# 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_H2L3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 N8'
_chemical_formula_weight         331.37

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   12.162(3)
_cell_length_b                   15.550(4)
_cell_length_c                   4.2446(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     802.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    509
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      21.33

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             346
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3590
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.51
_reflns_number_total             1481
_reflns_number_gt                1028
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0477P)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(6)
_refine_ls_number_reflns         1436
_refine_ls_number_parameters     117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.000
_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
N1 N 0.5090(2) 0.62028(18) -0.0128(8) 0.0254(7) Uani 1 1 d . . .
N2 N 0.6492(2) 0.49538(18) 0.2719(8) 0.0265(7) Uani 1 1 d D . .
H2B H 0.588(2) 0.470(2) 0.202(9) 0.032 Uiso 1 1 d D . .
N3 N 0.7255(2) 0.45522(18) 0.4542(8) 0.0261(8) Uani 1 1 d . . .
N4 N 0.7701(2) 0.59489(18) 0.3901(7) 0.0231(8) Uani 1 1 d . . .
C1 C 0.4500(3) 0.6761(2) -0.1801(10) 0.0313(10) Uani 1 1 d . . .
H1A H 0.3761 0.6616 -0.2287 0.038 Uiso 1 1 calc R . .
C2 C 0.4905(3) 0.7540(2) -0.2873(11) 0.0342(10) Uani 1 1 d . . .
H2A H 0.4452 0.7925 -0.4031 0.041 Uiso 1 1 calc R . .
C3 C 0.5991(3) 0.7744(2) -0.2209(11) 0.0327(10) Uani 1 1 d . . .
H3A H 0.6304 0.8269 -0.2926 0.039 Uiso 1 1 calc R . .
C4 C 0.6608(3) 0.7165(2) -0.0476(10) 0.0290(10) Uani 1 1 d . . .
H4A H 0.7353 0.7289 0.0027 0.035 Uiso 1 1 calc R . .
C5 C 0.6131(3) 0.6405(2) 0.0514(9) 0.0247(9) Uani 1 1 d . . .
C6 C 0.6766(2) 0.5783(2) 0.2350(9) 0.0204(8) Uani 1 1 d . . .
C7 C 0.7958(3) 0.5177(2) 0.5197(9) 0.0240(8) Uani 1 1 d . . .
C8 C 0.8958(2) 0.5050(2) 0.7184(9) 0.0271(9) Uani 1 1 d . . .
H8A H 0.8879 0.4512 0.8413 0.033 Uiso 1 1 calc R . .
H8B H 0.9024 0.5533 0.8691 0.033 Uiso 1 1 calc R . .
C9 C 1.0000 0.5000 0.5174(12) 0.0210(11) Uani 1 2 d S . .
H9A H 1.0047 0.5497 0.3874 0.025 Uiso 0.50 1 d P . .


_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
N1 C1 1.331(5) . ?
N1 C5 1.333(4) . ?
N2 C6 1.341(4) . ?
N2 N3 1.360(4) . ?
N2 H2B 0.90(2) . ?
N3 C7 1.324(4) . ?
N4 C6 1.339(4) . ?
N4 C7 1.357(4) . ?
C1 C2 1.386(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.464(5) . ?
C7 C8 1.493(5) . ?
C8 C9 1.530(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C8 1.530(4) 4_765 ?
C9 H9A 0.9516 . ?

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
C1 N1 C5 117.8(3) . . ?
C6 N2 N3 109.8(3) . . ?
C6 N2 H2B 126(2) . . ?
N3 N2 H2B 124(2) . . ?
C7 N3 N2 102.9(3) . . ?
C6 N4 C7 102.9(3) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 117.0(3) . . ?
C4 C5 C6 120.4(3) . . ?
N4 C6 N2 109.8(3) . . ?
N4 C6 C5 125.6(3) . . ?
N2 C6 C5 124.6(3) . . ?
N3 C7 N4 114.6(3) . . ?
N3 C7 C8 123.2(3) . . ?
N4 C7 C8 122.2(3) . . ?
C7 C8 C9 111.5(3) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C8 112.2(4) 4_765 . ?
C8 C9 H9A 108.3 4_765 . ?
C8 C9 H9A 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.51
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 956318'
#######################################################################
#
#                 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_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17.25 Cl2 Cu N8 O0.75'
_chemical_formula_weight         480.08

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6933(8)
_cell_length_b                   21.0519(18)
_cell_length_c                   22.3646(19)
_cell_angle_alpha                70.4200(10)
_cell_angle_beta                 88.867(2)
_cell_angle_gamma                89.447(2)
_cell_volume                     4299.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1407
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      21.66

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1954
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22698
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.2866
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.35
_reflns_number_total             15216
_reflns_number_gt                5404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0396P)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         15216
_refine_ls_number_parameters     1071
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2200
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.004
_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 -0.16570(14) -0.07361(6) 0.20774(6) 0.0455(4) Uani 1 1 d . . .
Cl1 Cl 0.0391(3) -0.04160(14) 0.15206(17) 0.0699(10) Uani 1 1 d . . .
N1 N -0.2567(9) 0.0156(4) 0.1575(4) 0.040(2) Uani 1 1 d . . .
N2 N -0.2411(9) -0.0491(4) 0.2779(5) 0.050(3) Uani 1 1 d . . .
N3 N -0.3393(10) 0.0374(4) 0.3059(5) 0.052(3) Uani 1 1 d . . .
N4 N -0.3104(10) -0.0168(5) 0.3575(5) 0.058(3) Uani 1 1 d . . .
H4B H -0.3282 -0.0192 0.3960 0.070 Uiso 1 1 calc R . .
N5 N -0.2596(9) -0.1453(4) 0.1680(4) 0.045(2) Uani 1 1 d . . .
N6 N -0.0900(9) -0.1600(4) 0.2630(4) 0.043(2) Uani 1 1 d . . .
N7 N -0.0378(10) -0.2677(4) 0.2790(4) 0.053(3) Uani 1 1 d . . .
N8 N 0.0283(10) -0.2443(4) 0.3212(4) 0.057(3) Uani 1 1 d . . .
H8B H 0.0829 -0.2678 0.3502 0.069 Uiso 1 1 calc R . .
C1 C -0.2626(12) 0.0442(5) 0.0936(5) 0.052(3) Uani 1 1 d . . .
H1A H -0.2321 0.0199 0.0680 0.062 Uiso 1 1 calc R . .
C2 C -0.3127(13) 0.1084(6) 0.0660(6) 0.061(4) Uani 1 1 d . . .
H2A H -0.3127 0.1269 0.0219 0.074 Uiso 1 1 calc R . .
C3 C -0.3618(12) 0.1453(5) 0.1003(7) 0.057(3) Uani 1 1 d . . .
H3A H -0.3969 0.1884 0.0809 0.069 Uiso 1 1 calc R . .
C4 C -0.3584(12) 0.1169(5) 0.1657(6) 0.055(3) Uani 1 1 d . . .
H4A H -0.3908 0.1408 0.1913 0.067 Uiso 1 1 calc R . .
C5 C -0.3059(11) 0.0518(5) 0.1926(6) 0.044(3) Uani 1 1 d . . .
C6 C -0.2972(11) 0.0159(5) 0.2600(5) 0.042(3) Uani 1 1 d . . .
C7 C -0.2511(12) -0.0658(5) 0.3411(7) 0.055(4) Uani 1 1 d . . .
C8 C -0.2047(16) -0.1326(6) 0.3915(6) 0.077(4) Uani 1 1 d . . .
H8A H -0.2686 -0.1653 0.4131 0.092 Uiso 1 1 calc R . .
C9 C -0.0560(14) -0.1428(5) 0.4042(6) 0.057(3) Uani 1 1 d . . .
H9A H -0.0441 -0.1869 0.4361 0.069 Uiso 1 1 calc R . .
H9B H -0.0268 -0.1097 0.4228 0.069 Uiso 1 1 calc R . .
C10 C 0.0413(13) -0.1384(5) 0.3489(6) 0.062(4) Uani 1 1 d . . .
H10A H 0.0472 -0.0918 0.3212 0.074 Uiso 1 1 calc R . .
H10B H 0.1328 -0.1526 0.3650 0.074 Uiso 1 1 calc R . .
C11 C -0.3443(12) -0.1346(5) 0.1213(5) 0.052(3) Uani 1 1 d . . .
H11A H -0.3826 -0.0918 0.1042 0.063 Uiso 1 1 calc R . .
C12 C -0.3807(12) -0.1829(6) 0.0955(6) 0.062(3) Uani 1 1 d . . .
H12A H -0.4410 -0.1724 0.0617 0.074 Uiso 1 1 calc R . .
C13 C -0.3268(14) -0.2469(6) 0.1204(6) 0.066(4) Uani 1 1 d . . .
H13A H -0.3515 -0.2808 0.1047 0.080 Uiso 1 1 calc R . .
C14 C -0.2395(14) -0.2586(5) 0.1670(6) 0.068(4) Uani 1 1 d . . .
H14A H -0.1992 -0.3010 0.1837 0.081 Uiso 1 1 calc R . .
C15 C -0.2058(12) -0.2071(5) 0.1924(5) 0.044(3) Uani 1 1 d . . .
C16 C -0.1101(11) -0.2151(5) 0.2444(5) 0.037(3) Uani 1 1 d . . .
C17 C -0.0036(12) -0.1808(5) 0.3112(5) 0.049(3) Uani 1 1 d . . .
Cu2 Cu -0.29273(14) 0.39798(6) 0.29252(6) 0.0446(4) Uani 1 1 d . . .
Cl2 Cl -0.4965(3) 0.39045(14) 0.35051(15) 0.0618(9) Uani 1 1 d . . .
N1A N -0.2011(9) 0.4540(4) 0.3386(4) 0.042(2) Uani 1 1 d . . .
N2A N -0.2256(9) 0.4750(4) 0.2176(4) 0.038(2) Uani 1 1 d . . .
N3A N -0.1274(9) 0.5788(4) 0.1874(4) 0.042(2) Uani 1 1 d . . .
N4A N -0.1608(9) 0.5605(4) 0.1367(4) 0.048(2) Uani 1 1 d . . .
H4AB H -0.1463 0.5853 0.0978 0.058 Uiso 1 1 calc R . .
N5A N -0.2002(10) 0.2980(4) 0.3382(5) 0.049(2) Uani 1 1 d . . .
N6A N -0.3651(9) 0.3477(4) 0.2411(4) 0.045(2) Uani 1 1 d . . .
N7A N -0.4095(10) 0.2498(4) 0.2272(5) 0.057(3) Uani 1 1 d . . .
N8A N -0.4763(10) 0.3006(4) 0.1841(5) 0.058(3) Uani 1 1 d . . .
H8AC H -0.5286 0.2956 0.1554 0.069 Uiso 1 1 calc R . .
C1A C -0.1998(12) 0.4401(5) 0.4021(5) 0.050(3) Uani 1 1 d . . .
H1AA H -0.2325 0.3986 0.4285 0.060 Uiso 1 1 calc R . .
C2A C -0.1523(12) 0.4849(5) 0.4289(6) 0.054(3) Uani 1 1 d . . .
H2AA H -0.1519 0.4732 0.4729 0.065 Uiso 1 1 calc R . .
C3A C -0.1053(11) 0.5464(6) 0.3921(6) 0.055(3) Uani 1 1 d . . .
H3AA H -0.0730 0.5770 0.4103 0.066 Uiso 1 1 calc R . .
C4A C -0.1067(11) 0.5625(5) 0.3264(6) 0.047(3) Uani 1 1 d . . .
H4AA H -0.0746 0.6040 0.2997 0.057 Uiso 1 1 calc R . .
C5A C -0.1561(10) 0.5162(5) 0.3021(5) 0.035(3) Uani 1 1 d . . .
C6A C -0.1672(10) 0.5270(5) 0.2346(5) 0.033(3) Uani 1 1 d . . .
C7A C -0.2201(11) 0.4983(5) 0.1547(6) 0.044(3) Uani 1 1 d . . .
C8A C -0.2622(13) 0.4638(6) 0.1086(6) 0.060(3) Uani 1 1 d . . .
H8AA H -0.2143 0.4857 0.0685 0.072 Uiso 1 1 calc R . .
H8AB H -0.2293 0.4175 0.1245 0.072 Uiso 1 1 calc R . .
C9A C -0.4126(12) 0.4623(5) 0.0954(5) 0.055(3) Uani 1 1 d . . .
H9AA H -0.4233 0.4408 0.0636 0.066 Uiso 1 1 calc R . .
H9AB H -0.4447 0.5085 0.0771 0.066 Uiso 1 1 calc R . .
C10A C -0.5057(12) 0.4264(5) 0.1522(6) 0.059(3) Uani 1 1 d . . .
H10C H -0.5169 0.4547 0.1784 0.071 Uiso 1 1 calc R . .
H10D H -0.5960 0.4202 0.1371 0.071 Uiso 1 1 calc R . .
C11A C -0.1176(13) 0.2770(6) 0.3861(6) 0.061(3) Uani 1 1 d . . .
H11B H -0.0820 0.3090 0.4018 0.073 Uiso 1 1 calc R . .
C12A C -0.0782(15) 0.2094(6) 0.4158(6) 0.080(4) Uani 1 1 d . . .
H12B H -0.0170 0.1964 0.4493 0.096 Uiso 1 1 calc R . .
C13A C -0.1376(16) 0.1631(6) 0.3913(7) 0.082(5) Uani 1 1 d . . .
H13B H -0.1184 0.1174 0.4098 0.098 Uiso 1 1 calc R . .
C14A C -0.2207(13) 0.1836(5) 0.3421(6) 0.060(4) Uani 1 1 d . . .
H14B H -0.2579 0.1524 0.3258 0.072 Uiso 1 1 calc R . .
C15A C -0.2518(12) 0.2505(5) 0.3153(5) 0.050(3) Uani 1 1 d . . .
C16A C -0.3451(12) 0.2795(5) 0.2615(5) 0.045(3) Uani 1 1 d . . .
C17A C -0.4512(11) 0.3599(5) 0.1915(6) 0.049(3) Uani 1 1 d . . .
Cu3 Cu 0.29141(14) 0.59037(6) 0.21096(6) 0.0445(4) Uani 1 1 d . . .
Cl3 Cl 0.4956(3) 0.59946(14) 0.15187(15) 0.0582(9) Uani 1 1 d . . .
N1B N 0.2064(9) 0.6908(4) 0.1637(4) 0.047(2) Uani 1 1 d . . .
N2B N 0.3706(9) 0.6412(4) 0.2619(4) 0.046(2) Uani 1 1 d . . .
N3B N 0.4200(11) 0.7416(5) 0.2695(5) 0.064(3) Uani 1 1 d . . .
N4B N 0.4845(10) 0.6882(5) 0.3153(5) 0.062(3) Uani 1 1 d . . .
H4BB H 0.5386 0.6925 0.3437 0.074 Uiso 1 1 calc R . .
N5B N 0.2022(8) 0.5349(4) 0.1648(4) 0.041(2) Uani 1 1 d . . .
N6B N 0.2244(9) 0.5133(4) 0.2869(4) 0.039(2) Uani 1 1 d . . .
N7B N 0.1261(9) 0.4103(4) 0.3169(4) 0.048(2) Uani 1 1 d . . .
N8B N 0.1605(9) 0.4293(4) 0.3678(4) 0.046(2) Uani 1 1 d . . .
H8BC H 0.1467 0.4044 0.4067 0.055 Uiso 1 1 calc R . .
C1B C 0.1211(13) 0.7105(6) 0.1146(6) 0.057(3) Uani 1 1 d . . .
H1BA H 0.0806 0.6783 0.1004 0.068 Uiso 1 1 calc R . .
C2B C 0.0917(16) 0.7795(7) 0.0839(6) 0.085(5) Uani 1 1 d . . .
H2BA H 0.0361 0.7929 0.0484 0.102 Uiso 1 1 calc R . .
C3B C 0.1453(16) 0.8265(6) 0.1066(7) 0.077(4) Uani 1 1 d . . .
H3BA H 0.1211 0.8716 0.0885 0.092 Uiso 1 1 calc R . .
C4B C 0.2354(16) 0.8067(6) 0.1563(6) 0.077(5) Uani 1 1 d . . .
H4BA H 0.2772 0.8384 0.1705 0.093 Uiso 1 1 calc R . .
C5B C 0.2632(13) 0.7367(5) 0.1854(6) 0.053(3) Uani 1 1 d . . .
C6B C 0.3513(12) 0.7090(5) 0.2394(6) 0.051(3) Uani 1 1 d . . .
C7B C 0.4517(13) 0.6303(6) 0.3092(6) 0.053(3) Uani 1 1 d . . .
C8B C 0.5007(12) 0.5622(5) 0.3507(6) 0.055(3) Uani 1 1 d . . .
H8BA H 0.5926 0.5668 0.3651 0.066 Uiso 1 1 calc R . .
H8BB H 0.5074 0.5328 0.3254 0.066 Uiso 1 1 calc R . .
C9B C 0.4085(13) 0.5287(6) 0.4086(6) 0.066(4) Uani 1 1 d . . .
H9BA H 0.4173 0.5532 0.4381 0.079 Uiso 1 1 calc R . .
H9BB H 0.4422 0.4832 0.4295 0.079 Uiso 1 1 calc R . .
C10B C 0.2534(13) 0.5248(6) 0.3947(5) 0.057(3) Uani 1 1 d . . .
H10F H 0.2055 0.5031 0.4347 0.069 Uiso 1 1 calc R . .
H10G H 0.2181 0.5706 0.3778 0.069 Uiso 1 1 calc R . .
C11B C 0.1992(12) 0.5477(5) 0.1014(5) 0.047(3) Uani 1 1 d . . .
H11D H 0.2360 0.5881 0.0745 0.057 Uiso 1 1 calc R . .
C12B C 0.1425(12) 0.5024(6) 0.0746(6) 0.057(3) Uani 1 1 d . . .
H12D H 0.1341 0.5139 0.0309 0.068 Uiso 1 1 calc R . .
C13B C 0.1014(12) 0.4428(6) 0.1136(6) 0.053(3) Uani 1 1 d . . .
H13D H 0.0691 0.4111 0.0966 0.064 Uiso 1 1 calc R . .
C14B C 0.1049(11) 0.4263(5) 0.1779(6) 0.046(3) Uani 1 1 d . . .
H14D H 0.0738 0.3846 0.2046 0.055 Uiso 1 1 calc R . .
C15B C 0.1545(10) 0.4720(5) 0.2014(5) 0.038(3) Uani 1 1 d . . .
C16B C 0.1669(10) 0.4623(5) 0.2709(5) 0.033(3) Uani 1 1 d . . .
C17B C 0.2169(11) 0.4897(5) 0.3510(5) 0.042(3) Uani 1 1 d . . .
Cu4 Cu 0.23424(15) 0.06975(6) 0.27210(6) 0.0452(4) Uani 1 1 d . . .
Cl4 Cl 0.0268(3) 0.04034(13) 0.32923(15) 0.0617(9) Uani 1 1 d . . .
N1C N 0.3090(10) 0.1398(4) 0.3172(4) 0.047(2) Uani 1 1 d . . .
N2C N 0.1552(8) 0.1546(4) 0.2194(4) 0.041(2) Uani 1 1 d . . .
N3C N 0.0727(11) 0.2575(4) 0.2146(5) 0.058(3) Uani 1 1 d . . .
N4C N 0.0158(10) 0.2359(4) 0.1688(4) 0.056(3) Uani 1 1 d . . .
H4CB H -0.0443 0.2581 0.1420 0.067 Uiso 1 1 calc R . .
N5C N 0.3207(9) -0.0192(4) 0.3227(4) 0.043(2) Uani 1 1 d . . .
N6C N 0.3102(10) 0.0437(4) 0.1999(4) 0.046(2) Uani 1 1 d . . .
N7C N 0.4126(9) -0.0403(4) 0.1737(5) 0.048(3) Uani 1 1 d . . .
N8C N 0.3816(9) 0.0139(5) 0.1231(4) 0.049(3) Uani 1 1 d . . .
H8CC H 0.4005 0.0164 0.0847 0.058 Uiso 1 1 calc R . .
C1C C 0.3938(12) 0.1292(6) 0.3663(5) 0.055(3) Uani 1 1 d . . .
H1CA H 0.4439 0.0892 0.3797 0.065 Uiso 1 1 calc R . .
C2C C 0.4108(14) 0.1746(7) 0.3982(6) 0.075(4) Uani 1 1 d . . .
H2CA H 0.4696 0.1646 0.4325 0.091 Uiso 1 1 calc R . .
C3C C 0.3396(15) 0.2345(7) 0.3784(6) 0.075(4) Uani 1 1 d . . .
H3CA H 0.3487 0.2658 0.3991 0.090 Uiso 1 1 calc R . .
C4C C 0.2555(15) 0.2471(5) 0.3277(6) 0.073(4) Uani 1 1 d . . .
H4CA H 0.2096 0.2882 0.3127 0.088 Uiso 1 1 calc R . .
C5C C 0.2365(12) 0.1985(5) 0.2972(5) 0.046(3) Uani 1 1 d . . .
C6C C 0.1549(11) 0.2078(5) 0.2425(5) 0.046(3) Uani 1 1 d . . .
C7C C 0.0673(12) 0.1746(5) 0.1716(6) 0.050(3) Uani 1 1 d . . .
C8C C 0.0270(12) 0.1362(5) 0.1274(5) 0.047(3) Uani 1 1 d . . .
H8CA H 0.0162 0.0888 0.1520 0.057 Uiso 1 1 calc R . .
H8CB H -0.0612 0.1529 0.1086 0.057 Uiso 1 1 calc R . .
C9C C 0.1331(14) 0.1434(6) 0.0750(5) 0.060(4) Uani 1 1 d . . .
H9CA H 0.1061 0.1135 0.0524 0.072 Uiso 1 1 calc R . .
H9CB H 0.1261 0.1891 0.0454 0.072 Uiso 1 1 calc R . .
C10C C 0.2820(12) 0.1301(5) 0.0908(6) 0.058(3) Uani 1 1 d . . .
H10E H 0.3139 0.1646 0.1071 0.069 Uiso 1 1 calc R . .
H10H H 0.3329 0.1357 0.0516 0.069 Uiso 1 1 calc R . .
C11C C 0.3213(13) -0.0478(6) 0.3861(6) 0.060(4) Uani 1 1 d . . .
H11C H 0.2853 -0.0237 0.4109 0.072 Uiso 1 1 calc R . .
C12C C 0.3729(14) -0.1110(6) 0.4155(6) 0.070(4) Uani 1 1 d . . .
H12C H 0.3707 -0.1291 0.4596 0.084 Uiso 1 1 calc R . .
C13C C 0.4279(13) -0.1482(5) 0.3807(7) 0.062(4) Uani 1 1 d . . .
H13C H 0.4642 -0.1910 0.4005 0.075 Uiso 1 1 calc R . .
C14C C 0.4277(13) -0.1204(5) 0.3159(6) 0.056(3) Uani 1 1 d . . .
H14C H 0.4626 -0.1442 0.2905 0.067 Uiso 1 1 calc R . .
C15C C 0.3740(11) -0.0557(5) 0.2888(5) 0.040(3) Uani 1 1 d . . .
C16C C 0.3652(11) -0.0193(5) 0.2195(6) 0.042(3) Uani 1 1 d . . .
C17C C 0.3203(12) 0.0624(5) 0.1378(6) 0.045(3) Uani 1 1 d . . .
Cl5 Cl 0.5000 0.0000 0.0000 0.0673(13) Uani 1 2 d S . .
Cl6 Cl -0.1068(6) 0.6506(3) 0.0050(2) 0.0495(15) Uani 0.50 1 d P . .
Cl7 Cl 0.0916(5) 0.3431(3) 0.5002(3) 0.0511(15) Uani 0.50 1 d P . .
Cl8 Cl -0.1725(5) 0.3206(2) 0.0597(3) 0.0433(14) Uani 0.50 1 d P . .
Cl9 Cl 0.1916(6) -0.3243(2) 0.4356(3) 0.0469(15) Uani 0.50 1 d P . .
Cl10 Cl -0.6518(6) 0.3012(3) 0.0789(3) 0.0579(17) Uani 0.50 1 d P . .
Cl11 Cl 0.6724(7) 0.6972(3) 0.4138(3) 0.0653(18) Uani 0.50 1 d P . .
Cl12 Cl -0.3782(10) 0.0045(4) 0.4782(3) 0.098(3) Uani 0.50 1 d P . .
O1W O -0.4229(8) 0.2980(6) -0.0135(5) 0.168(6) Uani 1 1 d D . .
O2W O 0.4370(8) -0.2951(7) 0.5056(5) 0.213(8) Uani 1 1 d D . .
O3W O -0.1076(12) -0.0494(12) 0.5324(6) 0.278(11) Uani 1 1 d D . .
H1W1 H -0.3571 0.3043 0.0068 0.220 Uiso 1 1 d D . .
H2W1 H -0.4838 0.2992 0.0123 0.220 Uiso 1 1 d D . .
H1W2 H 0.3719 -0.3032 0.4859 0.220 Uiso 1 1 d D . .
H2W2 H 0.4984 -0.2976 0.4804 0.220 Uiso 1 1 d D . .
H2W3 H -0.0890 -0.0457 0.5667 0.220 Uiso 1 1 d D . .
H1W3 H -0.1824 -0.0333 0.5180 0.220 Uiso 1 1 d 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 1.938(10) . ?
Cu1 N6 1.969(8) . ?
Cu1 N1 2.039(8) . ?
Cu1 N5 2.202(8) . ?
Cu1 Cl1 2.305(3) . ?
N1 C5 1.343(11) . ?
N1 C1 1.354(12) . ?
N2 C7 1.338(14) . ?
N2 C6 1.398(12) . ?
N3 C6 1.310(12) . ?
N3 N4 1.355(11) . ?
N4 C7 1.328(12) . ?
N4 H4B 0.8600 . ?
N5 C11 1.300(13) . ?
N5 C15 1.336(11) . ?
N6 C17 1.329(13) . ?
N6 C16 1.373(11) . ?
N7 C16 1.323(12) . ?
N7 N8 1.374(12) . ?
N8 C17 1.313(11) . ?
N8 H8B 0.8600 . ?
C1 C2 1.373(14) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.446(14) . ?
C7 C8 1.549(17) . ?
C8 C9 1.474(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.520(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C17 1.492(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.377(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.312(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.426(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.467(14) . ?
Cu2 N6A 1.949(9) . ?
Cu2 N2A 2.005(8) . ?
Cu2 N1A 2.028(9) . ?
Cu2 N5A 2.200(9) . ?
Cu2 Cl2 2.319(3) . ?
N1A C1A 1.352(12) . ?
N1A C5A 1.361(11) . ?
N2A C7A 1.324(12) . ?
N2A C6A 1.401(11) . ?
N3A C6A 1.292(11) . ?
N3A N4A 1.361(11) . ?
N4A C7A 1.363(12) . ?
N4A H4AB 0.8600 . ?
N5A C11A 1.301(14) . ?
N5A C15A 1.368(13) . ?
N6A C17A 1.353(13) . ?
N6A C16A 1.365(11) . ?
N7A C16A 1.311(13) . ?
N7A N8A 1.346(12) . ?
N8A C17A 1.339(12) . ?
N8A H8AC 0.8600 . ?
C1A C2A 1.362(14) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.358(14) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.393(14) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.359(13) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.456(13) . ?
C7A C8A 1.513(14) . ?
C8A C9A 1.496(15) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.525(15) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C17A 1.479(15) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C12A 1.406(15) . ?
C11A H11B 0.9300 . ?
C12A C13A 1.401(17) . ?
C12A H12B 0.9300 . ?
C13A C14A 1.325(17) . ?
C13A H13B 0.9300 . ?
C14A C15A 1.368(14) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.476(15) . ?
Cu3 N2B 1.975(9) . ?
Cu3 N5B 2.010(8) . ?
Cu3 N6B 2.017(8) . ?
Cu3 N1B 2.183(9) . ?
Cu3 Cl3 2.332(3) . ?
N1B C1B 1.336(14) . ?
N1B C5B 1.346(13) . ?
N2B C7B 1.287(14) . ?
N2B C6B 1.359(12) . ?
N3B C6B 1.304(13) . ?
N3B N4B 1.394(13) . ?
N4B C7B 1.312(12) . ?
N4B H4BB 0.8600 . ?
N5B C11B 1.352(12) . ?
N5B C15B 1.382(11) . ?
N6B C17B 1.350(12) . ?
N6B C16B 1.366(11) . ?
N7B C16B 1.284(11) . ?
N7B N8B 1.373(11) . ?
N8B C17B 1.319(12) . ?
N8B H8BC 0.8600 . ?
C1B C2B 1.413(15) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.364(18) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.376(18) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.423(14) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.444(16) . ?
C7B C8B 1.502(15) . ?
C8B C9B 1.525(15) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.549(16) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B C17B 1.460(14) . ?
C10B H10F 0.9700 . ?
C10B H10G 0.9700 . ?
C11B C12B 1.408(14) . ?
C11B H11D 0.9300 . ?
C12B C13B 1.326(14) . ?
C12B H12D 0.9300 . ?
C13B C14B 1.362(14) . ?
C13B H13D 0.9300 . ?
C14B C15B 1.339(12) . ?
C14B H14D 0.9300 . ?
C15B C16B 1.506(14) . ?
Cu4 N2C 1.941(8) . ?
Cu4 N6C 1.998(9) . ?
Cu4 N5C 2.019(8) . ?
Cu4 N1C 2.182(8) . ?
Cu4 Cl4 2.335(3) . ?
N1C C1C 1.343(13) . ?
N1C C5C 1.359(12) . ?
N2C C7C 1.332(13) . ?
N2C C6C 1.380(12) . ?
N3C C6C 1.298(12) . ?
N3C N4C 1.378(12) . ?
N4C C7C 1.359(11) . ?
N4C H4CB 0.8600 . ?
N5C C15C 1.340(11) . ?
N5C C11C 1.342(13) . ?
N6C C17C 1.312(12) . ?
N6C C16C 1.355(12) . ?
N7C C16C 1.317(12) . ?
N7C N8C 1.347(11) . ?
N8C C17C 1.307(12) . ?
N8C H8CC 0.8600 . ?
C1C C2C 1.381(15) . ?
C1C H1CA 0.9300 . ?
C2C C3C 1.373(17) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.361(17) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.421(14) . ?
C4C H4CA 0.9300 . ?
C5C C6C 1.427(15) . ?
C7C C8C 1.531(14) . ?
C8C C9C 1.513(14) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C9C C10C 1.494(16) . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C10C C17C 1.507(14) . ?
C10C H10E 0.9700 . ?
C10C H10H 0.9700 . ?
C11C C12C 1.367(14) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.374(15) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.369(15) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.393(14) . ?
C14C H14C 0.9300 . ?
C15C C16C 1.485(14) . ?
O1W H1W1 0.8270 . ?
O1W H2W1 0.8238 . ?
O2W H1W2 0.8266 . ?
O2W H2W2 0.8246 . ?
O3W H2W3 0.8203 . ?
O3W H1W3 0.8224 . ?

