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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cu N4 O8'
_chemical_formula_sum            'C24 H22 Cu N4 O8'
_chemical_formula_weight         558.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 '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   C2/c
_space_group_name_Hall           '-C 2yc'
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                   12.5530(6)
_cell_length_b                   8.4912(6)
_cell_length_c                   24.4976(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.436(3)
_cell_angle_gamma                90.00
_cell_volume                     2568.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4937
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    0.905
_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      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  '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            9306
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2297
_reflns_number_gt                2071
_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.

DFIX .85 0.02 H3 C3
DFIX 0.93 0.02 H8 C8
DFIX 0.86 0.02 H2A N2
DFIX 0.96 0.02 C12 H12C 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.7475P] 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         2297
_refine_ls_number_parameters     201
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27238(19) 1.2039(3) 0.22841(11) 0.0488(6) Uani 1 1 d . . .
Cu1 Cu 0.5000 1.10294(4) 0.2500 0.03147(11) Uani 1 2 d S . .
H1 H 0.2795(19) 1.237(3) 0.1936(10) 0.053(8) Uiso 1 1 d . . .
N1 N 0.35049(14) 1.1341(2) 0.26315(7) 0.0380(4) Uani 1 1 d . . .
O1 O 0.44356(12) 1.09883(19) 0.16983(6) 0.0418(4) Uani 1 1 d . . .
C2 C 0.2026(2) 1.1512(3) 0.30134(12) 0.0538(7) Uani 1 1 d . . .
H2 H 0.151(2) 1.147(3) 0.3241(11) 0.062(8) Uiso 1 1 d . . .
H2A H 0.1249(16) 1.259(3) 0.2350(10) 0.063(8) Uiso 1 1 d D . .
N2 N 0.18290(16) 1.2169(3) 0.25006(10) 0.0551(6) Uani 1 1 d D . .
O2 O 0.49258(11) 0.84803(18) 0.18083(6) 0.0386(4) Uani 1 1 d . . .
C3 C 0.30566(19) 1.1011(3) 0.30926(11) 0.0487(6) Uani 1 1 d D . .
H3 H 0.3424(18) 1.052(3) 0.3381(8) 0.054(8) Uiso 1 1 d D . .
O3 O 0.63222(15) 0.7288(3) 0.10516(8) 0.0662(6) Uani 1 1 d . . .
C4 C 0.45362(15) 0.9607(3) 0.15141(8) 0.0318(5) Uani 1 1 d . . .
O4 O 0.49323(18) 0.5584(2) 0.10031(8) 0.0744(6) Uani 1 1 d . . .
C5 C 0.41638(16) 0.9367(3) 0.08992(8) 0.0339(5) Uani 1 1 d . . .
C6 C 0.3428(2) 1.0408(3) 0.05975(10) 0.0474(6) Uani 1 1 d . . .
H6 H 0.3190(17) 1.123(3) 0.0774(9) 0.039(6) Uiso 1 1 d . . .
C7 C 0.3068(2) 1.0175(4) 0.00346(11) 0.0651(8) Uani 1 1 d . . .
H7 H 0.255(2) 1.086(4) -0.0165(12) 0.076(9) Uiso 1 1 d . . .
C8 C 0.3440(3) 0.8920(5) -0.02263(11) 0.0728(9) Uani 1 1 d D . .
H8 H 0.320(2) 0.877(4) -0.0596(8) 0.087(10) Uiso 1 1 d D . .
C9 C 0.4167(3) 0.7881(4) 0.00662(11) 0.0624(8) Uani 1 1 d . . .
H9 H 0.442(2) 0.706(3) -0.0097(11) 0.061(8) Uiso 1 1 d . . .
C10 C 0.45332(18) 0.8093(3) 0.06323(9) 0.0406(5) Uani 1 1 d . . .
C11 C 0.5374(2) 0.6972(3) 0.09251(10) 0.0483(6) Uani 1 1 d . . .
C12 C 0.5682(3) 0.4408(4) 0.12893(15) 0.1031(14) Uani 1 1 d D . .
H12A H 0.6296 0.4318 0.1108 0.155 Uiso 1 1 calc R . .
H12B H 0.5322 0.3409 0.1281 0.155 Uiso 1 1 calc R . .
H12C H 0.5922 0.4726 0.1668 0.155 Uiso 1 1 calc RD . .


_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 1.317(3) . ?
C1 N2 1.331(3) . ?
Cu1 O1 1.9637(14) . ?
Cu1 O1 1.9638(14) 2_655 ?
Cu1 N1 1.9787(17) . ?
Cu1 N1 1.9788(17) 2_655 ?
N1 C3 1.379(3) . ?
O1 C4 1.271(3) . ?
C2 C3 1.342(3) . ?
C2 N2 1.356(3) . ?
O2 C4 1.244(2) . ?
O3 C11 1.204(3) . ?
C4 C5 1.508(3) . ?
O4 C11 1.331(3) . ?
O4 C12 1.462(4) . ?
C5 C10 1.386(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.385(4) . ?
C7 C8 1.367(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.392(3) . ?
C10 C11 1.504(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 N2 111.3(2) . . ?
O1 Cu1 O1 177.97(10) . 2_655 ?
O1 Cu1 N1 89.09(7) . . ?
O1 Cu1 N1 91.18(7) 2_655 . ?
O1 Cu1 N1 91.18(7) . 2_655 ?
O1 Cu1 N1 89.09(7) 2_655 2_655 ?
N1 Cu1 N1 164.63(11) . 2_655 ?
C1 N1 C3 104.7(2) . . ?
C1 N1 Cu1 124.88(17) . . ?
C3 N1 Cu1 130.25(15) . . ?
C4 O1 Cu1 109.30(13) . . ?
C3 C2 N2 105.9(2) . . ?
C1 N2 C2 108.0(2) . . ?
C2 C3 N1 110.1(2) . . ?
O2 C4 O1 123.93(19) . . ?
O2 C4 C5 119.5(2) . . ?
O1 C4 C5 116.54(19) . . ?
C11 O4 C12 115.1(2) . . ?
C10 C5 C6 119.5(2) . . ?
C10 C5 C4 120.46(19) . . ?
C6 C5 C4 120.1(2) . . ?
C7 C6 C5 120.3(3) . . ?
C8 C7 C6 119.9(3) . . ?
C7 C8 C9 120.5(3) . . ?
C8 C9 C10 120.3(3) . . ?
C5 C10 C9 119.5(2) . . ?
C5 C10 C11 122.33(19) . . ?
C9 C10 C11 118.0(2) . . ?
O3 C11 O4 125.3(3) . . ?
O3 C11 C10 123.9(2) . . ?
O4 C11 C10 110.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C3 0.3(3) . . . . ?
N2 C1 N1 Cu1 -175.82(17) . . . . ?
O1 Cu1 N1 C1 -28.5(2) . . . . ?
O1 Cu1 N1 C1 153.5(2) 2_655 . . . ?
N1 Cu1 N1 C1 62.6(2) 2_655 . . . ?
O1 Cu1 N1 C3 156.4(2) . . . . ?
O1 Cu1 N1 C3 -21.6(2) 2_655 . . . ?
N1 Cu1 N1 C3 -112.5(2) 2_655 . . . ?
O1 Cu1 O1 C4 -13.69(13) 2_655 . . . ?
N1 Cu1 O1 C4 -111.42(14) . . . . ?
N1 Cu1 O1 C4 83.95(14) 2_655 . . . ?
N1 C1 N2 C2 -0.6(3) . . . . ?
C3 C2 N2 C1 0.6(3) . . . . ?
N2 C2 C3 N1 -0.4(3) . . . . ?
C1 N1 C3 C2 0.0(3) . . . . ?
Cu1 N1 C3 C2 175.90(19) . . . . ?
Cu1 O1 C4 O2 0.6(2) . . . . ?
Cu1 O1 C4 C5 -178.71(13) . . . . ?
O2 C4 C5 C10 -19.5(3) . . . . ?
O1 C4 C5 C10 159.86(19) . . . . ?
O2 C4 C5 C6 159.2(2) . . . . ?
O1 C4 C5 C6 -21.4(3) . . . . ?
C10 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C7 -178.7(2) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C6 C5 C10 C9 0.4(3) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C6 C5 C10 C11 176.5(2) . . . . ?
C4 C5 C10 C11 -4.8(3) . . . . ?
C8 C9 C10 C5 -0.3(4) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
C12 O4 C11 O3 2.9(4) . . . . ?
C12 O4 C11 C10 -179.6(2) . . . . ?
C5 C10 C11 O3 -73.9(3) . . . . ?
C9 C10 C11 O3 102.3(3) . . . . ?
C5 C10 C11 O4 108.4(3) . . . . ?
C9 C10 C11 O4 -75.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 972841'
#######################################################################
#
#                 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         'C28 H26 Cu2 N8 O9, H2 O'
_chemical_formula_sum            'C28 H28 Cu2 N8 O10'
_chemical_formula_weight         763.66

