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

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

data_p1
_database_code_depnum_ccdc_archive 'CCDC 1032450'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H15 Cu N2 O4'
_chemical_formula_sum            'C11 H15 Cu N2 O4'
_chemical_formula_weight         302.79
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.744(6)
_cell_length_b                   12.830(4)
_cell_length_c                   8.896(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.181(5)
_cell_angle_gamma                90.00
_cell_volume                     2591.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1156
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.433
_cell_measurement_theta_min      2.890
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1637
_reflns_number_total             2271
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1039
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.29895(2) 0.72442(4) 0.43858(6) 0.01753(18) Uani 1 1 d . . .
O1 O 0.26955(13) 0.5783(2) 0.4441(4) 0.0325(8) Uani 1 1 d . . .
O4 O 0.25224(12) 0.2579(2) 0.7474(3) 0.0264(7) Uani 1 1 d . . .
O3 O 0.16944(12) 0.2113(2) 0.8516(3) 0.0320(8) Uani 1 1 d . . .
N1 N 0.37778(13) 0.6781(2) 0.3311(4) 0.0180(7) Uani 1 1 d . . .
N2 N 0.37534(14) 0.5876(2) 0.2544(4) 0.0233(8) Uani 1 1 d . . .
H2 H 0.3434 0.5528 0.2357 0.028 Uiso 1 1 calc R . .
C3 C 0.46774(16) 0.6341(3) 0.2590(5) 0.0178(9) Uani 1 1 d . . .
C6 C 0.22049(18) 0.5574(3) 0.4965(5) 0.0199(9) Uani 1 1 d . . .
C4 C 0.42838(17) 0.5577(3) 0.2104(5) 0.0205(9) Uani 1 1 d . . .
C2 C 0.43374(16) 0.7076(3) 0.3333(4) 0.0152(9) Uani 1 1 d . . .
C1 C 0.45391(19) 0.8046(3) 0.4149(6) 0.0326(12) Uani 1 1 d . . .
H1A H 0.4464 0.8640 0.3512 0.049 Uiso 1 1 calc R . .
H1B H 0.4954 0.7997 0.4409 0.049 Uiso 1 1 calc R . .
H1C H 0.4329 0.8120 0.5049 0.049 Uiso 1 1 calc R . .
C5 C 0.4363(2) 0.4593(4) 0.1241(6) 0.0436(14) Uani 1 1 d . . .
H5A H 0.4257 0.4008 0.1842 0.065 Uiso 1 1 calc R . .
H5B H 0.4767 0.4529 0.0995 0.065 Uiso 1 1 calc R . .
H5C H 0.4115 0.4609 0.0331 0.065 Uiso 1 1 calc R . .
C7 C 0.19983(17) 0.4460(3) 0.4898(5) 0.0225(10) Uani 1 1 d . . .
H7A H 0.2324 0.4013 0.5229 0.027 Uiso 1 1 calc R . .
H7B H 0.1891 0.4286 0.3857 0.027 Uiso 1 1 calc R . .
C11 C 0.19898(17) 0.2311(3) 0.7393(5) 0.0190(9) Uani 1 1 d . . .
C10 C 0.16728(17) 0.2243(3) 0.5862(5) 0.0210(9) Uani 1 1 d . . .
H10A H 0.1474 0.1575 0.5766 0.025 Uiso 1 1 calc R . .
H10B H 0.1959 0.2278 0.5094 0.025 Uiso 1 1 calc R . .
C9 C 0.12214(17) 0.3116(3) 0.5594(5) 0.0240(10) Uani 1 1 d . . .
H9A H 0.0905 0.3015 0.6266 0.029 Uiso 1 1 calc R . .
H9B H 0.1054 0.3064 0.4570 0.029 Uiso 1 1 calc R . .
C8 C 0.14766(18) 0.4218(3) 0.5842(5) 0.0254(10) Uani 1 1 d . . .
H8A H 0.1168 0.4724 0.5607 0.031 Uiso 1 1 calc R . .
H8B H 0.1599 0.4299 0.6897 0.031 Uiso 1 1 calc R . .
O2 O 0.18716(12) 0.6246(2) 0.5515(3) 0.0274(7) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6179(10) 7_566 ?
Cu1 O1 1.992(3) . ?
Cu1 O4 1.968(3) 6_565 ?
Cu1 O3 1.970(3) 4_556 ?
Cu1 N1 2.161(3) . ?
Cu1 O2 1.964(3) 7_566 ?
O1 C6 1.262(5) . ?
O4 Cu1 1.968(3) 6_566 ?
O4 C11 1.257(5) . ?
O3 Cu1 1.970(3) 4_546 ?
O3 C11 1.260(5) . ?
N1 N2 1.347(4) . ?
N1 C2 1.327(5) . ?
N2 C4 1.345(5) . ?
C3 C3 1.485(7) 2_655 ?
C3 C4 1.381(5) . ?
C3 C2 1.408(5) . ?
C6 C7 1.505(5) . ?
C6 O2 1.264(4) . ?
C4 C5 1.494(5) . ?
C2 C1 1.499(5) . ?
C7 C8 1.523(5) . ?
C11 C10 1.508(5) . ?
C10 C9 1.529(5) . ?
C9 C8 1.540(5) . ?
O2 Cu1 1.964(3) 7_566 ?

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 Cu1 86.06(8) . 7_566 ?
O1 Cu1 N1 92.29(12) . . ?
O4 Cu1 Cu1 84.31(8) 6_565 7_566 ?
O4 Cu1 O1 87.94(13) 6_565 . ?
O4 Cu1 O3 168.51(11) 6_565 4_556 ?
O4 Cu1 N1 94.06(12) 6_565 . ?
O3 Cu1 Cu1 84.26(8) 4_556 7_566 ?
O3 Cu1 O1 90.11(13) 4_556 . ?
O3 Cu1 N1 97.33(12) 4_556 . ?
N1 Cu1 Cu1 177.72(9) . 7_566 ?
O2 Cu1 Cu1 82.66(8) 7_566 7_566 ?
O2 Cu1 O1 168.69(11) 7_566 . ?
O2 Cu1 O4 90.15(12) 7_566 6_565 ?
O2 Cu1 O3 89.55(13) 7_566 4_556 ?
O2 Cu1 N1 98.97(11) 7_566 . ?
C6 O1 Cu1 120.9(3) . . ?
C11 O4 Cu1 123.6(3) . 6_566 ?
C11 O3 Cu1 123.5(3) . 4_546 ?
N2 N1 Cu1 116.7(2) . . ?
C2 N1 Cu1 137.2(3) . . ?
C2 N1 N2 105.4(3) . . ?
C4 N2 N1 112.4(3) . . ?
C4 C3 C3 126.4(3) . 2_655 ?
C4 C3 C2 105.0(3) . . ?
C2 C3 C3 128.5(3) . 2_655 ?
O1 C6 C7 117.9(3) . . ?
O1 C6 O2 124.0(4) . . ?
O2 C6 C7 118.1(3) . . ?
N2 C4 C3 106.5(3) . . ?
N2 C4 C5 121.7(4) . . ?
C3 C4 C5 131.8(4) . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 C1 120.8(3) . . ?
C3 C2 C1 128.5(3) . . ?
C6 C7 C8 115.0(3) . . ?
O4 C11 O3 124.3(4) . . ?
O4 C11 C10 118.6(3) . . ?
O3 C11 C10 117.1(3) . . ?
C11 C10 C9 112.4(3) . . ?
C10 C9 C8 114.0(3) . . ?
C7 C8 C9 114.0(3) . . ?
C6 O2 Cu1 126.3(3) . 7_566 ?

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
Cu1 Cu1 O1 C6 0.0(3) 7_566 . . . ?
Cu1 Cu1 N1 N2 -21(3) 7_566 . . . ?
Cu1 Cu1 N1 C2 171(2) 7_566 . . . ?
Cu1 O1 C6 C7 177.0(3) . . . . ?
Cu1 O1 C6 O2 -1.5(6) . . . . ?
Cu1 O4 C11 O3 -0.8(5) 6_566 . . . ?
Cu1 O4 C11 C10 177.6(2) 6_566 . . . ?
Cu1 O3 C11 O4 2.5(6) 4_546 . . . ?
Cu1 O3 C11 C10 -176.0(2) 4_546 . . . ?
Cu1 N1 N2 C4 -170.9(3) . . . . ?
Cu1 N1 C2 C3 168.7(3) . . . . ?
Cu1 N1 C2 C1 -8.0(6) . . . . ?
O1 Cu1 N1 N2 23.0(3) . . . . ?
O1 Cu1 N1 C2 -145.9(4) . . . . ?
O1 C6 C7 C8 167.3(4) . . . . ?
O1 C6 O2 Cu1 2.7(6) . . . 7_566 ?
O4 Cu1 O1 C6 -84.4(3) 6_565 . . . ?
O4 Cu1 N1 N2 -65.1(3) 6_565 . . . ?
O4 Cu1 N1 C2 126.0(4) 6_565 . . . ?
O4 C11 C10 C9 -108.9(4) . . . . ?
O3 Cu1 O1 C6 84.3(3) 4_556 . . . ?
O3 Cu1 N1 N2 113.4(3) 4_556 . . . ?
O3 Cu1 N1 C2 -55.5(4) 4_556 . . . ?
O3 C11 C10 C9 69.7(4) . . . . ?
N1 Cu1 O1 C6 -178.4(3) . . . . ?
N1 N2 C4 C3 -1.1(5) . . . . ?
N1 N2 C4 C5 179.7(4) . . . . ?
N2 N1 C2 C3 -1.0(4) . . . . ?
N2 N1 C2 C1 -177.7(4) . . . . ?
C3 C3 C4 N2 177.9(5) 2_655 . . . ?
C3 C3 C4 C5 -3.0(9) 2_655 . . . ?
C3 C3 C2 N1 -177.1(4) 2_655 . . . ?
C3 C3 C2 C1 -0.6(8) 2_655 . . . ?
C6 C7 C8 C9 172.4(4) . . . . ?
C4 C3 C2 N1 0.3(5) . . . . ?
C4 C3 C2 C1 176.8(4) . . . . ?
C2 N1 N2 C4 1.3(5) . . . . ?
C2 C3 C4 N2 0.4(5) . . . . ?
C2 C3 C4 C5 179.5(5) . . . . ?
C7 C6 O2 Cu1 -175.7(3) . . . 7_566 ?
C11 C10 C9 C8 54.2(5) . . . . ?
C10 C9 C8 C7 55.9(5) . . . . ?
O2 Cu1 O1 C6 -4.0(9) 7_566 . . . ?
O2 Cu1 N1 N2 -155.9(3) 7_566 . . . ?
O2 Cu1 N1 C2 35.2(4) 7_566 . . . ?
O2 C6 C7 C8 -14.2(6) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2
_database_code_depnum_ccdc_archive 'CCDC 1032451'

_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H74 Cu2 N16 O8'
_chemical_formula_sum            'C56 H74 Cu2 N16 O8'
_chemical_formula_weight         1226.39
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   8.524(3)
_cell_length_b                   18.381(7)
_cell_length_c                   18.735(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.788(8)
_cell_angle_gamma                90.00
_cell_volume                     2901(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.046
_cell_measurement_theta_min      2.463
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8170
_reflns_number_total             9291
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+1.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1052
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.44113(6) 0.31434(3) 0.51495(3) 0.01964(13) Uani 1 1 d . . .
Cu2 Cu 0.03446(6) 0.34149(3) -0.00132(3) 0.01888(13) Uani 1 1 d . . .
O1 O 0.2240(4) 0.30269(19) 0.66525(18) 0.0403(9) Uani 1 1 d . . .
O2 O 0.2376(4) 0.35890(17) 0.56203(17) 0.0304(8) Uani 1 1 d . . .
O3 O 0.2240(5) 0.6796(2) 0.5009(2) 0.0633(14) Uani 1 1 d . . .
O4 O 0.0988(4) 0.77932(19) 0.5223(2) 0.0379(9) Uani 1 1 d . . .
O5 O 0.3059(4) 0.49075(19) 0.0218(2) 0.0395(9) Uani 1 1 d . . .
O6 O 0.2454(4) 0.39096(18) -0.04224(18) 0.0302(8) Uani 1 1 d . . .
O7 O 0.4236(4) 0.8041(2) -0.03116(18) 0.0414(9) Uani 1 1 d . . .
O8 O 0.2577(4) 0.8176(2) -0.1329(2) 0.0642(13) Uani 1 1 d . . .
N1 N 0.7214(4) 0.3232(2) 0.90922(18) 0.0228(9) Uani 1 1 d . . .
H1 H 0.6777 0.3297 0.9472 0.027 Uiso 1 1 calc R . .
N2 N 0.8793(4) 0.3263(2) 0.90816(17) 0.0205(9) Uani 1 1 d . . .
N3 N 0.6070(4) 0.3033(2) 0.60391(18) 0.0225(9) Uani 1 1 d . . .
N4 N 0.6903(4) 0.2411(2) 0.6129(2) 0.0270(9) Uani 1 1 d . . .
H4 H 0.6984 0.2106 0.5788 0.032 Uiso 1 1 calc R . .
N5 N 0.5547(4) 0.4038(2) 0.4920(2) 0.0202(8) Uani 1 1 d . . .
N6 N 0.7122(4) 0.4017(2) 0.4857(2) 0.0240(9) Uani 1 1 d . . .
H6 H 0.7703 0.3632 0.4913 0.029 Uiso 1 1 calc R . .
N7 N 0.6247(4) 0.7118(2) 0.4700(2) 0.0225(9) Uani 1 1 d . . .
N8 N 0.6621(5) 0.6982(2) 0.4040(2) 0.0267(9) Uani 1 1 d . . .
H8 H 0.6783 0.7314 0.3736 0.032 Uiso 1 1 calc R . .
N9 N 0.3110(4) 0.3203(2) 0.41614(18) 0.0224(8) Uani 1 1 d . . .
N10 N 0.1502(4) 0.3243(2) 0.40731(18) 0.0237(9) Uani 1 1 d . . .
N11 N 0.2154(5) 0.4111(2) 0.1207(2) 0.0278(9) Uani 1 1 d . . .
N12 N 0.1478(4) 0.3461(2) 0.10201(18) 0.0221(8) Uani 1 1 d . . .
N13 N -0.0899(4) 0.4310(2) 0.0182(2) 0.0212(8) Uani 1 1 d . . .
N14 N -0.1446(4) 0.4348(2) 0.0816(2) 0.0253(9) Uani 1 1 d . . .