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 N6 93.9(4) . . ?
N2 Cu1 N1 81.1(3) . . ?
N6 Cu1 N1 174.5(4) . . ?
N2 Cu1 N5 125.3(3) . . ?
N6 Cu1 N5 78.5(3) . . ?
N1 Cu1 N5 102.7(3) . . ?
N2 Cu1 Cl1 129.4(3) . . ?
N6 Cu1 Cl1 93.4(3) . . ?
N1 Cu1 Cl1 91.4(3) . . ?
N5 Cu1 Cl1 105.3(2) . . ?
C5 N1 C1 117.3(9) . . ?
C5 N1 Cu1 115.0(7) . . ?
C1 N1 Cu1 127.5(7) . . ?
C7 N2 C6 99.6(9) . . ?
C7 N2 Cu1 145.8(8) . . ?
C6 N2 Cu1 114.0(7) . . ?
C6 N3 N4 101.1(8) . . ?
C7 N4 N3 111.4(10) . . ?
C7 N4 H4B 124.3 . . ?
N3 N4 H4B 124.3 . . ?
C11 N5 C15 117.4(9) . . ?
C11 N5 Cu1 130.1(7) . . ?
C15 N5 Cu1 112.0(7) . . ?
C17 N6 C16 105.3(8) . . ?
C17 N6 Cu1 137.3(7) . . ?
C16 N6 Cu1 116.6(7) . . ?
C16 N7 N8 103.6(8) . . ?
C17 N8 N7 110.6(9) . . ?
C17 N8 H8B 124.7 . . ?
N7 N8 H8B 124.7 . . ?
N1 C1 C2 121.2(10) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 122.3(11) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 117.6(11) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C3 C4 C5 119.1(11) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 122.6(10) . . ?
N1 C5 C6 112.6(9) . . ?
C4 C5 C6 124.8(10) . . ?
N3 C6 N2 116.7(10) . . ?
N3 C6 C5 126.8(10) . . ?
N2 C6 C5 116.5(10) . . ?
N4 C7 N2 111.2(11) . . ?
N4 C7 C8 121.6(12) . . ?
N2 C7 C8 127.3(10) . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 C10 118.1(11) . . ?
C8 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C8 C9 H9B 107.8 . . ?
C10 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C17 C10 C9 112.9(10) . . ?
C17 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C17 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N5 C11 C12 124.0(11) . . ?
N5 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C13 C12 C11 119.2(11) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C14 C13 C12 117.9(11) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C13 C14 C15 120.8(12) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
N5 C15 C14 120.7(11) . . ?
N5 C15 C16 114.3(9) . . ?
C14 C15 C16 125.0(10) . . ?
N7 C16 N6 111.5(9) . . ?
N7 C16 C15 131.3(9) . . ?
N6 C16 C15 117.2(9) . . ?
N8 C17 N6 109.1(10) . . ?
N8 C17 C10 126.8(10) . . ?
N6 C17 C10 124.0(9) . . ?
N6A Cu2 N2A 94.2(3) . . ?
N6A Cu2 N1A 173.7(4) . . ?
N2A Cu2 N1A 80.6(3) . . ?
N6A Cu2 N5A 78.6(3) . . ?
N2A Cu2 N5A 129.8(3) . . ?
N1A Cu2 N5A 102.0(3) . . ?
N6A Cu2 Cl2 93.7(3) . . ?
N2A Cu2 Cl2 128.2(3) . . ?
N1A Cu2 Cl2 92.3(3) . . ?
N5A Cu2 Cl2 102.0(2) . . ?
C1A N1A C5A 116.5(9) . . ?
C1A N1A Cu2 126.1(7) . . ?
C5A N1A Cu2 116.5(7) . . ?
C7A N2A C6A 103.5(8) . . ?
C7A N2A Cu2 143.4(7) . . ?
C6A N2A Cu2 113.0(6) . . ?
C6A N3A N4A 102.1(8) . . ?
N3A N4A C7A 111.9(9) . . ?
N3A N4A H4AB 124.0 . . ?
C7A N4A H4AB 124.0 . . ?
C11A N5A C15A 117.3(10) . . ?
C11A N5A Cu2 130.3(8) . . ?
C15A N5A Cu2 112.1(8) . . ?
C17A N6A C16A 104.6(9) . . ?
C17A N6A Cu2 136.7(7) . . ?
C16A N6A Cu2 117.9(7) . . ?
C16A N7A N8A 103.7(8) . . ?
C17A N8A N7A 111.6(10) . . ?
C17A N8A H8AC 124.2 . . ?
N7A N8A H8AC 124.2 . . ?
N1A C1A C2A 122.3(10) . . ?
N1A C1A H1AA 118.8 . . ?
C2A C1A H1AA 118.9 . . ?
C3A C2A C1A 120.7(12) . . ?
C3A C2A H2AA 119.6 . . ?
C1A C2A H2AA 119.6 . . ?
C2A C3A C4A 118.4(11) . . ?
C2A C3A H3AA 120.8 . . ?
C4A C3A H3AA 120.8 . . ?
C5A C4A C3A 118.5(10) . . ?
C5A C4A H4AA 120.8 . . ?
C3A C4A H4AA 120.8 . . ?
C4A C5A N1A 123.6(10) . . ?
C4A C5A C6A 124.3(9) . . ?
N1A C5A C6A 112.1(9) . . ?
N3A C6A N2A 114.9(9) . . ?
N3A C6A C5A 128.0(9) . . ?
N2A C6A C5A 117.1(8) . . ?
N2A C7A N4A 107.6(9) . . ?
N2A C7A C8A 128.7(9) . . ?
N4A C7A C8A 123.6(11) . . ?
C9A C8A C7A 117.5(9) . . ?
C9A C8A H8AA 107.9 . . ?
C7A C8A H8AA 107.9 . . ?
C9A C8A H8AB 107.9 . . ?
C7A C8A H8AB 107.9 . . ?
H8AA C8A H8AB 107.2 . . ?
C8A C9A C10A 116.1(10) . . ?
C8A C9A H9AA 108.3 . . ?
C10A C9A H9AA 108.3 . . ?
C8A C9A H9AB 108.3 . . ?
C10A C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?
C17A C10A C9A 113.1(9) . . ?
C17A C10A H10C 108.9 . . ?
C9A C10A H10C 108.9 . . ?
C17A C10A H10D 108.9 . . ?
C9A C10A H10D 108.9 . . ?
H10C C10A H10D 107.8 . . ?
N5A C11A C12A 124.7(12) . . ?
N5A C11A H11B 117.7 . . ?
C12A C11A H11B 117.7 . . ?
C13A C12A C11A 115.3(13) . . ?
C13A C12A H12B 122.4 . . ?
C11A C12A H12B 122.4 . . ?
C14A C13A C12A 120.9(12) . . ?
C14A C13A H13B 119.5 . . ?
C12A C13A H13B 119.5 . . ?
C13A C14A C15A 120.0(12) . . ?
C13A C14A H14B 120.0 . . ?
C15A C14A H14B 120.0 . . ?
C14A C15A N5A 121.8(11) . . ?
C14A C15A C16A 125.3(11) . . ?
N5A C15A C16A 112.8(9) . . ?
N7A C16A N6A 113.0(10) . . ?
N7A C16A C15A 129.5(9) . . ?
N6A C16A C15A 117.4(9) . . ?
N8A C17A N6A 107.0(10) . . ?
N8A C17A C10A 126.3(11) . . ?
N6A C17A C10A 126.6(9) . . ?
N2B Cu3 N5B 175.7(4) . . ?
N2B Cu3 N6B 94.5(3) . . ?
N5B Cu3 N6B 81.5(3) . . ?
N2B Cu3 N1B 79.0(3) . . ?
N5B Cu3 N1B 102.5(3) . . ?
N6B Cu3 N1B 131.6(3) . . ?
N2B Cu3 Cl3 91.7(3) . . ?
N5B Cu3 Cl3 92.0(3) . . ?
N6B Cu3 Cl3 129.1(3) . . ?
N1B Cu3 Cl3 99.2(2) . . ?
C1B N1B C5B 120.1(10) . . ?
C1B N1B Cu3 128.3(8) . . ?
C5B N1B Cu3 111.2(8) . . ?
C7B N2B C6B 105.3(10) . . ?
C7B N2B Cu3 138.3(8) . . ?
C6B N2B Cu3 115.9(8) . . ?
C6B N3B N4B 100.7(9) . . ?
C7B N4B N3B 110.9(10) . . ?
C7B N4B H4BB 124.6 . . ?
N3B N4B H4BB 124.6 . . ?
C11B N5B C15B 115.0(9) . . ?
C11B N5B Cu3 127.6(7) . . ?
C15B N5B Cu3 116.7(7) . . ?
C17B N6B C16B 102.7(8) . . ?
C17B N6B Cu3 144.2(7) . . ?
C16B N6B Cu3 113.1(7) . . ?
C16B N7B N8B 100.3(8) . . ?
C17B N8B N7B 113.1(9) . . ?
C17B N8B H8BC 123.5 . . ?
N7B N8B H8BC 123.5 . . ?
N1B C1B C2B 120.8(12) . . ?
N1B C1B H1BA 119.6 . . ?
C2B C1B H1BA 119.6 . . ?
C3B C2B C1B 119.7(13) . . ?
C3B C2B H2BA 120.1 . . ?
C1B C2B H2BA 120.1 . . ?
C2B C3B C4B 119.7(13) . . ?
C2B C3B H3BA 120.1 . . ?
C4B C3B H3BA 120.1 . . ?
C3B C4B C5B 118.6(13) . . ?
C3B C4B H4BA 120.7 . . ?
C5B C4B H4BA 120.7 . . ?
N1B C5B C4B 120.9(12) . . ?
N1B C5B C6B 114.9(9) . . ?
C4B C5B C6B 124.2(12) . . ?
N3B C6B N2B 114.0(11) . . ?
N3B C6B C5B 127.9(10) . . ?
N2B C6B C5B 118.1(10) . . ?
N2B C7B N4B 109.2(11) . . ?
N2B C7B C8B 125.2(10) . . ?
N4B C7B C8B 125.6(12) . . ?
C7B C8B C9B 114.5(9) . . ?
C7B C8B H8BA 108.6 . . ?
C9B C8B H8BA 108.6 . . ?
C7B C8B H8BB 108.6 . . ?
C9B C8B H8BB 108.6 . . ?
H8BA C8B H8BB 107.6 . . ?
C8B C9B C10B 115.4(10) . . ?
C8B C9B H9BA 108.4 . . ?
C10B C9B H9BA 108.4 . . ?
C8B C9B H9BB 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
H9BA C9B H9BB 107.5 . . ?
C17B C10B C9B 117.4(10) . . ?
C17B C10B H10F 107.9 . . ?
C9B C10B H10F 107.9 . . ?
C17B C10B H10G 107.9 . . ?
C9B C10B H10G 107.9 . . ?
H10F C10B H10G 107.2 . . ?
N5B C11B C12B 122.5(10) . . ?
N5B C11B H11D 118.7 . . ?
C12B C11B H11D 118.7 . . ?
C13B C12B C11B 117.9(11) . . ?
C13B C12B H12D 121.0 . . ?
C11B C12B H12D 121.1 . . ?
C12B C13B C14B 122.1(11) . . ?
C12B C13B H13D 119.0 . . ?
C14B C13B H13D 119.0 . . ?
C15B C14B C13B 118.0(10) . . ?
C15B C14B H14D 121.0 . . ?
C13B C14B H14D 121.0 . . ?
C14B C15B N5B 124.3(10) . . ?
C14B C15B C16B 125.2(10) . . ?
N5B C15B C16B 110.5(8) . . ?
N7B C16B N6B 116.7(9) . . ?
N7B C16B C15B 125.5(9) . . ?
N6B C16B C15B 117.7(8) . . ?
N8B C17B N6B 107.2(9) . . ?
N8B C17B C10B 125.0(11) . . ?
N6B C17B C10B 127.7(10) . . ?
N2C Cu4 N6C 95.5(4) . . ?
N2C Cu4 N5C 177.0(4) . . ?
N6C Cu4 N5C 81.5(4) . . ?
N2C Cu4 N1C 78.0(3) . . ?
N6C Cu4 N1C 131.5(3) . . ?
N5C Cu4 N1C 103.9(4) . . ?
N2C Cu4 Cl4 90.8(3) . . ?
N6C Cu4 Cl4 130.3(3) . . ?
N5C Cu4 Cl4 91.3(3) . . ?
N1C Cu4 Cl4 98.1(2) . . ?
C1C N1C C5C 118.4(9) . . ?
C1C N1C Cu4 130.1(8) . . ?
C5C N1C Cu4 110.5(7) . . ?
C7C N2C C6C 103.3(9) . . ?
C7C N2C Cu4 136.6(7) . . ?
C6C N2C Cu4 117.7(7) . . ?
C6C N3C N4C 101.6(8) . . ?
C7C N4C N3C 111.1(9) . . ?
C7C N4C H4CB 124.5 . . ?
N3C N4C H4CB 124.5 . . ?
C15C N5C C11C 116.8(9) . . ?
C15C N5C Cu4 115.9(7) . . ?
C11C N5C Cu4 127.1(8) . . ?
C17C N6C C16C 103.6(9) . . ?
C17C N6C Cu4 143.9(8) . . ?
C16C N6C Cu4 112.3(7) . . ?
C16C N7C N8C 99.5(8) . . ?
C17C N8C N7C 113.9(9) . . ?
C17C N8C H8CC 123.0 . . ?
N7C N8C H8CC 123.0 . . ?
N1C C1C C2C 123.6(12) . . ?
N1C C1C H1CA 118.2 . . ?
C2C C1C H1CA 118.2 . . ?
C3C C2C C1C 119.0(12) . . ?
C3C C2C H2CA 120.5 . . ?
C1C C2C H2CA 120.5 . . ?
C4C C3C C2C 118.5(12) . . ?
C4C C3C H3CA 120.7 . . ?
C2C C3C H3CA 120.7 . . ?
C3C C4C C5C 121.2(12) . . ?
C3C C4C H4CA 119.4 . . ?
C5C C4C H4CA 119.4 . . ?
N1C C5C C4C 119.2(11) . . ?
N1C C5C C6C 115.0(9) . . ?
C4C C5C C6C 125.5(11) . . ?
N3C C6C N2C 115.9(10) . . ?
N3C C6C C5C 128.2(10) . . ?
N2C C6C C5C 115.7(9) . . ?
N2C C7C N4C 108.1(10) . . ?
N2C C7C C8C 127.1(9) . . ?
N4C C7C C8C 124.8(11) . . ?
C9C C8C C7C 112.4(9) . . ?
C9C C8C H8CA 109.1 . . ?
C7C C8C H8CA 109.1 . . ?
C9C C8C H8CB 109.1 . . ?
C7C C8C H8CB 109.1 . . ?
H8CA C8C H8CB 107.9 . . ?
C10C C9C C8C 119.9(10) . . ?
C10C C9C H9CA 107.3 . . ?
C8C C9C H9CA 107.3 . . ?
C10C C9C H9CB 107.3 . . ?
C8C C9C H9CB 107.3 . . ?
H9CA C9C H9CB 106.9 . . ?
C9C C10C C17C 117.8(10) . . ?
C9C C10C H10E 107.9 . . ?
C17C C10C H10E 107.9 . . ?
C9C C10C H10H 107.9 . . ?
C17C C10C H10H 107.9 . . ?
H10E C10C H10H 107.2 . . ?
N5C C11C C12C 122.4(11) . . ?
N5C C11C H11C 118.8 . . ?
C12C C11C H11C 118.8 . . ?
C11C C12C C13C 120.7(12) . . ?
C11C C12C H12C 119.6 . . ?
C13C C12C H12C 119.6 . . ?
C14C C13C C12C 118.1(12) . . ?
C14C C13C H13C 121.0 . . ?
C12C C13C H13C 121.0 . . ?
C13C C14C C15C 118.4(11) . . ?
C13C C14C H14C 120.8 . . ?
C15C C14C H14C 120.8 . . ?
N5C C15C C14C 123.6(10) . . ?
N5C C15C C16C 111.7(9) . . ?
C14C C15C C16C 124.6(10) . . ?
N7C C16C N6C 115.1(10) . . ?
N7C C16C C15C 126.6(10) . . ?
N6C C16C C15C 118.2(10) . . ?
N8C C17C N6C 107.8(10) . . ?
N8C C17C C10C 124.8(11) . . ?
N6C C17C C10C 127.1(10) . . ?
H1W1 O1W H2W1 96.7 . . ?
H1W2 O2W H2W2 96.6 . . ?
H2W3 O3W H1W3 115.0 . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 956319'
#######################################################################
#
#                 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_6b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Cl2 Cu2 N16 O9'
_chemical_formula_weight         1088.74

