# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1441392'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_audit_creation_date             2015-11-09
_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         'C17 H12 Cu N4 O5'
_chemical_formula_sum            'C17 H12 Cu N4 O5'
_chemical_formula_weight         415.85
_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                   7.052(4)
_cell_length_b                   10.386(6)
_cell_length_c                   11.404(7)
_cell_angle_alpha                85.415(9)
_cell_angle_beta                 77.055(10)
_cell_angle_gamma                77.165(9)
_cell_volume                     793.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9213
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_power             1.5
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2351
_reflns_number_total             3216
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0851
_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     iterative
_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 0.2491(4) 0.5375(3) 0.8041(3) 0.0308(10) Uani 0.62(3) 1 d P A 1
N1 N 0.2497(3) 0.3873(2) 0.70261(19) 0.0377(5) Uani 1 1 d . . .
O1 O 0.2249(3) 0.67033(17) 0.91898(17) 0.0511(5) Uani 1 1 d . . .
O3 O 0.2651(3) 0.6760(2) 0.67190(18) 0.0565(6) Uani 1 1 d . . .
C11 C 0.2339(4) 0.6183(2) 1.0240(2) 0.0347(6) Uani 1 1 d . A .
N2 N 0.2589(3) 0.42403(19) 0.94597(18) 0.0321(5) Uani 1 1 d . . .
N3 N 0.2519(3) 0.49031(19) 1.04835(18) 0.0358(5) Uani 1 1 d . A .
C8 C 0.2989(3) 0.2137(2) 0.8589(2) 0.0327(6) Uani 1 1 d . . .
C1 C 0.2374(4) 0.4170(3) 0.5889(3) 0.0496(8) Uani 1 1 d . A .
H1 H 0.2201 0.5057 0.5645 0.060 Uiso 1 1 calc R . .
C12 C 0.2256(3) 0.7021(2) 1.1233(2) 0.0330(6) Uani 1 1 d . . .
O5 O -0.0502(4) 0.7018(2) 0.7443(2) 0.0729(7) Uani 1 1 d . . .
O2 O 0.3320(3) 0.51874(18) 1.25486(18) 0.0515(5) Uani 1 1 d . . .
H2 H 0.3187 0.4775 1.1999 0.077 Uiso 1 1 calc R A .
C9 C 0.2814(3) 0.2553(2) 0.7382(2) 0.0335(6) Uani 1 1 d . A .
O4 O 0.0617(3) 0.83891(18) 0.60862(18) 0.0600(6) Uani 1 1 d . . .
N4 N 0.0869(4) 0.7429(2) 0.6744(2) 0.0456(6) Uani 1 1 d . A .
C4 C 0.2974(4) 0.1580(3) 0.6547(3) 0.0404(7) Uani 1 1 d . . .
C13 C 0.2684(4) 0.6505(3) 1.2338(2) 0.0367(6) Uani 1 1 d . A .
C16 C 0.1582(4) 0.9208(3) 1.1998(3) 0.0447(7) Uani 1 1 d . . .
H16 H 0.1232 1.0119 1.1882 0.054 Uiso 1 1 calc R A .
C6 C 0.3549(4) -0.0162(3) 0.8033(3) 0.0496(8) Uani 1 1 d . . .
H6 H 0.3820 -0.1056 0.8252 0.060 Uiso 1 1 calc R A .
C17 C 0.1705(4) 0.8390(2) 1.1085(2) 0.0394(6) Uani 1 1 d . A .
H17 H 0.1419 0.8754 1.0356 0.047 Uiso 1 1 calc R . .
C10 C 0.2830(4) 0.2987(2) 0.9558(2) 0.0339(6) Uani 1 1 d . A .
H10 H 0.2909 0.2593 1.0312 0.041 Uiso 1 1 calc R . .
C14 C 0.2544(4) 0.7338(3) 1.3256(2) 0.0436(7) Uani 1 1 d . . .
H14 H 0.2836 0.6989 1.3987 0.052 Uiso 1 1 calc R A .
C2 C 0.2482(5) 0.3269(3) 0.5038(3) 0.0551(8) Uani 1 1 d . . .
H2A H 0.2356 0.3546 0.4258 0.066 Uiso 1 1 calc R A .
C5 C 0.3343(4) 0.0225(3) 0.6898(3) 0.0473(7) Uani 1 1 d . A .
H5 H 0.3446 -0.0408 0.6341 0.057 Uiso 1 1 calc R . .
C7 C 0.3350(4) 0.0795(2) 0.8870(3) 0.0417(7) Uani 1 1 d . A .
H7 H 0.3466 0.0519 0.9652 0.050 Uiso 1 1 calc R . .
C3 C 0.2776(4) 0.1977(3) 0.5368(3) 0.0488(7) Uani 1 1 d . A .
H3 H 0.2847 0.1349 0.4814 0.059 Uiso 1 1 calc R . .
C15 C 0.1974(4) 0.8682(3) 1.3086(3) 0.0448(7) Uani 1 1 d . A .
H15 H 0.1853 0.9239 1.3710 0.054 Uiso 1 1 calc R . .
Cu1' Cu 0.219(2) 0.5358(6) 0.8085(6) 0.0727(19) Uani 0.38(3) 1 d P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.014(4) . ?
Cu1 O1 1.932(4) . ?
Cu1 O3 2.001(3) . ?
Cu1 N2 1.929(4) . ?