H14 H -0.1540 0.3981 0.1090 0.030 Uiso 1 1 calc R . .
N15 N -0.2749(4) 0.7334(2) 0.0212(2) 0.0226(9) Uani 1 1 d . . .
H15 H -0.3425 0.7684 0.0191 0.027 Uiso 1 1 calc R . .
N16 N -0.1222(4) 0.7423(2) 0.0141(2) 0.0188(8) Uani 1 1 d . . .
C1 C 0.4674(5) 0.2974(3) 0.8300(3) 0.0341(12) Uani 1 1 d . . .
H1A H 0.4274 0.2929 0.8750 0.051 Uiso 1 1 calc R . .
H1B H 0.4441 0.2538 0.8022 0.051 Uiso 1 1 calc R . .
H1C H 0.4180 0.3382 0.8036 0.051 Uiso 1 1 calc R . .
C2 C 0.6425(5) 0.3086(3) 0.8444(2) 0.0233(10) Uani 1 1 d . . .
C3 C 0.7511(5) 0.3045(3) 0.7977(2) 0.0226(10) Uani 1 1 d . . .
C4 C 0.8981(5) 0.3140(3) 0.8402(2) 0.0237(10) Uani 1 1 d . . .
C5 C 1.0573(5) 0.3107(4) 0.8188(2) 0.0421(14) Uani 1 1 d . . .
H5A H 1.1269 0.3438 0.8480 0.063 Uiso 1 1 calc R . .
H5B H 1.0505 0.3240 0.7689 0.063 Uiso 1 1 calc R . .
H5C H 1.0981 0.2621 0.8256 0.063 Uiso 1 1 calc R . .
C6 C 0.8620(8) 0.1697(3) 0.7047(3) 0.0582(19) Uani 1 1 d . . .
H6A H 0.8486 0.1332 0.6676 0.087 Uiso 1 1 calc R . .
H6B H 0.8336 0.1498 0.7484 0.087 Uiso 1 1 calc R . .
H6C H 0.9708 0.1851 0.7132 0.087 Uiso 1 1 calc R . .
C7 C 0.7589(5) 0.2325(3) 0.6814(2) 0.0272(11) Uani 1 1 d . . .
C8 C 0.7151(5) 0.2909(3) 0.7195(2) 0.0234(10) Uani 1 1 d . . .
C9 C 0.6227(5) 0.3347(3) 0.6684(2) 0.0230(10) Uani 1 1 d . . .
C10 C 0.5556(7) 0.4076(3) 0.6790(3) 0.0372(13) Uani 1 1 d . . .
H10A H 0.5076 0.4268 0.6332 0.056 Uiso 1 1 calc R . .
H10B H 0.6388 0.4396 0.7003 0.056 Uiso 1 1 calc R . .
H10C H 0.4769 0.4037 0.7104 0.056 Uiso 1 1 calc R . .
C11 C 0.1802(5) 0.3507(3) 0.6187(2) 0.0281(11) Uani 1 1 d . . .
C12 C 0.0538(7) 0.4019(3) 0.6349(3) 0.0427(14) Uani 1 1 d D . .
C13 C 0.1213(16) 0.4741(5) 0.6593(7) 0.050(2) Uani 0.50 1 d PDU . .
H13A H 0.1935 0.4940 0.6298 0.060 Uiso 0.50 1 d PR . .
H13B H 0.1749 0.4669 0.7077 0.060 Uiso 0.50 1 d PR . .
C13A C 0.1223(14) 0.4635(5) 0.6887(6) 0.047(2) Uani 0.50 1 d PDU . .
H13C H 0.1777 0.4393 0.7305 0.056 Uiso 0.50 1 d PR . .
H13D H 0.2024 0.4874 0.6664 0.056 Uiso 0.50 1 d PR . .
C14 C -0.0244(14) 0.5206(6) 0.6661(7) 0.0481(17) Uani 0.50 1 d PDU . .
H14A H -0.0899 0.5002 0.6984 0.058 Uiso 0.50 1 d PR . .
H14B H -0.0833 0.5193 0.6181 0.058 Uiso 0.50 1 d PR . .
C14A C 0.0343(15) 0.5213(6) 0.7157(7) 0.0458(17) Uani 0.50 1 d PU . .
H14F H 0.1042 0.5498 0.7498 0.055 Uiso 0.50 1 d PR . .
H14C H -0.0490 0.5020 0.7394 0.055 Uiso 0.50 1 d PR . .
C15 C 0.0136(16) 0.5982(6) 0.6854(7) 0.0471(17) Uani 0.50 1 d PU . .
H15A H -0.0786 0.6282 0.6856 0.057 Uiso 0.50 1 d PR . .
H14G H 0.0844 0.6027 0.7302 0.057 Uiso 0.50 1 d PR . .
C15A C -0.0372(15) 0.5691(7) 0.6494(7) 0.0436(18) Uani 0.50 1 d PU . .
H14D H -0.0572 0.5393 0.6069 0.052 Uiso 0.50 1 d PR . .
H14E H -0.1358 0.5904 0.6575 0.052 Uiso 0.50 1 d PR . .
C16 C 0.0922(16) 0.6109(6) 0.6165(6) 0.043(2) Uani 0.50 1 d PDU . .
H16A H 0.1996 0.6264 0.6319 0.052 Uiso 0.50 1 d PR . .
H16B H 0.0955 0.5655 0.5915 0.052 Uiso 0.50 1 d PR . .
C16A C 0.1048(15) 0.6406(7) 0.6376(5) 0.044(2) Uani 0.50 1 d PDU . .
H16D H 0.1143 0.6769 0.6749 0.053 Uiso 0.50 1 d PR . .
H16C H 0.2075 0.6220 0.6322 0.053 Uiso 0.50 1 d PR . .
C17 C 0.0112(6) 0.6676(3) 0.5651(3) 0.0385(13) Uani 1 1 d D . .
C18 C 0.1191(6) 0.7115(3) 0.5268(3) 0.0332(13) Uani 1 1 d . . .
C19 C 0.3439(6) 0.4952(3) 0.4765(3) 0.0376(14) Uani 1 1 d . . .
H19A H 0.2847 0.4841 0.4299 0.056 Uiso 1 1 calc R . .
H19B H 0.3409 0.5467 0.4847 0.056 Uiso 1 1 calc R . .
H19C H 0.2979 0.4701 0.5132 0.056 Uiso 1 1 calc R . .
C20 C 0.5103(6) 0.4716(3) 0.4788(2) 0.0230(11) Uani 1 1 d . . .
C21 C 0.6381(5) 0.5136(2) 0.4650(3) 0.0219(10) Uani 1 1 d . . .
C22 C 0.7635(5) 0.4665(2) 0.4696(3) 0.0219(10) Uani 1 1 d . . .
C23 C 0.9314(6) 0.4790(3) 0.4566(3) 0.0323(13) Uani 1 1 d . . .
H23A H 0.9973 0.4396 0.4770 0.048 Uiso 1 1 calc R . .
H23B H 0.9702 0.5238 0.4790 0.048 Uiso 1 1 calc R . .
H23C H 0.9337 0.4816 0.4056 0.048 Uiso 1 1 calc R . .
C24 C 0.7069(7) 0.5997(3) 0.3220(3) 0.0431(14) Uani 1 1 d . . .
H24A H 0.6639 0.6322 0.2839 0.065 Uiso 1 1 calc R . .
H24B H 0.6604 0.5524 0.3130 0.065 Uiso 1 1 calc R . .
H24C H 0.8198 0.5964 0.3239 0.065 Uiso 1 1 calc R . .
C25 C 0.6707(5) 0.6277(2) 0.3917(3) 0.0244(11) Uani 1 1 d . . .
C26 C 0.6390(5) 0.5924(2) 0.4522(2) 0.0211(10) Uani 1 1 d . . .
C27 C 0.6099(5) 0.6479(2) 0.5005(2) 0.0227(10) Uani 1 1 d . . .
C28 C 0.5724(6) 0.6400(3) 0.5743(3) 0.0353(12) Uani 1 1 d . . .
H28A H 0.6328 0.6747 0.6056 0.053 Uiso 1 1 calc R . .
H28B H 0.5987 0.5917 0.5915 0.053 Uiso 1 1 calc R . .
H28C H 0.4611 0.6485 0.5740 0.053 Uiso 1 1 calc R . .
C29 C 0.5171(5) 0.3261(4) 0.3376(2) 0.0408(15) Uani 1 1 d . . .
H29A H 0.5662 0.3726 0.3490 0.061 Uiso 1 1 calc R . .
H29B H 0.5208 0.3146 0.2879 0.061 Uiso 1 1 calc R . .
H29C H 0.5729 0.2895 0.3680 0.061 Uiso 1 1 calc R . .
C30 C 0.3499(5) 0.3288(3) 0.3499(2) 0.0243(11) Uani 1 1 d . . .
C31 C 0.2158(5) 0.3379(3) 0.2996(2) 0.0249(10) Uani 1 1 d . . .
C32 C 0.0905(5) 0.3344(3) 0.3376(2) 0.0246(10) Uani 1 1 d . . .
C33 C -0.0823(5) 0.3420(4) 0.3116(3) 0.0430(14) Uani 1 1 d . . .
H33A H -0.1273 0.2950 0.2992 0.064 Uiso 1 1 calc R . .
H33B H -0.0982 0.3729 0.2697 0.064 Uiso 1 1 calc R . .
H33C H -0.1330 0.3631 0.3490 0.064 Uiso 1 1 calc R . .
C34 C 0.3260(8) 0.4832(3) 0.2266(3) 0.0558(18) Uani 1 1 d . . .
H34A H 0.4367 0.4741 0.2427 0.084 Uiso 1 1 calc R . .
H34B H 0.2754 0.4963 0.2671 0.084 Uiso 1 1 calc R . .
H34C H 0.3148 0.5221 0.1921 0.084 Uiso 1 1 calc R . .
C35 C 0.2509(6) 0.4168(3) 0.1925(3) 0.0305(12) Uani 1 1 d . . .
C36 C 0.2045(5) 0.3534(3) 0.2221(2) 0.0238(10) Uani 1 1 d . . .
C37 C 0.1401(5) 0.3113(3) 0.1632(2) 0.0226(10) Uani 1 1 d . . .
C38 C 0.0773(6) 0.2356(3) 0.1650(3) 0.0344(12) Uani 1 1 d . . .
H38A H -0.0337 0.2352 0.1458 0.052 Uiso 1 1 calc R . .
H38B H 0.0919 0.2184 0.2140 0.052 Uiso 1 1 calc R . .
H38C H 0.1334 0.2044 0.1365 0.052 Uiso 1 1 calc R . .
C39 C -0.0523(6) 0.5136(3) -0.0811(3) 0.0343(12) Uani 1 1 d . . .
H39A H -0.1173 0.5528 -0.1027 0.051 Uiso 1 1 calc R . .
H39B H -0.0705 0.4711 -0.1111 0.051 Uiso 1 1 calc R . .
H39C H 0.0575 0.5272 -0.0766 0.051 Uiso 1 1 calc R . .
C40 C -0.0933(5) 0.4974(2) -0.0084(2) 0.0199(10) Uani 1 1 d . . .
C41 C -0.1497(5) 0.5455(2) 0.0401(3) 0.0207(10) Uani 1 1 d . . .
C42 C -0.1823(5) 0.5029(3) 0.0963(2) 0.0236(10) Uani 1 1 d . . .
C43 C -0.2446(8) 0.5209(3) 0.1625(3) 0.0551(18) Uani 1 1 d . . .
H43A H -0.2321 0.5721 0.1719 0.083 Uiso 1 1 calc R . .
H43B H -0.1874 0.4941 0.2022 0.083 Uiso 1 1 calc R . .
H43C H -0.3551 0.5085 0.1571 0.083 Uiso 1 1 calc R . .
C44 C -0.4700(6) 0.6402(3) 0.0423(3) 0.0390(13) Uani 1 1 d . . .
H44A H -0.4855 0.5901 0.0285 0.059 Uiso 1 1 calc R . .
H44B H -0.5476 0.6697 0.0131 0.059 Uiso 1 1 calc R . .
H44C H -0.4812 0.6456 0.0923 0.059 Uiso 1 1 calc R . .
C45 C -0.3103(6) 0.6632(3) 0.0319(3) 0.0231(11) Uani 1 1 d . . .
C46 C -0.1701(5) 0.6246(2) 0.0327(2) 0.0197(10) Uani 1 1 d . . .
C47 C -0.0569(5) 0.6762(2) 0.0228(2) 0.0219(10) Uani 1 1 d . . .
C48 C 0.1148(6) 0.6648(3) 0.0228(3) 0.0369(14) Uani 1 1 d . . .
H48A H 0.1738 0.6879 0.0643 0.055 Uiso 1 1 calc R . .
H48B H 0.1446 0.6854 -0.0203 0.055 Uiso 1 1 calc R . .
H48C H 0.1374 0.6136 0.0242 0.055 Uiso 1 1 calc R . .
C49 C 0.3220(6) 0.4483(3) -0.0276(3) 0.0281(12) Uani 1 1 d . . .
C50 C 0.4439(6) 0.4703(3) -0.0751(3) 0.0378(13) Uani 1 1 d . . .
H50A H 0.5420 0.4840 -0.0448 0.045 Uiso 1 1 calc R . .
H50B H 0.4661 0.4289 -0.1042 0.045 Uiso 1 1 calc R . .
C51 C 0.3867(6) 0.5330(3) -0.1242(3) 0.0403(13) Uani 1 1 d . . .
H51A H 0.3412 0.5698 -0.0964 0.048 Uiso 1 1 calc R . .
H51B H 0.3035 0.5159 -0.1616 0.048 Uiso 1 1 calc R . .
C52 C 0.5183(6) 0.5672(3) -0.1595(3) 0.0381(13) Uani 1 1 d . . .
H52A H 0.5968 0.5879 -0.1221 0.046 Uiso 1 1 calc R . .
H52B H 0.5700 0.5293 -0.1834 0.046 Uiso 1 1 calc R . .
C53 C 0.4624(7) 0.6253(3) -0.2135(3) 0.0407(13) Uani 1 1 d . . .
H53A H 0.3952 0.6027 -0.2538 0.049 Uiso 1 1 calc R . .
H53B H 0.5545 0.6447 -0.2317 0.049 Uiso 1 1 calc R . .
C54 C 0.3723(6) 0.6883(3) -0.1878(3) 0.0414(13) Uani 1 1 d . . .