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'
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                   11.1178(3)
_cell_length_b                   13.3569(3)
_cell_length_c                   16.0478(3)
_cell_angle_alpha                76.917(2)
_cell_angle_beta                 75.935(2)
_cell_angle_gamma                85.931(2)
_cell_volume                     2251.32(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10639
_cell_measurement_theta_min      2.9850
_cell_measurement_theta_max      33.2506

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       
;
Rotation method data acquisition using omega and phi scans
;
_diffrn_detector_area_resol_mean 8.3611
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18590
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7755
_reflns_number_gt                5598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'

_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)+(0.0814P)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         7755
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
C1 C 0.1169(4) 0.0718(3) 0.2675(3) 0.0308(10) Uani 1 1 d . . .
H1 H 0.0967 0.1067 0.2140 0.037 Uiso 1 1 calc R . .
C2 C 0.1088(4) -0.0334(3) 0.2909(3) 0.0431(12) Uani 1 1 d . . .
H2 H 0.0831 -0.0702 0.2542 0.052 Uiso 1 1 calc R . .
C3 C 0.1381(5) -0.0850(4) 0.3682(4) 0.0522(13) Uani 1 1 d . . .
H3 H 0.1336 -0.1578 0.3856 0.063 Uiso 1 1 calc R . .
C4 C 0.1744(5) -0.0284(3) 0.4198(3) 0.0473(12) Uani 1 1 d . . .
H4 H 0.1956 -0.0619 0.4733 0.057 Uiso 1 1 calc R . .
C5 C 0.1792(4) 0.0766(3) 0.3929(3) 0.0311(10) Uani 1 1 d . . .
C6 C 0.2145(4) 0.1460(3) 0.4415(3) 0.0290(9) Uani 1 1 d . . .
C7 C 0.2455(4) 0.2883(3) 0.4712(2) 0.0261(9) Uani 1 1 d . . .
C8 C 0.2536(4) 0.3985(3) 0.4706(2) 0.0282(9) Uani 1 1 d . . .
H8A H 0.3099 0.4066 0.5079 0.034 Uiso 1 1 calc R . .
H8B H 0.1705 0.4251 0.4960 0.034 Uiso 1 1 calc R . .
C9 C 0.3021(3) 0.4615(3) 0.3767(2) 0.0252(9) Uani 1 1 d . . .
H9A H 0.2422 0.4576 0.3409 0.030 Uiso 1 1 calc R . .
H9B H 0.3078 0.5345 0.3788 0.030 Uiso 1 1 calc R . .
C10 C 0.4298(3) 0.4230(3) 0.3325(2) 0.0260(9) Uani 1 1 d . . .
H10A H 0.4907 0.4775 0.3225 0.031 Uiso 1 1 calc R . .
H10B H 0.4546 0.3627 0.3738 0.031 Uiso 1 1 calc R . .
C11 C 0.4380(3) 0.3933(3) 0.2473(2) 0.0205(8) Uani 1 1 d . . .
C12 C 0.5047(3) 0.3744(3) 0.1185(2) 0.0196(8) Uani 1 1 d . . .
C13 C 0.5731(3) 0.3765(3) 0.0277(2) 0.0196(8) Uani 1 1 d . . .
C14 C 0.6908(3) 0.4141(3) -0.0091(3) 0.0272(9) Uani 1 1 d . . .
H14 H 0.7359 0.4390 0.0251 0.033 Uiso 1 1 calc R . .
C15 C 0.7423(3) 0.4148(3) -0.0973(3) 0.0273(9) Uani 1 1 d . . .
H15 H 0.8231 0.4407 -0.1245 0.033 Uiso 1 1 calc R . .
C16 C 0.6744(3) 0.3775(3) -0.1449(2) 0.0263(9) Uani 1 1 d . . .
H16 H 0.7076 0.3780 -0.2054 0.032 Uiso 1 1 calc R . .
C17 C 0.5572(3) 0.3393(3) -0.1034(2) 0.0226(9) Uani 1 1 d . . .
H17 H 0.5114 0.3126 -0.1361 0.027 Uiso 1 1 calc R . .
C18 C 0.4218(4) 0.0827(3) 0.1903(2) 0.0284(9) Uani 1 1 d . . .
H18 H 0.4409 0.1303 0.2209 0.034 Uiso 1 1 calc R . .
C19 C 0.4346(4) -0.0204(3) 0.2240(3) 0.0370(11) Uani 1 1 d . . .
H19 H 0.4639 -0.0433 0.2761 0.044 Uiso 1 1 calc R . .
C20 C 0.4045(4) -0.0906(3) 0.1810(3) 0.0401(11) Uani 1 1 d . . .
H20 H 0.4097 -0.1624 0.2044 0.048 Uiso 1 1 calc R . .
C21 C 0.3666(4) -0.0545(3) 0.1036(3) 0.0344(10) Uani 1 1 d . . .
H21 H 0.3469 -0.1010 0.0722 0.041 Uiso 1 1 calc R . .
C22 C 0.3580(3) 0.0509(3) 0.0722(2) 0.0236(9) Uani 1 1 d . . .
C23 C 0.3208(3) 0.0994(3) -0.0087(2) 0.0214(8) Uani 1 1 d . . .
C24 C 0.2768(3) 0.2227(3) -0.1076(2) 0.0224(9) Uani 1 1 d . . .
C25 C 0.2489(3) 0.3246(3) -0.1593(2) 0.0266(9) Uani 1 1 d . . .
H25A H 0.1903 0.3166 -0.1948 0.032 Uiso 1 1 calc R . .
H25B H 0.3263 0.3540 -0.2001 0.032 Uiso 1 1 calc R . .
C26 C 0.1927(4) 0.3975(3) -0.0994(2) 0.0284(9) Uani 1 1 d . . .
H26A H 0.1774 0.4654 -0.1359 0.034 Uiso 1 1 calc R . .
H26B H 0.2530 0.4071 -0.0655 0.034 Uiso 1 1 calc R . .
C27 C 0.0704(4) 0.3586(4) -0.0347(2) 0.0347(11) Uani 1 1 d . . .
H27A H 0.0022 0.4048 -0.0510 0.042 Uiso 1 1 calc R . .
H27B H 0.0548 0.2895 -0.0424 0.042 Uiso 1 1 calc R . .
C28 C 0.0647(3) 0.3517(3) 0.0602(2) 0.0244(9) Uani 1 1 d . . .
C29 C -0.0032(3) 0.3549(3) 0.1928(2) 0.0191(8) Uani 1 1 d . . .
C30 C -0.0744(3) 0.3625(3) 0.2813(2) 0.0198(8) Uani 1 1 d . . .
C31 C -0.1989(3) 0.3902(3) 0.3021(2) 0.0258(9) Uani 1 1 d . . .
H31 H -0.2454 0.4061 0.2582 0.031 Uiso 1 1 calc R . .
C32 C -0.2538(4) 0.3941(3) 0.3888(3) 0.0300(9) Uani 1 1 d . . .
H32 H -0.3386 0.4137 0.4053 0.036 Uiso 1 1 calc R . .
C33 C -0.1837(4) 0.3693(3) 0.4503(3) 0.0285(9) Uani 1 1 d . . .
H33 H -0.2198 0.3706 0.5101 0.034 Uiso 1 1 calc R . .
C34 C -0.0621(3) 0.3429(3) 0.4249(2) 0.0235(9) Uani 1 1 d . . .
H34 H -0.0142 0.3267 0.4680 0.028 Uiso 1 1 calc R . .
N1 N 0.1522(3) 0.1271(2) 0.3168(2) 0.0244(7) Uani 1 1 d . . .
N2 N 0.2134(3) 0.2490(2) 0.41065(19) 0.0228(7) Uani 1 1 d . . .
N3 N 0.2481(4) 0.1172(3) 0.5167(2) 0.0459(10) Uani 1 1 d . . .
N4 N 0.2657(4) 0.2100(3) 0.5332(2) 0.0420(9) Uani 1 1 d . . .
H4A H 0.2882 0.2170 0.5805 0.050 Uiso 1 1 calc R . .
N5 N 0.3480(3) 0.3450(2) 0.22921(18) 0.0199(7) Uani 1 1 d . . .
N6 N 0.3934(3) 0.3344(2) 0.14407(18) 0.0185(7) Uani 1 1 d . . .
N7 N 0.5065(3) 0.3388(2) -0.01864(19) 0.0183(7) Uani 1 1 d . . .
N8 N -0.0068(3) 0.3386(2) 0.34178(19) 0.0192(7) Uani 1 1 d . . .
N9 N 0.1148(3) 0.3267(2) 0.18462(19) 0.0198(7) Uani 1 1 d . . .
N10 N 0.1603(3) 0.3235(2) 0.09793(19) 0.0214(7) Uani 1 1 d . . .
N11 N -0.0400(3) 0.3717(2) 0.1179(2) 0.0246(7) Uani 1 1 d . . .
N12 N 0.3083(3) 0.2038(2) -0.03034(19) 0.0200(7) Uani 1 1 d . . .
N012 N 0.5382(3) 0.4127(2) 0.1795(2) 0.0221(7) Uani 1 1 d . . .
N13 N 0.2708(3) 0.1327(3) -0.1284(2) 0.0293(8) Uani 1 1 d . . .
H13 H 0.2512 0.1257 -0.1767 0.035 Uiso 1 1 calc R . .
N14 N 0.2985(3) 0.0530(3) -0.0668(2) 0.0316(8) Uani 1 1 d . . .
N15 N 0.3833(3) 0.1195(2) 0.11575(19) 0.0234(7) Uani 1 1 d . . .
O1 O 0.0923(6) 0.7406(4) 0.2471(4) 0.143(3) Uani 1 1 d . A 1
O1S O 0.1663(3) 0.0910(3) 0.7491(2) 0.0612(10) Uani 1 1 d . . .
H1S1 H 0.1410 0.0422 0.7321 0.073 Uiso 1 1 d R . .
H2S1 H 0.1536 0.1469 0.7145 0.073 Uiso 1 1 d R . .
O2 O -0.1018(4) 0.7043(5) 0.3263(3) 0.1113(19) Uani 1 1 d . A .
O3 O 0.0243(4) 0.5814(3) 0.2633(2) 0.0743(12) Uani 1 1 d . A .
O4 O 0.0532(5) 0.6324(6) 0.3837(3) 0.136(3) Uani 1 1 d . A .
O5 O 0.5404(3) 0.3172(2) 0.70044(19) 0.0426(8) Uani 1 1 d . . .
O6 O 0.5996(3) 0.2155(3) 0.5966(2) 0.0597(10) Uani 1 1 d . . .
O7 O 0.3902(3) 0.2354(3) 0.66322(18) 0.0452(8) Uani 1 1 d . . .
O8 O 0.5003(3) 0.3744(2) 0.56093(19) 0.0468(8) Uani 1 1 d . . .
Cu1 Cu 0.17621(4) 0.29661(3) 0.29233(3) 0.01948(14) Uani 1 1 d . . .
Cu2 Cu 0.33689(4) 0.27764(3) 0.05809(3) 0.01918(14) Uani 1 1 d . . .
Cl1 Cl 0.01832(9) 0.66356(9) 0.30557(7) 0.0397(3) Uani 1 1 d . . .
Cl2 Cl 0.50787(9) 0.28559(8) 0.62922(6) 0.0279(2) 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
C1 N1 1.335(5) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(5) . ?
C5 C6 1.466(6) . ?
C6 N3 1.316(5) . ?
C6 N2 1.353(5) . ?
C7 N4 1.319(5) . ?
C7 N2 1.332(5) . ?
C7 C8 1.479(6) . ?
C8 C9 1.538(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.487(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N012 1.347(5) . ?
C11 N5 1.349(4) . ?
C12 N6 1.317(5) . ?
C12 N012 1.336(4) . ?
C12 C13 1.467(5) . ?
C13 N7 1.357(4) . ?
C13 C14 1.377(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 N7 1.338(4) . ?
C17 H17 0.9500 . ?
C18 N15 1.344(5) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 N15 1.352(5) . ?
C22 C23 1.455(5) . ?
C23 N14 1.309(5) . ?
C23 N12 1.364(5) . ?
C24 N13 1.329(5) . ?
C24 N12 1.335(5) . ?
C24 C25 1.479(6) . ?
C25 C26 1.520(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.539(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.491(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N10 1.338(5) . ?
C28 N11 1.352(5) . ?
C29 N9 1.322(4) . ?
C29 N11 1.329(5) . ?
C29 C30 1.470(5) . ?
C30 N8 1.337(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.360(5) . ?
C33 H33 0.9500 . ?
C34 N8 1.338(4) . ?
C34 H34 0.9500 . ?
N1 Cu1 2.233(3) . ?
N2 Cu1 1.994(3) . ?
N3 N4 1.361(5) . ?
N4 H4A 0.8800 . ?
N5 N6 1.372(4) . ?
N5 Cu1 2.008(3) . ?
N6 Cu2 1.958(3) . ?
N7 Cu2 2.092(3) . ?
N8 Cu1 2.084(3) . ?
N9 N10 1.369(4) . ?
N9 Cu1 1.959(3) . ?
N10 Cu2 2.009(3) . ?
N12 Cu2 1.996(3) . ?
N13 N14 1.352(5) . ?
N13 H13 0.8800 . ?
N15 Cu2 2.186(3) . ?
O1 Cl1 1.387(5) . ?
O1S H1S1 0.8500 . ?
O1S H2S1 0.8500 . ?
O2 Cl1 1.397(4) . ?
O3 Cl1 1.405(3) . ?
O4 Cl1 1.368(4) . ?
O5 Cl2 1.434(3) . ?
O6 Cl2 1.420(3) . ?
O7 Cl2 1.439(3) . ?
O8 Cl2 1.435(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
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 112.6(3) . . ?
C4 C5 C6 125.0(4) . . ?
N3 C6 N2 114.0(4) . . ?
N3 C6 C5 125.4(4) . . ?
N2 C6 C5 120.6(3) . . ?
N4 C7 N2 106.8(3) . . ?
N4 C7 C8 126.4(3) . . ?
N2 C7 C8 126.8(4) . . ?
C7 C8 C9 111.2(3) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.2(3) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 115.9(3) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N012 C11 N5 112.8(3) . . ?
N012 C11 C10 122.7(3) . . ?
N5 C11 C10 124.5(3) . . ?
N6 C12 N012 114.2(3) . . ?
N6 C12 C13 117.5(3) . . ?
N012 C12 C13 128.3(3) . . ?
N7 C13 C14 122.5(3) . . ?
N7 C13 C12 112.6(3) . . ?
C14 C13 C12 124.9(3) . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N7 C17 C16 122.0(3) . . ?
N7 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N15 C18 C19 122.9(4) . . ?
N15 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N15 C22 C21 122.2(4) . . ?
N15 C22 C23 113.0(3) . . ?
C21 C22 C23 124.8(3) . . ?
N14 C23 N12 113.6(3) . . ?
N14 C23 C22 126.7(3) . . ?
N12 C23 C22 119.7(3) . . ?
N13 C24 N12 107.4(3) . . ?
N13 C24 C25 126.1(3) . . ?
N12 C24 C25 126.5(3) . . ?
C24 C25 C26 111.1(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 112.9(3) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 116.0(3) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
N10 C28 N11 112.7(3) . . ?
N10 C28 C27 124.4(3) . . ?
N11 C28 C27 122.9(3) . . ?
N9 C29 N11 113.7(3) . . ?
N9 C29 C30 116.8(3) . . ?
N11 C29 C30 129.5(3) . . ?
N8 C30 C31 122.3(3) . . ?
N8 C30 C29 113.0(3) . . ?
C31 C30 C29 124.7(3) . . ?
C30 C31 C32 118.2(4) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N8 C34 C33 122.8(4) . . ?
N8 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Cu1 129.5(3) . . ?
C5 N1 Cu1 112.6(2) . . ?
C7 N2 C6 105.1(3) . . ?
C7 N2 Cu1 139.1(3) . . ?
C6 N2 Cu1 115.7(2) . . ?
C6 N3 N4 101.0(3) . . ?
C7 N4 N3 113.1(3) . . ?
C7 N4 H4A 123.4 . . ?
N3 N4 H4A 123.4 . . ?
C11 N5 N6 104.9(3) . . ?
C11 N5 Cu1 136.1(2) . . ?
N6 N5 Cu1 119.0(2) . . ?
C12 N6 N5 106.1(3) . . ?
C12 N6 Cu2 116.6(2) . . ?
N5 N6 Cu2 137.2(2) . . ?
C17 N7 C13 118.5(3) . . ?
C17 N7 Cu2 128.2(2) . . ?
C13 N7 Cu2 113.2(2) . . ?
C30 N8 C34 118.3(3) . . ?
C30 N8 Cu1 113.9(2) . . ?
C34 N8 Cu1 127.8(3) . . ?
C29 N9 N10 106.2(3) . . ?
C29 N9 Cu1 116.6(2) . . ?
N10 N9 Cu1 137.2(2) . . ?
C28 N10 N9 105.1(3) . . ?
C28 N10 Cu2 135.8(2) . . ?
N9 N10 Cu2 119.1(2) . . ?
C29 N11 C28 102.3(3) . . ?
C24 N12 C23 104.5(3) . . ?
C24 N12 Cu2 140.4(3) . . ?
C23 N12 Cu2 115.1(2) . . ?
C12 N012 C11 102.0(3) . . ?
C24 N13 N14 112.2(3) . . ?
C24 N13 H13 123.9 . . ?
N14 N13 H13 123.9 . . ?
C23 N14 N13 102.3(3) . . ?
C18 N15 C22 117.9(3) . . ?
C18 N15 Cu2 129.1(3) . . ?
C22 N15 Cu2 112.8(2) . . ?
H1S1 O1S H2S1 107.7 . . ?
N9 Cu1 N2 169.80(13) . . ?
N9 Cu1 N5 93.65(12) . . ?
N2 Cu1 N5 95.86(12) . . ?
N9 Cu1 N8 79.62(12) . . ?
N2 Cu1 N8 94.35(12) . . ?
N5 Cu1 N8 146.52(12) . . ?
N9 Cu1 N1 94.43(12) . . ?
N2 Cu1 N1 78.24(12) . . ?
N5 Cu1 N1 114.59(11) . . ?
N8 Cu1 N1 98.69(11) . . ?
N6 Cu2 N12 169.29(12) . . ?
N6 Cu2 N10 93.26(11) . . ?
N12 Cu2 N10 96.82(11) . . ?
N6 Cu2 N7 79.72(11) . . ?
N12 Cu2 N7 94.82(11) . . ?
N10 Cu2 N7 139.45(12) . . ?
N6 Cu2 N15 93.42(12) . . ?
N12 Cu2 N15 78.89(12) . . ?
N10 Cu2 N15 116.20(12) . . ?
N7 Cu2 N15 104.12(11) . . ?
O4 Cl1 O1 112.9(4) . . ?
O4 Cl1 O2 105.9(3) . . ?
O1 Cl1 O2 107.5(4) . . ?
O4 Cl1 O3 111.0(3) . . ?
O1 Cl1 O3 107.1(2) . . ?
O2 Cl1 O3 112.3(3) . . ?
O6 Cl2 O5 109.3(2) . . ?
O6 Cl2 O8 110.13(19) . . ?
O5 Cl2 O8 109.05(19) . . ?
O6 Cl2 O7 109.7(2) . . ?
O5 Cl2 O7 107.65(17) . . ?
O8 Cl2 O7 110.97(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O1S 0.88 1.84 2.687(4) 161.3 1_554

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 -0.005 0.000 0.005 409 82 ' '
_platon_squeeze_details          
;
the squeeze procedure was used to remove electron 
density arising from the disordered and superimposed
solvent molecules. It was not possible to model them
as the physically reasonable entities
;


_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 956321'
#######################################################################
#
#                 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_complex5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H62 Cl8 Cu4 N32 O38'
_chemical_formula_weight         2389.19

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)/n

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

_cell_length_a                   17.7867(13)
_cell_length_b                   26.4574(18)
_cell_length_c                   19.7560(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                90.00
_cell_volume                     9193.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5949
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.25

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4832
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62418
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.52
_reflns_number_total             21065
_reflns_number_gt                12420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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. The perclorate anions in this 
 structure partially not ordered. Therefore atoms O off the perchlorate anions 
 refinement as isotropic and some restraints used in refinement of 
 the structure - restr_distances CL-O, and restr_angles O-Cl-O.  Also isotropic 
 refinement used for the atoms O of the hydrate molecules. And H atoms of water 
 molecules do not located.  
;

_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)+(0.0910P)²+11.0000P] 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         21065
_refine_ls_number_parameters     1169
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      2.919
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002