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   8.8941(3)
_cell_length_b                   22.4052(8)
_cell_length_c                   16.1449(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.428(2)
_cell_angle_gamma                90.00
_cell_volume                     3101.33(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2551
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      20.21

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   'Face indexing'

_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  '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            33878
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5534
_reflns_number_gt                3654
_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.

DFIX 0.84 0.02 O10 H10A  H10B O10
DFIX 0.84 0.02 H9B O9  O9 H9A 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.0000P] 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         5534
_refine_ls_number_parameters     449
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.1683(5) 0.1616(2) 0.3221(3) 0.0327(11) Uani 1 1 d . . .
H1 H 0.1357 0.1984 0.2968 0.039 Uiso 1 1 calc R . .
Cu1 Cu 0.49503(6) 0.20214(2) 0.37812(3) 0.02838(15) Uani 1 1 d . . .
N1 N 0.3107(4) 0.15048(16) 0.3692(2) 0.0273(9) Uani 1 1 d . . .
O1 O 0.3505(3) 0.27603(12) 0.34820(19) 0.0299(7) Uani 1 1 d . . .
C2 C 0.1643(5) 0.0690(2) 0.3595(3) 0.0459(14) Uani 1 1 d . . .
H2A H 0.1315 0.0302 0.3656 0.055 Uiso 1 1 calc R . .
Cu2 Cu 0.87710(6) 0.17121(3) 0.07787(4) 0.03258(17) Uani 1 1 d . . .
N2 N 0.0768(4) 0.11403(17) 0.3149(2) 0.0386(10) Uani 1 1 d . . .
H2 H -0.0200 0.1121 0.2871 0.046 Uiso 1 1 calc R . .
O2 O 0.3547(3) 0.24477(13) 0.21902(19) 0.0327(8) Uani 1 1 d . . .
C3 C 0.3074(5) 0.0916(2) 0.3931(3) 0.0393(13) Uani 1 1 d . . .
H3A H 0.3915 0.0706 0.4273 0.047 Uiso 1 1 calc R . .
N3 N 0.8240(4) 0.33067(18) 0.3855(3) 0.0449(11) Uani 1 1 d . . .
H3 H 0.8682 0.3640 0.4044 0.054 Uiso 1 1 calc R . .
O3 O 0.6380(3) 0.13121(13) 0.39861(19) 0.0332(8) Uani 1 1 d . . .
C4 C 0.7108(5) 0.3046(2) 0.4113(3) 0.0376(12) Uani 1 1 d . . .
H4 H 0.6665 0.3201 0.4528 0.045 Uiso 1 1 calc R . .
N4 N 0.6692(4) 0.25392(17) 0.3707(2) 0.0327(10) Uani 1 1 d . . .
O4 O 0.5512(3) 0.12169(13) 0.25683(19) 0.0347(8) Uani 1 1 d . . .
C5 C 0.8583(6) 0.2958(3) 0.3242(3) 0.0507(14) Uani 1 1 d . . .
H5 H 0.9330 0.3030 0.2946 0.061 Uiso 1 1 calc R . .
N5 N 0.6882(4) 0.21959(16) 0.0644(2) 0.0309(9) Uani 1 1 d . . .
O5 O 0.6200(3) 0.04179(14) 0.11007(19) 0.0413(8) Uani 1 1 d . . .
C6 C 0.7619(5) 0.2486(2) 0.3153(3) 0.0440(14) Uani 1 1 d . . .
H6A H 0.7585 0.2172 0.2772 0.053 Uiso 1 1 calc R . .
N6 N 0.4720(4) 0.25669(18) 0.0805(3) 0.0413(11) Uani 1 1 d . . .
H6 H 0.3910 0.2616 0.0994 0.050 Uiso 1 1 calc R . .
O6 O 0.8082(3) 0.10629(13) 0.17264(18) 0.0333(8) Uani 1 1 d . . .
C7 C 0.3162(4) 0.2817(2) 0.2655(3) 0.0254(11) Uani 1 1 d . . .
N7 N 1.0615(4) 0.12075(17) 0.0849(2) 0.0349(10) Uani 1 1 d . . .
O7 O 0.0020(3) 0.23424(13) 0.15653(18) 0.0293(7) Uani 1 1 d . . .
C8 C 0.2270(4) 0.3361(2) 0.2270(3) 0.0260(10) Uani 1 1 d . . .
N8 N 1.2975(4) 0.08481(18) 0.1216(3) 0.0456(11) Uani 1 1 d . . .
H8 H 1.3952 0.0814 0.1470 0.055 Uiso 1 1 calc R . .
O8 O 0.0250(4) 0.26751(14) 0.0306(2) 0.0441(9) Uani 1 1 d . . .
C9 C 0.1042(5) 0.3316(2) 0.1517(3) 0.0310(11) Uani 1 1 d . . .
H9A H 0.794(6) 0.160(2) -0.087(2) 0.06(2) Uiso 1 1 d D . .
H9B H 0.703(4) 0.121(2) -0.053(3) 0.08(2) Uiso 1 1 d D . .
O9 O 0.7878(4) 0.13890(17) -0.0446(2) 0.0369(8) Uani 1 1 d D . .
C10 C 0.0304(6) 0.3834(2) 0.1166(3) 0.0542(15) Uani 1 1 d . . .
H10 H -0.0524 0.3812 0.0674 0.065 Uiso 1 1 calc R . .
H10A H 0.547(6) 0.062(2) 0.9943(15) 0.08(2) Uiso 1 1 d D . .
H10B H 0.468(4) 0.0391(13) 0.922(3) 0.031(14) Uiso 1 1 d D . .
O10 O 0.5170(4) 0.07075(16) 0.9413(3) 0.0400(9) Uani 1 1 d D . .
C11 C 0.0765(6) 0.4383(2) 0.1527(4) 0.0671(18) Uani 1 1 d . . .
H11 H 0.0251 0.4726 0.1276 0.080 Uiso 1 1 calc R . .
C12 C 0.1984(6) 0.4428(2) 0.2259(4) 0.0539(15) Uani 1 1 d . . .
H12 H 0.2303 0.4798 0.2504 0.065 Uiso 1 1 calc R . .
C13 C 0.2722(5) 0.3911(2) 0.2620(3) 0.0407(13) Uani 1 1 d . . .
H13 H 0.3547 0.3937 0.3114 0.049 Uiso 1 1 calc R . .
C14 C 0.6334(4) 0.1050(2) 0.3276(3) 0.0288(11) Uani 1 1 d . . .
C15 C 0.7293(4) 0.04928(19) 0.3318(3) 0.0258(10) Uani 1 1 d . . .
C16 C 0.7796(5) 0.0174(2) 0.4070(3) 0.0364(12) Uani 1 1 d . . .
H16 H 0.7644 0.0329 0.4576 0.044 Uiso 1 1 calc R . .
C17 C 0.8526(5) -0.0375(2) 0.4087(3) 0.0477(14) Uani 1 1 d . . .
H17 H 0.8856 -0.0585 0.4601 0.057 Uiso 1 1 calc R . .
C18 C 0.8761(5) -0.0612(2) 0.3341(3) 0.0461(14) Uani 1 1 d . . .
H18 H 0.9229 -0.0983 0.3347 0.055 Uiso 1 1 calc R . .