N1 C1 1.326(3) . ?
N1 C9 1.382(3) . ?
N1 Cu1' 1.979(7) . ?
O1 C11 1.282(3) . ?
O1 Cu1' 1.967(7) . ?
O3 N4 1.289(3) . ?
O3 Cu1' 2.067(8) . ?
C11 N3 1.320(3) . ?
C11 C12 1.466(4) . ?
N2 N3 1.388(3) . ?
N2 C10 1.274(3) . ?
N2 Cu1' 1.909(6) . ?
C8 C9 1.433(4) . ?
C8 C10 1.439(3) . ?
C8 C7 1.385(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C12 C13 1.399(4) . ?
C12 C17 1.396(4) . ?
O5 N4 1.239(3) . ?
O2 H2 0.8200 . ?
O2 C13 1.361(3) . ?
C9 C4 1.413(4) . ?
O4 N4 1.205(3) . ?
C4 C5 1.415(4) . ?
C4 C3 1.402(4) . ?
C13 C14 1.383(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C16 C15 1.375(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.354(4) . ?
C6 C7 1.397(4) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.347(4) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 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 N1 172.06(18) . . ?
O1 Cu1 O3 89.33(15) . . ?
O3 Cu1 N1 97.31(16) . . ?
N2 Cu1 N1 92.47(15) . . ?
N2 Cu1 O1 81.32(15) . . ?
N2 Cu1 O3 169.0(2) . . ?
C1 N1 Cu1 116.8(2) . . ?
C1 N1 C9 117.5(2) . . ?
C1 N1 Cu1' 117.4(3) . . ?
C9 N1 Cu1 125.34(19) . . ?
C9 N1 Cu1' 125.1(2) . . ?
Cu1' N1 Cu1 5.9(4) . . ?
Cu1 O1 Cu1' 6.1(4) . . ?
C11 O1 Cu1 111.33(18) . . ?
C11 O1 Cu1' 110.4(2) . . ?
Cu1 O3 Cu1' 5.6(4) . . ?
N4 O3 Cu1 107.46(19) . . ?
N4 O3 Cu1' 102.1(4) . . ?
O1 C11 N3 123.1(2) . . ?
O1 C11 C12 119.9(2) . . ?
N3 C11 C12 117.0(2) . . ?
N3 N2 Cu1 113.72(17) . . ?
N3 N2 Cu1' 114.7(2) . . ?
C10 N2 Cu1 129.0(2) . . ?
C10 N2 N3 117.1(2) . . ?
C10 N2 Cu1' 128.2(3) . . ?
Cu1' N2 Cu1 6.2(5) . . ?
C11 N3 N2 110.5(2) . . ?
C9 C8 C10 126.1(2) . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C10 115.7(2) . . ?
N1 C1 H1 117.4 . . ?
N1 C1 C2 125.3(3) . . ?
C2 C1 H1 117.4 . . ?
C13 C12 C11 122.7(2) . . ?
C17 C12 C11 119.1(2) . . ?
C17 C12 C13 118.2(2) . . ?
C13 O2 H2 109.5 . . ?
N1 C9 C8 121.5(2) . . ?
N1 C9 C4 119.9(2) . . ?
C4 C9 C8 118.6(2) . . ?
O5 N4 O3 117.0(2) . . ?
O4 N4 O3 119.3(3) . . ?
O4 N4 O5 123.7(3) . . ?
C9 C4 C5 120.2(3) . . ?
C3 C4 C9 119.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
O2 C13 C12 122.4(2) . . ?
O2 C13 C14 117.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
N2 C10 C8 124.8(2) . . ?
N2 C10 H10 117.6 . . ?
C8 C10 H10 117.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2A 120.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
N1 Cu1' O3 96.3(3) . . ?
O1 Cu1' N1 171.9(8) . . ?
O1 Cu1' O3 86.5(3) . . ?
N2 Cu1' N1 94.2(3) . . ?
N2 Cu1' O1 80.9(3) . . ?
N2 Cu1' O3 159.3(9) . . ?

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 N1 C1 C2 175.7(3) . . . . ?
Cu1 N1 C9 C8 6.1(3) . . . . ?
Cu1 N1 C9 C4 -173.8(2) . . . . ?
Cu1 N1 Cu1' O1 -40(5) . . . . ?
Cu1 N1 Cu1' O3 69(2) . . . . ?
Cu1 N1 Cu1' N2 -93(2) . . . . ?
Cu1 O1 C11 N3 -1.7(3) . . . . ?
Cu1 O1 C11 C12 177.8(2) . . . . ?
Cu1 O1 Cu1' N1 41(5) . . . . ?
Cu1 O1 Cu1' O3 -69(2) . . . . ?
Cu1 O1 Cu1' N2 94(2) . . . . ?
Cu1 O3 N4 O5 -7.2(3) . . . . ?
Cu1 O3 N4 O4 174.2(2) . . . . ?
Cu1 O3 Cu1' N1 -95(3) . . . . ?
Cu1 O3 Cu1' O1 78(3) . . . . ?
Cu1 O3 Cu1' N2 25(2) . . . . ?
Cu1 N2 N3 C11 1.9(3) . . . . ?
Cu1 N2 C10 C8 -3.3(4) . . . . ?
Cu1 N2 Cu1' N1 97(3) . . . . ?
Cu1 N2 Cu1' O1 -77(2) . . . . ?