H54A H 0.3267 0.7168 -0.2295 0.050 Uiso 1 1 calc R . .
H54B H 0.2853 0.6692 -0.1656 0.050 Uiso 1 1 calc R . .
C55 C 0.4698(6) 0.7378(3) -0.1349(3) 0.0355(12) Uani 1 1 d . . .
H55A H 0.5407 0.7655 -0.1604 0.043 Uiso 1 1 calc R . .
H55B H 0.5351 0.7081 -0.0992 0.043 Uiso 1 1 calc R . .
C56 C 0.3768(6) 0.7902(3) -0.0961(3) 0.0348(13) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.220(3) . ?
Cu1 N3 2.024(4) . ?
Cu1 N5 1.988(4) . ?
Cu1 N7 1.999(4) 2_646 ?
Cu1 N9 2.011(3) . ?
Cu2 O6 2.251(3) . ?
Cu2 N2 2.004(3) 1_454 ?
Cu2 N12 2.029(3) . ?
Cu2 N13 2.020(4) . ?
Cu2 N16 1.999(4) 2_545 ?
O1 C11 1.256(6) . ?
O2 C11 1.245(5) . ?
O3 C18 1.229(6) . ?
O4 C18 1.260(6) . ?
O5 C49 1.234(6) . ?
O6 C49 1.248(6) . ?
O7 C56 1.248(6) . ?
O8 C56 1.244(6) . ?
N1 N2 1.351(5) . ?
N1 C2 1.322(5) . ?
N2 Cu2 2.004(3) 1_656 ?
N2 C4 1.327(5) . ?
N3 N4 1.344(5) . ?
N3 C9 1.328(5) . ?
N4 C7 1.336(6) . ?
N5 N6 1.367(5) . ?
N5 C20 1.316(6) . ?
N6 C22 1.320(6) . ?
N7 Cu1 1.999(4) 2_656 ?
N7 N8 1.347(5) . ?
N7 C27 1.320(6) . ?
N8 C25 1.320(6) . ?
N9 N10 1.357(5) . ?
N9 C30 1.341(5) . ?
N10 C32 1.340(5) . ?
N11 N12 1.350(5) . ?
N11 C35 1.336(6) . ?
N12 C37 1.324(6) . ?
N13 N14 1.341(5) . ?
N13 C40 1.318(6) . ?
N14 C42 1.331(6) . ?
N15 N16 1.339(5) . ?
N15 C45 1.346(6) . ?
N16 Cu2 1.999(4) 2 ?
N16 C47 1.336(6) . ?
C1 C2 1.489(6) . ?
C2 C3 1.371(6) . ?
C3 C4 1.389(6) . ?
C3 C8 1.471(6) . ?
C4 C5 1.473(6) . ?
C6 C7 1.477(7) . ?
C7 C8 1.372(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.482(7) . ?
C11 C12 1.496(7) . ?
C12 C13 1.491(9) . ?
C12 C13A 1.569(9) . ?
C13 C13A 0.584(15) . ?
C13 C14 1.529(18) . ?
C13 C14A 1.630(15) . ?
C13A C14 1.638(9) . ?
C14 C14A 0.986(16) . ?
C14 C15 1.494(18) . ?
C14 C15A 0.945(13) . ?
C14A C15 1.524(16) . ?
C14A C15A 1.567(17) . ?
C15 C15A 0.917(16) . ?
C15 C16 1.562(16) . ?
C15 C16A 1.493(15) . ?
C15A C16 1.548(16) . ?
C15A C16A 1.824(19) . ?
C16 C17 1.511(8) . ?
C16A C17 1.548(9) . ?
C17 C18 1.487(7) . ?
C19 C20 1.477(7) . ?
C20 C21 1.392(7) . ?
C21 C22 1.368(6) . ?
C21 C26 1.468(6) . ?
C22 C23 1.506(6) . ?
C24 C25 1.479(7) . ?
C25 C26 1.368(6) . ?
C26 C27 1.410(6) . ?
C27 C28 1.474(7) . ?
C29 C30 1.479(6) . ?
C30 C31 1.376(6) . ?
C31 C32 1.372(6) . ?
C31 C36 1.469(6) . ?
C32 C33 1.486(6) . ?
C34 C35 1.477(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.390(6) . ?
C37 C38 1.493(7) . ?
C39 C40 1.486(6) . ?
C40 C41 1.405(6) . ?
C41 C42 1.375(6) . ?
C41 C46 1.467(6) . ?
C42 C43 1.460(7) . ?
C44 C45 1.467(7) . ?
C45 C46 1.388(6) . ?
C46 C47 1.385(6) . ?
C47 C48 1.478(6) . ?
C49 C50 1.523(7) . ?
C50 C51 1.508(7) . ?
C51 C52 1.523(7) . ?
C52 C53 1.498(7) . ?
C53 C54 1.508(7) . ?
C54 C55 1.500(7) . ?
C55 C56 1.503(7) . ?

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
N3 Cu1 O2 101.52(13) . . ?
N5 Cu1 O2 102.50(14) . . ?
N5 Cu1 N3 87.63(15) . . ?
N5 Cu1 N7 165.22(15) . 2_646 ?
N5 Cu1 N9 88.54(16) . . ?
N7 Cu1 O2 92.21(14) 2_646 . ?
N7 Cu1 N3 88.03(15) 2_646 . ?
N7 Cu1 N9 93.09(16) 2_646 . ?
N9 Cu1 O2 89.48(13) . . ?
N9 Cu1 N3 168.90(14) . . ?
N2 Cu2 O6 103.05(13) 1_454 . ?
N2 Cu2 N12 165.83(14) 1_454 . ?
N2 Cu2 N13 88.29(15) 1_454 . ?
N12 Cu2 O6 91.12(13) . . ?
N13 Cu2 O6 101.61(14) . . ?
N13 Cu2 N12 88.82(15) . . ?
N16 Cu2 O6 89.72(13) 2_545 . ?
N16 Cu2 N2 88.99(15) 2_545 1_454 ?
N16 Cu2 N12 91.14(16) 2_545 . ?
N16 Cu2 N13 168.67(15) 2_545 . ?
C11 O2 Cu1 136.7(3) . . ?
C49 O6 Cu2 133.2(3) . . ?
C2 N1 N2 111.3(3) . . ?
N1 N2 Cu2 121.6(2) . 1_656 ?
C4 N2 Cu2 132.5(3) . 1_656 ?
C4 N2 N1 105.9(3) . . ?
N4 N3 Cu1 118.5(3) . . ?
C9 N3 Cu1 131.8(3) . . ?
C9 N3 N4 106.2(3) . . ?
C7 N4 N3 111.4(4) . . ?
N6 N5 Cu1 120.8(3) . . ?
C20 N5 Cu1 133.6(3) . . ?
C20 N5 N6 105.6(4) . . ?
C22 N6 N5 111.0(4) . . ?
N8 N7 Cu1 114.5(3) . 2_656 ?
C27 N7 Cu1 136.9(3) . 2_656 ?
C27 N7 N8 106.5(4) . . ?
C25 N8 N7 111.7(4) . . ?
N10 N9 Cu1 121.3(3) . . ?
C30 N9 Cu1 132.7(3) . . ?
C30 N9 N10 105.6(3) . . ?
C32 N10 N9 110.6(3) . . ?
C35 N11 N12 110.6(4) . . ?
N11 N12 Cu2 114.0(3) . . ?
C37 N12 Cu2 136.6(3) . . ?
C37 N12 N11 106.2(4) . . ?
N14 N13 Cu2 117.8(3) . . ?
C40 N13 Cu2 131.9(3) . . ?
C40 N13 N14 107.2(4) . . ?
C42 N14 N13 111.2(4) . . ?
N16 N15 C45 112.0(4) . . ?
N15 N16 Cu2 120.7(3) . 2 ?
C47 N16 Cu2 133.5(3) . 2 ?
C47 N16 N15 105.7(4) . . ?
N1 C2 C1 123.3(4) . . ?
N1 C2 C3 107.4(4) . . ?
C3 C2 C1 129.2(4) . . ?
C2 C3 C4 105.4(4) . . ?
C2 C3 C8 125.9(4) . . ?
C4 C3 C8 128.7(4) . . ?
N2 C4 C3 109.9(4) . . ?
N2 C4 C5 121.3(4) . . ?
C3 C4 C5 128.8(4) . . ?
N4 C7 C6 121.9(4) . . ?
N4 C7 C8 107.1(4) . . ?
C8 C7 C6 130.9(4) . . ?
C7 C8 C3 128.3(4) . . ?
C7 C8 C9 105.3(4) . . ?
C9 C8 C3 126.4(4) . . ?
N3 C9 C8 109.9(4) . . ?
N3 C9 C10 121.8(4) . . ?
C8 C9 C10 128.2(4) . . ?
O1 C11 C12 116.6(4) . . ?
O2 C11 O1 124.3(4) . . ?
O2 C11 C12 119.0(4) . . ?
O3 C18 O4 123.1(5) . . ?
O3 C18 C17 118.2(5) . . ?
O4 C18 C17 118.7(5) . . ?
N5 C20 C19 122.0(4) . . ?
N5 C20 C21 110.5(4) . . ?
C21 C20 C19 127.4(4) . . ?
C20 C21 C26 127.0(4) . . ?
C22 C21 C20 105.3(4) . . ?
C22 C21 C26 127.7(4) . . ?
N6 C22 C21 107.7(4) . . ?
N6 C22 C23 122.0(4) . . ?
C21 C22 C23 130.2(4) . . ?
N8 C25 C24 121.3(4) . . ?
N8 C25 C26 107.3(4) . . ?
C26 C25 C24 131.4(4) . . ?
C25 C26 C21 127.5(4) . . ?
C25 C26 C27 105.3(4) . . ?
C27 C26 C21 127.2(4) . . ?
N7 C27 C26 109.2(4) . . ?
N7 C27 C28 122.9(4) . . ?
C26 C27 C28 127.9(4) . . ?
N9 C30 C29 121.4(4) . . ?
N9 C30 C31 110.5(4) . . ?
C31 C30 C29 128.1(4) . . ?
C30 C31 C36 128.5(4) . . ?
C32 C31 C30 105.7(4) . . ?
C32 C31 C36 125.7(4) . . ?
N10 C32 C31 107.6(4) . . ?
N10 C32 C33 122.9(4) . . ?
C31 C32 C33 129.5(4) . . ?
N11 C35 C34 121.1(5) . . ?
N11 C35 C36 107.8(4) . . ?
C36 C35 C34 131.1(5) . . ?
C35 C36 C31 125.8(4) . . ?
C35 C36 C37 104.8(4) . . ?
C37 C36 C31 129.4(4) . . ?
N12 C37 C36 110.6(4) . . ?
N12 C37 C38 122.4(4) . . ?
C36 C37 C38 126.9(4) . . ?
N13 C40 C39 122.5(4) . . ?
N13 C40 C41 109.1(4) . . ?
C41 C40 C39 128.3(4) . . ?
C40 C41 C46 127.5(4) . . ?
C42 C41 C40 105.4(4) . . ?
C42 C41 C46 127.0(4) . . ?
N14 C42 C41 107.0(4) . . ?
N14 C42 C43 121.4(4) . . ?
C41 C42 C43 131.6(5) . . ?
N15 C45 C44 122.0(4) . . ?
N15 C45 C46 106.3(4) . . ?
C46 C45 C44 131.7(4) . . ?
C45 C46 C41 126.7(4) . . ?
C47 C46 C41 128.0(4) . . ?
C47 C46 C45 105.3(4) . . ?
N16 C47 C46 110.7(4) . . ?
N16 C47 C48 121.5(4) . . ?
C46 C47 C48 127.8(4) . . ?
O5 C49 O6 125.7(5) . . ?
O5 C49 C50 115.8(5) . . ?
O6 C49 C50 118.5(5) . . ?
C51 C50 C49 111.9(4) . . ?
C50 C51 C52 112.9(5) . . ?
C53 C52 C51 114.1(5) . . ?
C52 C53 C54 117.2(5) . . ?
C55 C54 C53 114.7(5) . . ?
C54 C55 C56 115.3(4) . . ?
O7 C56 C55 119.3(5) . . ?
O8 C56 O7 124.7(5) . . ?
O8 C56 C55 116.0(5) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p3
_database_code_depnum_ccdc_archive 'CCDC 1032452'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H35 Cu N6 O4, 0.5(H2 O)'
_chemical_formula_sum            'C24 H36 Cu N6 O4.50'
_chemical_formula_weight         544.13
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 '-x, y, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 'x, -y, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.944(4)
_cell_length_b                   14.835(3)
_cell_length_c                   18.434(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5454(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2728
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.70
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3132
_reflns_number_total             4806
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+5.7424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1388
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.23533(2) 0.93889(3) 0.25833(2) 0.03232(17) Uani 1 1 d . . . .
O1 O 0.27950(14) 0.8329(2) 0.29829(15) 0.0429(7) Uani 1 1 d . . . .
O2 O 0.37965(17) 0.8932(3) 0.28564(19) 0.0678(10) Uani 1 1 d . . . .
O3 O 0.77320(14) 0.63471(19) 0.29506(15) 0.0422(7) Uani 1 1 d . . . .
O4 O 0.68642(13) 0.54226(18) 0.28060(15) 0.0384(7) Uani 1 1 d . . . .
N1 N 0.25597(17) 1.0068(2) 0.35133(17) 0.0407(9) Uani 1 1 d . . . .
N2 N 0.29400(18) 1.0810(2) 0.34396(17) 0.0410(9) Uani 1 1 d . . . .
H2 H 0.3032 1.1056 0.3029 0.049 Uiso 1 1 calc . . R .
N3 N 0.27498(16) 1.0805(2) 0.65611(17) 0.0357(8) Uani 1 1 d . . . .
N4 N 0.34054(16) 1.0639(2) 0.64763(17) 0.0356(8) Uani 1 1 d . . . .
H4 H 0.3687 1.0612 0.6829 0.043 Uiso 1 1 calc . . R .
N5 N 0.14363(16) 0.8616(2) 0.26370(17) 0.0322(8) Uani 1 1 d . . . .
N6 N 0.14099(15) 0.7813(2) 0.22986(17) 0.0314(8) Uani 1 1 d . . . .
H6 H 0.1758 0.7515 0.2163 0.038 Uiso 1 1 calc . . R .
C1 C 0.2184(3) 0.9103(4) 0.4517(3) 0.0634(15) Uani 1 1 d . . . .