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 0.61048(17) 0.41772(11) 0.81566(14) 0.0232(7) Uani 1 1 d . . .
Cu2 Cu 0.51058(18) 0.28653(11) 0.83070(15) 0.0259(7) Uani 1 1 d . . .
Cu3 Cu 0.42229(17) 0.31695(12) 0.63848(15) 0.0251(7) Uani 1 1 d . . .
Cu4 Cu 0.40761(17) 0.45442(11) 0.71729(15) 0.0235(7) Uani 1 1 d . . .
N1 N 0.3771(13) 0.2434(8) 0.6820(11) 0.031(5) Uani 1 1 d . . .
N2 N 0.3757(12) 0.3416(8) 0.7181(11) 0.026(4) Uani 1 1 d . . .
N3 N 0.3558(12) 0.3892(8) 0.7377(11) 0.026(4) Uani 1 1 d . . .
N4 N 0.2854(13) 0.3322(8) 0.7837(12) 0.031(5) Uani 1 1 d . . .
H4B H 0.2527 0.3183 0.8075 0.037 Uiso 1 1 calc R . .
N5 N 0.2499(12) 0.5149(8) 0.8225(11) 0.031(5) Uani 1 1 d . . .
H5A H 0.2109 0.5147 0.8452 0.037 Uiso 1 1 calc R . .
N6 N 0.2871(13) 0.5572(8) 0.8072(11) 0.030(5) Uani 1 1 d . . .
N7 N 0.3375(12) 0.4873(8) 0.7681(11) 0.029(5) Uani 1 1 d . . .
N8 N 0.4439(12) 0.5307(8) 0.7154(10) 0.026(4) Uani 1 1 d . . .
N9 N 0.5189(13) 0.2086(8) 0.8108(11) 0.030(5) Uani 1 1 d . . .
N10 N 0.4075(16) 0.1927(9) 0.9476(13) 0.042(6) Uani 1 1 d . . .
N11 N 0.3815(16) 0.2371(9) 0.9704(13) 0.042(6) Uani 1 1 d . . .
H11A H 0.3518 0.2395 1.0021 0.051 Uiso 1 1 calc R . .
N12 N 0.4490(13) 0.2588(8) 0.8936(11) 0.030(5) Uani 1 1 d . . .
N13 N 0.4836(12) 0.3539(8) 0.8657(10) 0.025(4) Uani 1 1 d . . .
N14 N 0.5146(12) 0.3995(8) 0.8492(10) 0.024(4) Uani 1 1 d . . .
N15 N 0.4338(13) 0.4158(8) 0.9229(11) 0.031(5) Uani 1 1 d . . .
H15B H 0.4062 0.4321 0.9493 0.037 Uiso 1 1 calc R . .
N16 N 0.5684(12) 0.4941(8) 0.8489(10) 0.024(4) Uani 1 1 d . . .
N17 N 0.3192(13) 0.3296(9) 0.5696(11) 0.033(5) Uani 1 1 d . . .
N18 N 0.4392(14) 0.3171(9) 0.4378(11) 0.035(5) Uani 1 1 d . . .
N19 N 0.5138(13) 0.3093(8) 0.4626(11) 0.032(5) Uani 1 1 d . . .
H19B H 0.5499 0.3054 0.4370 0.038 Uiso 1 1 calc R . .
N20 N 0.4592(12) 0.3157(8) 0.5523(11) 0.028(5) Uani 1 1 d . . .
N21 N 0.5312(12) 0.3078(8) 0.6803(10) 0.026(4) Uani 1 1 d . . .
N22 N 0.5573(12) 0.3059(7) 0.7492(10) 0.024(4) Uani 1 1 d . . .
N23 N 0.6583(12) 0.3007(8) 0.6956(11) 0.027(5) Uani 1 1 d . . .
H23C H 0.7055 0.2983 0.6877 0.032 Uiso 1 1 calc R . .
N24 N 0.6374(13) 0.2864(8) 0.8742(11) 0.030(5) Uani 1 1 d . . .
N25 N 0.3729(12) 0.4527(8) 0.6023(10) 0.026(4) Uani 1 1 d . . .
N26 N 0.5015(11) 0.4295(7) 0.6849(10) 0.022(4) Uani 1 1 d . . .
N27 N 0.5754(11) 0.4240(7) 0.7147(10) 0.022(4) Uani 1 1 d . . .
N28 N 0.5738(11) 0.4308(8) 0.6021(10) 0.023(4) Uani 1 1 d . . .
H28B H 0.5882 0.4321 0.5614 0.027 Uiso 1 1 calc R . .
N29 N 0.8183(13) 0.4260(12) 0.7564(12) 0.047(7) Uani 1 1 d . . .
H29B H 0.8514 0.4277 0.7275 0.056 Uiso 1 1 calc R . .
N30 N 0.8381(14) 0.4252(12) 0.8264(12) 0.049(7) Uani 1 1 d . . .
N31 N 0.7120(11) 0.4213(8) 0.7943(10) 0.024(4) Uani 1 1 d . . .
N32 N 0.6763(12) 0.4073(8) 0.9138(10) 0.026(4) Uani 1 1 d . . .
C1 C 0.3865(17) 0.1945(10) 0.6684(15) 0.036(6) Uani 1 1 d . . .
H1A H 0.4154 0.1854 0.6336 0.043 Uiso 1 1 calc R . .
C2 C 0.3550(19) 0.1566(11) 0.7040(16) 0.044(8) Uani 1 1 d . . .
H2A H 0.3629 0.1221 0.6935 0.053 Uiso 1 1 calc R . .
C3 C 0.3133(19) 0.1684(11) 0.7535(16) 0.044(8) Uani 1 1 d . . .
H3A H 0.2916 0.1424 0.7776 0.053 Uiso 1 1 calc R . .
C4 C 0.3019(17) 0.2193(11) 0.7693(16) 0.039(7) Uani 1 1 d . . .
H4A H 0.2723 0.2289 0.8034 0.047 Uiso 1 1 calc R . .
C5 C 0.3365(15) 0.2550(10) 0.7322(14) 0.031(6) Uani 1 1 d . . .
C6 C 0.3318(14) 0.3095(10) 0.7458(13) 0.029(5) Uani 1 1 d . . .
C7 C 0.3008(15) 0.3815(10) 0.7767(13) 0.029(5) Uani 1 1 d . . .
C8 C 0.2541(16) 0.4205(10) 0.8059(15) 0.034(6) Uani 1 1 d . . .
H8A H 0.2008 0.4175 0.7830 0.041 Uiso 1 1 calc R . .
H8B H 0.2547 0.4131 0.8551 0.041 Uiso 1 1 calc R . .
C9 C 0.2800(14) 0.4737(10) 0.7988(12) 0.026(5) Uani 1 1 d . . .
C10 C 0.3392(15) 0.5386(10) 0.7737(13) 0.030(6) Uani 1 1 d . . .
C11 C 0.3989(16) 0.5641(10) 0.7432(13) 0.030(6) Uani 1 1 d . . .
C12 C 0.4110(17) 0.6157(10) 0.7433(15) 0.037(6) Uani 1 1 d . . .
H12A H 0.3784 0.6382 0.7627 0.044 Uiso 1 1 calc R . .
C13 C 0.4725(18) 0.6339(11) 0.7140(16) 0.041(7) Uani 1 1 d . . .
H13A H 0.4822 0.6692 0.7128 0.050 Uiso 1 1 calc R . .
C14 C 0.5185(17) 0.6004(11) 0.6871(15) 0.037(6) Uani 1 1 d . . .
H14A H 0.5610 0.6123 0.6678 0.044 Uiso 1 1 calc R . .
C15 C 0.5031(15) 0.5488(10) 0.6880(13) 0.030(6) Uani 1 1 d . . .
H15A H 0.5353 0.5259 0.6688 0.037 Uiso 1 1 calc R . .
C16 C 0.5569(16) 0.1865(10) 0.7655(15) 0.034(6) Uani 1 1 d . . .
H16A H 0.5775 0.2068 0.7331 0.041 Uiso 1 1 calc R . .
C17 C 0.5669(17) 0.1349(11) 0.7646(17) 0.041(7) Uani 1 1 d . . .
H17A H 0.5946 0.1204 0.7319 0.049 Uiso 1 1 calc R . .
C18 C 0.5378(18) 0.1045(11) 0.8097(17) 0.044(7) Uani 1 1 d . . .
H18A H 0.5454 0.0690 0.8093 0.052 Uiso 1 1 calc R . .
C19 C 0.4970(16) 0.1266(11) 0.8559(16) 0.038(6) Uani 1 1 d . . .
H19A H 0.4749 0.1065 0.8877 0.045 Uiso 1 1 calc R . .
C20 C 0.4888(16) 0.1789(10) 0.8552(14) 0.032(6) Uani 1 1 d . . .
C21 C 0.4478(17) 0.2078(10) 0.9017(14) 0.033(6) Uani 1 1 d . . .
C22 C 0.4071(16) 0.2765(10) 0.9383(13) 0.032(6) Uani 1 1 d . . .
C23 C 0.3904(17) 0.3310(10) 0.9482(15) 0.035(6) Uani 1 1 d . . .
H23A H 0.4005 0.3388 0.9977 0.042 Uiso 1 1 calc R . .
H23B H 0.3357 0.3371 0.9323 0.042 Uiso 1 1 calc R . .
C24 C 0.4363(16) 0.3664(10) 0.9108(13) 0.029(6) Uani 1 1 d . . .
C25 C 0.4838(14) 0.4345(9) 0.8846(12) 0.023(5) Uani 1 1 d . . .
C26 C 0.5085(15) 0.4872(9) 0.8818(12) 0.026(5) Uani 1 1 d . . .
C27 C 0.4736(16) 0.5264(10) 0.9125(13) 0.031(6) Uani 1 1 d . . .
H27A H 0.4329 0.5195 0.9372 0.037 Uiso 1 1 calc R . .
C28 C 0.4990(17) 0.5756(10) 0.9065(14) 0.034(6) Uani 1 1 d . . .
H28A H 0.4754 0.6033 0.9256 0.040 Uiso 1 1 calc R . .
C29 C 0.5593(17) 0.5825(10) 0.8721(14) 0.034(6) Uani 1 1 d . . .
H29A H 0.5782 0.6157 0.8671 0.040 Uiso 1 1 calc R . .
C30 C 0.5933(15) 0.5418(10) 0.8443(12) 0.028(5) Uani 1 1 d . . .
H30A H 0.6357 0.5478 0.8213 0.033 Uiso 1 1 calc R . .
C31 C 0.2498(17) 0.3381(12) 0.5844(17) 0.043(7) Uani 1 1 d . . .
H31A H 0.2420 0.3382 0.6309 0.052 Uiso 1 1 calc R . .
C32 C 0.1881(18) 0.3469(12) 0.5333(19) 0.048(8) Uani 1 1 d . . .
H32A H 0.1385 0.3514 0.5447 0.058 Uiso 1 1 calc R . .
C33 C 0.2000(18) 0.3490(12) 0.4670(17) 0.046(8) Uani 1 1 d . . .
H33A H 0.1589 0.3565 0.4320 0.055 Uiso 1 1 calc R . .
C34 C 0.2704(16) 0.3405(10) 0.4504(15) 0.035(6) Uani 1 1 d . . .
H34A H 0.2790 0.3414 0.4040 0.041 Uiso 1 1 calc R . .
C35 C 0.3289(16) 0.3305(9) 0.5025(13) 0.030(6) Uani 1 1 d . . .
C36 C 0.4084(16) 0.3209(9) 0.4935(12) 0.028(5) Uani 1 1 d . . .
C37 C 0.5250(16) 0.3085(9) 0.5310(12) 0.027(5) Uani 1 1 d . . .
C38 C 0.5994(16) 0.3035(11) 0.5754(13) 0.033(6) Uani 1 1 d . . .
H38A H 0.6329 0.3313 0.5647 0.040 Uiso 1 1 calc R . .
H38B H 0.6232 0.2713 0.5645 0.040 Uiso 1 1 calc R . .
C39 C 0.5943(15) 0.3047(9) 0.6504(13) 0.027(5) Uani 1 1 d . . .
C40 C 0.6324(15) 0.3011(9) 0.7557(13) 0.026(5) Uani 1 1 d . . .
C41 C 0.6790(15) 0.2946(10) 0.8233(13) 0.030(6) Uani 1 1 d . . .
C42 C 0.7566(16) 0.2966(10) 0.8335(16) 0.036(6) Uani 1 1 d . . .
H42A H 0.7841 0.3017 0.7963 0.044 Uiso 1 1 calc R . .
C43 C 0.7941(18) 0.2910(11) 0.9002(16) 0.043(7) Uani 1 1 d . . .
H43A H 0.8480 0.2926 0.9094 0.052 Uiso 1 1 calc R . .
C44 C 0.7526(18) 0.2830(10) 0.9526(15) 0.040(7) Uani 1 1 d . . .
H44A H 0.7773 0.2790 0.9983 0.047 Uiso 1 1 calc R . .
C45 C 0.6743(17) 0.2809(10) 0.9375(14) 0.035(6) Uani 1 1 d . . .
H45A H 0.6457 0.2754 0.9738 0.042 Uiso 1 1 calc R . .
C46 C 0.3066(15) 0.4635(11) 0.5632(14) 0.033(6) Uani 1 1 d . . .
H46A H 0.2629 0.4692 0.5846 0.040 Uiso 1 1 calc R . .
C47 C 0.3000(16) 0.4664(11) 0.4924(14) 0.033(6) Uani 1 1 d . . .
H47A H 0.2523 0.4743 0.4661 0.040 Uiso 1 1 calc R . .
C48 C 0.3624(15) 0.4578(9) 0.4604(13) 0.030(6) Uani 1 1 d . . .
H48A H 0.3583 0.4595 0.4120 0.035 Uiso 1 1 calc R . .
C49 C 0.4310(14) 0.4468(9) 0.5000(12) 0.023(5) Uani 1 1 d . . .
H49A H 0.4751 0.4407 0.4795 0.028 Uiso 1 1 calc R . .
C50 C 0.4340(13) 0.4449(9) 0.5711(12) 0.022(5) Uani 1 1 d . . .
C51 C 0.5039(14) 0.4339(9) 0.6180(12) 0.022(5) Uani 1 1 d . . .
C52 C 0.6167(14) 0.4253(9) 0.6631(12) 0.022(5) Uani 1 1 d . . .
C53 C 0.7020(13) 0.4223(10) 0.6675(12) 0.026(5) Uani 1 1 d . . .
H53A H 0.7150 0.3904 0.6456 0.031 Uiso 1 1 calc R . .
H53B H 0.7193 0.4506 0.6409 0.031 Uiso 1 1 calc R . .
C54 C 0.7441(14) 0.4241(10) 0.7376(13) 0.029(6) Uani 1 1 d . . .
C55 C 0.7713(15) 0.4214(10) 0.8464(13) 0.028(5) Uani 1 1 d . . .
C56 C 0.7519(15) 0.4133(10) 0.9150(13) 0.029(5) Uani 1 1 d . . .
C57 C 0.8042(18) 0.4110(10) 0.9742(14) 0.035(6) Uani 1 1 d . . .
H57A H 0.8569 0.4164 0.9736 0.043 Uiso 1 1 calc R . .
C58 C 0.7765(19) 0.4006(11) 1.0339(14) 0.040(7) Uani 1 1 d . . .
H58A H 0.8107 0.3984 1.0756 0.048 Uiso 1 1 calc R . .
C59 C 0.700(2) 0.3934(11) 1.0342(14) 0.041(7) Uani 1 1 d . . .
H59A H 0.6816 0.3858 1.0756 0.049 Uiso 1 1 calc R . .
C60 C 0.6508(18) 0.3973(10) 0.9729(14) 0.034(6) Uani 1 1 d . . .
H60A H 0.5978 0.3927 0.9729 0.041 Uiso 1 1 calc R . .
Cl1S Cl 0.1381(5) 0.5138(4) 0.6555(4) 0.056(2) Uani 1 1 d D . .
O1S O 0.1056(14) 0.5295(11) 0.7125(10) 0.080(9) Uani 1 1 d D . .
O2S O 0.1570(16) 0.4619(7) 0.6611(15) 0.089(10) Uani 1 1 d D . .
O3S O 0.0874(15) 0.5225(11) 0.5952(10) 0.090(10) Uani 1 1 d D . .
O4S O 0.2065(13) 0.5416(11) 0.6536(15) 0.094(11) Uani 1 1 d D . .
Cl2S Cl 0.5566(5) 0.2788(3) 1.0964(4) 0.051(2) Uani 1 1 d D . .
O5S O 0.550(2) 0.3137(10) 1.0384(14) 0.091(10) Uani 1 1 d D . .
O6S O 0.553(2) 0.2294(9) 1.0686(18) 0.095(11) Uani 1 1 d D . .
O7S O 0.494(2) 0.2899(14) 1.129(3) 0.15(2) Uani 1 1 d D . .
O8S O 0.628(2) 0.2909(19) 1.134(2) 0.16(2) Uani 1 1 d D . .
Cl3S Cl 0.7514(4) 0.5634(3) 0.7190(3) 0.0364(15) Uani 1 1 d D . .
O9S O 0.7943(14) 0.5558(10) 0.7851(11) 0.063(7) Uani 1 1 d D . .
O10S O 0.7951(13) 0.5506(12) 0.6660(12) 0.071(8) Uani 1 1 d D . .
O11S O 0.7308(17) 0.6156(8) 0.7118(14) 0.072(8) Uani 1 1 d D . .
O12S O 0.6834(11) 0.5330(8) 0.7112(10) 0.042(5) Uani 1 1 d D . .
Cl4S Cl 0.5068(5) 0.1660(3) 0.5223(6) 0.060(2) Uani 1 1 d D . .
O13S O 0.4439(14) 0.1987(10) 0.5114(14) 0.066(7) Uani 1 1 d D . .
O14S O 0.5697(18) 0.1823(14) 0.4900(19) 0.105(12) Uani 1 1 d D . .
O15S O 0.487(2) 0.1165(13) 0.506(5) 0.30(6) Uani 1 1 d D . .
O16S O 0.538(2) 0.170(3) 0.5944(18) 0.27(5) Uani 1 1 d D . .
Cl5S Cl 1.1926(6) 0.7984(4) 1.3831(5) 0.066(3) Uani 1 1 d D . .
O17S O 1.142(4) 0.834(3) 1.401(4) 0.300 Uiso 1 1 d D . .
O18S O 1.272(2) 0.8139(18) 1.369(2) 0.150(17) Uiso 1 1 d D . .
O19S O 1.160(3) 0.779(2) 1.312(2) 0.18(2) Uiso 1 1 d D . .
O20S O 1.2064(16) 0.7538(10) 1.4288(13) 0.070(7) Uiso 1 1 d D . .
Cl6S Cl 0.0535(8) 0.4913(8) 0.8778(17) 0.199(13) Uani 1 1 d D . .
O21S O 0.1276(12) 0.5137(8) 0.8896(11) 0.048(5) Uiso 1 1 d D . .
O22S O 0.009(4) 0.479(3) 0.932(3) 0.300 Uiso 1 1 d D . .
O23S O 0.001(3) 0.5260(18) 0.837(3) 0.17(2) Uiso 1 1 d D . .
O24S O 0.047(3) 0.4411(17) 0.841(3) 0.18(2) Uiso 1 1 d D . .
Cl7S Cl 0.7545(5) 0.5840(3) 0.9777(5) 0.053(2) Uani 1 1 d D . .
O25S O 0.7795(14) 0.6093(9) 1.0418(10) 0.063(7) Uiso 1 1 d D . .
O26S O 0.8238(18) 0.5611(15) 0.957(2) 0.153(18) Uiso 1 1 d D . .
O27S O 0.714(2) 0.5389(12) 0.997(2) 0.152(18) Uiso 1 1 d D . .
O28S O 0.730(5) 0.6200(19) 0.927(2) 0.300 Uiso 1 1 d D . .
Cl8S Cl 0.9181(19) 0.4448(9) 0.6122(13) 0.268(5) Uani 1 1 d DU . .
O29S O 0.853(4) 0.415(3) 0.618(4) 0.300 Uiso 1 1 d D . .
O30S O 0.966(3) 0.413(2) 0.571(3) 0.20(2) Uiso 1 1 d D . .
O31S O 0.934(4) 0.453(2) 0.682(2) 0.20(3) Uiso 1 1 d D . .
O32S O 0.910(5) 0.491(2) 0.570(4) 0.27(4) Uiso 1 1 d D . .
O1W O 1.258(3) 0.6229(17) 1.558(2) 0.129(14) Uiso 1 1 d . . .
O2W O 1.214(3) 0.6504(18) 1.432(2) 0.142(16) Uiso 1 1 d . . .
O3W O 0.8647(16) 0.7967(11) 1.1039(15) 0.071(8) Uiso 1 1 d . . .
O4W O 1.3961(18) 0.5812(12) 1.5407(16) 0.081(9) Uiso 1 1 d . . .
O5W O 0.8111(19) 0.7017(12) 1.1160(17) 0.088(9) Uiso 1 1 d . . .
O1SP O 1.029(3) 0.6598(16) 1.231(2) 0.119(13) Uiso 1 1 d . . .
C1S C 1.098(6) 0.672(4) 1.289(6) 0.21(4) Uiso 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 N31 1.92(2) . ?
Cu1 N14 1.98(2) . ?
Cu1 N27 2.01(2) . ?
Cu1 N32 2.13(2) . ?
Cu1 N16 2.28(2) . ?
Cu2 N12 1.92(2) . ?
Cu2 N22 1.98(2) . ?
Cu2 N13 2.00(2) . ?
Cu2 N9 2.11(2) . ?
Cu2 N24 2.29(2) . ?
Cu3 N20 1.91(2) . ?
Cu3 N2 1.99(2) . ?
Cu3 N21 2.00(2) . ?
Cu3 N17 2.14(2) . ?
Cu3 N1 2.32(2) . ?
Cu4 N7 1.92(2) . ?
Cu4 N26 1.987(19) . ?
Cu4 N3 2.03(2) . ?
Cu4 N8 2.12(2) . ?
Cu4 N25 2.26(2) . ?
N1 C1 1.34(3) . ?
N1 C5 1.34(4) . ?
N2 C6 1.33(3) . ?
N2 N3 1.38(3) . ?
N3 C7 1.35(3) . ?
N4 C6 1.34(3) . ?
N4 C7 1.35(3) . ?
N4 H4B 0.8800 . ?
N5 C9 1.33(3) . ?
N5 N6 1.36(3) . ?
N5 H5A 0.8800 . ?
N6 C10 1.31(3) . ?
N7 C9 1.31(3) . ?
N7 C10 1.36(3) . ?
N8 C15 1.34(3) . ?
N8 C11 1.36(3) . ?
N9 C16 1.33(3) . ?
N9 C20 1.35(3) . ?
N10 C21 1.30(4) . ?
N10 N11 1.36(3) . ?
N11 C22 1.33(3) . ?
N11 H11A 0.8800 . ?
N12 C22 1.32(3) . ?
N12 C21 1.36(3) . ?
N13 C24 1.36(3) . ?
N13 N14 1.39(3) . ?
N14 C25 1.33(3) . ?
N15 C24 1.33(3) . ?
N15 C25 1.35(3) . ?
N15 H15B 0.8800 . ?
N16 C26 1.34(3) . ?
N16 C30 1.35(3) . ?
N17 C31 1.33(4) . ?
N17 C35 1.36(3) . ?
N18 C36 1.30(3) . ?
N18 N19 1.36(3) . ?
N19 C37 1.34(3) . ?
N19 H19B 0.8800 . ?
N20 C37 1.31(3) . ?
N20 C36 1.37(3) . ?
N21 C39 1.35(3) . ?
N21 N22 1.37(3) . ?
N22 C40 1.33(3) . ?
N23 C40 1.33(3) . ?
N23 C39 1.34(3) . ?
N23 H23C 0.8800 . ?
N24 C45 1.33(3) . ?
N24 C41 1.35(3) . ?
N25 C46 1.34(3) . ?
N25 C50 1.34(3) . ?
N26 C51 1.33(3) . ?
N26 N27 1.37(3) . ?
N27 C52 1.34(3) . ?
N28 C51 1.33(3) . ?
N28 C52 1.33(3) . ?
N28 H28B 0.8800 . ?
N29 C54 1.32(3) . ?
N29 N30 1.37(3) . ?
N29 H29B 0.8800 . ?
N30 C55 1.31(3) . ?
N31 C54 1.33(3) . ?
N31 C55 1.36(3) . ?
N32 C60 1.34(3) . ?
N32 C56 1.35(3) . ?
C1 C2 1.39(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.35(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.40(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.47(4) . ?
C7 C8 1.49(4) . ?
C8 C9 1.49(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.46(4) . ?
C11 C12 1.38(4) . ?
C12 C13 1.40(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.37(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.39(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.38(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.36(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.38(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.39(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.47(4) . ?
C22 C23 1.49(4) . ?
C23 C24 1.51(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.46(3) . ?
C26 C27 1.39(4) . ?
C27 C28 1.39(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.37(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.39(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.40(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.36(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.36(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.38(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.47(4) . ?
C37 C38 1.48(4) . ?
C38 C39 1.50(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.47(4) . ?
C41 C42 1.37(4) . ?
C42 C43 1.39(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.38(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.39(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.38(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.38(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.40(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.47(3) . ?
C52 C53 1.51(3) . ?
C53 C54 1.47(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 C56 1.46(4) . ?
C56 C57 1.38(4) . ?
C57 C58 1.37(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.37(5) . ?
C58 H58A 0.9500 . ?
C59 C60 1.39(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
Cl1S O3S 1.402(17) . ?
Cl1S O1S 1.403(15) . ?
Cl1S O2S 1.414(17) . ?
Cl1S O4S 1.426(17) . ?
Cl2S O7S 1.41(3) . ?
Cl2S O8S 1.41(3) . ?
Cl2S O6S 1.41(2) . ?
Cl2S O5S 1.46(2) . ?
Cl3S O9S 1.42(2) . ?
Cl3S O11S 1.43(2) . ?
Cl3S O10S 1.43(2) . ?
Cl3S O12S 1.440(18) . ?
Cl4S O15S 1.38(3) . ?
Cl4S O13S 1.40(2) . ?
Cl4S O14S 1.43(3) . ?
Cl4S O16S 1.45(3) . ?
Cl5S O17S 1.38(4) . ?
Cl5S O20S 1.48(2) . ?
Cl5S O19S 1.53(4) . ?
Cl5S O18S 1.55(3) . ?
Cl6S O21S 1.43(2) . ?
Cl6S O23S 1.46(4) . ?
Cl6S O22S 1.47(4) . ?
Cl6S O24S 1.51(4) . ?
Cl7S O28S 1.40(2) . ?
Cl7S O25S 1.443(18) . ?
Cl7S O27S 1.47(2) . ?
Cl7S O26S 1.48(2) . ?
Cl8S O31S 1.37(4) . ?
Cl8S O29S 1.41(4) . ?
Cl8S O32S 1.48(4) . ?
Cl8S O30S 1.52(4) . ?
O1SP C1S 1.58(11) . ?