Cu1 N2 Cu1' O3 -23.6(19) . . . . ?
N1 Cu1 O1 C11 41.0(15) . . . . ?
N1 Cu1 O1 Cu1' -41.4(17) . . . . ?
N1 Cu1 O3 N4 97.68(19) . . . . ?
N1 Cu1 O3 Cu1' 79(3) . . . . ?
N1 Cu1 N2 N3 -177.22(16) . . . . ?
N1 Cu1 N2 C10 7.6(3) . . . . ?
N1 Cu1 N2 Cu1' -77(2) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
N1 C9 C4 C5 178.6(2) . . . . ?
N1 C9 C4 C3 -1.0(4) . . . . ?
O1 Cu1 N1 C1 139.5(14) . . . . ?
O1 Cu1 N1 C9 -47.2(15) . . . . ?
O1 Cu1 N1 Cu1' 42.3(17) . . . . ?
O1 Cu1 O3 N4 -78.0(2) . . . . ?
O1 Cu1 O3 Cu1' -97(3) . . . . ?
O1 Cu1 N2 N3 -2.20(19) . . . . ?
O1 Cu1 N2 C10 -177.4(2) . . . . ?
O1 Cu1 N2 Cu1' 98(2) . . . . ?
O1 C11 N3 N2 -0.1(3) . . . . ?
O1 C11 C12 C13 -168.7(2) . . . . ?
O1 C11 C12 C17 12.0(4) . . . . ?
O3 Cu1 N1 C1 -7.2(3) . . . . ?
O3 Cu1 N1 C9 166.1(2) . . . . ?
O3 Cu1 N1 Cu1' -104(2) . . . . ?
O3 Cu1 O1 C11 -172.05(19) . . . . ?
O3 Cu1 O1 Cu1' 106(2) . . . . ?
O3 Cu1 N2 N3 30.2(11) . . . . ?
O3 Cu1 N2 C10 -145.0(9) . . . . ?
O3 Cu1 N2 Cu1' 130(3) . . . . ?
C11 O1 Cu1' N1 -59(5) . . . . ?
C11 O1 Cu1' O3 -169.0(3) . . . . ?
C11 O1 Cu1' N2 -5.5(6) . . . . ?
C11 C12 C13 O2 3.8(4) . . . . ?
C11 C12 C13 C14 -178.7(2) . . . . ?
C11 C12 C17 C16 179.1(2) . . . . ?
N2 Cu1 N1 C1 177.9(2) . . . . ?
N2 Cu1 N1 C9 -8.8(3) . . . . ?
N2 Cu1 N1 Cu1' 81(2) . . . . ?
N2 Cu1 O1 C11 2.1(2) . . . . ?
N2 Cu1 O1 Cu1' -80(2) . . . . ?
N2 Cu1 O3 N4 -109.9(10) . . . . ?
N2 Cu1 O3 Cu1' -129(3) . . . . ?
N3 C11 C12 C13 10.8(4) . . . . ?
N3 C11 C12 C17 -168.4(2) . . . . ?
N3 N2 C10 C8 -178.3(2) . . . . ?
N3 N2 Cu1' N1 179.3(3) . . . . ?
N3 N2 Cu1' O1 5.7(6) . . . . ?
N3 N2 Cu1' O3 59.1(16) . . . . ?
C8 C9 C4 C5 -1.4(4) . . . . ?
C8 C9 C4 C3 179.1(2) . . . . ?
C1 N1 C9 C8 179.3(2) . . . . ?
C1 N1 C9 C4 -0.6(4) . . . . ?
C1 N1 Cu1' O1 -126(5) . . . . ?
C1 N1 Cu1' O3 -16.5(7) . . . . ?
C1 N1 Cu1' N2 -178.6(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C12 C11 N3 N2 -179.67(19) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
O2 C13 C14 C15 177.9(2) . . . . ?
C9 N1 C1 C2 1.9(4) . . . . ?
C9 N1 Cu1' O1 54(5) . . . . ?
C9 N1 Cu1' O3 164.0(2) . . . . ?
C9 N1 Cu1' N2 1.9(9) . . . . ?
C9 C8 C10 N2 -3.1(4) . . . . ?
C9 C8 C7 C6 0.0(4) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
C9 C4 C3 C2 1.5(4) . . . . ?
N4 O3 Cu1' N1 103.6(5) . . . . ?
N4 O3 Cu1' O1 -84.0(5) . . . . ?
N4 O3 Cu1' N2 -136.5(14) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C17 C12 C13 O2 -176.9(2) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C17 C16 C15 C14 1.8(4) . . . . ?
C10 N2 N3 C11 177.7(2) . . . . ?
C10 N2 Cu1' N1 -3.6(9) . . . . ?
C10 N2 Cu1' O1 -177.2(2) . . . . ?
C10 N2 Cu1' O3 -123.8(11) . . . . ?
C10 C8 C9 N1 1.2(4) . . . . ?
C10 C8 C9 C4 -178.8(2) . . . . ?
C10 C8 C7 C6 -179.8(2) . . . . ?
C5 C4 C3 C2 -178.1(3) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C7 C8 C9 N1 -178.6(2) . . . . ?
C7 C8 C9 C4 1.4(3) . . . . ?
C7 C8 C10 N2 176.8(2) . . . . ?
C7 C6 C5 C4 1.4(4) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
C15 C16 C17 C12 -0.9(4) . . . . ?