H1A H 0.2408 0.8890 0.4945 0.095 Uiso 1 1 calc . . GR .
H1B H 0.2177 0.8632 0.4159 0.095 Uiso 1 1 calc . . GR .
H1C H 0.1733 0.9271 0.4637 0.095 Uiso 1 1 calc . . GR .
C2 C 0.2546(2) 0.9896(3) 0.4223(2) 0.0412(11) Uani 1 1 d . . . .
C3 C 0.2906(2) 1.0556(3) 0.4599(2) 0.0379(10) Uani 1 1 d . . . .
C4 C 0.3158(2) 1.1122(3) 0.4077(2) 0.0403(10) Uani 1 1 d . . . .
C5 C 0.3584(3) 1.1929(3) 0.4126(3) 0.0620(15) Uani 1 1 d . . . .
H5A H 0.4038 1.1771 0.4009 0.093 Uiso 1 1 calc . . GR .
H5B H 0.3566 1.2165 0.4611 0.093 Uiso 1 1 calc . . GR .
H5C H 0.3426 1.2376 0.3792 0.093 Uiso 1 1 calc . . GR .
C6 C 0.1773(2) 1.0978(4) 0.5774(3) 0.0574(13) Uani 1 1 d . . . .
H6A H 0.1509 1.0601 0.6086 0.086 Uiso 1 1 calc . . GR .
H6B H 0.1663 1.0851 0.5277 0.086 Uiso 1 1 calc . . GR .
H6C H 0.1680 1.1600 0.5877 0.086 Uiso 1 1 calc . . GR .
C7 C 0.2492(2) 1.0795(3) 0.5898(2) 0.0369(10) Uani 1 1 d . . . .
C8 C 0.2991(2) 1.0622(3) 0.5385(2) 0.0361(10) Uani 1 1 d . . . .
C9 C 0.3571(2) 1.0520(3) 0.5776(2) 0.0359(10) Uani 1 1 d . . . .
C10 C 0.4266(2) 1.0309(3) 0.5546(2) 0.0531(13) Uani 1 1 d . . . .
H10A H 0.4449 1.0814 0.5287 0.080 Uiso 1 1 calc . . GR .
H10B H 0.4262 0.9790 0.5235 0.080 Uiso 1 1 calc . . GR .
H10C H 0.4536 1.0187 0.5965 0.080 Uiso 1 1 calc . . GR .
C11 C 0.0632(2) 0.9674(3) 0.3172(3) 0.0525(13) Uani 1 1 d . . . .
H11A H 0.0957 0.9767 0.3548 0.079 Uiso 1 1 calc . . GR .
H11B H 0.0194 0.9613 0.3383 0.079 Uiso 1 1 calc . . GR .
H11C H 0.0636 1.0179 0.2846 0.079 Uiso 1 1 calc . . GR .
C12 C 0.0802(2) 0.8833(3) 0.2761(2) 0.0325(9) Uani 1 1 d . . . .
C13 C 0.03684(19) 0.8173(2) 0.2492(2) 0.0318(9) Uani 1 1 d . . . .
C14 C 0.07802(19) 0.7531(3) 0.2197(2) 0.0325(9) Uani 1 1 d . . . .
C15 C 0.0636(2) 0.6673(3) 0.1805(3) 0.0537(13) Uani 1 1 d . . . .
H15A H 0.0999 0.6539 0.1481 0.081 Uiso 1 1 calc . . GR .
H15B H 0.0228 0.6737 0.1533 0.081 Uiso 1 1 calc . . GR .
H15C H 0.0587 0.6192 0.2150 0.081 Uiso 1 1 calc . . GR .
C16 C 0.3413(3) 0.8352(4) 0.3105(2) 0.0515(12) Uani 1 1 d . . . .
C17 C 0.3699(3) 0.7637(4) 0.3596(3) 0.0745(17) Uani 1 1 d . . . .
H17A H 0.3948 0.7203 0.3309 0.089 Uiso 1 1 calc . . R .
H17B H 0.3337 0.7320 0.3837 0.089 Uiso 1 1 calc . . R .
C18 C 0.4162(3) 0.8056(4) 0.4162(3) 0.0729(16) Uani 1 1 d . . . .
H18A H 0.4515 0.8380 0.3913 0.088 Uiso 1 1 calc . . R .
H18B H 0.3907 0.8491 0.4441 0.088 Uiso 1 1 calc . . R .
C19 C 0.4477(3) 0.7395(4) 0.4677(3) 0.0866(19) Uani 1 1 d . . . .
H19A H 0.4724 0.7730 0.5041 0.104 Uiso 1 1 calc . . R .
H19B H 0.4122 0.7069 0.4924 0.104 Uiso 1 1 calc . . R .
C20 C 0.4939(3) 0.6729(4) 0.4336(4) 0.0826(19) Uani 1 1 d . . . .
H20A H 0.4698 0.6415 0.3956 0.099 Uiso 1 1 calc . . R .
H20B H 0.5064 0.6287 0.4699 0.099 Uiso 1 1 calc . . R .
C21 C 0.5570(3) 0.7123(4) 0.4016(3) 0.0694(16) Uani 1 1 d . . . .
H21A H 0.5448 0.7569 0.3655 0.083 Uiso 1 1 calc . . R .
H21B H 0.5817 0.7431 0.4397 0.083 Uiso 1 1 calc . . R .
C22 C 0.6020(2) 0.6438(3) 0.3671(3) 0.0592(14) Uani 1 1 d . . . .
H22A H 0.6081 0.5942 0.4009 0.071 Uiso 1 1 calc . . R .
H22B H 0.5798 0.6199 0.3245 0.071 Uiso 1 1 calc . . R .
C23 C 0.6692(2) 0.6776(3) 0.3454(2) 0.0475(12) Uani 1 1 d . . . .
H23A H 0.6929 0.6958 0.3889 0.057 Uiso 1 1 calc . . R .
H23B H 0.6628 0.7312 0.3161 0.057 Uiso 1 1 calc . . R .
C24 C 0.7132(2) 0.6138(3) 0.3040(2) 0.0368(10) Uani 1 1 d . . . .
O1W O 0.5000 0.9644(5) 0.2500 0.161(4) Uani 1 2 d . . S T
H1WA H 0.4619 0.9393 0.2541 0.193 Uiso 0.50 1 d . . R .
H1WB H 0.5255 0.9316 0.2242 0.193 Uiso 0.50 1 d . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.947(3) . ?
Cu1 O4 1.954(3) 6_566 ?
Cu1 N1 2.030(3) . ?
Cu1 N3 2.064(3) 7_575 ?
Cu1 N5 2.161(3) . ?
O1 C16 1.254(5) . ?
O2 C16 1.239(6) . ?
O3 C24 1.248(5) . ?
O4 Cu1 1.954(3) 6_656 ?
O4 C24 1.264(5) . ?
N1 N2 1.344(5) . ?
N1 C2 1.333(5) . ?
N2 H2 0.8600 . ?
N2 C4 1.335(5) . ?
N3 Cu1 2.064(3) 7_576 ?
N3 N4 1.340(4) . ?
N3 C7 1.326(5) . ?
N4 H4 0.8600 . ?
N4 C9 1.344(5) . ?
N5 N6 1.345(4) . ?
N5 C12 1.326(5) . ?
N6 H6 0.8600 . ?
N6 C14 1.337(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.483(6) . ?
C2 C3 1.398(6) . ?
C3 C4 1.372(6) . ?
C3 C8 1.462(5) . ?
C4 C5 1.471(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.478(6) . ?
C7 C8 1.397(6) . ?
C8 C9 1.371(6) . ?
C9 C10 1.482(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.498(6) . ?
C12 C13 1.397(5) . ?
C13 C13 1.470(7) 3 ?
C13 C14 1.370(5) . ?
C14 C15 1.491(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.506(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.502(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.490(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.509(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.498(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.485(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.499(6) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?

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 O4 176.95(12) . 6_566 ?
O1 Cu1 N1 89.39(13) . . ?
O1 Cu1 N3 93.40(13) . 7_575 ?
O1 Cu1 N5 86.38(12) . . ?
O4 Cu1 N1 91.27(13) 6_566 . ?
O4 Cu1 N3 88.02(12) 6_566 7_575 ?
O4 Cu1 N5 90.62(12) 6_566 . ?
N1 Cu1 N3 139.69(14) . 7_575 ?
N1 Cu1 N5 113.34(13) . . ?
N3 Cu1 N5 106.97(13) 7_575 . ?
C16 O1 Cu1 119.4(3) . . ?
C24 O4 Cu1 125.0(3) . 6_656 ?
N2 N1 Cu1 115.8(2) . . ?
C2 N1 Cu1 136.8(3) . . ?
C2 N1 N2 105.5(3) . . ?
N1 N2 H2 123.9 . . ?
C4 N2 N1 112.2(3) . . ?
C4 N2 H2 123.9 . . ?
N4 N3 Cu1 117.0(2) . 7_576 ?
C7 N3 Cu1 133.8(3) . 7_576 ?
C7 N3 N4 105.6(3) . . ?
N3 N4 H4 124.0 . . ?
N3 N4 C9 112.1(3) . . ?
C9 N4 H4 124.0 . . ?
N6 N5 Cu1 118.8(2) . . ?
C12 N5 Cu1 133.4(3) . . ?
C12 N5 N6 104.9(3) . . ?
N5 N6 H6 123.9 . . ?
C14 N6 N5 112.2(3) . . ?
C14 N6 H6 123.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.3(4) . . ?
N1 C2 C3 110.0(4) . . ?
C3 C2 C1 128.7(4) . . ?
C2 C3 C8 126.7(4) . . ?
C4 C3 C2 105.6(4) . . ?
C4 C3 C8 127.7(4) . . ?
N2 C4 C3 106.6(4) . . ?
N2 C4 C5 121.6(4) . . ?
C3 C4 C5 131.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 121.2(4) . . ?
N3 C7 C8 110.5(4) . . ?
C8 C7 C6 128.3(4) . . ?
C7 C8 C3 126.9(4) . . ?
C9 C8 C3 127.7(4) . . ?
C9 C8 C7 105.3(4) . . ?
N4 C9 C8 106.5(4) . . ?
N4 C9 C10 122.2(4) . . ?
C8 C9 C10 131.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N5 C12 C11 120.4(4) . . ?
N5 C12 C13 111.1(3) . . ?
C13 C12 C11 128.5(4) . . ?
C12 C13 C13 127.7(3) . 3 ?
C14 C13 C12 104.9(3) . . ?
C14 C13 C13 127.4(3) . 3 ?
N6 C14 C13 106.9(3) . . ?
N6 C14 C15 121.1(4) . . ?
C13 C14 C15 132.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 117.5(5) . . ?
O2 C16 O1 123.9(4) . . ?
O2 C16 C17 118.5(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.7(5) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 114.8(5) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.2(5) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C19 C20 C21 115.1(5) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.7(5) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.1(4) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
C22 C23 C24 116.8(4) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
O3 C24 O4 124.6(4) . . ?
O3 C24 C23 118.2(4) . . ?
O4 C24 C23 117.2(4) . . ?
H1WA O1W H1WB 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
Cu1 O1 C16 O2 -15.5(6) . . . . ?
Cu1 O1 C16 C17 163.4(4) . . . . ?
Cu1 O4 C24 O3 12.1(6) 6_656 . . . ?
Cu1 O4 C24 C23 -167.9(3) 6_656 . . . ?
Cu1 N1 N2 C4 -168.2(3) . . . . ?
Cu1 N1 C2 C1 -15.4(7) . . . . ?
Cu1 N1 C2 C3 164.9(3) . . . . ?
Cu1 N3 N4 C9 161.3(3) 7_576 . . . ?
Cu1 N3 C7 C6 24.5(6) 7_576 . . . ?
Cu1 N3 C7 C8 -157.2(3) 7_576 . . . ?
Cu1 N5 N6 C14 -162.2(2) . . . . ?
Cu1 N5 C12 C11 -23.6(6) . . . . ?
Cu1 N5 C12 C13 158.8(3) . . . . ?
O1 Cu1 N1 N2 119.9(3) . . . . ?
O1 Cu1 N1 C2 -41.9(5) . . . . ?
O1 Cu1 N5 N6 -55.8(3) . . . . ?
O1 Cu1 N5 C12 146.7(4) . . . . ?
O1 C16 C17 C18 -133.0(5) . . . . ?
O2 C16 C17 C18 46.0(7) . . . . ?
O4 Cu1 O1 C16 -168(2) 6_566 . . . ?
O4 Cu1 N1 N2 -63.0(3) 6_566 . . . ?
O4 Cu1 N1 C2 135.1(5) 6_566 . . . ?
O4 Cu1 N5 N6 124.8(3) 6_566 . . . ?
O4 Cu1 N5 C12 -32.8(4) 6_566 . . . ?
N1 Cu1 O1 C16 -65.6(3) . . . . ?
N1 Cu1 N5 N6 -143.6(3) . . . . ?
N1 Cu1 N5 C12 58.9(4) . . . . ?
N1 N2 C4 C3 -0.2(5) . . . . ?
N1 N2 C4 C5 179.9(4) . . . . ?
N1 C2 C3 C4 -2.0(5) . . . . ?
N1 C2 C3 C8 178.0(4) . . . . ?
N2 N1 C2 C1 -178.4(4) . . . . ?
N2 N1 C2 C3 1.8(5) . . . . ?
N3 Cu1 O1 C16 74.1(3) 7_575 . . . ?
N3 Cu1 N1 N2 25.4(4) 7_575 . . . ?
N3 Cu1 N1 C2 -136.5(4) 7_575 . . . ?
N3 Cu1 N5 N6 36.6(3) 7_575 . . . ?
N3 Cu1 N5 C12 -120.9(4) 7_575 . . . ?
N3 N4 C9 C8 0.5(5) . . . . ?
N3 N4 C9 C10 -178.7(4) . . . . ?
N3 C7 C8 C3 179.8(4) . . . . ?
N3 C7 C8 C9 0.4(5) . . . . ?
N4 N3 C7 C6 -178.4(4) . . . . ?
N4 N3 C7 C8 -0.1(4) . . . . ?
N5 Cu1 O1 C16 -179.1(3) . . . . ?
N5 Cu1 N1 N2 -154.3(3) . . . . ?
N5 Cu1 N1 C2 43.9(5) . . . . ?
N5 N6 C14 C13 -0.9(4) . . . . ?