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
N31 Cu1 N14 166.6(9) . . ?
N31 Cu1 N27 86.6(8) . . ?
N14 Cu1 N27 101.4(8) . . ?
N31 Cu1 N32 78.4(8) . . ?
N14 Cu1 N32 92.7(8) . . ?
N27 Cu1 N32 164.5(8) . . ?
N31 Cu1 N16 112.3(8) . . ?
N14 Cu1 N16 77.5(8) . . ?
N27 Cu1 N16 98.4(8) . . ?
N32 Cu1 N16 90.7(7) . . ?
N12 Cu2 N22 166.2(9) . . ?
N12 Cu2 N13 85.8(9) . . ?
N22 Cu2 N13 101.6(8) . . ?
N12 Cu2 N9 79.1(9) . . ?
N22 Cu2 N9 93.0(8) . . ?
N13 Cu2 N9 164.8(8) . . ?
N12 Cu2 N24 112.4(9) . . ?
N22 Cu2 N24 78.3(8) . . ?
N13 Cu2 N24 98.4(8) . . ?
N9 Cu2 N24 88.6(8) . . ?
N20 Cu3 N2 160.9(9) . . ?
N20 Cu3 N21 85.8(9) . . ?
N2 Cu3 N21 101.8(8) . . ?
N20 Cu3 N17 79.2(9) . . ?
N2 Cu3 N17 91.9(9) . . ?
N21 Cu3 N17 164.7(8) . . ?
N20 Cu3 N1 120.0(9) . . ?
N2 Cu3 N1 77.0(8) . . ?
N21 Cu3 N1 96.5(8) . . ?
N17 Cu3 N1 93.2(8) . . ?
N7 Cu4 N26 163.8(9) . . ?
N7 Cu4 N3 86.1(9) . . ?
N26 Cu4 N3 102.1(8) . . ?
N7 Cu4 N8 78.5(8) . . ?
N26 Cu4 N8 92.2(8) . . ?
N3 Cu4 N8 164.4(8) . . ?
N7 Cu4 N25 115.6(9) . . ?
N26 Cu4 N25 77.7(8) . . ?
N3 Cu4 N25 96.8(8) . . ?
N8 Cu4 N25 92.3(8) . . ?
C1 N1 C5 118(2) . . ?
C1 N1 Cu3 132.6(19) . . ?
C5 N1 Cu3 109.6(16) . . ?
C6 N2 N3 106.0(19) . . ?
C6 N2 Cu3 117.1(17) . . ?
N3 N2 Cu3 132.5(16) . . ?
C7 N3 N2 105(2) . . ?
C7 N3 Cu4 129.2(17) . . ?
N2 N3 Cu4 125.3(15) . . ?
C6 N4 C7 103(2) . . ?
C6 N4 H4B 128.5 . . ?
C7 N4 H4B 128.5 . . ?
C9 N5 N6 111(2) . . ?
C9 N5 H5A 124.4 . . ?
N6 N5 H5A 124.4 . . ?
C10 N6 N5 102(2) . . ?
C9 N7 C10 104(2) . . ?
C9 N7 Cu4 136.6(18) . . ?
C10 N7 Cu4 119.0(17) . . ?
C15 N8 C11 118(2) . . ?
C15 N8 Cu4 127.3(18) . . ?
C11 N8 Cu4 114.3(16) . . ?
C16 N9 C20 118(2) . . ?
C16 N9 Cu2 127.7(18) . . ?
C20 N9 Cu2 113.7(17) . . ?
C21 N10 N11 102(2) . . ?
C22 N11 N10 111(2) . . ?
C22 N11 H11A 124.4 . . ?
N10 N11 H11A 124.4 . . ?
C22 N12 C21 105(2) . . ?
C22 N12 Cu2 136.8(19) . . ?
C21 N12 Cu2 118.4(18) . . ?
C24 N13 N14 104.4(19) . . ?
C24 N13 Cu2 130.7(16) . . ?
N14 N13 Cu2 124.9(15) . . ?
C25 N14 N13 106.0(18) . . ?
C25 N14 Cu1 116.7(16) . . ?
N13 N14 Cu1 133.2(16) . . ?
C24 N15 C25 103(2) . . ?
C24 N15 H15B 128.7 . . ?
C25 N15 H15B 128.7 . . ?
C26 N16 C30 117(2) . . ?
C26 N16 Cu1 109.7(16) . . ?
C30 N16 Cu1 133.3(17) . . ?
C31 N17 C35 118(3) . . ?
C31 N17 Cu3 128(2) . . ?
C35 N17 Cu3 113.7(18) . . ?
C36 N18 N19 103(2) . . ?
C37 N19 N18 111(2) . . ?
C37 N19 H19B 124.6 . . ?
N18 N19 H19B 124.6 . . ?
C37 N20 C36 105(2) . . ?
C37 N20 Cu3 136.6(18) . . ?
C36 N20 Cu3 118.8(17) . . ?
C39 N21 N22 105(2) . . ?
C39 N21 Cu3 130.1(17) . . ?
N22 N21 Cu3 125.2(15) . . ?
C40 N22 N21 107(2) . . ?
C40 N22 Cu2 115.7(16) . . ?
N21 N22 Cu2 133.9(16) . . ?
C40 N23 C39 103(2) . . ?
C40 N23 H23C 128.6 . . ?
C39 N23 H23C 128.6 . . ?
C45 N24 C41 118(2) . . ?
C45 N24 Cu2 132(2) . . ?
C41 N24 Cu2 109.8(16) . . ?
C46 N25 C50 118(2) . . ?
C46 N25 Cu4 131.3(17) . . ?
C50 N25 Cu4 110.2(16) . . ?
C51 N26 N27 105.4(18) . . ?
C51 N26 Cu4 116.3(16) . . ?
N27 N26 Cu4 134.2(15) . . ?
C52 N27 N26 105.7(19) . . ?
C52 N27 Cu1 129.3(16) . . ?
N26 N27 Cu1 125.0(14) . . ?
C51 N28 C52 102.9(19) . . ?
C51 N28 H28B 128.6 . . ?
C52 N28 H28B 128.6 . . ?
C54 N29 N30 112(2) . . ?
C54 N29 H29B 123.9 . . ?
N30 N29 H29B 123.9 . . ?
C55 N30 N29 101(2) . . ?
C54 N31 C55 105(2) . . ?
C54 N31 Cu1 136.3(18) . . ?
C55 N31 Cu1 118.8(16) . . ?
C60 N32 C56 118(2) . . ?
C60 N32 Cu1 127.4(19) . . ?
C56 N32 Cu1 114.3(16) . . ?
N1 C1 C2 122(3) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 116(3) . . ?
C5 C4 H4A 121.8 . . ?
C3 C4 H4A 121.8 . . ?
N1 C5 C4 124(3) . . ?
N1 C5 C6 114(2) . . ?
C4 C5 C6 122(3) . . ?
N2 C6 N4 113(2) . . ?
N2 C6 C5 120(2) . . ?
N4 C6 C5 127(2) . . ?
N3 C7 N4 112(2) . . ?
N3 C7 C8 128(2) . . ?
N4 C7 C8 120(2) . . ?
C9 C8 C7 115(2) . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N7 C9 N5 109(2) . . ?
N7 C9 C8 125(2) . . ?
N5 C9 C8 126(2) . . ?
N6 C10 N7 114(2) . . ?
N6 C10 C11 130(2) . . ?
N7 C10 C11 116(2) . . ?
N8 C11 C12 123(3) . . ?
N8 C11 C10 112(2) . . ?
C12 C11 C10 125(3) . . ?
C11 C12 C13 118(3) . . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 120.9 . . ?
C14 C13 C12 119(3) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 120(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
N8 C15 C14 121(3) . . ?
N8 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
N9 C16 C17 122(3) . . ?
N9 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 121(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 118(3) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
C18 C19 C20 119(3) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N9 C20 C19 122(3) . . ?
N9 C20 C21 113(2) . . ?
C19 C20 C21 125(3) . . ?
N10 C21 N12 114(2) . . ?
N10 C21 C20 131(2) . . ?
N12 C21 C20 115(2) . . ?
N12 C22 N11 108(2) . . ?
N12 C22 C23 125(2) . . ?
N11 C22 C23 127(2) . . ?
C22 C23 C24 114(2) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N15 C24 N13 114(2) . . ?
N15 C24 C23 119(2) . . ?
N13 C24 C23 127(2) . . ?
N14 C25 N15 113(2) . . ?
N14 C25 C26 120(2) . . ?
N15 C25 C26 127(2) . . ?
N16 C26 C27 123(2) . . ?
N16 C26 C25 114(2) . . ?
C27 C26 C25 122(2) . . ?
C28 C27 C26 119(2) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 117(3) . . ?
C29 C28 H28A 121.4 . . ?
C27 C28 H28A 121.4 . . ?
C28 C29 C30 121(2) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
N16 C30 C29 122(2) . . ?
N16 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
N17 C31 C32 122(3) . . ?
N17 C31 H31A 119.2 . . ?
C32 C31 H31A 119.2 . . ?
C33 C32 C31 119(3) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 118(3) . . ?
C33 C34 H34A 120.9 . . ?
C35 C34 H34A 120.9 . . ?
N17 C35 C34 123(3) . . ?
N17 C35 C36 112(2) . . ?
C34 C35 C36 125(3) . . ?
N18 C36 N20 114(2) . . ?
N18 C36 C35 130(2) . . ?
N20 C36 C35 116(2) . . ?
N20 C37 N19 108(2) . . ?
N20 C37 C38 126(2) . . ?
N19 C37 C38 126(2) . . ?
C37 C38 C39 114(2) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N23 C39 N21 113(2) . . ?
N23 C39 C38 119(2) . . ?
N21 C39 C38 128(2) . . ?
N23 C40 N22 113(2) . . ?
N23 C40 C41 126(2) . . ?
N22 C40 C41 121(2) . . ?
N24 C41 C42 123(3) . . ?
N24 C41 C40 113(2) . . ?
C42 C41 C40 123(3) . . ?
C41 C42 C43 118(3) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C44 C43 C42 120(3) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 119(3) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
N24 C45 C44 123(3) . . ?
N24 C45 H45A 118.7 . . ?
C44 C45 H45A 118.7 . . ?
N25 C46 C47 122(2) . . ?
N25 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
C48 C47 C46 120(2) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 119(2) . . ?
C47 C48 H48A 120.7 . . ?
C49 C48 H48A 120.7 . . ?
C48 C49 C50 118(2) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
N25 C50 C49 123(2) . . ?
N25 C50 C51 114(2) . . ?
C49 C50 C51 123(2) . . ?
N28 C51 N26 113(2) . . ?
N28 C51 C50 127(2) . . ?
N26 C51 C50 120(2) . . ?
N28 C52 N27 113(2) . . ?
N28 C52 C53 120(2) . . ?
N27 C52 C53 128(2) . . ?
C54 C53 C52 115(2) . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
N29 C54 N31 108(2) . . ?
N29 C54 C53 128(2) . . ?
N31 C54 C53 124(2) . . ?
N30 C55 N31 114(2) . . ?
N30 C55 C56 130(3) . . ?
N31 C55 C56 116(2) . . ?
N32 C56 C57 123(2) . . ?
N32 C56 C55 112(2) . . ?
C57 C56 C55 125(3) . . ?
C58 C57 C56 117(3) . . ?
C58 C57 H57A 121.5 . . ?
C56 C57 H57A 121.5 . . ?
C59 C58 C57 121(3) . . ?
C59 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
C58 C59 C60 119(3) . . ?
C58 C59 H59A 120.5 . . ?
C60 C59 H59A 120.5 . . ?
N32 C60 C59 121(3) . . ?
N32 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
O3S Cl1S O1S 110.2(14) . . ?
O3S Cl1S O2S 109.9(15) . . ?
O1S Cl1S O2S 110.2(15) . . ?
O3S Cl1S O4S 109.7(16) . . ?
O1S Cl1S O4S 108.9(15) . . ?
O2S Cl1S O4S 108.0(15) . . ?
O7S Cl2S O8S 115(3) . . ?
O7S Cl2S O6S 112(2) . . ?
O8S Cl2S O6S 114(3) . . ?
O7S Cl2S O5S 105(2) . . ?
O8S Cl2S O5S 103(3) . . ?
O6S Cl2S O5S 106.6(19) . . ?
O9S Cl3S O11S 108.8(16) . . ?
O9S Cl3S O10S 111.1(16) . . ?
O11S Cl3S O10S 108.2(18) . . ?
O9S Cl3S O12S 110.3(14) . . ?
O11S Cl3S O12S 109.2(16) . . ?
O10S Cl3S O12S 109.1(13) . . ?
O15S Cl4S O13S 113(2) . . ?
O15S Cl4S O14S 112(3) . . ?
O13S Cl4S O14S 114(2) . . ?
O15S Cl4S O16S 110(4) . . ?
O13S Cl4S O16S 106(3) . . ?
O14S Cl4S O16S 102(3) . . ?
O17S Cl5S O20S 116(4) . . ?
O17S Cl5S O19S 107(4) . . ?
O20S Cl5S O19S 107(2) . . ?
O17S Cl5S O18S 121(4) . . ?
O20S Cl5S O18S 105(2) . . ?
O19S Cl5S O18S 99(3) . . ?
O21S Cl6S O23S 109(3) . . ?
O21S Cl6S O22S 124(4) . . ?
O23S Cl6S O22S 100(4) . . ?
O21S Cl6S O24S 116(3) . . ?
O23S Cl6S O24S 107(3) . . ?
O22S Cl6S O24S 98(4) . . ?
O28S Cl7S O25S 109(2) . . ?
O28S Cl7S O27S 128(4) . . ?
O25S Cl7S O27S 104.5(16) . . ?
O28S Cl7S O26S 105(3) . . ?
O25S Cl7S O26S 105.7(17) . . ?
O27S Cl7S O26S 101.5(18) . . ?
O31S Cl8S O29S 93(4) . . ?
O31S Cl8S O32S 115(4) . . ?
O29S Cl8S O32S 120(5) . . ?
O31S Cl8S O30S 125(4) . . ?
O29S Cl8S O30S 106(4) . . ?
O32S Cl8S O30S 100(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.171
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.192
_database_code_depnum_ccdc_archive 'CCDC 956322'
#######################################################################
#
#                 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_complex7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H51 Cl3 Cu3 N20 O14'
_chemical_formula_weight         1332.98

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                   15.662(3)
_cell_length_b                   22.852(4)
_cell_length_c                   15.481(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.791(4)
_cell_angle_gamma                90.00
_cell_volume                     5275.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    223
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      16.26

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2724
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32048
_diffrn_reflns_av_R_equivalents  0.2369
_diffrn_reflns_av_sigmaI/netI    0.3266
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         26.84
_reflns_number_total             11099
_reflns_number_gt                3900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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. The perclorate anions in this 
 structure partially not ordered. Therefore atoms O off the perchlorate anions 
 refinement as isotropic and some restraints used in refinement of 
 the structure - restr_distances CL-O, and restr_angles O-Cl-O. The restraints 
 for atoms of hydrate molecules applied during the final refinement of structure - 
 restr_distances O-H, and restr_angles H-O-H (near tetrahedral value).
;

_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)+(0.0372P)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         11099
_refine_ls_number_parameters     721
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004