Cu1' N1 C1 C2 -177.7(6) . . . . ?
Cu1' N1 C9 C8 -1.2(7) . . . . ?
Cu1' N1 C9 C4 178.9(6) . . . . ?
Cu1' O1 C11 N3 4.7(6) . . . . ?
Cu1' O1 C11 C12 -175.7(5) . . . . ?
Cu1' O3 N4 O5 -5.3(3) . . . . ?
Cu1' O3 N4 O4 176.0(3) . . . . ?
Cu1' N2 N3 C11 -4.9(6) . . . . ?
Cu1' N2 C10 C8 4.6(7) . . . . ?

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

data_1020-hk-lx-1aaa
_database_code_depnum_ccdc_archive 'CCDC 1441396'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_audit_creation_date             2015-11-09
_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         'C18 H14 Cu N4 O6'
_chemical_formula_sum            'C18 H14 Cu N4 O6'
_chemical_formula_weight         445.88
_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                   6.9484(11)
_cell_length_b                   15.176(2)
_cell_length_c                   16.475(2)
_cell_angle_alpha                90.222(11)
_cell_angle_beta                 90.699(12)
_cell_angle_gamma                91.171(12)
_cell_volume                     1736.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7661
_cell_measurement_theta_min      2.9265
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17362
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -48.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229 -178.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   -6.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229  -57.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   87.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000  -90.0000 194

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00    7.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -57.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   85.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000    0.0000 158

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   47.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -77.0000  150.0000 186

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   65.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291 -178.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   89.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   38.0000 -180.0000 186
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0489347000
_diffrn_orient_matrix_UB_12      -0.0372163000
_diffrn_orient_matrix_UB_13      -0.0163898000
_diffrn_orient_matrix_UB_21      -0.0231458000
_diffrn_orient_matrix_UB_22      -0.0250103000
_diffrn_orient_matrix_UB_23      0.0348748000
_diffrn_orient_matrix_UB_31      -0.0865782000
_diffrn_orient_matrix_UB_32      -0.0132194000
_diffrn_orient_matrix_UB_33      -0.0192104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3965
_reflns_number_total             7094
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.084
_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)+(0.0503P)²+1.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1925
_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 -0.21366(11) 0.38811(5) -0.54944(5) 0.0404(3) Uani 1 1 d . . .
Cu2 Cu -0.75105(15) 0.91635(5) 0.04778(6) 0.0601(3) Uani 1 1 d U . .
O1 O -0.2136(7) 0.6108(3) -0.1419(3) 0.0570(13) Uani 1 1 d . . .
O2 O -0.2478(7) 0.6091(3) -0.2998(3) 0.0487(12) Uani 1 1 d . . .
H2 H -0.2485 0.6034 -0.3493 0.073 Uiso 1 1 calc R . .
O3 O -0.1582(6) 0.3784(3) -0.4346(3) 0.0457(12) Uani 1 1 d . . .
O4 O -0.1793(7) 0.2585(3) -0.5556(3) 0.0450(12) Uani 1 1 d . . .
O5 O -0.3456(8) 0.1481(3) -0.5109(3) 0.0704(16) Uani 1 1 d . . .
O6 O -0.4794(7) 0.2726(3) -0.5283(3) 0.0699(16) Uani 1 1 d . . .
O7 O -0.8369(7) 1.1660(3) -0.3417(3) 0.0589(14) Uani 1 1 d . . .
O8 O -0.7950(8) 1.1567(3) -0.1852(3) 0.0552(13) Uani 1 1 d . . .
H8 H -0.8080 1.1474 -0.1366 0.083 Uiso 1 1 calc R . .
O9 O -0.7707(8) 0.9104(3) -0.0686(3) 0.0615(14) Uani 1 1 d . . .
O10 O -0.8517(10) 0.7802(4) 0.0424(4) 0.092(2) Uani 1 1 d . . .
O11 O -0.5474(9) 0.7907(4) 0.0374(4) 0.094(2) Uani 1 1 d U . .
O12 O -0.6846(9) 0.6693(3) 0.0093(3) 0.087(2) Uani 1 1 d . . .
N1 N -0.2226(7) 0.5260(3) -0.4377(3) 0.0401(13) Uani 1 1 d . . .
N2 N -0.2524(7) 0.5095(3) -0.5193(3) 0.0367(13) Uani 1 1 d . . .
N3 N -0.2578(7) 0.4076(3) -0.6660(3) 0.0357(12) Uani 1 1 d . . .
N4 N -0.3399(9) 0.2255(4) -0.5305(3) 0.0467(15) Uani 1 1 d . . .
N5 N -0.7197(7) 0.9342(3) 0.1663(3) 0.0409(14) Uani 1 1 d . . .
N6 N -0.7572(8) 1.0396(3) 0.0259(4) 0.0443(14) Uani 1 1 d . . .
N7 N -0.7855(9) 1.0600(3) -0.0544(3) 0.0509(16) Uani 1 1 d . . .
N8 N -0.6973(12) 0.7450(4) 0.0288(4) 0.0607(19) Uani 1 1 d . . .
C1 C -0.1951(13) 0.6137(6) -0.0557(5) 0.084(3) Uani 1 1 d . . .
H1A H -0.0622 0.6078 -0.0404 0.126 Uiso 1 1 calc R . .