N5 N6 C14 C15 177.5(4) . . . . ?
N5 C12 C13 C13 -178.6(4) . . . 3 ?
N5 C12 C13 C14 0.4(4) . . . . ?
N6 N5 C12 C11 176.7(4) . . . . ?
N6 N5 C12 C13 -0.9(4) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C3 C8 -1.8(8) . . . . ?
C2 N1 N2 C4 -1.0(5) . . . . ?
C2 C3 C4 N2 1.3(5) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C2 C3 C8 C7 -66.0(6) . . . . ?
C2 C3 C8 C9 113.3(5) . . . . ?
C3 C8 C9 N4 -180.0(4) . . . . ?
C3 C8 C9 C10 -0.9(8) . . . . ?
C4 C3 C8 C7 113.9(5) . . . . ?
C4 C3 C8 C9 -66.8(7) . . . . ?
C6 C7 C8 C3 -2.0(7) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
C7 N3 N4 C9 -0.2(4) . . . . ?
C7 C8 C9 N4 -0.5(4) . . . . ?
C7 C8 C9 C10 178.6(4) . . . . ?
C8 C3 C4 N2 -178.6(4) . . . . ?
C8 C3 C4 C5 1.2(8) . . . . ?
C11 C12 C13 C13 4.1(8) . . . 3 ?
C11 C12 C13 C14 -176.9(4) . . . . ?
C12 N5 N6 C14 1.1(4) . . . . ?
C12 C13 C14 N6 0.3(4) . . . . ?
C12 C13 C14 C15 -177.9(4) . . . . ?
C13 C13 C14 N6 179.2(4) 3 . . . ?
C13 C13 C14 C15 1.1(8) 3 . . . ?
C16 C17 C18 C19 -179.7(5) . . . . ?
C17 C18 C19 C20 63.8(7) . . . . ?
C18 C19 C20 C21 66.2(8) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C20 C21 C22 C23 -170.9(5) . . . . ?
C21 C22 C23 C24 -174.0(5) . . . . ?
C22 C23 C24 O3 -168.8(4) . . . . ?
C22 C23 C24 O4 11.2(6) . . . . ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p4
_database_code_depnum_ccdc_archive 'CCDC 1032453'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H24 Cu2 N4 O9, O'
_chemical_formula_sum            'C26 H24 Cu2 N4 O10'
_chemical_formula_weight         679.57
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.048(8)
_cell_length_b                   11.728(5)
_cell_length_c                   12.280(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.772(8)
_cell_angle_gamma                90.00
_cell_volume                     2653(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.89
_cell_measurement_theta_min      2.44
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14210
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.11
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3324
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+2.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1422
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.72421(4) 0.60755(5) 0.35563(5) 0.01772(18) Uani 1 1 d . . .
Cu2 Cu 0.71875(4) 0.83376(5) 0.20555(6) 0.01982(19) Uani 1 1 d . . .
O1 O 0.6624(2) 0.5649(3) 0.2042(3) 0.0235(9) Uani 1 1 d . . .
O1W O 0.6316(2) 0.9183(3) 0.1201(3) 0.0320(10) Uani 1 1 d . . .
H1WA H 0.6117 0.8945 0.0540 0.038 Uiso 1 1 d R . .
H1WB H 0.6175 0.9873 0.1137 0.038 Uiso 1 1 d R . .
O2 O 0.67763(19) 0.7154(3) 0.0994(3) 0.0218(9) Uani 1 1 d . . .
O3 O 0.5802(2) 0.8257(3) -0.0893(3) 0.0256(9) Uani 1 1 d . . .
O4 O 0.67241(18) 0.7473(3) -0.1449(3) 0.0187(8) Uani 1 1 d . . .
O5 O 0.79427(18) 0.7223(3) 0.2792(3) 0.0167(8) Uani 1 1 d . . .
O6 O 0.9020(2) 0.6449(3) 0.3582(3) 0.0229(9) Uani 1 1 d . . .
O7 O 0.8387(2) 0.7159(3) 0.0458(3) 0.0252(9) Uani 1 1 d . . .
O8 O 0.7771(2) 0.8821(3) 0.0156(3) 0.0226(9) Uani 1 1 d . . .
N1 N 0.7587(2) -0.0335(3) 0.2967(3) 0.0175(10) Uani 1 1 d . . .
N2 N 0.7775(2) -0.0407(4) 0.4107(4) 0.0197(10) Uani 1 1 d . . .
H2 H 0.7790 -0.1031 0.4481 0.024 Uiso 1 1 calc R . .
N3 N 0.8384(2) 0.4384(4) 0.3686(4) 0.0210(10) Uani 1 1 d . . .
H3 H 0.8685 0.4934 0.3698 0.025 Uiso 1 1 calc R . .
N4 N 0.7664(2) 0.4530(4) 0.3590(4) 0.0196(10) Uani 1 1 d . . .
C1 C 0.7525(3) 0.1178(5) 0.1532(5) 0.0313(15) Uani 1 1 d . . .
H1A H 0.7940 0.1604 0.1457 0.047 Uiso 1 1 calc R . .
H1B H 0.7103 0.1659 0.1348 0.047 Uiso 1 1 calc R . .
H1C H 0.7452 0.0537 0.1030 0.047 Uiso 1 1 calc R . .
C2 C 0.7646(3) 0.0769(4) 0.2708(4) 0.0193(12) Uani 1 1 d . . .
C3 C 0.7854(3) 0.1411(4) 0.3703(4) 0.0187(12) Uani 1 1 d . . .
C4 C 0.7935(3) 0.0635(4) 0.4575(4) 0.0186(12) Uani 1 1 d . . .
C5 C 0.8148(3) 0.0781(5) 0.5820(5) 0.0289(14) Uani 1 1 d . . .
H5A H 0.7730 0.0993 0.6074 0.043 Uiso 1 1 calc R . .
H5B H 0.8510 0.1368 0.6018 0.043 Uiso 1 1 calc R . .
H5C H 0.8342 0.0078 0.6169 0.043 Uiso 1 1 calc R . .
C6 C 0.9333(3) 0.2887(5) 0.3857(5) 0.0333(15) Uani 1 1 d . . .
H6A H 0.9476 0.3098 0.3189 0.050 Uiso 1 1 calc R . .
H6B H 0.9359 0.2074 0.3944 0.050 Uiso 1 1 calc R . .
H6C H 0.9654 0.3240 0.4500 0.050 Uiso 1 1 calc R . .
C7 C 0.8573(3) 0.3278(4) 0.3761(4) 0.0196(12) Uani 1 1 d . . .
C8 C 0.7947(3) 0.2668(4) 0.3730(4) 0.0171(12) Uani 1 1 d . . .
C9 C 0.7394(3) 0.3476(4) 0.3618(4) 0.0208(12) Uani 1 1 d . . .
C10 C 0.6604(3) 0.3299(5) 0.3529(5) 0.0300(14) Uani 1 1 d . . .
H10A H 0.6380 0.4020 0.3595 0.045 Uiso 1 1 calc R . .
H10B H 0.6548 0.2801 0.4122 0.045 Uiso 1 1 calc R . .
H10C H 0.6378 0.2962 0.2813 0.045 Uiso 1 1 calc R . .
C11 C 0.6545(3) 0.6164(5) 0.1127(5) 0.0196(12) Uani 1 1 d . . .
C12 C 0.6110(3) 0.5608(4) 0.0068(4) 0.0187(12) Uani 1 1 d . . .
C13 C 0.5881(3) 0.4464(5) 0.0104(5) 0.0258(13) Uani 1 1 d . . .
H13 H 0.6041 0.4040 0.0760 0.031 Uiso 1 1 calc R . .
C14 C 0.5421(3) 0.3977(5) -0.0835(5) 0.0300(14) Uani 1 1 d . . .
H14 H 0.5268 0.3227 -0.0808 0.036 Uiso 1 1 calc R . .
C15 C 0.5186(3) 0.4605(5) -0.1817(5) 0.0324(15) Uani 1 1 d . . .
H15 H 0.4863 0.4281 -0.2438 0.039 Uiso 1 1 calc R . .
C16 C 0.5426(3) 0.5703(5) -0.1882(5) 0.0267(14) Uani 1 1 d . . .
H16 H 0.5274 0.6106 -0.2553 0.032 Uiso 1 1 calc R . .
C17 C 0.5894(3) 0.6217(5) -0.0951(4) 0.0192(12) Uani 1 1 d . . .
C18 C 0.6156(3) 0.7412(5) -0.1075(4) 0.0180(12) Uani 1 1 d . . .
C19 C 0.8648(3) 0.7227(4) 0.3050(4) 0.0199(12) Uani 1 1 d . . .
C20 C 0.9010(3) 0.8268(4) 0.2737(4) 0.0170(12) Uani 1 1 d . . .
C21 C 0.9533(3) 0.8799(5) 0.3593(5) 0.0245(13) Uani 1 1 d . . .
H21 H 0.9657 0.8479 0.4310 0.029 Uiso 1 1 calc R . .
C22 C 0.9871(3) 0.9797(5) 0.3388(5) 0.0297(14) Uani 1 1 d . . .
H22 H 1.0219 1.0147 0.3961 0.036 Uiso 1 1 calc R . .
C23 C 0.9680(3) 1.0263(5) 0.2317(5) 0.0268(14) Uani 1 1 d . . .
H23 H 0.9902 1.0933 0.2171 0.032 Uiso 1 1 calc R . .
C24 C 0.9167(3) 0.9747(5) 0.1467(5) 0.0244(13) Uani 1 1 d . . .
H24 H 0.9046 1.0076 0.0754 0.029 Uiso 1 1 calc R . .
C25 C 0.8820(3) 0.8729(4) 0.1655(4) 0.0194(12) Uani 1 1 d . . .
C26 C 0.8294(3) 0.8167(4) 0.0688(4) 0.0177(12) Uani 1 1 d . . .
O2W O 0.4311(11) 0.8566(14) -0.1026(13) 0.054(4) Uani 0.60 1 d PU . .
O2WA O 0.4474(16) 0.887(2) -0.0550(18) 0.056(6) Uani 0.40 1 d PU . .


_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 1.995(4) . ?
Cu1 O4 1.967(3) 4_576 ?
Cu1 O5 2.261(3) . ?
Cu1 O8 1.970(4) 4_576 ?
Cu1 N4 1.979(4) . ?
Cu2 O1W 1.987(4) . ?
Cu2 O2 1.928(4) . ?
Cu2 O4 2.425(4) 4_576 ?
Cu2 O5 1.983(3) . ?
Cu2 N1 1.955(4) 1_565 ?
O1 C11 1.251(6) . ?
O2 C11 1.267(6) . ?
O3 C18 1.251(6) . ?
O4 Cu1 1.967(3) 4_575 ?
O4 Cu2 2.425(4) 4_575 ?
O4 C18 1.280(6) . ?
O5 C19 1.299(6) . ?
O6 C19 1.235(6) . ?
O7 C26 1.239(6) . ?
O8 Cu1 1.970(4) 4_575 ?
O8 C26 1.294(6) . ?
N1 Cu2 1.955(4) 1_545 ?
N1 N2 1.356(6) . ?
N1 C2 1.346(6) . ?
N2 C4 1.352(6) . ?
N3 N4 1.358(6) . ?
N3 C7 1.342(6) . ?
N4 C9 1.342(6) . ?
C1 C2 1.483(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.384(7) . ?
C3 C8 1.484(7) . ?
C4 C5 1.488(7) . ?
C6 C7 1.495(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.397(7) . ?
C9 C10 1.495(7) . ?
C11 C12 1.501(7) . ?
C12 C13 1.415(7) . ?
C12 C17 1.408(7) . ?
C13 C14 1.382(8) . ?
C14 C15 1.386(8) . ?
C15 C16 1.375(8) . ?
C16 C17 1.395(7) . ?
C17 C18 1.509(7) . ?
C19 C20 1.500(7) . ?
C20 C21 1.396(7) . ?
C20 C25 1.395(7) . ?
C21 C22 1.390(8) . ?
C22 C23 1.385(8) . ?
C23 C24 1.375(8) . ?
C24 C25 1.412(7) . ?
C25 C26 1.497(7) . ?
O2W O2WA 0.69(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
O1 Cu1 O5 91.90(14) . . ?
O4 Cu1 O1 92.16(15) 4_576 . ?
O4 Cu1 O5 80.32(13) 4_576 . ?
O4 Cu1 O8 94.53(15) 4_576 4_576 ?
O4 Cu1 N4 173.51(16) 4_576 . ?
O8 Cu1 O1 167.30(15) 4_576 . ?
O8 Cu1 O5 99.85(14) 4_576 . ?
O8 Cu1 N4 86.19(17) 4_576 . ?
N4 Cu1 O1 85.97(17) . . ?
N4 Cu1 O5 105.94(15) . . ?
O1W Cu2 O4 100.34(15) . 4_576 ?
O2 Cu2 O1W 82.04(16) . . ?
O2 Cu2 O4 93.80(14) . 4_576 ?
O2 Cu2 O5 87.49(15) . . ?
O2 Cu2 N1 172.79(16) . 1_565 ?
O5 Cu2 O1W 168.69(15) . . ?
O5 Cu2 O4 76.01(13) . 4_576 ?
N1 Cu2 O1W 93.21(17) 1_565 . ?
N1 Cu2 O4 92.39(15) 1_565 4_576 ?
N1 Cu2 O5 97.61(16) 1_565 . ?
C11 O1 Cu1 128.6(3) . . ?
C11 O2 Cu2 131.8(3) . . ?
Cu1 O4 Cu2 93.59(13) 4_575 4_575 ?
C18 O4 Cu1 121.0(3) . 4_575 ?
C18 O4 Cu2 138.9(3) . 4_575 ?
Cu2 O5 Cu1 98.36(14) . . ?
C19 O5 Cu1 125.7(3) . . ?
C19 O5 Cu2 133.9(3) . . ?
C26 O8 Cu1 132.3(3) . 4_575 ?
N2 N1 Cu2 120.2(3) . 1_545 ?
C2 N1 Cu2 132.5(4) . 1_545 ?
C2 N1 N2 106.7(4) . . ?
C4 N2 N1 110.7(4) . . ?
C7 N3 N4 112.0(4) . . ?
N3 N4 Cu1 120.9(3) . . ?
C9 N4 Cu1 133.5(4) . . ?
C9 N4 N3 105.5(4) . . ?
N1 C2 C1 122.7(5) . . ?
N1 C2 C3 109.5(5) . . ?