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 0.54096(9) 0.62693(6) -0.28147(9) 0.0208(4) Uani 1 1 d . . .
Cu2 Cu 0.64162(9) 0.60420(6) -0.03108(9) 0.0212(4) Uani 1 1 d . . .
Cu3 Cu 1.04335(9) 0.62809(6) 0.22431(9) 0.0251(4) Uani 1 1 d . . .
N1 N 0.6422(6) 0.6936(4) -0.2633(6) 0.025(2) Uani 1 1 d . . .
N2 N 0.4690(6) 0.6893(4) -0.3584(6) 0.026(2) Uani 1 1 d . . .
N3 N 0.4658(8) 0.7837(5) -0.4073(8) 0.047(3) Uani 1 1 d . . .
N4 N 0.3846(7) 0.7578(5) -0.4409(6) 0.038(3) Uani 1 1 d . . .
H4B H 0.3373 0.7752 -0.4777 0.046 Uiso 1 1 calc R . .
N5 N 0.3712(5) 0.6122(4) -0.1149(6) 0.019(2) Uani 1 1 d . . .
N6 N 0.4690(6) 0.6216(4) -0.1940(6) 0.023(2) Uani 1 1 d . . .
N7 N 0.5159(5) 0.6045(4) -0.1068(6) 0.017(2) Uani 1 1 d . . .
N8 N 0.5756(6) 0.5739(4) 0.0621(6) 0.023(2) Uani 1 1 d . . .
N9 N 0.5647(5) 0.5797(4) -0.3886(6) 0.019(2) Uani 1 1 d . . .
N10 N 0.7354(5) 0.5032(4) -0.2123(6) 0.020(2) Uani 1 1 d . . .
N11 N 0.6307(5) 0.5694(4) -0.2156(6) 0.017(2) Uani 1 1 d . . .
N12 N 0.6792(5) 0.5605(4) -0.1251(6) 0.016(2) Uani 1 1 d . . .
N13 N 0.7623(6) 0.6175(4) 0.0541(6) 0.021(2) Uani 1 1 d . . .
N14 N 0.9029(5) 0.6268(4) 0.1415(6) 0.024(2) Uani 1 1 d . . .
N15 N 0.8727(6) 0.6819(4) 0.1134(6) 0.024(2) Uani 1 1 d . . .
N16 N 0.6454(6) 0.6983(4) -0.0316(6) 0.016(2) Uani 1 1 d . . .
N17 N 1.0918(6) 0.5446(4) 0.2348(6) 0.026(2) Uani 1 1 d . . .
H17B H 1.0598 0.5229 0.1855 0.031 Uiso 1 1 calc R . .
H17C H 1.1510 0.5448 0.2365 0.031 Uiso 1 1 calc R . .
N18 N 1.0296(7) 0.6130(4) 0.3471(6) 0.035(3) Uani 1 1 d . . .
H18B H 0.9726 0.5974 0.3371 0.042 Uiso 1 1 calc R . .
N19 N 1.0454(7) 0.7127(4) 0.2627(7) 0.041(3) Uani 1 1 d . . .
H19B H 0.9877 0.7280 0.2438 0.049 Uiso 1 1 calc R . .
N20 N 1.0958(6) 0.6598(4) 0.1298(7) 0.037(3) Uani 1 1 d . . .
H20B H 1.1554 0.6498 0.1444 0.045 Uiso 1 1 calc R . .
H20C H 1.0662 0.6441 0.0740 0.045 Uiso 1 1 calc R . .
C1 C 0.7280(8) 0.6924(5) -0.2126(8) 0.032(3) Uani 1 1 d . . .
H1A H 0.7521 0.6571 -0.1825 0.038 Uiso 1 1 calc R . .
C2 C 0.7835(9) 0.7415(6) -0.2022(9) 0.045(4) Uani 1 1 d . . .
H2A H 0.8443 0.7392 -0.1654 0.054 Uiso 1 1 calc R . .
C3 C 0.7515(10) 0.7917(6) -0.2440(9) 0.049(4) Uani 1 1 d . . .
H3A H 0.7890 0.8251 -0.2369 0.059 Uiso 1 1 calc R . .
C4 C 0.6616(9) 0.7943(5) -0.2984(8) 0.036(3) Uani 1 1 d . . .
H4A H 0.6371 0.8291 -0.3297 0.043 Uiso 1 1 calc R . .
C5 C 0.6093(8) 0.7441(5) -0.3052(7) 0.025(3) Uani 1 1 d . . .
C6 C 0.5153(8) 0.7413(5) -0.3572(8) 0.026(3) Uani 1 1 d . . .
C7 C 0.3845(8) 0.7023(6) -0.4119(8) 0.032(3) Uani 1 1 d . . .
C8 C 0.3049(7) 0.6623(6) -0.4388(8) 0.037(4) Uani 1 1 d . . .
H8A H 0.3023 0.6426 -0.4965 0.044 Uiso 1 1 calc R . .
H8B H 0.2495 0.6857 -0.4491 0.044 Uiso 1 1 calc R . .
C9 C 0.3093(8) 0.6170(5) -0.3675(7) 0.035(3) Uani 1 1 d . . .
H9A H 0.3642 0.5933 -0.3581 0.042 Uiso 1 1 calc R . .
H9B H 0.2570 0.5905 -0.3889 0.042 Uiso 1 1 calc R . .
C10 C 0.3097(7) 0.6441(5) -0.2775(7) 0.025(3) Uani 1 1 d U . .
H10A H 0.3135 0.6871 -0.2825 0.031 Uiso 1 1 calc R . .
H10B H 0.2518 0.6350 -0.2671 0.031 Uiso 1 1 calc R . .
C11 C 0.3843(7) 0.6242(5) -0.1958(7) 0.019(3) Uani 1 1 d . . .
C12 C 0.4534(7) 0.6005(5) -0.0620(7) 0.019(3) Uani 1 1 d . . .
C13 C 0.4856(7) 0.5816(5) 0.0313(8) 0.024(3) Uani 1 1 d . . .
C14 C 0.4323(8) 0.5741(5) 0.0853(8) 0.029(3) Uani 1 1 d . . .
H14A H 0.3699 0.5821 0.0629 0.035 Uiso 1 1 calc R . .
C15 C 0.4706(9) 0.5543(5) 0.1740(9) 0.038(3) Uani 1 1 d . . .
H15A H 0.4344 0.5483 0.2126 0.046 Uiso 1 1 calc R . .
C16 C 0.5606(9) 0.5437(5) 0.2047(8) 0.033(3) Uani 1 1 d . . .
H16A H 0.5880 0.5292 0.2642 0.040 Uiso 1 1 calc R . .
C17 C 0.6108(7) 0.5546(5) 0.1468(7) 0.023(3) Uani 1 1 d . . .
H17A H 0.6737 0.5480 0.1686 0.028 Uiso 1 1 calc R . .
C18 C 0.5289(7) 0.5869(5) -0.4782(8) 0.026(3) Uani 1 1 d . . .
H18A H 0.4824 0.6149 -0.4996 0.031 Uiso 1 1 calc R . .
C19 C 0.5567(8) 0.5552(5) -0.5413(8) 0.030(3) Uani 1 1 d . . .
H19A H 0.5302 0.5620 -0.6044 0.036 Uiso 1 1 calc R . .
C20 C 0.6219(7) 0.5144(5) -0.5121(8) 0.024(3) Uani 1 1 d . . .
H20A H 0.6411 0.4918 -0.5542 0.029 Uiso 1 1 calc R . .
C21 C 0.6594(7) 0.5065(5) -0.4212(7) 0.022(3) Uani 1 1 d . . .
H21A H 0.7059 0.4785 -0.3992 0.027 Uiso 1 1 calc R . .
C22 C 0.6300(7) 0.5390(4) -0.3614(7) 0.015(2) Uani 1 1 d U . .
C23 C 0.6664(7) 0.5357(5) -0.2635(7) 0.017(3) Uani 1 1 d . . .
C24 C 0.7399(7) 0.5199(5) -0.1284(8) 0.021(3) Uani 1 1 d . . .
C25 C 0.8102(7) 0.4978(5) -0.0460(7) 0.028(3) Uani 1 1 d . . .
H25A H 0.8617 0.5251 -0.0321 0.034 Uiso 1 1 calc R . .
H25B H 0.8315 0.4595 -0.0612 0.034 Uiso 1 1 calc R . .
C26 C 0.7827(7) 0.4900(5) 0.0406(7) 0.025(3) Uani 1 1 d . . .
H26A H 0.7198 0.5030 0.0284 0.030 Uiso 1 1 calc R . .
H26B H 0.7854 0.4479 0.0564 0.030 Uiso 1 1 calc R . .
C27 C 0.8415(7) 0.5238(5) 0.1209(8) 0.028(3) Uani 1 1 d . . .
H27A H 0.8224 0.5151 0.1750 0.034 Uiso 1 1 calc R . .
H27B H 0.9043 0.5105 0.1338 0.034 Uiso 1 1 calc R . .
C28 C 0.8374(7) 0.5891(5) 0.1051(7) 0.019(3) Uani 1 1 d . . .
C29 C 0.7883(7) 0.6737(5) 0.0620(8) 0.024(3) Uani 1 1 d . . .
C30 C 0.7272(7) 0.7196(5) 0.0144(7) 0.023(3) Uani 1 1 d . . .
C31 C 0.7488(8) 0.7794(5) 0.0172(8) 0.030(3) Uani 1 1 d . . .
H31A H 0.8064 0.7931 0.0517 0.036 Uiso 1 1 calc R . .
C32 C 0.6833(9) 0.8177(5) -0.0321(9) 0.044(4) Uani 1 1 d . . .
H32A H 0.6960 0.8582 -0.0338 0.053 Uiso 1 1 calc R . .
C33 C 0.5983(8) 0.7961(6) -0.0793(9) 0.039(4) Uani 1 1 d . . .
H33A H 0.5519 0.8214 -0.1126 0.047 Uiso 1 1 calc R . .
C34 C 0.5847(7) 0.7379(5) -0.0758(7) 0.024(3) Uani 1 1 d . . .
H34A H 0.5265 0.7237 -0.1076 0.029 Uiso 1 1 calc R . .
C37 C 1.0831(7) 0.5191(5) 0.3179(8) 0.032(3) Uani 1 1 d . . .
H37A H 1.1296 0.4887 0.3407 0.038 Uiso 1 1 calc R . .
H37B H 1.0235 0.5004 0.3056 0.038 Uiso 1 1 calc R . .
C38 C 1.0936(8) 0.5658(6) 0.3872(8) 0.039(4) Uani 1 1 d . . .
H38A H 1.0813 0.5499 0.4417 0.047 Uiso 1 1 calc R . .
H38B H 1.1557 0.5811 0.4055 0.047 Uiso 1 1 calc R . .
C39 C 1.0332(10) 0.6661(5) 0.3990(10) 0.060(4) Uani 1 1 d D . .
H39A H 0.9717 0.6788 0.3950 0.072 Uiso 1 1 calc R . .
H39B H 1.0665 0.6588 0.4635 0.072 Uiso 1 1 calc R . .
C40 C 1.0807(9) 0.7146(5) 0.3609(9) 0.054(4) Uani 1 1 d D . .
H40A H 1.1462 0.7078 0.3806 0.065 Uiso 1 1 calc R . .
H40B H 1.0690 0.7534 0.3835 0.065 Uiso 1 1 calc R . .
C41 C 1.1055(8) 0.7470(6) 0.2211(10) 0.049(4) Uani 1 1 d . . .
H41A H 1.0915 0.7893 0.2198 0.059 Uiso 1 1 calc R . .
H41B H 1.1693 0.7412 0.2560 0.059 Uiso 1 1 calc R . .
C42 C 1.0862(8) 0.7235(6) 0.1268(10) 0.047(4) Uani 1 1 d . . .
H42A H 1.0245 0.7342 0.0903 0.056 Uiso 1 1 calc R . .
H42B H 1.1284 0.7408 0.0976 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.8271(2) 0.54040(18) 0.3864(3) 0.0549(11) Uani 1 1 d D . .
O1S O 0.7563(8) 0.5108(8) 0.3275(9) 0.186(9) Uani 1 1 d D . .
O2S O 0.9055(6) 0.5089(4) 0.4005(8) 0.082(4) Uani 1 1 d D . .
O3S O 0.8376(8) 0.5932(5) 0.3481(12) 0.174(8) Uani 1 1 d D . .
O4S O 0.8075(8) 0.5447(6) 0.4692(8) 0.118(5) Uani 1 1 d D . .
Cl2 Cl 0.0149(2) 0.37901(17) 0.1215(3) 0.0516(10) Uani 1 1 d D . .
O5S O 0.0358(13) 0.3470(9) 0.2004(11) 0.237(9) Uani 1 1 d DU . .
O6S O -0.0749(7) 0.3678(6) 0.0749(9) 0.125(5) Uani 1 1 d DU . .
O7S O 0.0614(8) 0.3499(6) 0.0692(8) 0.113(5) Uani 1 1 d DU . .
O8S O 0.0284(11) 0.4377(6) 0.1326(12) 0.186(7) Uani 1 1 d DU . .
Cl3 Cl 0.3312(2) 0.66267(15) 0.2976(2) 0.0348(8) Uani 1 1 d D . .
O9S O 0.3555(7) 0.7157(4) 0.3428(9) 0.096(4) Uani 1 1 d D . .
O10S O 0.3017(6) 0.6698(5) 0.2032(6) 0.078(3) Uani 1 1 d DU . .
O11S O 0.4056(5) 0.6242(4) 0.3206(6) 0.049(3) Uani 1 1 d D . .
O12S O 0.2586(5) 0.6380(4) 0.3245(6) 0.044(2) Uani 1 1 d D . .
O1W O 0.7512(5) 0.1762(4) 0.5502(6) 0.044(3) Uani 1 1 d . . .
O2W O 0.9258(13) 0.3825(9) 0.3835(14) 0.218(9) Uani 1 1 d U . .
H1W1 H 0.7163 0.1577 0.5687 0.180 Uiso 1 1 d . . .
H2W1 H 0.8006 0.1634 0.5578 0.180 Uiso 1 1 d . . .
H1W2 H 0.9754 0.3788 0.3937 0.220 Uiso 1 1 d . . .
H2W2 H 0.9180 0.4186 0.3875 0.220 Uiso 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 N11 1.966(8) . ?
Cu1 N2 1.975(9) . ?
Cu1 N6 2.012(9) . ?
Cu1 N9 2.106(9) . ?
Cu1 N1 2.154(9) . ?
Cu2 N7 1.960(8) . ?
Cu2 N13 1.970(8) . ?
Cu2 N12 1.997(9) . ?
Cu2 N8 2.131(9) . ?
Cu2 N16 2.151(8) . ?
Cu3 N18 2.007(10) . ?
Cu3 N20 2.018(9) . ?
Cu3 N19 2.020(10) . ?
Cu3 N17 2.042(9) . ?
Cu3 N14 2.181(8) . ?
N1 C1 1.334(13) . ?
N1 C5 1.346(13) . ?
N2 C7 1.362(13) . ?
N2 C6 1.391(14) . ?
N3 C6 1.332(14) . ?
N3 N4 1.354(13) . ?
N4 C7 1.344(15) . ?
N4 H4B 0.8800 . ?
N5 C12 1.326(12) . ?
N5 C11 1.357(12) . ?
N6 C11 1.320(12) . ?
N6 N7 1.381(11) . ?
N7 C12 1.364(13) . ?
N8 C17 1.333(13) . ?
N8 C13 1.355(13) . ?
N9 C18 1.338(13) . ?
N9 C22 1.350(12) . ?
N10 C24 1.335(13) . ?
N10 C23 1.350(12) . ?
N11 C23 1.308(12) . ?
N11 N12 1.390(11) . ?
N12 C24 1.339(13) . ?
N13 C29 1.341(13) . ?
N13 C28 1.364(12) . ?
N14 C28 1.325(12) . ?
N14 N15 1.369(12) . ?
N15 C29 1.331(13) . ?
N16 C34 1.340(12) . ?
N16 C30 1.352(12) . ?
N17 C37 1.455(13) . ?
N17 H17B 0.9200 . ?
N17 H17C 0.9200 . ?
N18 C38 1.474(14) . ?
N18 C39 1.448(15) . ?
N18 H18B 0.9300 . ?
N19 C40 1.450(14) . ?
N19 C41 1.512(16) . ?
N19 H19B 0.9300 . ?
N20 C42 1.462(15) . ?
N20 H20B 0.9200 . ?
N20 H20C 0.9200 . ?
C1 C2 1.399(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.337(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.448(15) . ?
C7 C8 1.499(16) . ?
C8 C9 1.500(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.441(14) . ?
C13 C14 1.360(14) . ?
C14 C15 1.395(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.365(15) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(15) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(15) . ?
C18 H18A 0.9500 . ?
C19 C20 1.355(14) . ?
C19 H19A 0.9500 . ?
C20 C21 1.361(14) . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.448(14) . ?
C24 C25 1.496(14) . ?
C25 C26 1.538(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.511(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.459(15) . ?
C30 C31 1.404(15) . ?
C31 C32 1.387(15) . ?
C31 H31A 0.9500 . ?
C32 C33 1.397(15) . ?
C32 H32A 0.9500 . ?
C33 C34 1.350(15) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C37 C38 1.487(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.548(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.497(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl1 O1S 1.378(11) . ?
Cl1 O3S 1.377(10) . ?
Cl1 O2S 1.382(8) . ?
Cl1 O4S 1.410(10) . ?
Cl2 O5S 1.375(14) . ?
Cl2 O8S 1.359(13) . ?
Cl2 O6S 1.394(11) . ?
Cl2 O7S 1.411(10) . ?
Cl3 O9S 1.394(9) . ?
Cl3 O10S 1.400(9) . ?
Cl3 O11S 1.416(7) . ?
Cl3 O12S 1.439(7) . ?
O1W H1W1 0.8097 . ?
O1W H2W1 0.8005 . ?
O2W H1W2 0.7484 . ?
O2W H2W2 0.8392 . ?

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
N11 Cu1 N2 168.8(4) . . ?
N11 Cu1 N6 94.0(3) . . ?
N2 Cu1 N6 96.7(4) . . ?
N11 Cu1 N9 78.2(3) . . ?
N2 Cu1 N9 95.8(3) . . ?
N6 Cu1 N9 140.3(3) . . ?
N11 Cu1 N1 91.4(4) . . ?
N2 Cu1 N1 80.2(4) . . ?
N6 Cu1 N1 119.7(4) . . ?
N9 Cu1 N1 99.5(3) . . ?
N7 Cu2 N13 169.4(4) . . ?
N7 Cu2 N12 91.8(3) . . ?
N13 Cu2 N12 97.4(4) . . ?
N7 Cu2 N8 78.4(4) . . ?
N13 Cu2 N8 99.3(3) . . ?
N12 Cu2 N8 130.1(3) . . ?
N7 Cu2 N16 91.0(3) . . ?
N13 Cu2 N16 80.0(3) . . ?
N12 Cu2 N16 118.9(3) . . ?
N8 Cu2 N16 110.3(3) . . ?
N18 Cu3 N20 158.9(4) . . ?
N18 Cu3 N19 83.3(4) . . ?
N20 Cu3 N19 84.0(4) . . ?
N18 Cu3 N17 84.7(4) . . ?
N20 Cu3 N17 99.8(4) . . ?
N19 Cu3 N17 154.0(4) . . ?
N18 Cu3 N14 100.0(4) . . ?
N20 Cu3 N14 98.0(4) . . ?
N19 Cu3 N14 96.3(4) . . ?
N17 Cu3 N14 108.5(4) . . ?
C1 N1 C5 117.9(10) . . ?
C1 N1 Cu1 129.2(8) . . ?
C5 N1 Cu1 112.7(7) . . ?
C7 N2 C6 103.1(10) . . ?
C7 N2 Cu1 142.6(9) . . ?
C6 N2 Cu1 114.2(7) . . ?
C6 N3 N4 102.5(10) . . ?
C7 N4 N3 112.4(10) . . ?
C7 N4 H4B 123.8 . . ?
N3 N4 H4B 123.8 . . ?
C12 N5 C11 102.7(8) . . ?
C11 N6 N7 105.3(8) . . ?
C11 N6 Cu1 138.4(7) . . ?
N7 N6 Cu1 115.8(6) . . ?
C12 N7 N6 105.5(8) . . ?
C12 N7 Cu2 116.2(7) . . ?
N6 N7 Cu2 136.2(7) . . ?
C17 N8 C13 117.6(10) . . ?
C17 N8 Cu2 129.3(8) . . ?
C13 N8 Cu2 112.8(7) . . ?
C18 N9 C22 116.5(9) . . ?
C18 N9 Cu1 129.4(7) . . ?
C22 N9 Cu1 113.9(7) . . ?
C24 N10 C23 102.1(9) . . ?
C23 N11 N12 106.7(8) . . ?
C23 N11 Cu1 117.5(7) . . ?
N12 N11 Cu1 134.8(7) . . ?
C24 N12 N11 103.9(8) . . ?
C24 N12 Cu2 138.1(7) . . ?
N11 N12 Cu2 118.0(6) . . ?
C29 N13 C28 102.6(8) . . ?
C29 N13 Cu2 114.3(7) . . ?
C28 N13 Cu2 142.7(7) . . ?
C28 N14 N15 108.3(8) . . ?
C28 N14 Cu3 140.3(8) . . ?
N15 N14 Cu3 111.3(7) . . ?
C29 N15 N14 104.2(9) . . ?
C34 N16 C30 115.9(9) . . ?
C34 N16 Cu2 131.4(7) . . ?
C30 N16 Cu2 112.4(7) . . ?
C37 N17 Cu3 108.2(7) . . ?
C37 N17 H17B 110.1 . . ?
Cu3 N17 H17B 110.1 . . ?
C37 N17 H17C 110.1 . . ?
Cu3 N17 H17C 110.1 . . ?
H17B N17 H17C 108.4 . . ?
C38 N18 C39 118.3(11) . . ?
C38 N18 Cu3 105.6(7) . . ?
C39 N18 Cu3 112.6(8) . . ?
C38 N18 H18B 106.6 . . ?
C39 N18 H18B 106.6 . . ?
Cu3 N18 H18B 106.6 . . ?
C40 N19 C41 110.1(9) . . ?
C40 N19 Cu3 107.7(8) . . ?
C41 N19 Cu3 109.1(8) . . ?
C40 N19 H19B 110.0 . . ?
C41 N19 H19B 110.0 . . ?
Cu3 N19 H19B 110.0 . . ?
C42 N20 Cu3 108.7(8) . . ?
C42 N20 H20B 110.0 . . ?
Cu3 N20 H20B 110.0 . . ?
C42 N20 H20C 109.9 . . ?
Cu3 N20 H20C 109.9 . . ?
H20B N20 H20C 108.3 . . ?
N1 C1 C2 122.1(12) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 120.3(13) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.1(13) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 117.9(12) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
N1 C5 C4 122.7(11) . . ?
N1 C5 C6 113.9(10) . . ?
C4 C5 C6 123.4(11) . . ?
N3 C6 N2 114.0(11) . . ?
N3 C6 C5 127.2(12) . . ?
N2 C6 C5 118.8(10) . . ?
N4 C7 N2 108.0(11) . . ?
N4 C7 C8 124.6(10) . . ?
N2 C7 C8 127.3(12) . . ?
C7 C8 C9 111.7(9) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 112.3(11) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 115.6(9) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
N6 C11 N5 113.9(9) . . ?
N6 C11 C10 123.3(10) . . ?
N5 C11 C10 122.6(9) . . ?
N5 C12 N7 112.5(9) . . ?
N5 C12 C13 131.0(10) . . ?
N7 C12 C13 116.4(9) . . ?
N8 C13 C14 122.3(11) . . ?
N8 C13 C12 113.5(10) . . ?
C14 C13 C12 124.1(11) . . ?
C13 C14 C15 119.1(11) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.5 . . ?
C16 C15 C14 119.2(12) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 118.3(12) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
N8 C17 C16 123.4(11) . . ?
N8 C17 H17A 118.3 . . ?
C16 C17 H17A 118.3 . . ?
N9 C18 C19 122.9(11) . . ?
N9 C18 H18A 118.5 . . ?
C19 C18 H18A 118.6 . . ?
C20 C19 C18 119.3(11) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 118.7(11) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.6 . . ?
C22 C21 C20 119.8(10) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N9 C22 C21 122.7(10) . . ?
N9 C22 C23 112.5(9) . . ?
C21 C22 C23 124.8(10) . . ?
N11 C23 N10 113.3(10) . . ?
N11 C23 C22 117.5(9) . . ?
N10 C23 C22 129.2(10) . . ?
N10 C24 N12 114.0(9) . . ?
N10 C24 C25 122.6(10) . . ?
N12 C24 C25 123.3(10) . . ?
C24 C25 C26 117.0(9) . . ?
C24 C25 H25A 108.0 . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 113.3(10) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 112.7(9) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N14 C28 N13 110.9(9) . . ?
N14 C28 C27 125.6(10) . . ?
N13 C28 C27 123.4(9) . . ?
N15 C29 N13 114.0(10) . . ?
N15 C29 C30 125.4(11) . . ?
N13 C29 C30 120.5(10) . . ?
N16 C30 C31 123.2(10) . . ?
N16 C30 C29 112.1(10) . . ?
C31 C30 C29 124.7(10) . . ?
C32 C31 C30 117.8(11) . . ?
C32 C31 H31A 121.1 . . ?
C30 C31 H31A 121.1 . . ?
C31 C32 C33 119.4(12) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 117.7(11) . . ?
C34 C33 H33A 121.2 . . ?
C32 C33 H33A 121.2 . . ?
N16 C34 C33 126.1(11) . . ?
N16 C34 H34A 116.9 . . ?
C33 C34 H34A 117.0 . . ?
N17 C37 C38 109.3(10) . . ?
N17 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N17 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
N18 C38 C37 108.1(9) . . ?
N18 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
N18 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 N18 109.3(10) . . ?
C40 C39 H39A 109.8 . . ?
N18 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
N18 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 N19 107.7(11) . . ?
C39 C40 H40A 110.2 . . ?
N19 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
N19 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 N19 105.3(10) . . ?
C42 C41 H41A 110.7 . . ?
N19 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
N19 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
N20 C42 C41 109.7(11) . . ?
N20 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N20 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O1S Cl1 O3S 108.9(9) . . ?
O1S Cl1 O2S 110.2(9) . . ?
O3S Cl1 O2S 107.9(7) . . ?
O1S Cl1 O4S 106.3(8) . . ?
O3S Cl1 O4S 114.7(10) . . ?
O2S Cl1 O4S 108.8(7) . . ?
O5S Cl2 O8S 115.3(11) . . ?
O5S Cl2 O6S 107.0(10) . . ?
O8S Cl2 O6S 109.9(9) . . ?
O5S Cl2 O7S 103.5(10) . . ?
O8S Cl2 O7S 116.7(9) . . ?
O6S Cl2 O7S 103.4(8) . . ?
O9S Cl3 O10S 112.0(7) . . ?
O9S Cl3 O11S 109.6(6) . . ?
O10S Cl3 O11S 108.6(6) . . ?
O9S Cl3 O12S 108.3(6) . . ?
O10S Cl3 O12S 108.1(6) . . ?
O11S Cl3 O12S 110.2(5) . . ?
H1W1 O1W H2W1 118.8 . . ?
H1W2 O2W H2W2 105.1 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.84
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 956323'
#######################################################################
#
#                 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_complex6a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 Cl2 Cu2 N16 O10'
_chemical_formula_weight         1024.75

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   C2/c

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

_cell_length_a                   22.2091(17)
_cell_length_b                   20.9808(17)
_cell_length_c                   19.0829(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2400(10)
_cell_angle_gamma                90.00
_cell_volume                     8618.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4469
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.06

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29260
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         27.59
_reflns_number_total             9909
_reflns_number_gt                5504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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. The perclorate anions in this 
 structure partially not ordered. Therefore atoms O off the perchlorate anions 
 refinement as isotropic and some restraints used in refinement of 
 the structure - restr_distances CL-O, and restr_angles O-Cl-O.  Also isotropic 
 refinement used for the atoms O of the hydrate molecules.The restraints for atoms 
 hydrate molecules applied during the final refinement of structure - 
 restr_distances O-H, and restr_angles H-O-H (near tetrahedral value).  
;