H1B H -0.2695 0.5662 -0.0327 0.126 Uiso 1 1 calc R . .
H1C H -0.2411 0.6689 -0.0359 0.126 Uiso 1 1 calc R . .
C2 C -0.1683(9) 0.5326(4) -0.1802(4) 0.0422(16) Uani 1 1 d . . .
C3 C -0.1089(9) 0.4586(5) -0.1407(5) 0.0485(18) Uani 1 1 d . . .
H3 H -0.0955 0.4584 -0.0845 0.058 Uiso 1 1 calc R . .
C4 C -0.0688(9) 0.3837(5) -0.1860(5) 0.0486(18) Uani 1 1 d . . .
H4 H -0.0259 0.3337 -0.1594 0.058 Uiso 1 1 calc R . .
C5 C -0.0909(8) 0.3820(4) -0.2677(4) 0.0407(16) Uani 1 1 d . . .
H5 H -0.0661 0.3305 -0.2962 0.049 Uiso 1 1 calc R . .
C6 C -0.1505(8) 0.4567(4) -0.3098(4) 0.0349(15) Uani 1 1 d . . .
C7 C -0.1904(8) 0.5343(4) -0.2654(4) 0.0381(16) Uani 1 1 d . . .
C8 C -0.1785(8) 0.4531(4) -0.3978(4) 0.0353(15) Uani 1 1 d . . .
C9 C -0.3028(8) 0.5718(4) -0.5656(4) 0.0363(15) Uani 1 1 d . . .
H9 H -0.3189 0.6266 -0.5415 0.044 Uiso 1 1 calc R . .
C10 C -0.3365(8) 0.5660(4) -0.6496(4) 0.0363(15) Uani 1 1 d . . .
C11 C -0.3906(9) 0.6421(4) -0.6883(4) 0.0453(17) Uani 1 1 d . . .
H11 H -0.4054 0.6927 -0.6572 0.054 Uiso 1 1 calc R . .
C12 C -0.4244(9) 0.6472(4) -0.7719(5) 0.0465(18) Uani 1 1 d . . .
H12 H -0.4606 0.7002 -0.7950 0.056 Uiso 1 1 calc R . .
C13 C -0.4044(9) 0.5744(5) -0.8194(4) 0.0476(18) Uani 1 1 d . . .
H13 H -0.4261 0.5778 -0.8751 0.057 Uiso 1 1 calc R . .
C14 C -0.3506(9) 0.4934(4) -0.7842(4) 0.0390(16) Uani 1 1 d . . .
C15 C -0.3250(10) 0.4185(5) -0.8329(4) 0.0480(18) Uani 1 1 d . . .
H15 H -0.3465 0.4214 -0.8886 0.058 Uiso 1 1 calc R . .
C16 C -0.2695(10) 0.3431(4) -0.7990(4) 0.0509(19) Uani 1 1 d . . .
H16 H -0.2539 0.2931 -0.8308 0.061 Uiso 1 1 calc R . .
C17 C -0.2360(9) 0.3402(4) -0.7168(4) 0.0436(17) Uani 1 1 d . . .
H17 H -0.1951 0.2872 -0.6949 0.052 Uiso 1 1 calc R . .
C18 C -0.3139(8) 0.4862(4) -0.6997(4) 0.0354(15) Uani 1 1 d . . .
C19 C -0.7135(9) 0.8615(4) 0.2112(4) 0.0464(18) Uani 1 1 d . . .
H19 H -0.7311 0.8074 0.1851 0.056 Uiso 1 1 calc R . .
C20 C -0.6825(10) 0.8616(5) 0.2945(5) 0.054(2) Uani 1 1 d . . .
H20 H -0.6779 0.8089 0.3230 0.065 Uiso 1 1 calc R . .
C21 C -0.6588(9) 0.9400(5) 0.3337(5) 0.0500(18) Uani 1 1 d . . .
H21 H -0.6375 0.9413 0.3895 0.060 Uiso 1 1 calc R . .
C22 C -0.6665(9) 1.0188(4) 0.2900(4) 0.0391(16) Uani 1 1 d . . .
C23 C -0.6516(10) 1.1016(5) 0.3312(5) 0.0542(19) Uani 1 1 d . . .
H23 H -0.6318 1.1038 0.3872 0.065 Uiso 1 1 calc R . .
C24 C -0.6666(10) 1.1771(4) 0.2879(5) 0.056(2) Uani 1 1 d . . .
H24 H -0.6573 1.2312 0.3145 0.067 Uiso 1 1 calc R . .
C25 C -0.6951(10) 1.1748(4) 0.2064(5) 0.054(2) Uani 1 1 d . . .
H25 H -0.7036 1.2278 0.1787 0.064 Uiso 1 1 calc R . .
C26 C -0.7121(9) 1.0968(4) 0.1625(4) 0.0396(16) Uani 1 1 d . . .
C27 C -0.6998(8) 1.0152(4) 0.2058(4) 0.0391(16) Uani 1 1 d . . .
C28 C -0.7424(10) 1.1056(4) 0.0772(5) 0.0486(18) Uani 1 1 d . . .
H28 H -0.7523 1.1622 0.0565 0.058 Uiso 1 1 calc R . .
C29 C -0.7851(9) 0.9870(4) -0.0995(4) 0.0433(17) Uani 1 1 d . . .
C30 C -0.8071(9) 0.9964(4) -0.1878(4) 0.0415(16) Uani 1 1 d . . .