C3 C2 C1 127.8(5) . . ?
C2 C3 C8 123.9(5) . . ?
C4 C3 C2 105.8(5) . . ?
C4 C3 C8 130.3(5) . . ?
N2 C4 C3 107.3(5) . . ?
N2 C4 C5 120.9(5) . . ?
C3 C4 C5 131.8(5) . . ?
N3 C7 C6 122.5(5) . . ?
N3 C7 C8 106.5(5) . . ?
C8 C7 C6 131.0(5) . . ?
C7 C8 C3 127.7(5) . . ?
C7 C8 C9 105.9(4) . . ?
C9 C8 C3 126.1(5) . . ?
N4 C9 C8 110.1(5) . . ?
N4 C9 C10 120.7(5) . . ?
C8 C9 C10 129.2(5) . . ?
O1 C11 O2 126.3(5) . . ?
O1 C11 C12 118.8(5) . . ?
O2 C11 C12 114.8(5) . . ?
C13 C12 C11 119.4(5) . . ?
C17 C12 C11 121.4(5) . . ?
C17 C12 C13 119.1(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 120.1(5) . . ?
C16 C15 C14 120.6(5) . . ?
C15 C16 C17 120.6(5) . . ?
C12 C17 C18 122.1(5) . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 C18 118.5(5) . . ?
O3 C18 O4 124.3(5) . . ?
O3 C18 C17 120.7(5) . . ?
O4 C18 C17 114.8(5) . . ?
O5 C19 C20 117.1(5) . . ?
O6 C19 O5 123.0(5) . . ?
O6 C19 C20 119.8(5) . . ?
C21 C20 C19 117.1(5) . . ?
C25 C20 C19 122.3(5) . . ?
C25 C20 C21 120.5(5) . . ?
C22 C21 C20 120.9(5) . . ?
C23 C22 C21 118.9(5) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 121.3(5) . . ?
C20 C25 C24 117.7(5) . . ?
C20 C25 C26 123.0(5) . . ?
C24 C25 C26 119.3(5) . . ?
O7 C26 O8 126.0(5) . . ?
O7 C26 C25 119.7(5) . . ?
O8 C26 C25 114.4(4) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p5
_database_code_depnum_ccdc_archive 'CCDC 1032454'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C36 H36 Cu2 N8 O8)'
_chemical_formula_sum            'C18 H18 Cu N4 O4'
_chemical_formula_weight         417.90
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z'
3 'x, -y+1/2, -z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z'
7 '-x, y-1/2, z-1/2'
8 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5514(10)
_cell_length_b                   8.5414(8)
_cell_length_c                   18.5063(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1825.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.831
_cell_measurement_theta_min      2.201
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1191
_reflns_number_total             1611
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1594
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed U12: C7(0) C10(0)
 Fixed U13: Cu1(0) C7(0) C10(0)
 Fixed U23: Cu1(0)
 Fixed Uiso: H2(0.025) H1A(0.042) H1B(0.042) H1C(0.042) H5A(0.065) H5B(0.065)
 H5C(0.065) H7(0.027) H9(0.03) H10(0.034)
 Fixed X: Cu1(0.75) H2(0.605) H1A(0.5061) H1B(0.5251) H1C(0.6019) H5A(0.9556)
 H5B(0.8788) H5C(0.8773) H7(0.67) H9(0.3696) H10(0.2715)
 Fixed Y: Cu1(0.5) H2(0.6113) H1A(0.8004) H1B(0.9762) H1C(0.8995) H5A(0.8236)
 H5B(0.9451) H5C(0.7683) C7(0.75) H7(0.75) H9(0.6344) C10(0.75) H10(0.75)
 Fixed Z: H2(0.5951) H1A(0.6712) H1B(0.6499) H1C(0.7101) H5A(0.4998)
 H5B(0.4582) H5C(0.4355) C7(0.25) H7(0.25) H9(0.3441) C10(0.25) H10(0.25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.7500 0.5000 0.45731(4) 0.0177(3) Uani 1 2 d . . S T
O1 O 0.6971(3) 0.6429(4) 0.37941(16) 0.0282(8) Uani 1 1 d . . . .
O2 O 0.5408(3) 0.5102(3) 0.40879(18) 0.0323(8) Uani 1 1 d . . . .
N1 N 0.7344(3) 0.6705(4) 0.5303(2) 0.0211(8) Uani 1 1 d . . . .
N2 N 0.6506(3) 0.6855(4) 0.58170(17) 0.0209(8) Uani 1 1 d . . . .
H2 H 0.6050 0.6113 0.5951 0.025 Uiso 1 1 d . . R .
C1 C 0.5628(4) 0.8816(5) 0.6651(2) 0.0280(10) Uani 1 1 d . . . .
H1A H 0.5061 0.8004 0.6712 0.042 Uiso 1 1 calc . . GR .
H1B H 0.5251 0.9762 0.6499 0.042 Uiso 1 1 calc . . GR .
H1C H 0.6019 0.8995 0.7101 0.042 Uiso 1 1 calc . . GR .
C2 C 0.6488(4) 0.8329(5) 0.6091(2) 0.0212(9) Uani 1 1 d . . . .
C3 C 0.7359(3) 0.9153(5) 0.5749(2) 0.0189(9) Uani 1 1 d . . . .
C4 C 0.7864(4) 0.8100(5) 0.5269(2) 0.0228(10) Uani 1 1 d . . . .
C5 C 0.8831(5) 0.8394(6) 0.4755(3) 0.0430(14) Uani 1 1 d . . . .
H5A H 0.9556 0.8236 0.4998 0.065 Uiso 1 1 calc . . GR .
H5B H 0.8788 0.9451 0.4582 0.065 Uiso 1 1 calc . . GR .
H5C H 0.8773 0.7683 0.4355 0.065 Uiso 1 1 calc . . GR .
C6 C 0.5924(4) 0.6063(5) 0.3693(2) 0.0229(10) Uani 1 1 d . . . .
C7 C 0.5895(5) 0.7500 0.2500 0.0222(13) Uani 1 2 d . . S T
H7 H 0.6700 0.7500 0.2500 0.027 Uiso 1 2 calc . . RS T
C8 C 0.5301(4) 0.6807(5) 0.3072(2) 0.0218(9) Uani 1 1 d . . . .
C9 C 0.4106(4) 0.6809(5) 0.3065(2) 0.0249(10) Uani 1 1 d . . . .
H9 H 0.3696 0.6344 0.3441 0.030 Uiso 1 1 calc . . R .
C10 C 0.3520(5) 0.7500 0.2500 0.0282(15) Uani 1 2 d . . S T
H10 H 0.2715 0.7500 0.2500 0.034 Uiso 1 2 calc . . RS T


_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 1.985(3) . ?
Cu1 O1 1.985(3) 2_665 ?
Cu1 N1 1.994(4) 2_665 ?
Cu1 N1 1.994(4) . ?
O1 C6 1.264(5) . ?
O2 C6 1.251(5) . ?
N1 N2 1.364(5) . ?
N1 C4 1.335(5) . ?
N2 H2 0.8601 . ?
N2 C2 1.358(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.494(6) . ?
C2 C3 1.382(6) . ?
C3 C3 1.483(8) 2_675 ?
C3 C4 1.392(6) . ?
C4 C5 1.488(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.496(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(5) . ?
C7 C8 1.394(5) 3_565 ?
C8 C9 1.381(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 C9 1.378(5) 3_565 ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 86.87(19) 2_665 . ?
O1 Cu1 N1 165.59(13) . 2_665 ?
O1 Cu1 N1 90.84(14) 2_665 2_665 ?
O1 Cu1 N1 165.59(13) 2_665 . ?
O1 Cu1 N1 90.84(14) . . ?
N1 Cu1 N1 94.8(2) . 2_665 ?
C6 O1 Cu1 104.5(3) . . ?
N2 N1 Cu1 127.3(3) . . ?
C4 N1 Cu1 125.4(3) . . ?
C4 N1 N2 105.6(3) . . ?
N1 N2 H2 124.5 . . ?
C2 N2 N1 111.0(3) . . ?
C2 N2 H2 124.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N2 C2 C1 121.9(4) . . ?
N2 C2 C3 106.8(4) . . ?
C3 C2 C1 131.3(4) . . ?
C2 C3 C3 131.0(4) . 2_675 ?
C2 C3 C4 105.6(4) . . ?
C4 C3 C3 122.6(3) . 2_675 ?
N1 C4 C3 111.0(4) . . ?
N1 C4 C5 121.2(4) . . ?
C3 C4 C5 127.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C8 118.0(4) . . ?
O2 C6 O1 122.1(4) . . ?
O2 C6 C8 119.9(4) . . ?
C8 C7 H7 119.5 3_565 . ?
C8 C7 H7 119.5 . . ?
C8 C7 C8 121.1(6) 3_565 . ?
C7 C8 C6 121.8(4) . . ?
C9 C8 C6 119.3(4) . . ?
C9 C8 C7 118.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C9 121.3(6) . 3_565 ?
C9 C10 H10 119.4 . . ?
C9 C10 H10 119.4 3_565 . ?

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
Cu1 O1 C6 O2 6.4(5) . . . . ?
Cu1 O1 C6 C8 -173.0(3) . . . . ?
Cu1 N1 N2 C2 -164.1(3) . . . . ?
Cu1 N1 C4 C3 164.8(3) . . . . ?
Cu1 N1 C4 C5 -13.9(6) . . . . ?
O1 Cu1 O1 C6 92.9(3) 2_665 . . . ?
O1 Cu1 N1 N2 -173.1(4) 2_665 . . . ?
O1 Cu1 N1 N2 106.2(3) . . . . ?
O1 Cu1 N1 C4 -56.3(4) . . . . ?
O1 Cu1 N1 C4 24.4(8) 2_665 . . . ?
O1 C6 C8 C7 18.8(5) . . . . ?
O1 C6 C8 C9 -161.2(4) . . . . ?
O2 C6 C8 C7 -160.6(3) . . . . ?
O2 C6 C8 C9 19.4(6) . . . . ?
N1 Cu1 O1 C6 -101.4(3) . . . . ?
N1 Cu1 O1 C6 11.7(7) 2_665 . . . ?
N1 Cu1 N1 N2 -60.5(3) 2_665 . . . ?
N1 Cu1 N1 C4 137.0(4) 2_665 . . . ?
N1 N2 C2 C1 178.4(4) . . . . ?
N1 N2 C2 C3 -1.0(5) . . . . ?
N2 N1 C4 C3 -0.8(5) . . . . ?
N2 N1 C4 C5 -179.5(4) . . . . ?
N2 C2 C3 C3 170.1(3) . . . 2_675 ?
N2 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C3 -9.1(7) . . . 2_675 ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 N1 0.2(5) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C3 C3 C4 N1 -170.5(4) 2_675 . . . ?
C3 C3 C4 C5 8.0(7) 2_675 . . . ?
C4 N1 N2 C2 1.1(5) . . . . ?
C6 C8 C9 C10 179.5(3) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C7 C8 C6 -179.7(4) 3_565 . . . ?
C8 C7 C8 C9 0.2(3) 3_565 . . . ?
C8 C9 C10 C9 0.2(3) . . . 3_565 ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p6
_database_code_depnum_ccdc_archive 'CCDC 1032455'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Cu2 N4 O9'
_chemical_formula_weight         719.68

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           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.141(2)
_cell_length_b                   11.587(2)
_cell_length_c                   12.965(3)
_cell_angle_alpha                108.642(3)
_cell_angle_beta                 100.671(4)
_cell_angle_gamma                91.455(4)
_cell_volume                     1552.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7557
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5332
_reflns_number_gt                3289
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1080P)²+4.0232P] 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         5332
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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 0.96048(9) 0.97089(8) 1.39030(8) 0.0286(3) Uani 1 1 d . . .
Cu2 Cu 0.55076(9) 0.58439(9) 0.59648(8) 0.0338(3) Uani 1 1 d . . .
O1 O 0.1979(5) 1.0324(6) 0.5620(5) 0.0475(16) Uani 1 1 d . . .
O2 O 0.1329(5) 0.9841(6) 0.3789(5) 0.0419(15) Uani 1 1 d . . .
O3 O 0.4418(6) 0.6963(6) 0.5482(5) 0.0503(17) Uani 1 1 d . . .
O4 O 0.3530(6) 0.5513(6) 0.3897(6) 0.0552(18) Uani 1 1 d . . .
O5 O 0.6665(6) 0.6302(6) 0.5127(5) 0.0499(17) Uani 1 1 d . . .
O6 O 0.5818(6) 0.4844(6) 0.3530(5) 0.0436(16) Uani 1 1 d . . .
O7 O 1.0342(7) 0.8479(5) 0.5736(5) 0.0522(18) Uani 1 1 d . . .
O8 O 0.9779(5) 0.8049(5) 0.3930(4) 0.0341(13) Uani 1 1 d . . .
N1 N 0.7361(8) 0.7911(8) 0.7429(6) 0.056(2) Uani 1 1 d . . .
H1 H 0.7505 0.7935 0.6807 0.068 Uiso 1 1 calc R . .
N2 N 0.6552(6) 0.7104(6) 0.7516(5) 0.0360(17) Uani 1 1 d . . .
N3 N 0.8007(7) 1.0290(7) 1.2066(6) 0.046(2) Uani 1 1 d . . .
H3 H 0.7938 1.0943 1.2595 0.055 Uiso 1 1 calc R . .
N4 N 0.8660(7) 0.9382(6) 1.2222(5) 0.0342(16) Uani 1 1 d . . .
C1 C 0.6680(13) 1.0931(12) 1.0609(11) 0.095(5) Uani 1 1 d . . .
H1A H 0.5879 1.0847 1.0765 0.142 Uiso 1 1 calc R . .
H1B H 0.6613 1.0742 0.9822 0.142 Uiso 1 1 calc R . .
H1C H 0.7037 1.1757 1.0987 0.142 Uiso 1 1 calc R . .
C2 C 0.7476(10) 1.0071(9) 1.1003(8) 0.053(3) Uani 1 1 d . . .
C3 C 0.7780(9) 0.8953(8) 1.0418(7) 0.042(2) Uani 1 1 d . . .
C4 C 0.8536(9) 0.8563(8) 1.1235(7) 0.041(2) Uani 1 1 d . . .
C5 C 0.9152(11) 0.7417(9) 1.1100(8) 0.061(3) Uani 1 1 d . . .
H5A H 1.0007 0.7581 1.1121 0.092 Uiso 1 1 calc R . .