_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)+(0.0910P)²+15.0000P] 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         9909
_refine_ls_number_parameters     588
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.025
_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 0.38579(4) 0.30676(4) 0.54455(5) 0.0524(3) Uani 1 1 d . . .
Cu2 Cu 0.39229(3) 0.20022(4) 0.38463(4) 0.0420(2) Uani 1 1 d . . .
N1 N 0.4786(2) 0.3396(3) 0.5410(3) 0.0483(13) Uani 1 1 d . . .
N2 N 0.3790(3) 0.3989(3) 0.5659(4) 0.0599(16) Uani 1 1 d . . .
N3 N 0.4272(3) 0.4933(3) 0.5871(5) 0.084(2) Uani 1 1 d . . .
N4 N 0.3671(3) 0.4960(4) 0.5942(5) 0.084(3) Uani 1 1 d . . .
H4B H 0.348(5) 0.527(5) 0.605(6) 0.100 Uiso 1 1 d . . .
N5 N 0.2454(3) 0.3186(3) 0.3521(4) 0.0703(19) Uani 1 1 d . . .
N6 N 0.3225(3) 0.3043(3) 0.4499(3) 0.0509(14) Uani 1 1 d . . .
N7 N 0.3313(2) 0.2635(2) 0.3968(3) 0.0456(13) Uani 1 1 d . . .
N8 N 0.3268(2) 0.1921(3) 0.2839(3) 0.0487(13) Uani 1 1 d . . .
N9 N 0.3992(3) 0.2820(3) 0.6544(3) 0.0622(17) Uani 1 1 d . . .
N10 N 0.4256(3) 0.1220(3) 0.5957(3) 0.0535(15) Uani 1 1 d . . .
N11 N 0.4042(2) 0.2160(3) 0.5407(3) 0.0443(12) Uani 1 1 d . . .
N12 N 0.4091(2) 0.1723(2) 0.4890(3) 0.0408(12) Uani 1 1 d . . .
N13 N 0.4562(2) 0.1444(3) 0.3593(3) 0.0464(13) Uani 1 1 d . . .
N14 N 0.5228(3) 0.0797(4) 0.3356(4) 0.070(2) Uani 1 1 d . . .
H14B H 0.544(4) 0.049(4) 0.340(5) 0.083 Uiso 1 1 d . . .
N15 N 0.4550(3) 0.2717(3) 0.3582(3) 0.0493(13) Uani 1 1 d . . .
N16 N 0.5475(3) 0.1384(4) 0.3307(4) 0.0677(18) Uani 1 1 d . . .
C1 C 0.5264(3) 0.3071(4) 0.5275(4) 0.0528(17) Uani 1 1 d . . .
H1A H 0.5210 0.2641 0.5160 0.063 Uiso 1 1 calc R . .
C2 C 0.5830(3) 0.3344(5) 0.5298(4) 0.063(2) Uani 1 1 d . . .
H2A H 0.6152 0.3105 0.5199 0.075 Uiso 1 1 calc R . .
C3 C 0.5907(4) 0.3976(5) 0.5470(5) 0.074(2) Uani 1 1 d . . .
H3A H 0.6286 0.4172 0.5492 0.089 Uiso 1 1 calc R . .
C4 C 0.5430(4) 0.4318(4) 0.5607(5) 0.070(2) Uani 1 1 d . . .
H4A H 0.5479 0.4749 0.5725 0.084 Uiso 1 1 calc R . .
C5 C 0.4869(3) 0.4016(4) 0.5570(4) 0.0562(18) Uani 1 1 d . . .
C6 C 0.4318(3) 0.4332(3) 0.5695(4) 0.0582(19) Uani 1 1 d . . .
C7 C 0.3400(4) 0.4417(4) 0.5821(5) 0.075(2) Uani 1 1 d . . .
C8 C 0.2743(4) 0.4287(5) 0.5865(6) 0.092(3) Uani 1 1 d . . .
H8A H 0.2492 0.4664 0.5718 0.110 Uiso 1 1 calc R . .
H8B H 0.2739 0.4190 0.6361 0.110 Uiso 1 1 calc R . .
C9 C 0.2465(4) 0.3730(5) 0.5381(7) 0.091(3) Uani 1 1 d . . .
H9A H 0.2048 0.3647 0.5432 0.110 Uiso 1 1 calc R . .
H9B H 0.2713 0.3351 0.5533 0.110 Uiso 1 1 calc R . .
C10 C 0.2441(4) 0.3869(5) 0.4589(7) 0.094(4) Uani 1 1 d . . .
H10A H 0.2011 0.3939 0.4334 0.113 Uiso 1 1 calc R . .
H10B H 0.2665 0.4262 0.4565 0.113 Uiso 1 1 calc R . .
C11 C 0.2705(3) 0.3359(4) 0.4196(5) 0.065(2) Uani 1 1 d . . .
C12 C 0.2845(3) 0.2746(4) 0.3398(4) 0.0544(18) Uani 1 1 d . . .
C13 C 0.2834(3) 0.2387(3) 0.2745(4) 0.0529(17) Uani 1 1 d . . .
C14 C 0.2450(4) 0.2517(5) 0.2067(5) 0.081(3) Uani 1 1 d . . .
H14A H 0.2163 0.2847 0.2007 0.097 Uiso 1 1 calc R . .
C15 C 0.2501(4) 0.2150(6) 0.1483(5) 0.089(3) Uani 1 1 d . . .
H15A H 0.2253 0.2233 0.1023 0.106 Uiso 1 1 calc R . .
C16 C 0.2920(4) 0.1666(5) 0.1592(5) 0.081(3) Uani 1 1 d . . .
H16A H 0.2953 0.1405 0.1209 0.097 Uiso 1 1 calc R . .
C17 C 0.3295(3) 0.1562(4) 0.2271(4) 0.0593(19) Uani 1 1 d . . .
H17A H 0.3579 0.1228 0.2337 0.071 Uiso 1 1 calc R . .
C18 C 0.3977(5) 0.3197(5) 0.7112(5) 0.084(3) Uani 1 1 d . . .
H18A H 0.3903 0.3631 0.7030 0.101 Uiso 1 1 calc R . .
C19 C 0.4064(6) 0.2976(6) 0.7789(6) 0.099(4) Uani 1 1 d . . .
H19A H 0.4049 0.3255 0.8163 0.118 Uiso 1 1 calc R . .
C20 C 0.4175(5) 0.2345(6) 0.7929(5) 0.091(3) Uani 1 1 d . . .
H20A H 0.4227 0.2188 0.8396 0.109 Uiso 1 1 calc R . .
C21 C 0.4210(4) 0.1937(5) 0.7361(4) 0.076(2) Uani 1 1 d . . .
H21A H 0.4291 0.1505 0.7436 0.091 Uiso 1 1 calc R . .
C22 C 0.4117(3) 0.2208(4) 0.6680(4) 0.0564(19) Uani 1 1 d . . .
C23 C 0.4145(3) 0.1849(4) 0.6024(4) 0.0500(16) Uani 1 1 d . . .
C24 C 0.4218(3) 0.1164(3) 0.5237(3) 0.0449(15) Uani 1 1 d . . .
C25 C 0.4323(3) 0.0553(3) 0.4908(4) 0.0537(17) Uani 1 1 d . . .
H25A H 0.4265 0.0214 0.5230 0.064 Uiso 1 1 calc R . .
H25B H 0.4752 0.0539 0.4880 0.064 Uiso 1 1 calc R . .
C26 C 0.3910(3) 0.0411(3) 0.4155(4) 0.0538(17) Uani 1 1 d . . .
H26A H 0.3652 0.0044 0.4183 0.065 Uiso 1 1 calc R . .
H26B H 0.3639 0.0772 0.3993 0.065 Uiso 1 1 calc R . .
C27 C 0.4290(4) 0.0278(4) 0.3603(4) 0.062(2) Uani 1 1 d . . .
H27A H 0.4550 -0.0093 0.3754 0.075 Uiso 1 1 calc R . .
H27B H 0.4010 0.0184 0.3138 0.075 Uiso 1 1 calc R . .
C28 C 0.4689(3) 0.0834(4) 0.3525(4) 0.0550(18) Uani 1 1 d . . .
C29 C 0.5056(3) 0.1759(4) 0.3455(3) 0.0500(17) Uani 1 1 d . . .
C30 C 0.5068(3) 0.2456(4) 0.3470(3) 0.0519(18) Uani 1 1 d . . .
C31 C 0.5560(4) 0.2818(5) 0.3360(4) 0.068(2) Uani 1 1 d . . .
H31A H 0.5920 0.2625 0.3297 0.082 Uiso 1 1 calc R . .
C32 C 0.5501(5) 0.3465(5) 0.3349(5) 0.084(3) Uani 1 1 d . . .
H32A H 0.5820 0.3721 0.3272 0.101 Uiso 1 1 calc R . .
C33 C 0.4954(5) 0.3741(4) 0.3454(5) 0.075(3) Uani 1 1 d . . .
H33A H 0.4903 0.4182 0.3443 0.090 Uiso 1 1 calc R . .
C34 C 0.4501(4) 0.3349(4) 0.3572(4) 0.0571(18) Uani 1 1 d . . .
H34A H 0.4140 0.3531 0.3648 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.63371(11) 0.13853(11) 0.52936(13) 0.0779(6) Uani 1 1 d D . .
O1S O 0.5707(5) 0.1445(9) 0.5268(9) 0.140(7) Uiso 0.50 1 d PD . .
O2S O 0.6407(7) 0.0862(6) 0.4852(7) 0.107(5) Uiso 0.50 1 d PD . .
O3S O 0.6692(7) 0.1292(8) 0.5989(6) 0.117(7) Uiso 0.50 1 d PD . .
O4S O 0.6540(8) 0.1933(6) 0.4987(8) 0.120(7) Uiso 0.50 1 d PD . .
O1AS O 0.5772(7) 0.1066(10) 0.5047(11) 0.136(6) Uiso 0.50 1 d PD . .
O2AS O 0.6749(8) 0.0963(8) 0.5064(11) 0.128(6) Uiso 0.50 1 d PD . .
O3AS O 0.6484(14) 0.1422(13) 0.6052(7) 0.167(11) Uiso 0.50 1 d PD . .
O4AS O 0.6231(14) 0.1981(7) 0.4952(13) 0.164(10) Uiso 0.50 1 d PD . .
Cl2 Cl 0.3173(5) 0.5056(3) 0.7958(3) 0.330(6) Uani 1 1 d D . .
O5S O 0.3507(9) 0.5347(9) 0.8610(9) 0.121(6) Uiso 0.50 1 d PD . .
O6S O 0.301(2) 0.5564(14) 0.7454(14) 0.38(3) Uiso 0.50 1 d PD . .
O7S O 0.3660(14) 0.4709(19) 0.7716(16) 0.276(18) Uiso 0.50 1 d PD . .
O8S O 0.2722(17) 0.469(2) 0.801(2) 0.62(8) Uiso 0.50 1 d PD . .
O5AS O 0.3305(18) 0.5158(14) 0.8701(8) 0.33(3) Uiso 0.50 1 d PD . .
O6AS O 0.2527(9) 0.5215(16) 0.767(2) 0.36(2) Uiso 0.50 1 d PD . .
O7AS O 0.3516(18) 0.5441(13) 0.7627(18) 0.350 Uiso 0.50 1 d PD . .
O8AS O 0.3218(11) 0.4411(6) 0.7815(10) 0.147(7) Uiso 0.50 1 d PD . .
O1W O 0.3006(4) 0.5981(5) 0.6256(11) 0.183(6) Uani 1 1 d D . .
H1W1 H 0.273(6) 0.588(10) 0.587(6) 0.220 Uiso 1 1 d D . .
H2W1 H 0.280(7) 0.608(9) 0.656(8) 0.220 Uiso 1 1 d D . .
O2W O 0.0907(7) 0.5226(5) 0.8142(6) 0.186(6) Uani 1 1 d D . .
H1W2 H 0.127(4) 0.535(9) 0.815(10) 0.220 Uiso 1 1 d D . .
H2W2 H 0.082(9) 0.553(6) 0.840(8) 0.220 Uiso 1 1 d 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 N11 1.952(5) . ?
Cu1 N2 1.990(6) . ?
Cu1 N6 1.998(6) . ?
Cu1 N9 2.109(7) . ?
Cu1 N1 2.190(5) . ?
Cu2 N7 1.950(5) . ?
Cu2 N13 1.989(5) . ?
Cu2 N12 2.021(5) . ?
Cu2 N8 2.113(5) . ?
Cu2 N15 2.189(6) . ?
N1 C5 1.338(9) . ?
N1 C1 1.340(9) . ?
N2 C7 1.335(10) . ?
N2 C6 1.364(9) . ?
N3 C6 1.315(10) . ?
N3 N4 1.375(10) . ?
N4 C7 1.282(10) . ?
N4 H4B 0.83(10) . ?
N5 C11 1.324(10) . ?
N5 C12 1.329(9) . ?
N6 C11 1.333(9) . ?
N6 N7 1.377(8) . ?
N7 C12 1.328(8) . ?
N8 C17 1.334(9) . ?
N8 C13 1.353(9) . ?
N9 C22 1.325(10) . ?
N9 C18 1.349(10) . ?
N10 C23 1.354(9) . ?
N10 C24 1.360(8) . ?
N11 C23 1.318(9) . ?
N11 N12 1.371(7) . ?
N12 C24 1.341(8) . ?
N13 C28 1.324(9) . ?
N13 C29 1.362(9) . ?
N14 C28 1.317(9) . ?
N14 N16 1.360(10) . ?
N14 H14B 0.79(9) . ?
N15 C34 1.331(9) . ?
N15 C30 1.337(9) . ?
N16 C29 1.300(9) . ?
C1 C2 1.371(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.461(11) . ?
C7 C8 1.507(12) . ?
C8 C9 1.523(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.528(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.505(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.451(10) . ?
C13 C14 1.390(10) . ?
C14 C15 1.383(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(11) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.341(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.361(15) . ?
C19 H19A 0.9300 . ?
C20 C21 1.398(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.385(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.476(10) . ?
C24 C25 1.471(9) . ?
C25 C26 1.532(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.527(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.494(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.463(11) . ?
C30 C31 1.389(10) . ?
C31 C32 1.363(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.404(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.361(11) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
Cl1 O3S 1.381(10) . ?
Cl1 O1S 1.395(10) . ?
Cl1 O1AS 1.398(11) . ?
Cl1 O4AS 1.403(12) . ?
Cl1 O3AS 1.406(12) . ?
Cl1 O4S 1.412(10) . ?
Cl1 O2S 1.415(9) . ?
Cl1 O2AS 1.419(11) . ?
O1S O1AS 0.93(2) . ?
O2S O2AS 0.80(2) . ?
O2S O1AS 1.60(2) . ?
O3S O3AS 0.58(3) . ?
O4S O4AS 0.68(3) . ?
Cl2 O8S 1.287(19) . ?
Cl2 O7AS 1.368(12) . ?
Cl2 O8AS 1.388(11) . ?
Cl2 O5AS 1.393(12) . ?
Cl2 O6S 1.423(19) . ?
Cl2 O5S 1.421(14) . ?
Cl2 O6AS 1.443(12) . ?
Cl2 O7S 1.468(19) . ?
O5S O5AS 0.65(4) . ?
O6S O7AS 1.13(4) . ?
O6S O6AS 1.44(4) . ?
O7S O8AS 1.21(3) . ?
O7S O7AS 1.57(4) . ?
O8S O6AS 1.30(5) . ?
O8S O8AS 1.38(4) . ?
O1W H1W1 0.86(2) . ?
O1W H2W1 0.85(2) . ?
O2W H1W2 0.85(3) . ?
O2W H2W2 0.85(2) . ?

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
N11 Cu1 N2 169.3(3) . . ?
N11 Cu1 N6 92.7(2) . . ?
N2 Cu1 N6 97.9(2) . . ?
N11 Cu1 N9 79.5(2) . . ?
N2 Cu1 N9 92.1(3) . . ?
N6 Cu1 N9 142.0(2) . . ?
N11 Cu1 N1 95.6(2) . . ?
N2 Cu1 N1 79.6(2) . . ?
N6 Cu1 N1 116.0(2) . . ?
N9 Cu1 N1 101.8(2) . . ?
N7 Cu2 N13 170.9(2) . . ?
N7 Cu2 N12 92.6(2) . . ?
N13 Cu2 N12 95.7(2) . . ?
N7 Cu2 N8 79.6(2) . . ?
N13 Cu2 N8 96.0(2) . . ?
N12 Cu2 N8 142.4(2) . . ?
N7 Cu2 N15 93.5(2) . . ?
N13 Cu2 N15 79.4(2) . . ?
N12 Cu2 N15 116.9(2) . . ?
N8 Cu2 N15 100.4(2) . . ?
C5 N1 C1 117.9(6) . . ?
C5 N1 Cu1 112.2(5) . . ?
C1 N1 Cu1 129.9(5) . . ?
C7 N2 C6 103.5(6) . . ?
C7 N2 Cu1 141.9(5) . . ?
C6 N2 Cu1 114.6(5) . . ?
C6 N3 N4 101.8(6) . . ?
C7 N4 N3 111.7(7) . . ?
C7 N4 H4B 119(7) . . ?
N3 N4 H4B 129(7) . . ?
C11 N5 C12 102.9(6) . . ?
C11 N6 N7 104.8(6) . . ?
C11 N6 Cu1 136.1(5) . . ?
N7 N6 Cu1 119.0(4) . . ?
C12 N7 N6 105.6(5) . . ?
C12 N7 Cu2 116.6(5) . . ?
N6 N7 Cu2 137.7(4) . . ?
C17 N8 C13 118.2(6) . . ?
C17 N8 Cu2 128.8(5) . . ?
C13 N8 Cu2 111.8(4) . . ?
C22 N9 C18 117.2(8) . . ?
C22 N9 Cu1 113.9(5) . . ?
C18 N9 Cu1 128.9(7) . . ?
C23 N10 C24 102.2(5) . . ?
C23 N11 N12 106.5(5) . . ?
C23 N11 Cu1 116.2(5) . . ?
N12 N11 Cu1 137.3(4) . . ?
C24 N12 N11 105.9(5) . . ?
C24 N12 Cu2 134.9(4) . . ?
N11 N12 Cu2 119.1(4) . . ?
C28 N13 C29 104.4(6) . . ?
C28 N13 Cu2 140.8(5) . . ?
C29 N13 Cu2 114.7(5) . . ?
C28 N14 N16 111.7(7) . . ?
C28 N14 H14B 125(7) . . ?
N16 N14 H14B 121(7) . . ?
C34 N15 C30 118.5(6) . . ?
C34 N15 Cu2 129.2(5) . . ?
C30 N15 Cu2 112.2(5) . . ?
C29 N16 N14 102.2(6) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.1(8) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 121.9(7) . . ?
N1 C5 C6 113.8(6) . . ?
C4 C5 C6 124.2(7) . . ?
N3 C6 N2 113.4(7) . . ?
N3 C6 C5 126.7(7) . . ?
N2 C6 C5 119.8(6) . . ?
N4 C7 N2 109.6(8) . . ?
N4 C7 C8 124.7(8) . . ?
N2 C7 C8 125.6(8) . . ?
C7 C8 C9 111.1(7) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.3(9) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 115.7(9) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
N5 C11 N6 113.5(7) . . ?
N5 C11 C10 123.8(7) . . ?
N6 C11 C10 122.7(8) . . ?
N7 C12 N5 113.1(7) . . ?
N7 C12 C13 117.2(6) . . ?
N5 C12 C13 129.7(7) . . ?
N8 C13 C14 121.3(7) . . ?
N8 C13 C12 113.5(6) . . ?
C14 C13 C12 125.1(7) . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C16 C15 C14 118.8(8) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
N8 C17 C16 122.6(8) . . ?
N8 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C19 C18 N9 123.0(10) . . ?
C19 C18 H18A 118.5 . . ?
N9 C18 H18A 118.5 . . ?
C18 C19 C20 120.1(9) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 119.0(9) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 116.9(10) . . ?
C22 C21 H21A 121.6 . . ?
C20 C21 H21A 121.6 . . ?
N9 C22 C21 123.8(7) . . ?
N9 C22 C23 112.3(7) . . ?
C21 C22 C23 124.0(8) . . ?
N11 C23 N10 113.2(6) . . ?
N11 C23 C22 118.1(7) . . ?
N10 C23 C22 128.7(7) . . ?
N12 C24 N10 112.2(6) . . ?
N12 C24 C25 125.9(6) . . ?
N10 C24 C25 121.9(6) . . ?
C24 C25 C26 116.7(6) . . ?
C24 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 112.2(6) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 111.6(6) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N14 C28 N13 108.0(7) . . ?
N14 C28 C27 125.2(7) . . ?
N13 C28 C27 126.7(6) . . ?
N16 C29 N13 113.7(7) . . ?
N16 C29 C30 126.8(7) . . ?
N13 C29 C30 119.5(6) . . ?
N15 C30 C31 122.7(8) . . ?
N15 C30 C29 113.7(6) . . ?
C31 C30 C29 123.7(7) . . ?
C32 C31 C30 118.1(8) . . ?
C32 C31 H31A 121.0 . . ?
C30 C31 H31A 121.0 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 118.4(9) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
N15 C34 C33 122.9(8) . . ?
N15 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
O3S Cl1 O1S 112.2(8) . . ?
O3S Cl1 O1AS 120.6(11) . . ?
O1S Cl1 O1AS 38.8(9) . . ?
O3S Cl1 O4AS 124.3(14) . . ?
O1S Cl1 O4AS 81.4(13) . . ?
O1AS Cl1 O4AS 103.6(15) . . ?
O3S Cl1 O3AS 23.8(14) . . ?
O1S Cl1 O3AS 90.4(14) . . ?
O1AS Cl1 O3AS 109.6(15) . . ?
O4AS Cl1 O3AS 113.5(15) . . ?
O3S Cl1 O4S 110.3(8) . . ?
O1S Cl1 O4S 109.5(8) . . ?
O1AS Cl1 O4S 127.0(11) . . ?
O4AS Cl1 O4S 28.0(13) . . ?
O3AS Cl1 O4S 111.4(14) . . ?
O3S Cl1 O2S 110.0(8) . . ?
O1S Cl1 O2S 107.7(7) . . ?
O1AS Cl1 O2S 69.4(10) . . ?
O4AS Cl1 O2S 116.4(13) . . ?
O3AS Cl1 O2S 128.6(13) . . ?
O4S Cl1 O2S 107.0(7) . . ?
O3S Cl1 O2AS 87.1(11) . . ?
O1S Cl1 O2AS 139.8(11) . . ?
O1AS Cl1 O2AS 101.0(12) . . ?
O4AS Cl1 O2AS 117.4(14) . . ?
O3AS Cl1 O2AS 110.4(15) . . ?
O4S Cl1 O2AS 94.8(11) . . ?
O2S Cl1 O2AS 32.6(9) . . ?
O1AS O1S Cl1 70.8(9) . . ?
O2AS O2S Cl1 73.9(11) . . ?
O2AS O2S O1AS 126.6(14) . . ?
Cl1 O2S O1AS 54.8(6) . . ?
O3AS O3S Cl1 80.5(17) . . ?
O4AS O4S Cl1 75.2(14) . . ?
O1S O1AS Cl1 70.4(10) . . ?
O1S O1AS O2S 125.4(13) . . ?
Cl1 O1AS O2S 55.8(7) . . ?
O2S O2AS Cl1 73.4(11) . . ?
O3S O3AS Cl1 75.7(16) . . ?
O4S O4AS Cl1 76.8(14) . . ?
O8S Cl2 O7AS 158(2) . . ?
O8S Cl2 O8AS 62(2) . . ?
O7AS Cl2 O8AS 114.1(11) . . ?
O8S Cl2 O5AS 89(2) . . ?
O7AS Cl2 O5AS 112.2(10) . . ?
O8AS Cl2 O5AS 110.1(10) . . ?
O8S Cl2 O6S 115.2(14) . . ?
O7AS Cl2 O6S 47.5(19) . . ?
O8AS Cl2 O6S 128.1(16) . . ?
O5AS Cl2 O6S 121.9(18) . . ?
O8S Cl2 O5S 115.6(15) . . ?
O7AS Cl2 O5S 85.4(17) . . ?
O8AS Cl2 O5S 123.0(12) . . ?
O5AS Cl2 O5S 26.9(17) . . ?
O6S Cl2 O5S 105.1(13) . . ?
O8S Cl2 O6AS 56(2) . . ?
O7AS Cl2 O6AS 107.7(10) . . ?
O8AS Cl2 O6AS 105.4(10) . . ?
O5AS Cl2 O6AS 106.9(10) . . ?
O6S Cl2 O6AS 60.3(19) . . ?
O5S Cl2 O6AS 119.2(17) . . ?
O8S Cl2 O7S 112.3(14) . . ?
O7AS Cl2 O7S 67.1(17) . . ?
O8AS Cl2 O7S 50.2(14) . . ?
O5AS Cl2 O7S 114.1(19) . . ?
O6S Cl2 O7S 104.3(13) . . ?
O5S Cl2 O7S 102.9(11) . . ?
O6AS Cl2 O7S 137.4(18) . . ?
O5AS O5S Cl2 74.2(17) . . ?
O7AS O6S Cl2 63.6(11) . . ?
O7AS O6S O6AS 124.1(18) . . ?
Cl2 O6S O6AS 60.6(14) . . ?
O8AS O7S Cl2 61.5(12) . . ?
O8AS O7S O7AS 111.7(18) . . ?
Cl2 O7S O7AS 53.4(9) . . ?
Cl2 O8S O6AS 67.9(17) . . ?
Cl2 O8S O8AS 62.5(13) . . ?
O6AS O8S O8AS 114(2) . . ?
O5S O5AS Cl2 78.9(18) . . ?
O8S O6AS O6S 113.5(17) . . ?
O8S O6AS Cl2 55.7(11) . . ?
O6S O6AS Cl2 59.2(10) . . ?
O6S O7AS Cl2 68.8(16) . . ?
O6S O7AS O7S 115(2) . . ?
Cl2 O7AS O7S 59.5(11) . . ?
O7S O8AS O8S 123.6(16) . . ?
O7S O8AS Cl2 68.3(11) . . ?
O8S O8AS Cl2 55.3(12) . . ?
H1W1 O1W H2W1 104(4) . . ?
H1W2 O2W H2W2 97(10) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 956324'
#######################################################################
#
#                 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_cu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl2 Cu3 N16 O13'
_chemical_formula_weight         1084.22

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)/m

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

_cell_length_a                   7.5521(13)
_cell_length_b                   18.127(3)
_cell_length_c                   14.725(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.004(3)
_cell_angle_gamma                90.00
_cell_volume                     1991.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1110
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      21.32