C19 C 0.8294(5) -0.0289(2) 0.2586(3) 0.0365(12) Uani 1 1 d . . .
H19 H 0.8464 -0.0446 0.2086 0.044 Uiso 1 1 calc R . .
C20 C 0.7577(4) 0.02639(19) 0.2557(3) 0.0259(11) Uani 1 1 d . . .
C21 C 0.7243(5) 0.0613(2) 0.1728(3) 0.0292(11) Uani 1 1 d . . .
C22 C 1.2051(5) 0.1290(2) 0.1311(3) 0.0324(11) Uani 1 1 d . . .
H22 H 1.2380 0.1619 0.1664 0.039 Uiso 1 1 calc R . .
C23 C 1.2106(6) 0.0459(3) 0.0645(4) 0.083(2) Uani 1 1 d . . .
H23 H 1.2445 0.0107 0.0448 0.099 Uiso 1 1 calc R . .
C24 C 1.0639(6) 0.0686(2) 0.0416(4) 0.079(2) Uani 1 1 d . . .
H24 H 0.9787 0.0513 0.0028 0.095 Uiso 1 1 calc R . .
C25 C 0.5780(5) 0.2141(2) 0.1046(3) 0.0340(12) Uani 1 1 d . . .
H25 H 0.5750 0.1844 0.1444 0.041 Uiso 1 1 calc R . .
C26 C 0.5129(5) 0.2910(2) 0.0215(3) 0.0467(14) Uani 1 1 d . . .
H26 H 0.4591 0.3239 -0.0070 0.056 Uiso 1 1 calc R . .
C27 C 0.6472(5) 0.2682(2) 0.0119(3) 0.0450(13) Uani 1 1 d . . .
H27 H 0.7033 0.2831 -0.0246 0.054 Uiso 1 1 calc R . .
C28 C 0.0421(4) 0.2737(2) 0.1096(3) 0.0285(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.317(5) . ?
C1 N2 1.328(5) . ?
Cu1 N4 1.965(3) . ?
Cu1 N1 1.981(3) . ?
Cu1 O3 2.007(3) . ?
Cu1 O1 2.073(3) . ?
N1 C3 1.377(5) . ?
O1 C7 1.295(5) . ?
C2 C3 1.343(6) . ?
C2 N2 1.357(6) . ?
Cu2 N5 1.962(3) . ?
Cu2 N7 1.970(3) . ?
Cu2 O7 2.022(3) 1_655 ?
Cu2 O9 2.056(3) . ?
Cu2 O6 2.309(3) . ?
O2 C7 1.225(5) . ?
N3 C4 1.323(5) . ?
N3 C5 1.358(6) . ?
O3 C14 1.278(5) . ?
C4 N4 1.314(5) . ?
N4 C6 1.374(6) . ?
O4 C14 1.239(5) . ?
C5 C6 1.343(6) . ?
N5 C25 1.317(5) . ?
N5 C27 1.368(5) . ?
O5 C21 1.255(5) . ?
N6 C25 1.325(5) . ?
N6 C26 1.348(6) . ?
O6 C21 1.255(5) . ?
C7 C8 1.495(6) . ?
N7 C22 1.310(5) . ?
N7 C24 1.365(6) . ?
O7 C28 1.275(5) . ?
O7 Cu2 2.022(3) 1_455 ?
C8 C13 1.372(6) . ?
C8 C9 1.405(5) . ?
N8 C22 1.322(5) . ?
N8 C23 1.352(6) . ?
O8 C28 1.251(5) . ?
C9 C10 1.379(6) . ?
C9 C28 1.500(6) . ?
C10 C11 1.377(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.380(6) . ?
C14 C15 1.504(6) . ?
C15 C16 1.377(6) . ?
C15 C20 1.416(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.381(7) . ?
C18 C19 1.383(6) . ?
C19 C20 1.388(6) . ?
C20 C21 1.509(6) . ?
C23 C24 1.356(7) . ?
C26 C27 1.345(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.8(4) . . ?
N4 Cu1 N1 172.59(15) . . ?
N4 Cu1 O3 90.13(14) . . ?
N1 Cu1 O3 91.45(13) . . ?
N4 Cu1 O1 87.96(13) . . ?
N1 Cu1 O1 89.97(13) . . ?
O3 Cu1 O1 175.81(12) . . ?
C1 N1 C3 104.8(4) . . ?
C1 N1 Cu1 125.6(3) . . ?
C3 N1 Cu1 128.2(3) . . ?
C7 O1 Cu1 106.3(3) . . ?
C3 C2 N2 106.4(4) . . ?
N5 Cu2 N7 176.76(15) . . ?
N5 Cu2 O7 89.72(13) . 1_655 ?
N7 Cu2 O7 93.14(13) . 1_655 ?
N5 Cu2 O9 89.27(14) . . ?
N7 Cu2 O9 87.50(14) . . ?
O7 Cu2 O9 148.95(14) 1_655 . ?
N5 Cu2 O6 92.94(13) . . ?
N7 Cu2 O6 87.94(13) . . ?
O7 Cu2 O6 102.83(11) 1_655 . ?
O9 Cu2 O6 108.21(13) . . ?
C1 N2 C2 107.4(4) . . ?
C2 C3 N1 109.6(4) . . ?
C4 N3 C5 108.1(4) . . ?
C14 O3 Cu1 110.4(3) . . ?
N4 C4 N3 111.2(4) . . ?
C4 N4 C6 105.2(4) . . ?
C4 N4 Cu1 127.0(3) . . ?
C6 N4 Cu1 127.5(3) . . ?
C6 C5 N3 105.7(4) . . ?
C25 N5 C27 105.6(4) . . ?
C25 N5 Cu2 128.4(3) . . ?
C27 N5 Cu2 126.0(3) . . ?
C5 C6 N4 109.8(5) . . ?
C25 N6 C26 108.2(4) . . ?
C21 O6 Cu2 140.4(3) . . ?
O2 C7 O1 122.5(4) . . ?
O2 C7 C8 120.0(4) . . ?
O1 C7 C8 117.5(4) . . ?
C22 N7 C24 105.5(4) . . ?
C22 N7 Cu2 128.5(3) . . ?
C24 N7 Cu2 126.0(3) . . ?
C28 O7 Cu2 107.7(3) . 1_455 ?
C13 C8 C9 119.8(4) . . ?
C13 C8 C7 119.8(4) . . ?
C9 C8 C7 120.3(4) . . ?
C22 N8 C23 107.6(4) . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 C28 117.6(4) . . ?
C8 C9 C28 124.2(4) . . ?
C11 C10 C9 121.5(5) . . ?
C10 C11 C12 120.4(5) . . ?
C11 C12 C13 118.6(5) . . ?
C8 C13 C12 121.7(5) . . ?
O4 C14 O3 124.0(4) . . ?
O4 C14 C15 118.7(4) . . ?
O3 C14 C15 117.3(4) . . ?
C16 C15 C20 119.1(4) . . ?
C16 C15 C14 121.2(4) . . ?
C20 C15 C14 119.5(4) . . ?
C15 C16 C17 121.2(5) . . ?
C18 C17 C16 120.1(5) . . ?
C17 C18 C19 119.2(5) . . ?
C18 C19 C20 121.6(5) . . ?
C19 C20 C15 118.7(4) . . ?
C19 C20 C21 118.2(4) . . ?
C15 C20 C21 122.9(4) . . ?
O6 C21 O5 126.2(4) . . ?
O6 C21 C20 116.2(4) . . ?
O5 C21 C20 117.6(4) . . ?
N7 C22 N8 111.7(4) . . ?
N8 C23 C24 106.1(5) . . ?
C23 C24 N7 109.1(4) . . ?
N5 C25 N6 110.7(4) . . ?
C27 C26 N6 106.2(4) . . ?
C26 C27 N5 109.3(4) . . ?
O8 C28 O7 123.5(4) . . ?
O8 C28 C9 119.2(4) . . ?
O7 C28 C9 117.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 972840'
#######################################################################
#
#                 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_Complex3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Cu N8 O8'
_chemical_formula_sum            'C38 H34 Cu N8 O8'
_chemical_formula_weight         794.28