C31 C -0.8249(10) 0.9200(4) -0.2366(5) 0.0480(18) Uani 1 1 d . . .
H31 H -0.8226 0.8649 -0.2122 0.058 Uiso 1 1 calc R . .
C32 C -0.8451(10) 0.9254(5) -0.3176(5) 0.0528(19) Uani 1 1 d . . .
H32 H -0.8575 0.8740 -0.3483 0.063 Uiso 1 1 calc R . .
C33 C -0.8479(9) 1.0063(4) -0.3559(4) 0.0478(18) Uani 1 1 d . . .
H33 H -0.8604 1.0091 -0.4121 0.057 Uiso 1 1 calc R . .
C34 C -0.8318(9) 1.0831(4) -0.3105(4) 0.0442(17) Uani 1 1 d . . .
C35 C -0.8115(9) 1.0802(4) -0.2264(4) 0.0430(17) Uani 1 1 d . . .
C36 C -0.8747(12) 1.1747(5) -0.4257(5) 0.068(2) Uani 1 1 d . . .
H36A H -0.7734 1.1481 -0.4558 0.101 Uiso 1 1 calc R . .
H36B H -0.8812 1.2360 -0.4392 0.101 Uiso 1 1 calc R . .
H36C H -0.9951 1.1458 -0.4392 0.101 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 O3 1.933(4) . ?
Cu1 O4 1.989(4) . ?
Cu1 O6 2.548(5) . ?
Cu1 N2 1.931(5) . ?
Cu1 N3 1.966(5) . ?
Cu1 N4 2.624(6) . ?
Cu1 C8 2.688(7) . ?
Cu2 O9 1.923(5) . ?
Cu2 O10 2.169(6) . ?
Cu2 O11 2.405(6) . ?
Cu2 N5 1.979(6) . ?
Cu2 N6 1.907(5) . ?
Cu2 N8 2.653(6) . ?
Cu2 C29 2.667(7) . ?
O1 C1 1.425(8) . ?
O1 C2 1.386(7) . ?
O2 H2 0.8200 . ?
O2 C7 1.336(7) . ?
O3 C8 1.294(7) . ?
O4 N4 1.287(6) . ?
O5 N4 1.219(7) . ?
O6 N4 1.218(7) . ?
O7 C34 1.362(7) . ?
O7 C36 1.413(8) . ?
O8 H8 0.8200 . ?
O8 C35 1.344(7) . ?
O9 C29 1.277(7) . ?
O10 N8 1.232(8) . ?
O11 N8 1.246(8) . ?
O12 N8 1.196(7) . ?
N1 N2 1.380(7) . ?
N1 C8 1.328(7) . ?
N2 C9 1.269(7) . ?
N3 C17 1.330(7) . ?
N3 C18 1.379(7) . ?
N5 C19 1.332(8) . ?
N5 C27 1.393(8) . ?
N6 N7 1.372(7) . ?
N6 C28 1.310(8) . ?
N7 C29 1.331(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.368(9) . ?
C2 C7 1.411(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(8) . ?
C6 C7 1.418(8) . ?
C6 C8 1.462(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.403(8) . ?
C10 C11 1.379(8) . ?
C10 C18 1.475(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.416(9) . ?
C14 C15 1.404(9) . ?
C14 C18 1.417(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(9) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.386(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.357(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(9) . ?
C22 C23 1.428(9) . ?
C22 C27 1.406(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.355(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(9) . ?
C26 C27 1.435(9) . ?
C26 C28 1.425(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.469(9) . ?
C30 C31 1.410(9) . ?
C30 C35 1.425(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.343(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C34 C35 1.392(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O4 86.79(18) . . ?
O3 Cu1 O6 86.87(18) . . ?
O3 Cu1 N3 175.12(19) . . ?
O3 Cu1 N4 82.42(17) . . ?
O3 Cu1 C8 26.65(17) . . ?
O4 Cu1 O6 55.03(17) . . ?
O4 Cu1 N4 28.38(17) . . ?
O4 Cu1 C8 113.33(19) . . ?
O6 Cu1 N4 27.19(15) . . ?
O6 Cu1 C8 100.02(18) . . ?
N2 Cu1 O3 81.7(2) . . ?
N2 Cu1 O4 167.9(2) . . ?
N2 Cu1 O6 120.35(19) . . ?
N2 Cu1 N3 94.6(2) . . ?
N2 Cu1 N4 144.6(2) . . ?
N2 Cu1 C8 55.1(2) . . ?
N3 Cu1 O4 97.10(19) . . ?
N3 Cu1 O6 97.76(19) . . ?
N3 Cu1 N4 102.40(18) . . ?
N3 Cu1 C8 149.6(2) . . ?
N4 Cu1 C8 104.72(18) . . ?
O9 Cu2 O10 84.3(2) . . ?
O9 Cu2 O11 86.0(2) . . ?
O9 Cu2 N5 174.4(2) . . ?
O9 Cu2 N8 81.35(19) . . ?
O9 Cu2 C29 26.49(18) . . ?
O10 Cu2 O11 54.9(2) . . ?
O10 Cu2 N8 27.3(2) . . ?
O10 Cu2 C29 108.9(2) . . ?
O11 Cu2 N8 27.97(19) . . ?
O11 Cu2 C29 108.0(2) . . ?
N5 Cu2 O10 101.3(2) . . ?
