 0.051 Uiso 1 1 calc R . .
C29 C 0.4214(6) -0.0422(5) 0.16851(17) 0.0403(11) Uani 1 1 d . . .
H29A H 0.4755 -0.0927 0.1974 0.048 Uiso 1 1 calc R . .
C30 C 0.5672(7) 0.1554(5) 0.04750(17) 0.0419(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.046(3) . ?
Cu1 N3 2.065(3) . ?
Cu1 Cl2 2.2371(10) . ?
Cu1 Cl1 2.2716(10) . ?
Cu1 Cl4 2.8791(12) . ?
Cu2 N5 2.047(3) . ?
Cu2 N7 2.076(3) . ?
Cu2 Cl4 2.2526(11) . ?
Cu2 Cl3 2.2586(10) . ?
Cu2 Cl1 2.9330(12) . ?
O1 C15 1.258(5) . ?
O1 H1B 0.8200 . ?
O2 C15 1.253(5) . ?
O3 C30 1.252(5) . ?
O4 C30 1.267(5) . ?
O4 H4A 0.8200 . ?
N1 C1 1.327(5) . ?
N1 C4 1.348(5) . ?
N2 C2 1.330(5) . ?
N2 C3 1.332(5) . ?
N3 C5 1.345(5) . ?
N3 N4 1.356(4) . ?
N4 C7 1.345(5) . ?
N4 C8 1.472(5) . ?
N5 C16 1.328(5) . ?
N5 C19 1.345(5) . ?
N6 C18 1.320(5) . ?
N6 C17 1.324(5) . ?
N7 C20 1.348(5) . ?
N7 N8 1.352(4) . ?
N8 C22 1.351(5) . ?
N8 C23 1.459(5) . ?
C1 C2 1.382(5) . ?
C1 H1A 0.9300 . ?
C2 H2B 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.455(5) . ?
C5 C6 1.385(5) . ?
C6 C7 1.361(6) . ?
C6 H6B 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.521(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.376(6) . ?
C9 C10 1.392(6) . ?
C10 C11 1.396(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(6) . ?
C12 C15 1.479(6) . ?
C13 C14 1.379(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C17 1.390(6) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.459(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.368(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.509(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.372(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.381(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.381(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.381(6) . ?
C27 C30 1.480(6) . ?
C28 C29 1.394(6) . ?
C28 H28A 0.9300 . ?
C29 H29A 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
N1 Cu1 N3 79.84(12) . . ?
N1 Cu1 Cl2 164.64(9) . . ?
N3 Cu1 Cl2 97.49(9) . . ?
N1 Cu1 Cl1 90.92(9) . . ?
N3 Cu1 Cl1 170.32(9) . . ?
Cl2 Cu1 Cl1 92.18(4) . . ?
N1 Cu1 Cl4 99.03(9) . . ?
N3 Cu1 Cl4 89.51(9) . . ?
Cl2 Cu1 Cl4 96.06(4) . . ?
Cl1 Cu1 Cl4 89.12(4) . . ?
N5 Cu2 N7 79.81(12) . . ?
N5 Cu2 Cl4 175.14(9) . . ?
N7 Cu2 Cl4 97.83(9) . . ?
N5 Cu2 Cl3 90.86(9) . . ?
N7 Cu2 Cl3 168.59(9) . . ?
Cl4 Cu2 Cl3 91.94(4) . . ?
N5 Cu2 Cl1 87.38(9) . . ?
N7 Cu2 Cl1 83.75(8) . . ?
Cl4 Cu2 Cl1 88.14(4) . . ?
Cl3 Cu2 Cl1 102.52(4) . . ?
Cu1 Cl1 Cu2 89.00(3) . . ?
Cu2 Cl4 Cu1 90.74(4) . . ?
C15 O1 H1B 109.5 . . ?
C30 O4 H4A 109.5 . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Cu1 128.8(3) . . ?
C4 N1 Cu1 114.4(2) . . ?
C2 N2 C3 115.5(3) . . ?
C5 N3 N4 104.7(3) . . ?
C5 N3 Cu1 113.3(2) . . ?
N4 N3 Cu1 141.4(2) . . ?
C7 N4 N3 110.3(3) . . ?
C7 N4 C8 125.6(3) . . ?
N3 N4 C8 123.7(3) . . ?
C16 N5 C19 116.9(3) . . ?
C16 N5 Cu2 128.3(3) . . ?
C19 N5 Cu2 114.8(2) . . ?
C18 N6 C17 116.1(4) . . ?
C20 N7 N8 104.6(3) . . ?
C20 N7 Cu2 113.1(2) . . ?
N8 N7 Cu2 142.2(2) . . ?
N7 N8 C22 110.8(3) . . ?
N7 N8 C23 123.2(3) . . ?
C22 N8 C23 126.0(3) . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
N2 C2 C1 122.8(4) . . ?
N2 C2 H2B 118.6 . . ?
C1 C2 H2B 118.6 . . ?
N2 C3 C4 122.7(4) . . ?
N2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
N1 C4 C3 120.7(3) . . ?
N1 C4 C5 115.6(3) . . ?
C3 C4 C5 123.7(3) . . ?
N3 C5 C6 111.8(3) . . ?
N3 C5 C4 116.6(3) . . ?
C6 C5 C4 131.6(4) . . ?
C7 C6 C5 104.0(4) . . ?
C7 C6 H6B 128.0 . . ?
C5 C6 H6B 128.0 . . ?
N4 C7 C6 109.1(4) . . ?
N4 C7 H7A 125.4 . . ?
C6 C7 H7A 125.4 . . ?
N4 C8 C9 109.0(3) . . ?
N4 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 119.2(4) . . ?
C14 C9 C8 119.8(4) . . ?
C10 C9 C8 120.8(4) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C15 120.5(4) . . ?
C13 C12 C15 120.2(4) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O2 C15 O1 123.1(4) . . ?
O2 C15 C12 118.9(4) . . ?
O1 C15 C12 118.0(4) . . ?
N5 C16 C17 121.1(4) . . ?
N5 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
N6 C17 C16 122.5(4) . . ?
N6 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N6 C18 C19 122.9(4) . . ?
N6 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
N5 C19 C18 120.5(4) . . ?
N5 C19 C20 115.5(3) . . ?
C18 C19 C20 123.9(4) . . ?
N7 C20 C21 111.9(3) . . ?
N7 C20 C19 116.7(3) . . ?
C21 C20 C19 131.4(4) . . ?
C22 C21 C20 104.0(4) . . ?
C22 C21 H21A 128.0 . . ?
C20 C21 H21A 128.0 . . ?
N8 C22 C21 108.6(3) . . ?
N8 C22 H22A 125.7 . . ?
C21 C22 H22A 125.7 . . ?
N8 C23 C24 114.0(3) . . ?
N8 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N8 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C29 C24 C25 118.7(4) . . ?
C29 C24 C23 122.3(3) . . ?
C25 C24 C23 119.1(4) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 C30 120.9(4) . . ?
C28 C27 C30 120.2(4) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C24 C29 C28 120.7(4) . . ?
C24 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
O3 C30 O4 122.8(4) . . ?
O3 C30 C27 119.4(4) . . ?
O4 C30 C27 117.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.129