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'
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                   8.5178(13)
_cell_length_b                   26.117(4)
_cell_length_c                   9.9434(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.233(10)
_cell_angle_gamma                90.00
_cell_volume                     1806.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    0.670
_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      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  '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            14930
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3210
_reflns_number_gt                2035
_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. As because of poor wR2 and R value,we recrystallized and remounted for new data collection but we did not get improved data.

DFIX 2.460 0.02 O2 CU1
DFIX 1.20 0.02 O4 C18 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+50.0200P] 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         3210
_refine_ls_number_parameters     251
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.1598
_refine_ls_wR_factor_ref         0.3781
_refine_ls_wR_factor_gt          0.3678
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.992(3) 0.9519(5) -0.2749(18) 0.049(4) Uani 1 1 d . . .
H1 H 0.9814 0.9839 -0.3204 0.058 Uiso 1 1 calc R . .
Cu1 Cu 1.0000 1.0000 0.0000 0.0370(7) Uani 1 2 d SD . .
N1 N 1.0047(19) 0.9448(4) -0.1380(13) 0.039(3) Uani 1 1 d . . .
O1 O 0.9319(19) 0.9242(4) 0.3592(13) 0.060(3) Uani 1 1 d . . .
C2 C 1.008(3) 0.8696(5) -0.2424(19) 0.061(5) Uani 1 1 d . . .
H2 H 1.0125 0.8346 -0.2577 0.073 Uiso 1 1 calc R . .
N2 N 0.996(2) 0.9076(4) -0.3413(16) 0.054(4) Uani 1 1 d . . .
H2A H 0.9913 0.9040 -0.4294 0.065 Uiso 1 1 calc R . .
O2 O 0.9986(18) 0.9324(4) 0.1726(12) 0.053(3) Uani 1 1 d D . .
C3 C 1.011(3) 0.8921(5) -0.1162(18) 0.048(4) Uani 1 1 d . . .
H3 H 1.0172 0.8751 -0.0311 0.057 Uiso 1 1 calc R . .
N3 N 0.7106(18) 1.0002(4) -0.1435(14) 0.040(3) Uani 1 1 d . . .
O3 O 0.7340(19) 0.8386(5) 0.1099(14) 0.068(3) Uani 1 1 d . . .
C4 C 0.580(3) 1.0335(6) -0.146(2) 0.061(5) Uani 1 1 d . . .
H4 H 0.6172 1.0615 -0.0756 0.074 Uiso 1 1 calc R . .
N4 N 0.409(2) 1.0217(5) -0.2528(18) 0.059(4) Uani 1 1 d . . .
H4A H 0.3096 1.0379 -0.2728 0.070 Uiso 1 1 calc R . .
O4 O 0.593(2) 0.8462(7) 0.252(2) 0.113(6) Uani 1 1 d D . .
C5 C 0.406(3) 0.9788(6) -0.332(2) 0.057(4) Uani 1 1 d . . .
H5 H 0.2977 0.9619 -0.4173 0.068 Uiso 1 1 calc R . .
C6 C 0.582(3) 0.9662(7) -0.268(2) 0.064(5) Uani 1 1 d . . .
H6 H 0.6189 0.9379 -0.3002 0.077 Uiso 1 1 calc R . .
C7 C 1.007(2) 0.9105(5) 0.2874(16) 0.039(3) Uani 1 1 d . . .
C8 C 1.145(2) 0.8648(6) 0.3656(19) 0.048(4) Uani 1 1 d . . .
C9 C 1.320(3) 0.8664(9) 0.397(2) 0.092(8) Uani 1 1 d . . .
H9 H 1.3406 0.8911 0.3409 0.111 Uiso 1 1 calc R . .
C10 C 1.471(3) 0.8353(9) 0.501(3) 0.082(6) Uani 1 1 d . . .
H10 H 1.5943 0.8429 0.5316 0.099 Uiso 1 1 calc R . .
C11 C 1.439(3) 0.7938(11) 0.560(3) 0.101(9) Uani 1 1 d . . .
H11 H 1.5365 0.7701 0.6219 0.121 Uiso 1 1 calc R . .
C12 C 1.239(3) 0.7853(8) 0.523(2) 0.071(5) Uani 1 1 d . . .
C13 C 1.101(3) 0.8203(6) 0.428(2) 0.060(5) Uani 1 1 d . . .
C14 C 1.201(4) 0.7458(9) 0.598(2) 0.084(7) Uani 1 1 d . . .
H14 H 1.3035 0.7257 0.6772 0.101 Uiso 1 1 calc R . .
C15 C 1.031(4) 0.7359(7) 0.561(2) 0.079(7) Uani 1 1 d . . .
H15 H 1.0109 0.7087 0.6097 0.095 Uiso 1 1 calc R . .
C16 C 0.882(3) 0.7671(7) 0.449(2) 0.069(5) Uani 1 1 d . . .
H16 H 0.7594 0.7598 0.4190 0.083 Uiso 1 1 calc R . .
C17 C 0.909(3) 0.8097(6) 0.376(2) 0.060(5) Uani 1 1 d . . .
C18 C 0.730(3) 0.8335(8) 0.246(2) 0.072(5) Uani 1 1 d D . .
C19 C 0.556(3) 0.8568(11) -0.025(3) 0.114(10) Uani 1 1 d . . .
H19A H 0.4664 0.8290 -0.0751 0.171 Uiso 1 1 calc R . .
H19B H 0.5726 0.8717 -0.1046 0.171 Uiso 1 1 calc R . .
H19C H 0.5076 0.8823 0.0116 0.171 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(16) . ?
C1 N2 1.342(16) . ?
C1 H1 0.9300 . ?
Cu1 N1 2.006(10) 3_775 ?
Cu1 N1 2.006(10) . ?
Cu1 N3 2.014(12) 3_775 ?
Cu1 N3 2.014(12) . ?
Cu1 O2 2.468(8) . ?
N1 C3 1.390(16) . ?
O1 C7 1.256(16) . ?
C2 N2 1.359(18) . ?
C2 C3 1.370(19) . ?
C2 H2 0.9300 . ?
N2 H2A 0.8600 . ?
O2 C7 1.241(14) . ?
C3 H3 0.9300 . ?
N3 C6 1.399(19) . ?
N3 C4 1.400(19) . ?
O3 C18 1.38(2) . ?
O3 C19 1.41(2) . ?
C4 N4 1.25(2) . ?
C4 H4 0.9300 . ?
N4 C5 1.363(19) . ?
N4 H4A 0.8600 . ?
O4 C18 1.244(16) . ?
C5 C6 1.29(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.53(2) . ?
C8 C9 1.34(3) . ?
C8 C13 1.47(2) . ?
C9 C10 1.36(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.33(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.54(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.35(2) . ?