H5B H 0.8783 0.6817 1.0399 0.092 Uiso 1 1 calc R . .
H5C H 0.9065 0.7112 1.1691 0.092 Uiso 1 1 calc R . .
C6 C 0.5787(12) 0.6656(10) 0.9002(8) 0.069(4) Uani 1 1 d . . .
H6A H 0.5094 0.7103 0.9168 0.103 Uiso 1 1 calc R . .
H6B H 0.6233 0.6540 0.9664 0.103 Uiso 1 1 calc R . .
H6C H 0.5508 0.5875 0.8446 0.103 Uiso 1 1 calc R . .
C7 C 0.6593(9) 0.7348(8) 0.8583(7) 0.041(2) Uani 1 1 d . . .
C8 C 0.7495(9) 0.8341(9) 0.9235(7) 0.049(3) Uani 1 1 d . . .
C9 C 0.7921(11) 0.8676(11) 0.8412(8) 0.068(3) Uani 1 1 d . . .
C10 C 0.8909(14) 0.9668(16) 0.8572(11) 0.125(7) Uani 1 1 d . . .
H10A H 0.9699 0.9365 0.8690 0.188 Uiso 1 1 calc R . .
H10B H 0.8854 1.0360 0.9205 0.188 Uiso 1 1 calc R . .
H10C H 0.8803 0.9911 0.7921 0.188 Uiso 1 1 calc R . .
C11 C 0.2127(8) 1.0099(7) 0.4639(7) 0.0325(19) Uani 1 1 d . . .
C12 C 0.3456(9) 1.0169(9) 0.4518(8) 0.051(3) Uani 1 1 d . . .
H12A H 0.3655 1.0958 0.4451 0.061 Uiso 1 1 calc R . .
H12B H 0.3971 1.0139 0.5198 0.061 Uiso 1 1 calc R . .
C13 C 0.3788(8) 0.9200(9) 0.3563(8) 0.046(2) Uani 1 1 d . . .
C14 C 0.4380(11) 0.9545(12) 0.2829(10) 0.070(3) Uani 1 1 d . . .
H14 H 0.4527 1.0371 0.2930 0.084 Uiso 1 1 calc R . .
C15 C 0.4752(11) 0.8690(13) 0.1960(9) 0.065(3) Uani 1 1 d . . .
H15 H 0.5178 0.8938 0.1504 0.078 Uiso 1 1 calc R . .
C16 C 0.4490(13) 0.7487(14) 0.1779(10) 0.087(5) Uani 1 1 d . . .
H16 H 0.4699 0.6907 0.1171 0.104 Uiso 1 1 calc R . .
C17 C 0.3911(13) 0.7110(11) 0.2495(9) 0.077(4) Uani 1 1 d . . .
H17 H 0.3767 0.6280 0.2380 0.093 Uiso 1 1 calc R . .
C18 C 0.3550(10) 0.7959(10) 0.3375(9) 0.056(3) Uani 1 1 d . . .
C19 C 0.2952(10) 0.7501(10) 0.4163(9) 0.056(3) Uani 1 1 d . . .
H19A H 0.2872 0.8192 0.4802 0.067 Uiso 1 1 calc R . .
H19B H 0.2136 0.7119 0.3783 0.067 Uiso 1 1 calc R . .
C20 C 0.3697(8) 0.6589(8) 0.4558(8) 0.036(2) Uani 1 1 d . . .
C21 C 0.6523(8) 0.5773(8) 0.4082(8) 0.039(2) Uani 1 1 d . . .
C22 C 0.7293(9) 0.6332(9) 0.3464(9) 0.048(2) Uani 1 1 d . . .
H22A H 0.6744 0.6543 0.2891 0.058 Uiso 1 1 calc R . .
H22B H 0.7743 0.7083 0.3984 0.058 Uiso 1 1 calc R . .
C23 C 0.8186(9) 0.5510(8) 0.2935(7) 0.042(2) Uani 1 1 d . . .
C24 C 0.7850(13) 0.4734(11) 0.1865(10) 0.082(4) Uani 1 1 d . . .
H24 H 0.7051 0.4700 0.1480 0.098 Uiso 1 1 calc R . .
C25 C 0.8680(16) 0.3983(12) 0.1327(11) 0.095(5) Uani 1 1 d . . .
H25 H 0.8435 0.3452 0.0602 0.114 Uiso 1 1 calc R . .
C26 C 0.9848(14) 0.4058(12) 0.1901(11) 0.080(4) Uani 1 1 d . . .
H26 H 1.0415 0.3588 0.1553 0.096 Uiso 1 1 calc R . .
C27 C 1.0200(10) 0.4804(9) 0.2966(9) 0.057(3) Uani 1 1 d . . .
H27 H 1.1000 0.4817 0.3341 0.069 Uiso 1 1 calc R . .
C28 C 0.9401(8) 0.5553(8) 0.3515(7) 0.038(2) Uani 1 1 d . . .
C29 C 0.9853(9) 0.6400(8) 0.4660(7) 0.041(2) Uani 1 1 d . . .
H29A H 1.0627 0.6145 0.4956 0.049 Uiso 1 1 calc R . .
H29B H 0.9277 0.6307 0.5110 0.049 Uiso 1 1 calc R . .
C30 C 1.0048(8) 0.7760(7) 0.4808(8) 0.036(2) Uani 1 1 d . . .
O1W O 0.7411(18) 1.2705(15) 1.3207(15) 0.224(9) Uani 1 1 d . . .
H1WA H 0.7750 1.2891 1.2738 0.269 Uiso 1 1 d R . .
H1WB H 0.6651 1.2794 1.3059 0.269 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.949(5) 1_556 ?
Cu1 O2 1.960(6) 1_656 ?
Cu1 O1 1.979(6) 2_677 ?
Cu1 O7 1.996(6) 2_777 ?
Cu1 N4 2.146(6) . ?
Cu1 Cu1 2.6715(19) 2_778 ?
Cu2 O4 1.962(7) 2_666 ?
Cu2 O3 1.966(6) . ?
Cu2 O6 1.969(6) 2_666 ?
Cu2 O5 1.994(6) . ?
Cu2 N2 2.168(6) . ?
Cu2 Cu2 2.660(2) 2_666 ?
O1 C11 1.257(10) . ?
O1 Cu1 1.979(6) 2_677 ?
O2 C11 1.228(10) . ?
O2 Cu1 1.960(6) 1_454 ?
O3 C20 1.250(10) . ?
O4 C20 1.253(11) . ?
O4 Cu2 1.962(7) 2_666 ?
O5 C21 1.274(11) . ?
O6 C21 1.243(10) . ?
O6 Cu2 1.969(6) 2_666 ?
O7 C30 1.204(10) . ?
O7 Cu1 1.996(6) 2_777 ?
O8 C30 1.272(10) . ?
O8 Cu1 1.949(5) 1_554 ?
N1 C9 1.324(12) . ?
N1 N2 1.327(9) . ?
N2 C7 1.313(10) . ?
N3 C2 1.334(12) . ?
N3 N4 1.340(10) . ?
N4 C4 1.307(11) . ?
C1 C2 1.499(15) . ?
C2 C3 1.362(14) . ?
C3 C4 1.425(13) . ?
C3 C8 1.439(12) . ?
C4 C5 1.486(13) . ?
C6 C7 1.471(12) . ?
C7 C8 1.432(12) . ?
C8 C9 1.399(12) . ?
C9 C10 1.510(14) . ?
C11 C12 1.521(12) . ?
C12 C13 1.494(13) . ?
C13 C18 1.389(14) . ?
C13 C14 1.401(13) . ?
C14 C15 1.379(16) . ?
C15 C16 1.351(18) . ?
C16 C17 1.391(16) . ?
C17 C18 1.380(14) . ?
C18 C19 1.532(13) . ?
C19 C20 1.517(12) . ?
C21 C22 1.535(11) . ?
C22 C23 1.500(13) . ?
C23 C24 1.366(14) . ?
C23 C28 1.413(13) . ?
C24 C25 1.410(19) . ?
C25 C26 1.359(19) . ?
C26 C27 1.352(16) . ?
C27 C28 1.390(13) . ?
C28 C29 1.479(12) . ?
C29 C30 1.531(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
O8 Cu1 O2 89.0(3) 1_556 1_656 ?
O8 Cu1 O1 89.5(3) 1_556 2_677 ?
O2 Cu1 O1 167.1(3) 1_656 2_677 ?
O8 Cu1 O7 165.7(2) 1_556 2_777 ?
O2 Cu1 O7 87.5(3) 1_656 2_777 ?
O1 Cu1 O7 90.9(3) 2_677 2_777 ?
O8 Cu1 N4 101.8(2) 1_556 . ?
O2 Cu1 N4 102.3(3) 1_656 . ?
O1 Cu1 N4 90.5(3) 2_677 . ?
O7 Cu1 N4 92.5(3) 2_777 . ?
O8 Cu1 Cu1 82.88(16) 1_556 2_778 ?
O2 Cu1 Cu1 87.34(18) 1_656 2_778 ?
O1 Cu1 Cu1 79.74(19) 2_677 2_778 ?
O7 Cu1 Cu1 83.17(19) 2_777 2_778 ?
N4 Cu1 Cu1 169.2(2) . 2_778 ?
O4 Cu2 O3 167.2(3) 2_666 . ?
O4 Cu2 O6 89.4(3) 2_666 2_666 ?
O3 Cu2 O6 91.2(3) . 2_666 ?
O4 Cu2 O5 90.2(3) 2_666 . ?
O3 Cu2 O5 86.5(3) . . ?
O6 Cu2 O5 167.5(3) 2_666 . ?
O4 Cu2 N2 92.6(3) 2_666 . ?
O3 Cu2 N2 99.8(3) . . ?
O6 Cu2 N2 101.8(2) 2_666 . ?
O5 Cu2 N2 90.7(3) . . ?
O4 Cu2 Cu2 81.1(2) 2_666 2_666 ?
O3 Cu2 Cu2 86.4(2) . 2_666 ?
O6 Cu2 Cu2 82.12(17) 2_666 2_666 ?
O5 Cu2 Cu2 85.51(19) . 2_666 ?
N2 Cu2 Cu2 172.6(2) . 2_666 ?
C11 O1 Cu1 126.4(6) . 2_677 ?
C11 O2 Cu1 119.0(5) . 1_454 ?
C20 O3 Cu2 119.8(6) . . ?
C20 O4 Cu2 126.2(6) . 2_666 ?
C21 O5 Cu2 120.1(6) . . ?
C21 O6 Cu2 125.9(6) . 2_666 ?
C30 O7 Cu1 123.9(6) . 2_777 ?
C30 O8 Cu1 124.9(5) . 1_554 ?
C9 N1 N2 112.2(7) . . ?
C7 N2 N1 106.4(7) . . ?
C7 N2 Cu2 137.5(6) . . ?
N1 N2 Cu2 116.1(5) . . ?
C2 N3 N4 112.8(7) . . ?
C4 N4 N3 105.3(7) . . ?
C4 N4 Cu1 139.9(6) . . ?
N3 N4 Cu1 114.7(5) . . ?
N3 C2 C3 106.9(9) . . ?
N3 C2 C1 123.4(10) . . ?
C3 C2 C1 129.7(10) . . ?
C2 C3 C4 104.3(8) . . ?
C2 C3 C8 128.3(9) . . ?
C4 C3 C8 127.2(9) . . ?
N4 C4 C3 110.7(8) . . ?
N4 C4 C5 119.8(9) . . ?
C3 C4 C5 129.5(9) . . ?
N2 C7 C8 111.3(8) . . ?
N2 C7 C6 121.9(8) . . ?
C8 C7 C6 126.8(8) . . ?
C9 C8 C7 101.8(8) . . ?
C9 C8 C3 128.1(8) . . ?
C7 C8 C3 129.6(8) . . ?
N1 C9 C8 108.3(8) . . ?
N1 C9 C10 123.9(9) . . ?
C8 C9 C10 127.6(10) . . ?
O2 C11 O1 127.5(8) . . ?
O2 C11 C12 117.6(8) . . ?
O1 C11 C12 114.9(8) . . ?
C13 C12 C11 116.6(8) . . ?
C18 C13 C14 118.0(9) . . ?
C18 C13 C12 122.7(8) . . ?
C14 C13 C12 119.2(9) . . ?
C15 C14 C13 121.7(11) . . ?
C16 C15 C14 119.3(11) . . ?
C15 C16 C17 120.6(11) . . ?
C18 C17 C16 120.5(12) . . ?
C17 C18 C13 119.9(10) . . ?
C17 C18 C19 118.6(10) . . ?
C13 C18 C19 121.5(9) . . ?
C20 C19 C18 111.8(8) . . ?
O3 C20 O4 126.2(8) . . ?
O3 C20 C19 118.6(9) . . ?
O4 C20 C19 115.2(9) . . ?
O6 C21 O5 125.2(8) . . ?
O6 C21 C22 117.9(9) . . ?
O5 C21 C22 116.9(8) . . ?
C23 C22 C21 114.2(7) . . ?
C24 C23 C28 118.6(10) . . ?
C24 C23 C22 120.4(11) . . ?
C28 C23 C22 120.9(8) . . ?
C23 C24 C25 122.0(14) . . ?
C26 C25 C24 118.1(12) . . ?
C27 C26 C25 121.2(12) . . ?
C26 C27 C28 121.8(12) . . ?
C27 C28 C23 118.2(9) . . ?
C27 C28 C29 119.6(9) . . ?
C23 C28 C29 122.1(8) . . ?
C28 C29 C30 117.1(7) . . ?
O7 C30 O8 124.9(8) . . ?
O7 C30 C29 118.5(8) . . ?
O8 C30 C29 116.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.157
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p7
_database_code_depnum_ccdc_archive 'CCDC 1032456'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-01-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H27 Cu2 N4 O7, H2 O'
_chemical_formula_sum            'C25 H29 Cu2 N4 O8'
_chemical_formula_weight         640.60
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.5804(16)
_cell_length_b                   11.6236(16)
_cell_length_c                   12.3308(18)
_cell_angle_alpha                113.262(2)
_cell_angle_beta                 114.306(2)
_cell_angle_gamma                96.107(2)
_cell_volume                     1316.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3019
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1090
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.97637(5) 0.86622(5) 0.89115(5) 0.02473(17) Uani 1 1 d . . .
Cu2 Cu 0.96869(5) 0.85564(6) 1.14319(5) 0.03051(18) Uani 1 1 d . . .