N5 Cu2 O11 96.8(2) . . ?
N5 Cu2 N8 103.4(2) . . ?
N5 Cu2 C29 148.4(2) . . ?
N6 Cu2 O9 81.5(2) . . ?
N6 Cu2 O10 156.1(3) . . ?
N6 Cu2 O11 142.1(2) . . ?
N6 Cu2 N5 93.4(2) . . ?
N6 Cu2 N8 161.0(2) . . ?
N6 Cu2 C29 55.0(2) . . ?
N8 Cu2 C29 107.7(2) . . ?
C2 O1 C1 117.2(6) . . ?
C7 O2 H2 109.5 . . ?
C8 O3 Cu1 111.3(4) . . ?
N4 O4 Cu1 104.4(4) . . ?
N4 O6 Cu1 79.9(4) . . ?
C34 O7 C36 117.8(6) . . ?
C35 O8 H8 109.5 . . ?
C29 O9 Cu2 111.3(4) . . ?
N8 O10 Cu2 98.8(5) . . ?
N8 O11 Cu2 87.1(5) . . ?
C8 N1 N2 111.5(5) . . ?
N1 N2 Cu1 113.4(4) . . ?
C9 N2 Cu1 127.1(5) . . ?
C9 N2 N1 119.4(5) . . ?
C17 N3 Cu1 118.4(4) . . ?
C17 N3 C18 116.9(6) . . ?
C18 N3 Cu1 124.8(4) . . ?
O4 N4 Cu1 47.3(3) . . ?
O5 N4 Cu1 160.7(5) . . ?
O5 N4 O4 118.4(6) . . ?
O5 N4 O6 123.1(6) . . ?
O6 N4 Cu1 72.9(4) . . ?
O6 N4 O4 118.6(6) . . ?
C19 N5 Cu2 116.2(5) . . ?
C19 N5 C27 118.0(6) . . ?
C27 N5 Cu2 125.8(4) . . ?
N7 N6 Cu2 114.4(4) . . ?
C28 N6 Cu2 128.6(5) . . ?
C28 N6 N7 117.0(5) . . ?
C29 N7 N6 110.2(5) . . ?
O10 N8 Cu2 53.9(4) . . ?
O11 N8 Cu2 64.9(4) . . ?
O11 N8 O10 117.7(7) . . ?
O12 N8 Cu2 170.5(6) . . ?
O12 N8 O10 123.4(8) . . ?
O12 N8 O11 118.9(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 114.2(6) . . ?
C3 C2 O1 124.4(7) . . ?
C3 C2 C7 121.4(6) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.9(6) . . ?
C5 C6 C8 120.1(6) . . ?
C7 C6 C8 120.9(6) . . ?
O2 C7 C2 118.1(6) . . ?
O2 C7 C6 123.6(6) . . ?
C2 C7 C6 118.2(6) . . ?
O3 C8 Cu1 42.1(3) . . ?
O3 C8 N1 122.1(6) . . ?
O3 C8 C6 118.5(6) . . ?
N1 C8 Cu1 80.0(4) . . ?
N1 C8 C6 119.4(6) . . ?
C6 C8 Cu1 160.5(4) . . ?
N2 C9 H9 116.8 . . ?
N2 C9 C10 126.3(6) . . ?
C10 C9 H9 116.8 . . ?
C9 C10 C18 125.4(6) . . ?
C11 C10 C9 116.8(6) . . ?
C11 C10 C18 117.7(6) . . ?
C10 C11 H11 118.3 . . ?
C10 C11 C12 123.4(6) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C18 121.3(6) . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 C18 118.1(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
N3 C17 C16 124.7(6) . . ?
N3 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
N3 C18 C10 121.5(6) . . ?
N3 C18 C14 121.0(6) . . ?
C14 C18 C10 117.5(6) . . ?
N5 C19 H19 118.0 . . ?
N5 C19 C20 123.9(7) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 C27 119.0(6) . . ?
C27 C22 C23 120.5(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(7) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 118.2(7) . . ?
C25 C26 C28 116.1(6) . . ?
C28 C26 C27 125.7(6) . . ?
N5 C27 C22 120.2(6) . . ?
N5 C27 C26 121.6(6) . . ?
C22 C27 C26 118.2(6) . . ?
N6 C28 C26 124.7(6) . . ?
N6 C28 H28 117.6 . . ?
C26 C28 H28 117.6 . . ?
O9 C29 Cu2 42.2(3) . . ?
O9 C29 N7 122.4(7) . . ?
O9 C29 C30 119.7(6) . . ?
N7 C29 Cu2 80.2(4) . . ?
N7 C29 C30 117.9(6) . . ?
C30 C29 Cu2 161.8(5) . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 C35 118.5(7) . . ?
C35 C30 C29 122.3(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.0 . . ?
O7 C34 C33 124.8(7) . . ?
O7 C34 C35 114.3(6) . . ?
C33 C34 C35 120.9(6) . . ?
O8 C35 C30 123.0(7) . . ?
O8 C35 C34 118.5(6) . . ?
C34 C35 C30 118.5(6) . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 O3 C8 N1 -3.1(7) . . . . ?
Cu1 O3 C8 C6 177.3(4) . . . . ?
Cu1 O4 N4 O5 -164.1(5) . . . . ?
Cu1 O4 N4 O6 16.7(6) . . . . ?
Cu1 O6 N4 O4 -12.7(5) . . . . ?