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15399
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.61
_reflns_number_total             4757
_reflns_number_gt                2884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0910P)²+1.3200P] 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         4757
_refine_ls_number_parameters     320
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2320
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.19163(17) 0.2500 0.68768(9) 0.0197(3) Uani 1 2 d S . .
Cu2 Cu 0.31513(12) 0.45748(5) 0.76869(7) 0.0239(3) Uani 1 1 d . . .
O1W O 0.5265(7) 0.4261(3) 0.8820(4) 0.0238(11) Uani 1 1 d D . .
O2W O 0.0064(14) 0.2500 0.5517(7) 0.046(2) Uani 1 2 d SD . .
N1 N 0.4969(9) 0.5293(4) 0.7164(5) 0.0302(15) Uani 1 1 d . . .
N2 N 0.3939(9) 0.3939(3) 0.6763(4) 0.0247(14) Uani 1 1 d . . .
N3 N 0.3505(8) 0.3260(3) 0.6411(4) 0.0232(14) Uani 1 1 d . . .
N4 N 0.5502(9) 0.3767(4) 0.5616(4) 0.0277(15) Uani 1 1 d . . .
N5 N 0.1785(9) 0.5226(4) 0.8491(5) 0.0292(15) Uani 1 1 d . . .
N6 N 0.1086(8) 0.3944(3) 0.7761(4) 0.0200(13) Uani 1 1 d . . .
N7 N 0.0508(8) 0.3253(3) 0.7447(4) 0.0204(13) Uani 1 1 d . . .
N8 N -0.1638(8) 0.3784(3) 0.8110(4) 0.0236(14) Uani 1 1 d . . .
C1 C 0.5489(12) 0.5982(5) 0.7424(7) 0.039(2) Uani 1 1 d . . .
H1A H 0.4932 0.6224 0.7877 0.047 Uiso 1 1 calc R . .
C2 C 0.6811(12) 0.6347(5) 0.7049(7) 0.043(2) Uani 1 1 d . . .
H2A H 0.7148 0.6833 0.7246 0.051 Uiso 1 1 calc R . .
C3 C 0.7649(12) 0.6005(5) 0.6384(7) 0.041(2) Uani 1 1 d . . .
H3A H 0.8566 0.6246 0.6123 0.049 Uiso 1 1 calc R . .
C4 C 0.7095(12) 0.5301(5) 0.6118(6) 0.036(2) Uani 1 1 d . . .
H4A H 0.7633 0.5048 0.5666 0.043 Uiso 1 1 calc R . .
C5 C 0.5753(10) 0.4965(4) 0.6512(6) 0.0268(17) Uani 1 1 d . . .
C6 C 0.5107(10) 0.4219(4) 0.6280(5) 0.0239(16) Uani 1 1 d . . .
C7 C 0.4458(10) 0.3187(4) 0.5720(5) 0.0246(16) Uani 1 1 d . . .
C8 C 0.4370(17) 0.2500 0.5149(8) 0.029(3) Uani 1 2 d S . .
H8A H 0.3239 0.2500 0.4707 0.034 Uiso 1 2 calc SR . .
H8B H 0.5378 0.2500 0.4793 0.034 Uiso 1 2 calc SR . .
C9 C 0.2303(12) 0.5852(4) 0.8925(6) 0.036(2) Uani 1 1 d . . .
H9A H 0.3496 0.6019 0.8925 0.043 Uiso 1 1 calc R . .
C10 C 0.1175(12) 0.6272(4) 0.9376(6) 0.0335(19) Uani 1 1 d . . .
H10A H 0.1577 0.6725 0.9661 0.040 Uiso 1 1 calc R . .
C11 C -0.0536(12) 0.6022(4) 0.9405(6) 0.0324(19) Uani 1 1 d . . .
H11A H -0.1341 0.6305 0.9700 0.039 Uiso 1 1 calc R . .
C12 C -0.1070(11) 0.5349(4) 0.8995(6) 0.0277(17) Uani 1 1 d . . .
H12A H -0.2227 0.5155 0.9027 0.033 Uiso 1 1 calc R . .
C13 C 0.0111(10) 0.4969(4) 0.8543(5) 0.0202(15) Uani 1 1 d . . .
C14 C -0.0218(9) 0.4237(4) 0.8139(5) 0.0189(15) Uani 1 1 d . . .
C15 C -0.1112(10) 0.3189(4) 0.7685(5) 0.0201(15) Uani 1 1 d . . .
C16 C -0.2226(14) 0.2500 0.7480(8) 0.024(2) Uani 1 2 d S . .
H16A H -0.3205 0.2500 0.7855 0.028 Uiso 1 2 calc SR . .
H16B H -0.2776 0.2500 0.6824 0.028 Uiso 1 2 calc SR . .
Cl1 Cl 0.3554(3) 0.2500 0.95135(18) 0.0237(6) Uani 1 2 d S . .
O1S O 0.4080(11) 0.2500 0.8613(5) 0.0320(19) Uani 1 2 d S . .
O2S O 0.1655(10) 0.2500 0.9436(5) 0.0292(18) Uani 1 2 d S . .
O3S O 0.4280(8) 0.3149(3) 1.0012(4) 0.0328(13) Uani 1 1 d . . .
Cl2 Cl 0.2019(6) 0.7500 0.7246(3) 0.0886(19) Uani 1 2 d S . .
O4S O 0.108(4) 0.6868(3) 0.7091(18) 0.299(13) Uani 1 1 d DU . .
O6S O 0.3085(15) 0.7500 0.6584(8) 0.059(3) Uani 1 2 d S . .
O7S O 0.3035(18) 0.7500 0.8145(8) 0.066(3) Uani 1 2 d S . .
O3W O 0.1509(9) 0.6213(4) 0.5308(5) 0.0502(19) Uani 1 1 d D . .
H1W1 H 0.604(10) 0.405(5) 0.858(6) 0.060 Uiso 1 1 d D . .
H2W1 H 0.506(14) 0.392(4) 0.916(6) 0.060 Uiso 1 1 d D . .
H1W2 H -0.033(14) 0.292(2) 0.542(7) 0.060 Uiso 1 1 d D . .
H1W3 H 0.255(5) 0.627(6) 0.520(6) 0.060 Uiso 1 1 d D . .
H2W3 H 0.178(13) 0.619(7) 0.5877(11) 0.060 Uiso 1 1 d 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 N7 1.994(6) . ?
Cu1 N7 1.994(6) 4_565 ?
Cu1 N3 2.016(6) . ?
Cu1 N3 2.016(6) 4_565 ?
Cu1 O2W 2.256(10) . ?
Cu2 N2 1.947(6) . ?
Cu2 N6 1.952(6) . ?
Cu2 N5 2.060(7) . ?
Cu2 N1 2.122(7) . ?
Cu2 O1W 2.196(6) . ?
O1W H1W1 0.828(10) . ?
O1W H2W1 0.828(10) . ?
O2W H1W2 0.829(10) . ?
N1 C5 1.343(11) . ?
N1 C1 1.347(10) . ?
N2 C6 1.318(10) . ?
N2 N3 1.355(9) . ?
N3 C7 1.341(9) . ?
N4 C7 1.337(10) . ?
N4 C6 1.344(10) . ?
N5 C9 1.331(10) . ?
N5 C13 1.360(10) . ?
N6 C14 1.316(9) . ?
N6 N7 1.382(8) . ?
N7 C15 1.329(9) . ?
N8 C15 1.338(9) . ?
N8 C14 1.346(9) . ?
C1 C2 1.382(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.461(11) . ?
C7 C8 1.498(10) . ?
C8 C7 1.498(10) 4_565 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.388(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.460(10) . ?
C15 C16 1.510(9) . ?
C16 C15 1.510(9) 4_565 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Cl1 O2S 1.420(8) . ?
Cl1 O1S 1.442(8) . ?
Cl1 O3S 1.449(6) 4_565 ?
Cl1 O3S 1.449(6) . ?
Cl2 O4S 1.348(16) . ?
Cl2 O4S 1.348(16) 4_575 ?
Cl2 O6S 1.358(11) . ?
Cl2 O7S 1.422(12) . ?
O3W H1W3 0.831(10) . ?
O3W H2W3 0.831(10) . ?

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
N7 Cu1 N7 86.3(3) . 4_565 ?
N7 Cu1 N3 93.5(2) . . ?
N7 Cu1 N3 174.6(3) 4_565 . ?
N7 Cu1 N3 174.6(3) . 4_565 ?
N7 Cu1 N3 93.5(2) 4_565 4_565 ?
N3 Cu1 N3 86.2(4) . 4_565 ?
N7 Cu1 O2W 94.4(3) . . ?
N7 Cu1 O2W 94.4(3) 4_565 . ?
N3 Cu1 O2W 91.0(3) . . ?
N3 Cu1 O2W 91.0(3) 4_565 . ?
N2 Cu2 N6 91.5(3) . . ?
N2 Cu2 N5 167.6(3) . . ?
N6 Cu2 N5 80.0(3) . . ?
N2 Cu2 N1 79.9(3) . . ?
N6 Cu2 N1 161.5(3) . . ?
N5 Cu2 N1 105.5(3) . . ?
N2 Cu2 O1W 96.4(2) . . ?
N6 Cu2 O1W 107.3(2) . . ?
N5 Cu2 O1W 94.7(2) . . ?
N1 Cu2 O1W 90.0(2) . . ?
Cu2 O1W H1W1 106(7) . . ?
Cu2 O1W H2W1 118(8) . . ?
H1W1 O1W H2W1 97(7) . . ?
Cu1 O2W H1W2 108(8) . . ?
C5 N1 C1 118.2(7) . . ?
C5 N1 Cu2 111.8(5) . . ?
C1 N1 Cu2 130.0(6) . . ?
C6 N2 N3 106.6(6) . . ?
C6 N2 Cu2 116.9(5) . . ?
N3 N2 Cu2 136.3(5) . . ?
C7 N3 N2 104.7(6) . . ?
C7 N3 Cu1 127.5(5) . . ?
N2 N3 Cu1 127.7(5) . . ?
C7 N4 C6 101.1(6) . . ?
C9 N5 C13 118.1(7) . . ?
C9 N5 Cu2 128.9(6) . . ?
C13 N5 Cu2 112.9(5) . . ?
C14 N6 N7 106.8(6) . . ?
C14 N6 Cu2 116.4(5) . . ?
N7 N6 Cu2 136.5(5) . . ?
C15 N7 N6 104.2(6) . . ?
C15 N7 Cu1 128.7(5) . . ?
N6 N7 Cu1 126.9(4) . . ?
C15 N8 C14 102.3(6) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 117.4(8) . . ?
C4 C3 H3A 121.3 . . ?
C2 C3 H3A 121.3 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C6 114.1(7) . . ?
C4 C5 C6 123.3(8) . . ?
N2 C6 N4 113.7(7) . . ?
N2 C6 C5 117.2(7) . . ?
N4 C6 C5 129.1(7) . . ?
N4 C7 N3 113.9(7) . . ?
N4 C7 C8 124.3(7) . . ?
N3 C7 C8 121.7(7) . . ?
C7 C8 C7 112.4(9) 4_565 . ?
C7 C8 H8A 109.1 4_565 . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 4_565 . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 122.8(8) . . ?
N5 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C11 C10 C9 118.9(8) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 119.0(8) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N5 C13 C12 122.2(7) . . ?
N5 C13 C14 112.9(6) . . ?
C12 C13 C14 124.7(7) . . ?
N6 C14 N8 112.7(6) . . ?
N6 C14 C13 116.6(6) . . ?
N8 C14 C13 130.7(7) . . ?
N7 C15 N8 114.0(6) . . ?
N7 C15 C16 121.8(7) . . ?
N8 C15 C16 124.3(7) . . ?
C15 C16 C15 111.7(8) 4_565 . ?
C15 C16 H16A 109.3 4_565 . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 4_565 . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O2S Cl1 O1S 110.3(5) . . ?
O2S Cl1 O3S 109.7(3) . 4_565 ?
O1S Cl1 O3S 109.2(3) . 4_565 ?
O2S Cl1 O3S 109.7(3) . . ?
O1S Cl1 O3S 109.2(3) . . ?
O3S Cl1 O3S 108.7(5) 4_565 . ?
O4S Cl2 O4S 116(2) . 4_575 ?
O4S Cl2 O6S 103.5(12) . . ?
O4S Cl2 O6S 103.5(12) 4_575 . ?
O4S Cl2 O7S 110.5(12) . . ?
O4S Cl2 O7S 110.5(12) 4_575 . ?
O6S Cl2 O7S 112.0(8) . . ?
H1W3 O3W H2W3 96(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.485
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.216
_database_code_depnum_ccdc_archive 'CCDC 956326'
#######################################################################
#
#                 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_complex8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Cl2 Cu2 N16 O16'
_chemical_formula_weight         1206.94

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   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                   12.411(3)
_cell_length_b                   15.274(3)
_cell_length_c                   16.177(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.84(2)
_cell_angle_gamma                90.00
_cell_volume                     2388.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9115
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.14

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9049
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4082
_reflns_number_gt                3894
_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    '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 > 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)+(0.0916P)²+2.0000P] 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         4082
_refine_ls_number_parameters     347
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.008

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
N1 N -0.1430(5) 0.5104(3) 0.2262(4) 0.0251(13) Uiso 1 1 d . . .
N2 N 0.0836(5) 0.5936(3) 0.2838(5) 0.0257(14) Uiso 1 1 d . . .
N3 N -0.3568(6) 0.5202(4) 0.0810(5) 0.0381(16) Uiso 1 1 d . . .
N4 N -0.2808(5) 0.5763(4) 0.0692(5) 0.0388(16) Uiso 1 1 d . . .
N8 N 0.1041(5) 0.3924(3) 0.3029(4) 0.0268(13) Uiso 1 1 d . . .
N9 N 0.2696(5) 0.4822(3) 0.4836(5) 0.0258(13) Uiso 1 1 d . . .
N10 N 0.4597(5) 0.4082(4) 0.5343(5) 0.0391(16) Uiso 1 1 d . . .
N11 N 0.4885(5) 0.4684(4) 0.6088(5) 0.0370(15) Uiso 1 1 d . . .
Cu1 Cu 0.05868(6) 0.49619(5) 0.36466(6) 0.0221(3) Uiso 1 1 d . . .
C1 C 0.2008(6) 0.6334(4) 0.3188(6) 0.0284(15) Uiso 1 1 d . . .
H1 H 0.2800 0.6210 0.3869 0.034 Uiso 1 1 calc R . .
C2 C 0.2095(7) 0.6914(4) 0.2591(7) 0.040(2) Uiso 1 1 d . . .
H2 H 0.2937 0.7170 0.2857 0.048 Uiso 1 1 calc R . .
C3 C 0.0949(7) 0.7114(5) 0.1610(7) 0.042(2) Uiso 1 1 d . . .
H3 H 0.0994 0.7515 0.1198 0.050 Uiso 1 1 calc R . .
C4 C -0.0308(7) 0.6717(4) 0.1215(6) 0.0385(19) Uiso 1 1 d . . .
H4 H -0.1113 0.6843 0.0541 0.046 Uiso 1 1 calc R . .
C5 C -0.0298(6) 0.6135(4) 0.1866(6) 0.0288(17) Uiso 1 1 d . . .
C6 C -0.1538(6) 0.5665(4) 0.1574(6) 0.0291(17) Uiso 1 1 d . . .
C7 C -0.2720(6) 0.4831(4) 0.1759(6) 0.0296(17) Uiso 1 1 d . . .
C8 C -0.3188(6) 0.4251(4) 0.2221(5) 0.0318(16) Uiso 1 1 d . . .
H8A H -0.2492 0.3811 0.2667 0.038 Uiso 1 1 calc R . .
H8B H -0.4034 0.3954 0.1661 0.038 Uiso 1 1 calc R . .
C9 C 0.0141(6) 0.3477(4) 0.2129(6) 0.0318(17) Uiso 1 1 d . . .
H9 H -0.0785 0.3635 0.1705 0.038 Uiso 1 1 calc R . .
C10 C 0.0529(7) 0.2800(4) 0.1811(6) 0.0413(19) Uiso 1 1 d . . .
H10 H -0.0120 0.2502 0.1184 0.050 Uiso 1 1 calc R . .
C11 C 0.1924(7) 0.2564(5) 0.2449(7) 0.047(2) Uiso 1 1 d . . .
H11 H 0.2215 0.2106 0.2249 0.056 Uiso 1 1 calc R . .
C12 C 0.2855(7) 0.3011(4) 0.3366(6) 0.0380(18) Uiso 1 1 d . . .
H12 H 0.3784 0.2859 0.3805 0.046 Uiso 1 1 calc R . .
C13 C 0.2378(5) 0.3696(4) 0.3626(5) 0.0246(15) Uiso 1 1 d . . .
H13 H -0.4439 0.5106 0.0351 0.047 Uiso 0.50 1 calc PR . .
H13A H 0.3094 0.3932 0.9839 0.047 Uiso 0.50 1 calc PR . .
C14 C 0.3261(6) 0.4194(4) 0.4604(5) 0.0276(16) Uiso 1 1 d . . .
H14 H 0.5688 0.4771 0.6681 0.044 Uiso 1 1 calc R . .
C15 C 0.3733(6) 0.5120(3) 0.5762(5) 0.0230(15) Uiso 1 1 d . . .
C16 C 0.3673(6) 0.5724(4) 0.6452(5) 0.0283(15) Uiso 1 1 d . . .
H16A H 0.2927 0.6141 0.6023 0.034 Uiso 1 1 calc R . .
H16B H 0.4531 0.6049 0.6905 0.034 Uiso 1 1 calc R . .
C17 C -0.3436(5) 0.4816(4) 0.2875(5) 0.0271(15) Uiso 1 1 d . . .
H17A H -0.2645 0.5196 0.3336 0.033 Uiso 1 1 calc R . .
H17B H -0.4234 0.5187 0.2401 0.033 Uiso 1 1 calc R . .
C18 C 0.0035(5) 0.5504(3) 0.5011(5) 0.0206(14) Uiso 1 1 d . . .
Cl1 Cl -0.6402(3) 0.82620(15) -0.4391(3) 0.0716(9) Uiso 1 1 d . . .
O1 O 0.0302(4) 0.5871(2) 0.4461(3) 0.0234(10) Uiso 1 1 d . . .
O2 O 0.0131(4) 0.4022(2) 0.4411(3) 0.0252(10) Uiso 1 1 d . . .
O3 O -0.7044(9) 0.9094(5) -0.4638(7) 0.113(3) Uiso 1 1 d . . .
O4 O -0.5035(9) 0.8299(7) -0.3475(11) 0.170(6) Uiso 1 1 d . . .
O5 O -0.7145(10) 0.7693(7) -0.4377(16) 0.289(12) Uiso 1 1 d . . .
O6 O -0.6102(14) 0.8168(8) -0.5120(11) 0.180(6) Uiso 1 1 d . . .
C1S C -0.1621(9) -0.0161(5) 0.3833(6) 0.107(2) Uiso 1 1 d . . .
H1S1 H -0.1272 -0.0609 0.3639 0.160 Uiso 1 1 calc R . .
H2S1 H -0.1473 -0.0330 0.4470 0.160 Uiso 1 1 calc R . .
H3S1 H -0.1149 0.0381 0.3950 0.160 Uiso 1 1 calc R . .
H4S1 H -0.3295 0.0197 0.3364 0.160 Uiso 1 1 calc R . .
C2S C -0.3741(7) -0.2415(4) 0.3809(5) 0.052(2) Uiso 1 1 d . . .
H1S2 H -0.4642 -0.2545 0.3165 0.078 Uiso 1 1 calc R . .
H2S2 H -0.3709 -0.2564 0.4401 0.078 Uiso 1 1 calc R . .
H3S2 H -0.3062 -0.2752 0.3837 0.078 Uiso 1 1 calc R . .
H4S2 H -0.3353 -0.1466 0.3467 0.160 Uiso 1 1 calc R . .
O1S O -0.2943(4) -0.0065(3) 0.3145(4) 0.0941(15) Uiso 1 1 d . . .
O2S O -0.3563(4) -0.1594(3) 0.3842(3) 0.1269(13) Uiso 1 1 d 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 O1 2.091(5) . ?
Cu1 O2 2.188(5) . ?
Cu1 N9 2.069(5) . ?
Cu1 N1 2.073(4) . ?
Cu1 N2 2.128(7) . ?
Cu1 N8 2.130(6) . ?
O1 C18 1.259(6) . ?
O2 C18 1.297(8) 3_566 ?
N1 C7 1.331(7) . ?
N1 C6 1.341(8) . ?
N2 C1 1.330(7) . ?
N2 C5 1.336(8) . ?
N3 C7 1.330(9) . ?
N3 N4 1.366(7) . ?
N3 H13 0.8606 . ?
N4 C6 1.311(8) . ?
N8 C9 1.342(8) . ?
N8 C13 1.342(7) . ?
N9 C15 1.308(8) . ?
N9 C14 1.368(6) . ?
N10 C14 1.316(8) . ?
N10 N11 1.371(8) . ?
N11 C15 1.347(7) . ?
N11 H14 0.8600 . ?
C1 C2 1.362(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(7) . ?
C7 C8 1.485(7) . ?
C8 C17 1.534(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.455(9) . ?
C15 C16 1.482(7) . ?
C16 C17 1.529(7) 3_566 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C16 1.529(7) 3_566 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.537(10) 3_566 ?
Cl1 O5 1.278(17) . ?
Cl1 O4 1.393(11) . ?
Cl1 O3 1.416(7) . ?
Cl1 O6 1.443(10) . ?
O1S C1S 1.289(12) . ?
O2S C2S 1.269(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 82.82(11) . . ?
O1 Cu1 N9 95.52(17) . . ?
O2 Cu1 N9 91.80(15) . . ?
O1 Cu1 N1 92.64(16) . . ?
O2 Cu1 N1 96.67(14) . . ?
N9 Cu1 N1 168.87(15) . . ?
O1 Cu1 N2 94.07(14) . . ?
O2 Cu1 N2 174.2(2) . . ?
N9 Cu1 N2 93.35(17) . . ?
N1 Cu1 N2 78.8(5) . . ?
O1 Cu1 N8 171.46(18) . . ?
O2 Cu1 N8 90.86(19) . . ?
N9 Cu1 N8 78.94(16) . . ?
N1 Cu1 N8 93.8(2) . . ?
N2 Cu1 N8 92.92(16) . . ?
C18 O1 Cu1 111.9(4) . . ?
C18 O2 Cu1 73.56(19) . . ?
C7 N1 C6 103.2(5) . . ?
C7 N1 Cu1 143.6(4) . . ?
C6 N1 Cu1 113.1(3) . . ?
C1 N2 C5 117.9(5) . . ?
C1 N2 Cu1 126.4(5) . . ?
C5 N2 Cu1 115.7(3) . . ?
C7 N3 N4 107.5(5) . . ?
C7 N3 H13 126.0 . . ?
N4 N3 H13 126.0 . . ?
C6 N4 N3 104.4(5) . . ?
C9 N8 C13 117.9(5) . . ?
C9 N8 Cu1 127.1(3) . . ?
C13 N8 Cu1 115.0(4) . . ?
C15 N9 C14 104.5(4) . . ?
C15 N9 Cu1 143.1(3) . . ?
C14 N9 Cu1 112.4(4) . . ?
C14 N10 N11 101.7(4) . . ?
C15 N11 N10 110.6(5) . . ?
C15 N11 H14 124.7 . . ?
N10 N11 H14 124.7 . . ?
N2 C1 C2 122.7(6) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 116.8(7) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.5 . . ?
N2 C5 C4 123.3(5) . . ?
N2 C5 C6 112.9(5) . . ?
C4 C5 C6 123.6(6) . . ?
N4 C6 N1 113.8(4) . . ?
N4 C6 C5 126.6(6) . . ?
N1 C6 C5 119.6(6) . . ?
N3 C7 N1 111.0(5) . . ?
N3 C7 C8 123.8(5) . . ?
N1 C7 C8 125.0(6) . . ?
C7 C8 C17 108.8(5) . . ?
C7 C8 H8A 110.0 . . ?
C17 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C17 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N8 C9 C10 122.3(6) . . ?
N8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 118.6(7) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N8 C13 C12 122.9(6) . . ?
N8 C13 C14 113.8(5) . . ?
C12 C13 C14 123.2(5) . . ?
N10 C14 N9 114.2(6) . . ?
N10 C14 C13 126.1(5) . . ?
N9 C14 C13 119.7(5) . . ?
N9 C15 N11 108.9(5) . . ?
N9 C15 C16 127.1(4) . . ?
N11 C15 C16 123.2(6) . . ?
C15 C16 C17 108.7(4) . 3_566 ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 3_566 . ?
C15 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 3_566 . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C8 113.3(4) 3_566 . ?
C16 C17 H17A 108.9 3_566 . ?
C8 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 3_566 . ?
C8 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O2 C18 O1 119.5(4) 3_566 . ?
O2 C18 C18 122.8(5) 3_566 3_566 ?
O1 C18 C18 117.7(5) . 3_566 ?
O5 Cl1 O4 114.9(9) . . ?
O5 Cl1 O3 109.2(6) . . ?
O4 Cl1 O3 111.2(6) . . ?
O5 Cl1 O6 120.1(12) . . ?
O4 Cl1 O6 96.4(7) . . ?
O3 Cl1 O6 104.1(6) . . ?


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 956570'