C12 C14 1.41(3) . ?
C13 C17 1.43(3) . ?
C14 C15 1.30(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.42(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.45(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 112.2(12) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
N1 Cu1 N1 180.0(8) 3_775 . ?
N1 Cu1 N3 90.9(5) 3_775 3_775 ?
N1 Cu1 N3 89.1(5) . 3_775 ?
N1 Cu1 N3 89.1(5) 3_775 . ?
N1 Cu1 N3 90.9(5) . . ?
N3 Cu1 N3 179.998(2) 3_775 . ?
N1 Cu1 O2 91.6(4) 3_775 . ?
N1 Cu1 O2 88.4(4) . . ?
N3 Cu1 O2 90.0(4) 3_775 . ?
N3 Cu1 O2 90.0(4) . . ?
C1 N1 C3 105.8(11) . . ?
C1 N1 Cu1 125.8(9) . . ?
C3 N1 Cu1 128.3(9) . . ?
N2 C2 C3 107.6(12) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C1 N2 C2 106.7(11) . . ?
C1 N2 H2A 126.7 . . ?
C2 N2 H2A 126.7 . . ?
C7 O2 Cu1 161.5(9) . . ?
C2 C3 N1 107.7(12) . . ?
C2 C3 H3 126.1 . . ?
N1 C3 H3 126.1 . . ?
C6 N3 C4 99.9(13) . . ?
C6 N3 Cu1 129.7(10) . . ?
C4 N3 Cu1 130.4(10) . . ?
C18 O3 C19 110.3(16) . . ?
N4 C4 N3 112.6(14) . . ?
N4 C4 H4 123.7 . . ?
N3 C4 H4 123.7 . . ?
C4 N4 C5 108.4(15) . . ?
C4 N4 H4A 125.8 . . ?
C5 N4 H4A 125.8 . . ?
C6 C5 N4 107.4(16) . . ?
C6 C5 H5 126.3 . . ?
N4 C5 H5 126.3 . . ?
C5 C6 N3 111.7(15) . . ?
C5 C6 H6 124.2 . . ?
N3 C6 H6 124.2 . . ?
O2 C7 O1 127.8(13) . . ?
O2 C7 C8 116.5(13) . . ?
O1 C7 C8 115.2(12) . . ?
C9 C8 C13 116.8(17) . . ?
C9 C8 C7 121.1(16) . . ?
C13 C8 C7 121.7(14) . . ?
C8 C9 C10 126(2) . . ?
C8 C9 H9 116.8 . . ?
C10 C9 H9 116.8 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C14 120(2) . . ?
C13 C12 C11 117.6(19) . . ?
C14 C12 C11 123(2) . . ?
C12 C13 C17 118.4(18) . . ?
C12 C13 C8 120.1(19) . . ?
C17 C13 C8 121.1(15) . . ?
C15 C14 C12 123(2) . . ?
C15 C14 H14 118.3 . . ?
C12 C14 H14 118.3 . . ?
C14 C15 C16 117.8(18) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C17 123(2) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C13 116.7(17) . . ?
C16 C17 C18 113.5(19) . . ?
C13 C17 C18 129.5(17) . . ?
O4 C18 O3 125.0(19) . . ?
O4 C18 C17 127.2(19) . . ?
O3 C18 C17 107.8(17) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C3 -2(2) . . . . ?
N2 C1 N1 Cu1 -178.8(11) . . . . ?
N1 Cu1 N1 C1 173(8) 3_775 . . . ?
N3 Cu1 N1 C1 -95.7(14) 3_775 . . . ?
N3 Cu1 N1 C1 84.3(14) . . . . ?
O2 Cu1 N1 C1 174.3(14) . . . . ?
N1 Cu1 N1 C3 -3(9) 3_775 . . . ?
N3 Cu1 N1 C3 88.1(14) 3_775 . . . ?
N3 Cu1 N1 C3 -91.9(14) . . . . ?
O2 Cu1 N1 C3 -1.9(14) . . . . ?
N1 C1 N2 C2 1(2) . . . . ?
C3 C2 N2 C1 0(2) . . . . ?
N1 Cu1 O2 C7 -10(4) 3_775 . . . ?
N1 Cu1 O2 C7 170(4) . . . . ?
N3 Cu1 O2 C7 81(4) 3_775 . . . ?
N3 Cu1 O2 C7 -99(4) . . . . ?
N2 C2 C3 N1 -1(2) . . . . ?
C1 N1 C3 C2 2(2) . . . . ?
Cu1 N1 C3 C2 178.6(12) . . . . ?
N1 Cu1 N3 C6 -170.0(14) 3_775 . . . ?
N1 Cu1 N3 C6 10.0(14) . . . . ?
N3 Cu1 N3 C6 -13(3) 3_775 . . . ?
O2 Cu1 N3 C6 -78.4(14) . . . . ?
N1 Cu1 N3 C4 8.6(14) 3_775 . . . ?
N1 Cu1 N3 C4 -171.4(14) . . . . ?
N3 Cu1 N3 C4 166(3) 3_775 . . . ?
O2 Cu1 N3 C4 100.3(14) . . . . ?
C6 N3 C4 N4 -1(2) . . . . ?
Cu1 N3 C4 N4 -179.8(12) . . . . ?
N3 C4 N4 C5 1(2) . . . . ?
C4 N4 C5 C6 0(2) . . . . ?
N4 C5 C6 N3 -1(2) . . . . ?
C4 N3 C6 C5 1(2) . . . . ?
Cu1 N3 C6 C5 179.8(12) . . . . ?
Cu1 O2 C7 O1 43(5) . . . . ?
Cu1 O2 C7 C8 -129(3) . . . . ?
O2 C7 C8 C9 42(2) . . . . ?
O1 C7 C8 C9 -130.9(17) . . . . ?
O2 C7 C8 C13 -145.5(15) . . . . ?
O1 C7 C8 C13 41(2) . . . . ?
C13 C8 C9 C10 -11(3) . . . . ?
C7 C8 C9 C10 162(2) . . . . ?
C8 C9 C10 C11 12(4) . . . . ?
C9 C10 C11 C12 -7(3) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10 C11 C12 C14 -172(2) . . . . ?
C14 C12 C13 C17 -14(3) . . . . ?
C11 C12 C13 C17 171.9(16) . . . . ?
C14 C12 C13 C8 173.0(16) . . . . ?
C11 C12 C13 C8 -1(3) . . . . ?
C9 C8 C13 C12 5(2) . . . . ?
C7 C8 C13 C12 -167.5(15) . . . . ?
C9 C8 C13 C17 -167.6(16) . . . . ?
C7 C8 C13 C17 20(2) . . . . ?
C13 C12 C14 C15 11(3) . . . . ?
C11 C12 C14 C15 -175(2) . . . . ?
C12 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C13 -2(3) . . . . ?
C15 C16 C17 C18 173.1(17) . . . . ?
C12 C13 C17 C16 10(2) . . . . ?
C8 C13 C17 C16 -177.3(15) . . . . ?
C12 C13 C17 C18 -164.2(18) . . . . ?
C8 C13 C17 C18 9(3) . . . . ?
C19 O3 C18 O4 -4(3) . . . . ?
C19 O3 C18 C17 174.1(18) . . . . ?
C16 C17 C18 O4 48(3) . . . . ?
C13 C17 C18 O4 -137(2) . . . . ?
C16 C17 C18 O3 -129.6(16) . . . . ?
C13 C17 C18 O3 45(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.201
_database_code_depnum_ccdc_archive 'CCDC 972843'
#######################################################################
#
#                 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_Complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cu2 N6 O12'
_chemical_formula_sum            'C36 H38 Cu2 N6 O12'
_chemical_formula_weight         873.80