C1 C 0.8227(5) 0.7175(5) 0.5343(5) 0.0404(13) Uani 1 1 d . . .
H1A H 0.7871 0.6414 0.5379 0.061 Uiso 1 1 calc R . .
H1B H 0.7968 0.6940 0.4418 0.061 Uiso 1 1 calc R . .
H1C H 0.7882 0.7862 0.5695 0.061 Uiso 1 1 calc R . .
C2 C 0.9704(4) 0.7651(4) 0.6173(4) 0.0249(10) Uani 1 1 d . . .
C3 C 1.0675(5) 0.7688(4) 0.5760(4) 0.0282(11) Uani 1 1 d . . .
C4 C 1.1908(5) 0.8194(4) 0.6935(5) 0.0311(11) Uani 1 1 d . . .
C5 C 1.3298(5) 0.8490(6) 0.7176(5) 0.0505(15) Uani 1 1 d . . .
H5A H 1.3580 0.7727 0.7095 0.076 Uiso 1 1 calc R . .
H5B H 1.3883 0.9219 0.8074 0.076 Uiso 1 1 calc R . .
H5C H 1.3330 0.8714 0.6517 0.076 Uiso 1 1 calc R . .
C6 C 0.9201(6) 0.4841(5) 0.2943(6) 0.0612(17) Uani 1 1 d . . .
H6A H 0.8495 0.4786 0.3156 0.092 Uiso 1 1 calc R . .
H6B H 0.9914 0.4635 0.3504 0.092 Uiso 1 1 calc R . .
H6C H 0.8864 0.4223 0.2003 0.092 Uiso 1 1 calc R . .
C7 C 0.9715(5) 0.6208(4) 0.3199(5) 0.0362(12) Uani 1 1 d . . .
C8 C 1.0403(5) 0.7393(4) 0.4374(4) 0.0298(11) Uani 1 1 d . . .
C9 C 1.0692(5) 0.8346(4) 0.4004(4) 0.0290(11) Uani 1 1 d . . .
C10 C 1.1442(5) 0.9788(5) 0.4874(5) 0.0402(13) Uani 1 1 d . . .
H10A H 1.2322 0.9948 0.4978 0.060 Uiso 1 1 calc R . .
H10B H 1.1513 1.0083 0.5751 0.060 Uiso 1 1 calc R . .
H10C H 1.0976 1.0262 0.4454 0.060 Uiso 1 1 calc R . .
C11 C 1.2241(5) 0.9310(5) 1.1602(5) 0.0383(13) Uani 1 1 d . . .
C12 C 1.3706(5) 1.0053(7) 1.2436(6) 0.0657(19) Uani 1 1 d . . .
H12A H 1.3836 1.0964 1.2625 0.079 Uiso 1 1 calc R . .
H12B H 1.4131 0.9675 1.1909 0.079 Uiso 1 1 calc R . .
C13 C 1.4391(5) 1.0033(6) 1.3776(5) 0.0432(14) Uani 1 1 d . . .
C14 C 1.4597(5) 0.8898(6) 1.3806(6) 0.0542(16) Uani 1 1 d . . .
H14 H 1.4319 0.8136 1.2992 0.065 Uiso 1 1 calc R . .
C15 C 1.5203(5) 0.8862(6) 1.5009(6) 0.0515(15) Uani 1 1 d . . .
H15 H 1.5340 0.8085 1.4999 0.062 Uiso 1 1 calc R . .
C16 C 0.6840(5) 0.8250(5) 1.0495(6) 0.0389(13) Uani 1 1 d . . .
C17 C 0.5599(6) 0.7746(6) 1.0558(7) 0.0637(18) Uani 1 1 d . . .
H17A H 0.5729 0.8308 1.1453 0.076 Uiso 1 1 calc R . .
H17B H 0.4830 0.7825 0.9900 0.076 Uiso 1 1 calc R . .
C18 C 0.5880(7) 0.6016(7) 1.1271(7) 0.080(2) Uani 1 1 d . . .
H18 H 0.6491 0.6683 1.2150 0.096 Uiso 1 1 calc R . .
C19 C 0.5300(5) 0.6335(5) 1.0279(6) 0.0441(13) Uani 1 1 d . . .
C20 C 0.4423(7) 0.5313(7) 0.8999(7) 0.081(2) Uani 1 1 d . . .
H20 H 0.4016 0.5497 0.8289 0.097 Uiso 1 1 calc R . .
C21 C 0.8170(5) 0.6296(5) 0.8419(5) 0.0362(12) Uani 1 1 d . . .
C22 C 0.6910(5) 0.5089(5) 0.7499(5) 0.0521(15) Uani 1 1 d . . .
H22A H 0.7175 0.4301 0.7259 0.063 Uiso 1 1 calc R . .
H22B H 0.6469 0.5062 0.8012 0.063 Uiso 1 1 calc R . .
C23 C 0.5913(5) 0.5037(5) 0.6208(5) 0.0436(14) Uani 1 1 d . . .
C24 C 0.5081(6) 0.5780(6) 0.6199(6) 0.0574(16) Uani 1 1 d . . .
H24 H 0.5124 0.6334 0.7012 0.069 Uiso 1 1 calc R . .
C25 C 0.4177(6) 0.5735(5) 0.5018(6) 0.0564(16) Uani 1 1 d . . .
H25 H 0.3611 0.6243 0.5052 0.068 Uiso 1 1 calc R . .
N1 N 1.0329(4) 0.8101(3) 0.7525(4) 0.0280(9) Uani 1 1 d . . .
N2 N 1.1644(4) 0.8431(4) 0.7954(4) 0.0292(9) Uani 1 1 d . . .
H2 H 1.2253 0.8759 0.8791 0.035 Uiso 1 1 calc R . .
N3 N 0.9579(4) 0.6469(4) 0.2188(4) 0.0415(11) Uani 1 1 d . . .
H3 H 0.9166 0.5880 0.1343 0.050 Uiso 1 1 calc R . .
N4 N 1.0164(4) 0.7763(4) 0.2652(4) 0.0332(9) Uani 1 1 d . . .
O1 O 1.1575(3) 0.9495(4) 1.2224(3) 0.0487(10) Uani 1 1 d . . .
O1W O 0.8388(7) 0.4008(6) -0.0320(6) 0.147(2) Uani 1 1 d . . .
H1WA H 0.8284 0.3373 -0.0154 0.176 Uiso 1 1 d R . .
H1WB H 0.8894 0.3937 -0.0667 0.176 Uiso 1 1 d R . .
O2 O 1.1727(3) 0.8591(3) 1.0334(3) 0.0397(8) Uani 1 1 d . . .
O3 O 0.7935(4) 0.8286(4) 1.1354(4) 0.0556(11) Uani 1 1 d . . .
O4 O 0.6691(3) 0.8641(4) 0.9663(4) 0.0497(10) Uani 1 1 d . . .
O5 O 0.8931(4) 0.6506(3) 0.9585(4) 0.0505(10) Uani 1 1 d . . .
O6 O 0.8342(3) 0.7007(3) 0.7910(3) 0.0386(8) Uani 1 1 d . . .
O7 O 0.9239(3) 0.9414(3) 1.0299(3) 0.0229(7) Uani 1 1 d . . .
H7A H 0.8273 0.9267 0.9856 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 3.0019(11) 2_777 ?
Cu1 N1 1.977(3) . ?
Cu1 O2 2.264(3) . ?
Cu1 O6 1.927(3) . ?
Cu1 O7 1.962(3) . ?
Cu1 O7 2.022(3) 2_777 ?
Cu2 N4 1.985(4) 1_556 ?
Cu2 O1 1.954(3) . ?
Cu2 O3 1.976(3) . ?
Cu2 O5 2.294(4) . ?
Cu2 O7 1.956(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.480(6) . ?
C2 C3 1.416(6) . ?
C2 N1 1.347(5) . ?
C3 C4 1.389(6) . ?
C3 C8 1.485(6) . ?
C4 C5 1.485(6) . ?
C4 N2 1.345(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.492(7) . ?
C7 C8 1.368(6) . ?
C7 N3 1.348(6) . ?
C8 C9 1.412(6) . ?
C9 C10 1.489(6) . ?
C9 N4 1.339(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.494(7) . ?
C11 O1 1.273(5) . ?
C11 O2 1.262(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(7) . ?
C13 C14 1.377(7) . ?
C13 C15 1.374(8) 2_878 ?
C14 H14 0.9300 . ?
C14 C15 1.376(7) . ?
C15 C13 1.374(8) 2_878 ?
C15 H15 0.9300 . ?
C16 C17 1.537(7) . ?
C16 O3 1.257(6) . ?
C16 O4 1.236(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C19 1.504(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.349(8) . ?
C18 C20 1.415(8) 2_667 ?
C19 C20 1.370(8) . ?
C20 C18 1.415(8) 2_667 ?
C20 H20 0.9300 . ?
C21 C22 1.526(6) . ?
C21 O5 1.240(6) . ?
C21 O6 1.263(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.505(7) . ?
C23 C24 1.360(7) . ?
C23 C25 1.371(7) 2_666 ?
C24 H24 0.9300 . ?
C24 C25 1.375(8) . ?
C25 C23 1.371(7) 2_666 ?
C25 H25 0.9300 . ?
N1 N2 1.341(5) . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N3 N4 1.353(5) . ?
N4 Cu2 1.985(4) 1_554 ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8499 . ?
O7 Cu1 2.022(3) 2_777 ?
O7 H7A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cu1 132.19(11) . 2_777 ?
N1 Cu1 O2 87.06(14) . . ?
N1 Cu1 O7 91.88(13) . 2_777 ?
O2 Cu1 Cu1 90.22(9) . 2_777 ?
O6 Cu1 Cu1 132.25(10) . 2_777 ?
O6 Cu1 N1 92.02(14) . . ?
O6 Cu1 O2 112.39(13) . . ?
O6 Cu1 O7 161.81(13) . 2_777 ?
O6 Cu1 O7 92.85(12) . . ?
O7 Cu1 Cu1 41.86(8) . 2_777 ?
O7 Cu1 Cu1 40.35(8) 2_777 2_777 ?
O7 Cu1 N1 173.59(13) . . ?
O7 Cu1 O2 94.92(12) . . ?
O7 Cu1 O2 85.54(12) 2_777 . ?
O7 Cu1 O7 82.21(12) . 2_777 ?
N4 Cu2 O5 90.12(14) 1_556 . ?
O1 Cu2 N4 90.70(15) . 1_556 ?
O1 Cu2 O3 155.03(17) . . ?
O1 Cu2 O5 113.39(14) . . ?
O1 Cu2 O7 88.50(13) . . ?
O3 Cu2 N4 85.99(15) . 1_556 ?
O3 Cu2 O5 91.39(16) . . ?
O7 Cu2 N4 177.47(14) . 1_556 ?
O7 Cu2 O3 93.73(13) . . ?
O7 Cu2 O5 92.40(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 129.5(4) . . ?
N1 C2 C1 121.4(4) . . ?
N1 C2 C3 109.1(4) . . ?
C2 C3 C8 125.7(4) . . ?
C4 C3 C2 105.9(4) . . ?
C4 C3 C8 128.0(4) . . ?
C3 C4 C5 131.9(4) . . ?
N2 C4 C3 106.1(4) . . ?
N2 C4 C5 122.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C8 C7 C6 131.7(4) . . ?
N3 C7 C6 122.2(4) . . ?
N3 C7 C8 106.0(4) . . ?
C7 C8 C3 127.9(4) . . ?
C7 C8 C9 106.6(4) . . ?
C9 C8 C3 125.1(4) . . ?
C8 C9 C10 129.7(4) . . ?
N4 C9 C8 109.2(4) . . ?
N4 C9 C10 121.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 116.9(5) . . ?
O2 C11 C12 119.1(5) . . ?
O2 C11 O1 123.9(4) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.7(4) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C14 C13 C12 121.0(6) . . ?
C15 C13 C12 121.0(6) 2_878 . ?
C15 C13 C14 117.9(5) 2_878 . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C15 C14 120.4(5) 2_878 . ?
C13 C15 H15 119.8 2_878 . ?
C14 C15 H15 119.8 . . ?
O3 C16 C17 116.1(5) . . ?
O4 C16 C17 118.0(5) . . ?
O4 C16 O3 125.8(4) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C17 C16 114.0(4) . . ?
C19 C17 H17A 108.8 . . ?
C19 C17 H17B 108.8 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C20 121.3(6) . 2_667 ?
C20 C18 H18 119.3 2_667 . ?
C18 C19 C17 121.8(6) . . ?
C18 C19 C20 116.9(5) . . ?
C20 C19 C17 121.2(6) . . ?
C18 C20 H20 119.1 2_667 . ?
C19 C20 C18 121.7(6) . 2_667 ?
C19 C20 H20 119.1 . . ?
O5 C21 C22 118.7(4) . . ?
O5 C21 O6 125.4(5) . . ?
O6 C21 C22 115.9(5) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.5(4) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 C25 116.3(5) . 2_666 ?
C25 C23 C22 121.6(6) 2_666 . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C25 C24 121.9(6) 2_666 . ?
C23 C25 H25 119.1 2_666 . ?
C24 C25 H25 119.1 . . ?
C2 N1 Cu1 134.4(3) . . ?
N2 N1 Cu1 118.0(3) . . ?
N2 N1 C2 106.3(3) . . ?
C4 N2 H2 123.7 . . ?
N1 N2 C4 112.7(4) . . ?
N1 N2 H2 123.7 . . ?
C7 N3 H3 123.8 . . ?
C7 N3 N4 112.4(4) . . ?
N4 N3 H3 123.8 . . ?
C9 N4 Cu2 129.4(3) . 1_554 ?
C9 N4 N3 105.7(4) . . ?
N3 N4 Cu2 121.6(3) . 1_554 ?
C11 O1 Cu2 125.9(3) . . ?
H1WA O1W H1WB 109.5 . . ?
C11 O2 Cu1 119.5(3) . . ?
C16 O3 Cu2 129.2(3) . . ?
C21 O5 Cu2 121.0(3) . . ?
C21 O6 Cu1 123.9(3) . . ?
Cu1 O7 Cu1 97.79(11) . 2_777 ?
Cu1 O7 H7A 109.6 . . ?
Cu1 O7 H7A 109.6 2_777 . ?
Cu2 O7 Cu1 109.27(13) . . ?
Cu2 O7 Cu1 120.25(14) . 2_777 ?
Cu2 O7 H7A 109.6 . . ?