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_space_group_name_Hall           '-P 2yn'
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                   11.9671(8)
_cell_length_b                   13.7220(6)
_cell_length_c                   12.2072(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.352(8)
_cell_angle_gamma                90.00
_cell_volume                     1853.97(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3227
_cell_measurement_theta_min      2.9630
_cell_measurement_theta_max      28.6790

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   'Face indexing'

_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  '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            8090
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3349
_reflns_number_gt                2768
_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. 

DFIX 0.84 0.02 H5B O5  O5 H5A
;

_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)+(0.0900P)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         3349
_refine_ls_number_parameters     264
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 1.0062(3) 0.0729(2) 0.7311(3) 0.0279(8) Uani 1 1 d . . .
Cu1 Cu 0.94055(4) 0.11320(3) 0.34378(4) 0.0280(2) Uani 1 1 d . . .
N1 N 0.7790(3) 0.11611(19) 0.2145(3) 0.0308(7) Uani 1 1 d . . .
O1 O 1.0704(2) 0.11410(17) 0.6859(2) 0.0337(6) Uani 1 1 d . . .
C2 C 0.9379(3) 0.1346(3) 0.7864(3) 0.0288(8) Uani 1 1 d . . .
H2 H 0.552(4) 0.211(3) 0.061(4) 0.045(12) Uiso 1 1 d . . .
N2 N 0.6073(3) 0.1719(3) 0.0869(4) 0.0514(10) Uani 1 1 d . . .
O2 O 0.9977(2) -0.01950(17) 0.7413(2) 0.0334(6) Uani 1 1 d . . .
C3 C 0.9531(4) 0.1141(3) 0.9014(4) 0.0412(10) Uani 1 1 d . . .
H3 H 0.9948 0.0579 0.9364 0.049 Uiso 1 1 calc R . .
N3 N 0.9910(3) 0.3951(2) 0.1938(4) 0.0465(9) Uani 1 1 d . . .
O3 O 0.8137(2) 0.08827(18) 0.5171(2) 0.0361(6) Uani 1 1 d . . .
C4 C 0.9084(5) 0.1740(3) 0.9679(4) 0.0530(12) Uani 1 1 d . . .
H4 H 0.9210 0.1582 1.0458 0.064 Uiso 1 1 calc R . .
O4 O 0.8987(2) 0.20585(17) 0.4480(2) 0.0325(6) Uani 1 1 d . . .
C5 C 0.8461(5) 0.2560(3) 0.9170(4) 0.0500(11) Uani 1 1 d . . .
H5 H 0.8160 0.2961 0.9607 0.060 Uiso 1 1 calc R . .
H5A H 1.123(4) 0.038(2) 0.478(4) 0.048(13) Uiso 1 1 d D . .
O5 O 1.0947(2) 0.0917(2) 0.4802(2) 0.0340(6) Uani 1 1 d D . .
H5B H 1.0826 0.0938 0.5419 0.051 Uiso 1 1 calc RD . .
C6 C 0.8263(3) 0.2811(3) 0.7986(3) 0.0383(9) Uani 1 1 d . . .
O6 O 1.0072(3) 0.2443(2) 0.2718(3) 0.0550(8) Uani 1 1 d . . .
C7 C 0.8686(3) 0.2190(2) 0.7294(3) 0.0291(8) Uani 1 1 d . . .
C8 C 0.7629(4) 0.3679(3) 0.7473(4) 0.0451(11) Uani 1 1 d . . .
H8 H 0.7335 0.4079 0.7918 0.054 Uiso 1 1 calc R . .
C9 C 0.7447(4) 0.3929(3) 0.6348(4) 0.0505(12) Uani 1 1 d . . .
H9 H 0.7083 0.4520 0.6042 0.061 Uiso 1 1 calc R . .
C10 C 0.7807(4) 0.3298(3) 0.5643(4) 0.0434(10) Uani 1 1 d . . .
H10 H 0.7656 0.3470 0.4862 0.052 Uiso 1 1 calc R . .
C11 C 0.8377(3) 0.2433(2) 0.6074(3) 0.0302(8) Uani 1 1 d . . .
C12 C 0.8517(3) 0.1718(2) 0.5193(3) 0.0279(8) Uani 1 1 d . . .
C13 C 0.9607(5) 0.3213(4) 0.2498(4) 0.0543(12) Uani 1 1 d . . .
H13 H 0.8966 0.3323 0.2735 0.065 Uiso 1 1 calc R . .
C14 C 0.9271(6) 0.4866(4) 0.1753(7) 0.091(2) Uani 1 1 d . . .
H14A H 0.8648 0.4826 0.2066 0.136 Uiso 1 1 calc R . .
H14B H 0.8915 0.5004 0.0920 0.136 Uiso 1 1 calc R . .
H14C H 0.9826 0.5377 0.2149 0.136 Uiso 1 1 calc R . .
C15 C 1.0865(6) 0.3852(4) 0.1545(6) 0.0773(19) Uani 1 1 d . . .
H15A H 1.1530 0.4252 0.2021 0.116 Uiso 1 1 calc R . .
H15B H 1.0599 0.4053 0.0732 0.116 Uiso 1 1 calc R . .
H15C H 1.1117 0.3183 0.1613 0.116 Uiso 1 1 calc R . .
C16 C 0.6970(4) 0.1867(3) 0.1910(4) 0.0443(10) Uani 1 1 d . . .
H16 H 0.7017 0.2393 0.2406 0.053 Uiso 1 1 calc R . .
C17 C 0.7363(4) 0.0544(3) 0.1198(4) 0.0473(11) Uani 1 1 d . . .
H17 H 0.7745 -0.0025 0.1112 0.057 Uiso 1 1 calc R . .
C18 C 0.6304(4) 0.0881(4) 0.0404(4) 0.0571(13) Uani 1 1 d . . .
H18 H 0.5829 0.0596 -0.0315 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.240(4) . ?
C1 O2 1.281(4) . ?
C1 C2 1.502(5) . ?
Cu1 O2 1.965(3) 3_756 ?
Cu1 N1 1.977(3) . ?
Cu1 O5 1.982(3) . ?
Cu1 O4 1.993(2) . ?
Cu1 O6 2.275(3) . ?
N1 C16 1.330(5) . ?
N1 C17 1.366(5) . ?
C2 C3 1.374(6) . ?
C2 C7 1.441(5) . ?
N2 C16 1.331(5) . ?
N2 C18 1.357(6) . ?
O2 Cu1 1.965(3) 3_756 ?
C3 C4 1.397(6) . ?
N3 C13 1.345(6) . ?
N3 C15 1.404(7) . ?
N3 C14 1.443(6) . ?
O3 C12 1.230(4) . ?
C4 C5 1.362(6) . ?
O4 C12 1.289(4) . ?
C5 C6 1.415(6) . ?
C6 C7 1.422(5) . ?
C6 C8 1.423(5) . ?
O6 C13 1.177(6) . ?
C7 C11 1.431(5) . ?
C8 C9 1.351(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.370(5) . ?
C11 C12 1.511(5) . ?
C17 C18 1.351(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 116.0(3) . . ?
O2 Cu1 N1 92.35(11) 3_756 . ?
O2 Cu1 O5 85.98(11) 3_756 . ?
N1 Cu1 O5 171.50(11) . . ?
O2 Cu1 O4 172.43(10) 3_756 . ?
N1 Cu1 O4 95.17(11) . . ?
O5 Cu1 O4 86.46(11) . . ?
O2 Cu1 O6 93.18(11) 3_756 . ?
N1 Cu1 O6 93.17(12) . . ?
O5 Cu1 O6 95.24(11) . . ?
O4 Cu1 O6 87.30(11) . . ?
C16 N1 C17 105.1(3) . . ?
C16 N1 Cu1 127.2(3) . . ?
C17 N1 Cu1 126.9(3) . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 117.4(3) . . ?
C7 C2 C1 123.2(3) . . ?
C16 N2 C18 108.1(4) . . ?
C1 O2 Cu1 122.5(2) . 3_756 ?
C2 C3 C4 122.9(4) . . ?
C13 N3 C15 120.8(4) . . ?
C13 N3 C14 120.4(5) . . ?
C15 N3 C14 118.8(4) . . ?
C5 C4 C3 119.0(4) . . ?
C12 O4 Cu1 118.7(2) . . ?
C4 C5 C6 121.2(4) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 C8 120.5(4) . . ?
C7 C6 C8 119.4(4) . . ?
C13 O6 Cu1 126.4(3) . . ?
C6 C7 C11 118.0(3) . . ?
C6 C7 C2 117.7(3) . . ?
C11 C7 C2 124.3(3) . . ?
C9 C8 C6 120.8(4) . . ?
C8 C9 C10 120.0(4) . . ?
C11 C10 C9 121.6(4) . . ?
C10 C11 C7 119.7(3) . . ?
C10 C11 C12 117.6(3) . . ?
C7 C11 C12 122.3(3) . . ?
O3 C12 O4 125.1(3) . . ?
O3 C12 C11 118.7(3) . . ?
O4 C12 C11 116.1(3) . . ?
O6 C13 N3 126.6(5) . . ?
N1 C16 N2 110.8(4) . . ?
C18 C17 N1 110.0(4) . . ?
C17 C18 N2 105.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 972839'
#######################################################################
#
#                 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         'C36 H30 Cu N4 O8'
_chemical_formula_sum            'C36 H30 Cu N4 O8'
_chemical_formula_weight         710.18

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'

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                   8.077(2)
_cell_length_b                   12.926(3)
_cell_length_c                   17.252(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.682(10)
_cell_angle_gamma                90.00
_cell_volume                     1636.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             734
_exptl_absorpt_coefficient_mu    0.727
_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      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  '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            15713
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         25.24
_reflns_number_total             2939
_reflns_number_gt                2423
_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)+(0.0700P)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         2939
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2676(3) 0.44622(16) 0.42983(14) 0.0480(5) Uani 1 1 d . . .
H1 H 1.3055 0.3868 0.4630 0.058 Uiso 1 1 calc R . .
Cu1 Cu 1.0000 0.5000 0.5000 0.03358(15) Uani 1 2 d S . .
N1 N 1.1309(3) 0.50440(10) 0.42528(12) 0.0392(4) Uani 1 1 d . . .
O1 O 0.92798(17) 0.35334(9) 0.46724(8) 0.0365(3) Uani 1 1 d . . .
C2 C 1.2541(4) 0.56920(18) 0.34244(18) 0.0626(6) Uani 1 1 d . . .
H2 H 1.2772 0.6114 0.3044 0.075 Uiso 1 1 calc R . .
N2 N 1.3461(3) 0.48315(15) 0.38048(14) 0.0516(5) Uani 1 1 d . . .
H2A H 1.4378 0.4569 0.3744 0.062 Uiso 1 1 d R . .
O2 O 0.68461(17) 0.44080(10) 0.38247(9) 0.0441(4) Uani 1 1 d . . .
C3 C 1.1224(3) 0.58243(17) 0.37003(16) 0.0559(6) Uani 1 1 d . . .
H3 H 1.0384 0.6363 0.3540 0.067 Uiso 1 1 calc R . .
O3 O 1.0327(2) 0.12783(12) 0.43201(11) 0.0544(4) Uani 1 1 d . . .
C4 C 0.7657(2) 0.35695(13) 0.41091(12) 0.0332(4) Uani 1 1 d . . .
O4 O 1.2686(2) 0.18702(16) 0.54714(12) 0.0750(5) Uani 1 1 d . . .
C5 C 0.6656(2) 0.25776(14) 0.37512(12) 0.0341(4) Uani 1 1 d . . .
C6 C 0.5400(3) 0.25858(16) 0.28950(13) 0.0440(5) Uani 1 1 d . . .
H6 H 0.5208 0.3197 0.2585 0.053 Uiso 1 1 calc R . .
C7 C 0.4442(3) 0.17140(17) 0.24982(14) 0.0503(5) Uani 1 1 d . . .
H7 H 0.3639 0.1731 0.1924 0.060 Uiso 1 1 calc R . .
C8 C 0.4691(3) 0.08169(17) 0.29644(14) 0.0518(6) Uani 1 1 d . . .
H8 H 0.4059 0.0220 0.2704 0.062 Uiso 1 1 calc R . .
C9 C 0.5877(3) 0.08016(15) 0.38178(14) 0.0469(5) Uani 1 1 d . . .
H9 H 0.6004 0.0194 0.4127 0.056 Uiso 1 1 calc R . .
C10 C 0.8001(3) 0.15894(13) 0.51763(13) 0.0380(5) Uani 1 1 d . . .
C11 C 0.7036(3) 0.15650(17) 0.56869(15) 0.0519(5) Uani 1 1 d . . .
H11 H 0.5772 0.1619 0.5430 0.062 Uiso 1 1 calc R . .
C12 C 0.7911(4) 0.14625(19) 0.65647(17) 0.0642(7) Uani 1 1 d . . .
H12 H 0.7236 0.1459 0.6889 0.077 Uiso 1 1 calc R . .
C13 C 0.9772(4) 0.13667(19) 0.69574(17) 0.0648(7) Uani 1 1 d . . .
H13 H 1.0361 0.1287 0.7546 0.078 Uiso 1 1 calc R . .
C14 C 1.0762(3) 0.13893(16) 0.64706(15) 0.0580(6) Uani 1 1 d . . .
H14 H 1.2023 0.1325 0.6737 0.070 Uiso 1 1 calc R . .
C15 C 0.9908(3) 0.15076(15) 0.55850(13) 0.0417(5) Uani 1 1 d . . .
C16 C 1.1120(3) 0.15816(16) 0.51314(15) 0.0489(6) Uani 1 1 d . . .
C17 C 1.1395(4) 0.1358(2) 0.3830(2) 0.0772(8) Uani 1 1 d . . .
H17A H 1.2555 0.1031 0.4134 0.116 Uiso 1 1 calc R . .
H17B H 1.1576 0.2074 0.3739 0.116 Uiso 1 1 calc R . .
H17C H 1.0764 0.1022 0.3289 0.116 Uiso 1 1 calc R . .
C18 C 0.6897(2) 0.16727(14) 0.42334(13) 0.0351(4) 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 1.311(3) . ?
C1 N2 1.343(3) . ?
C1 H1 0.9300 . ?
Cu1 N1 1.9799(19) 3_766 ?
Cu1 N1 1.9800(19) . ?
Cu1 O1 1.9943(12) . ?
Cu1 O1 1.9943(12) 3_766 ?
N1 C3 1.370(3) . ?
O1 C4 1.265(2) . ?
C2 C3 1.345(3) . ?
C2 N2 1.346(3) . ?
C2 H2 0.9300 . ?
N2 H2A 0.8600 . ?
O2 C4 1.256(2) . ?
C3 H3 0.9300 . ?
O3 C16 1.332(3) . ?
O3 C17 1.442(3) . ?
C4 C5 1.504(3) . ?
O4 C16 1.210(3) . ?
C5 C6 1.400(3) . ?
C5 C18 1.401(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9300 . ?
C9 C18 1.403(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(3) . ?
C10 C15 1.404(3) . ?
C10 C18 1.497(3) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.51(19) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 Cu1 N1 180.00(6) 3_766 . ?
N1 Cu1 O1 89.16(6) 3_766 . ?
N1 Cu1 O1 90.84(6) . . ?
N1 Cu1 O1 90.84(6) 3_766 3_766 ?
N1 Cu1 O1 89.16(6) . 3_766 ?
O1 Cu1 O1 180.00(7) . 3_766 ?
C1 N1 C3 105.07(19) . . ?
C1 N1 Cu1 127.59(15) . . ?
C3 N1 Cu1 126.10(14) . . ?
C4 O1 Cu1 105.58(11) . . ?
C3 C2 N2 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C1 N2 C2 107.0(2) . . ?
C1 N2 H2A 126.5 . . ?
C2 N2 H2A 126.5 . . ?
C2 C3 N1 109.6(2) . . ?
C2 C3 H3 125.2 . . ?
N1 C3 H3 125.2 . . ?
C16 O3 C17 116.94(19) . . ?
O2 C4 O1 122.43(16) . . ?
O2 C4 C5 118.15(16) . . ?
O1 C4 C5 119.40(15) . . ?
C6 C5 C18 119.52(17) . . ?
C6 C5 C4 117.08(17) . . ?
C18 C5 C4 123.38(16) . . ?
C7 C6 C5 121.85(19) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 118.96(19) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 120.11(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C18 122.1(2) . . ?
C8 C9 H9 119.0 . . ?
C18 C9 H9 119.0 . . ?
C11 C10 C15 117.7(2) . . ?
C11 C10 C18 116.73(17) . . ?
C15 C10 C18 125.57(19) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 C16 116.65(19) . . ?
C10 C15 C16 123.68(19) . . ?
O4 C16 O3 123.1(2) . . ?
O4 C16 C15 123.3(2) . . ?
O3 C16 C15 113.60(17) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C9 117.40(17) . . ?
C5 C18 C10 125.26(16) . . ?
C9 C18 C10 117.00(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C3 0.0(2) . . . . ?
N2 C1 N1 Cu1 -167.75(14) . . . . ?
N1 Cu1 N1 C1 -171(10) 3_766 . . . ?
O1 Cu1 N1 C1 -59.80(18) . . . . ?
O1 Cu1 N1 C1 120.20(18) 3_766 . . . ?
N1 Cu1 N1 C3 24(10) 3_766 . . . ?
O1 Cu1 N1 C3 134.89(19) . . . . ?
O1 Cu1 N1 C3 -45.11(19) 3_766 . . . ?
N1 Cu1 O1 C4 80.53(13) 3_766 . . . ?
N1 Cu1 O1 C4 -99.46(13) . . . . ?
O1 Cu1 O1 C4 112(23) 3_766 . . . ?
N1 C1 N2 C2 -0.1(3) . . . . ?
C3 C2 N2 C1 0.2(3) . . . . ?
N2 C2 C3 N1 -0.2(3) . . . . ?
C1 N1 C3 C2 0.1(3) . . . . ?
Cu1 N1 C3 C2 168.14(17) . . . . ?
Cu1 O1 C4 O2 4.0(2) . . . . ?
Cu1 O1 C4 C5 -176.96(14) . . . . ?
O2 C4 C5 C6 32.3(3) . . . . ?
O1 C4 C5 C6 -146.80(19) . . . . ?
O2 C4 C5 C18 -146.47(19) . . . . ?
O1 C4 C5 C18 34.5(3) . . . . ?
C18 C5 C6 C7 -2.8(3) . . . . ?
C4 C5 C6 C7 178.44(19) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C18 -1.7(3) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C18 C10 C11 C12 178.30(19) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C10 -1.0(3) . . . . ?
C13 C14 C15 C16 176.6(2) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C18 C10 C15 C14 -177.21(18) . . . . ?
C11 C10 C15 C16 -176.40(18) . . . . ?
C18 C10 C15 C16 5.4(3) . . . . ?
C17 O3 C16 O4 -3.3(3) . . . . ?
C17 O3 C16 C15 178.10(19) . . . . ?
C14 C15 C16 O4 -24.3(3) . . . . ?
C10 C15 C16 O4 153.2(2) . . . . ?
C14 C15 C16 O3 154.33(18) . . . . ?
C10 C15 C16 O3 -28.2(3) . . . . ?
C6 C5 C18 C9 1.4(3) . . . . ?
C4 C5 C18 C9 -179.86(18) . . . . ?
C6 C5 C18 C10 -171.64(19) . . . . ?
C4 C5 C18 C10 7.1(3) . . . . ?
C8 C9 C18 C5 0.8(3) . . . . ?
C8 C9 C18 C10 174.4(2) . . . . ?
C11 C10 C18 C5 102.4(2) . . . . ?
C15 C10 C18 C5 -79.3(3) . . . . ?
C11 C10 C18 C9 -70.7(2) . . . . ?
C15 C10 C18 C9 107.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 972842'