Cu1 O6 N4 O5 168.1(6) . . . . ?
Cu1 N2 C9 C10 -1.8(9) . . . . ?
Cu1 N3 C17 C16 177.2(5) . . . . ?
Cu1 N3 C18 C10 3.3(8) . . . . ?
Cu1 N3 C18 C14 -177.3(4) . . . . ?
Cu2 O9 C29 N7 0.1(8) . . . . ?
Cu2 O9 C29 C30 -178.3(4) . . . . ?
Cu2 O10 N8 O11 12.5(8) . . . . ?
Cu2 O10 N8 O12 -169.0(6) . . . . ?
Cu2 O11 N8 O10 -11.1(7) . . . . ?
Cu2 O11 N8 O12 170.3(6) . . . . ?
Cu2 N5 C19 C20 176.6(5) . . . . ?
Cu2 N5 C27 C22 -176.0(4) . . . . ?
Cu2 N5 C27 C26 3.9(8) . . . . ?
Cu2 N6 N7 C29 -5.5(7) . . . . ?
Cu2 N6 C28 C26 1.9(10) . . . . ?
Cu2 C29 C30 C31 0.5(18) . . . . ?
Cu2 C29 C30 C35 -179.6(11) . . . . ?
O1 C2 C3 C4 179.6(6) . . . . ?
O1 C2 C7 O2 1.0(8) . . . . ?
O1 C2 C7 C6 -179.0(5) . . . . ?
O3 Cu1 O4 N4 80.0(4) . . . . ?
O3 Cu1 O6 N4 -79.5(4) . . . . ?
O3 Cu1 N2 N1 0.1(4) . . . . ?
O3 Cu1 N2 C9 -178.9(5) . . . . ?
O3 Cu1 N3 C17 136(2) . . . . ?
O3 Cu1 N3 C18 -45(2) . . . . ?
O3 Cu1 N4 O4 -97.3(4) . . . . ?
O3 Cu1 N4 O5 -50.4(14) . . . . ?
O3 Cu1 N4 O6 98.0(4) . . . . ?
O3 Cu1 C8 N1 177.3(6) . . . . ?
O3 Cu1 C8 C6 -7.1(10) . . . . ?
O4 Cu1 O3 C8 -175.0(4) . . . . ?
O4 Cu1 O6 N4 8.8(3) . . . . ?
O4 Cu1 N2 N1 17.6(12) . . . . ?
O4 Cu1 N2 C9 -161.5(8) . . . . ?
O4 Cu1 N3 C17 -6.6(5) . . . . ?
O4 Cu1 N3 C18 172.1(5) . . . . ?
O4 Cu1 N4 O5 46.9(13) . . . . ?
O4 Cu1 N4 O6 -164.7(6) . . . . ?
O4 Cu1 C8 O3 5.5(4) . . . . ?
O4 Cu1 C8 N1 -177.2(3) . . . . ?
O4 Cu1 C8 C6 -1.6(12) . . . . ?
O6 Cu1 O3 C8 -119.8(4) . . . . ?
O6 Cu1 O4 N4 -8.5(3) . . . . ?
O6 Cu1 N2 N1 81.6(4) . . . . ?
O6 Cu1 N2 C9 -97.5(5) . . . . ?
O6 Cu1 N3 C17 -62.1(5) . . . . ?
O6 Cu1 N3 C18 116.6(5) . . . . ?
O6 Cu1 N4 O4 164.7(6) . . . . ?
O6 Cu1 N4 O5 -148.3(16) . . . . ?
O6 Cu1 C8 O3 61.6(4) . . . . ?
O6 Cu1 C8 N1 -121.1(3) . . . . ?
O6 Cu1 C8 C6 54.5(12) . . . . ?
O7 C34 C35 O8 -1.5(9) . . . . ?
O7 C34 C35 C30 179.2(5) . . . . ?
O9 Cu2 O10 N8 82.1(5) . . . . ?
O9 Cu2 O11 N8 -79.0(5) . . . . ?
O9 Cu2 N5 C19 -158(2) . . . . ?
O9 Cu2 N5 C27 21(2) . . . . ?
O9 Cu2 N6 N7 4.5(4) . . . . ?
O9 Cu2 N6 C28 -177.1(6) . . . . ?
O9 Cu2 N8 O10 -94.4(5) . . . . ?
O9 Cu2 N8 O11 97.8(5) . . . . ?
O9 Cu2 N8 O12 -18(4) . . . . ?
O9 Cu2 C29 N7 -179.9(7) . . . . ?
O9 Cu2 C29 C30 4.8(12) . . . . ?
O9 C29 C30 C31 4.2(9) . . . . ?
O9 C29 C30 C35 -175.9(6) . . . . ?
O10 Cu2 O9 C29 158.2(5) . . . . ?
O10 Cu2 O11 N8 6.8(4) . . . . ?
O10 Cu2 N5 C19 16.9(5) . . . . ?
O10 Cu2 N5 C27 -164.5(5) . . . . ?
O10 Cu2 N6 N7 -49.5(8) . . . . ?
O10 Cu2 N6 C28 128.8(7) . . . . ?
O10 Cu2 N8 O11 -167.8(8) . . . . ?
O10 Cu2 N8 O12 76(4) . . . . ?
O10 Cu2 C29 O9 -22.9(5) . . . . ?
O10 Cu2 C29 N7 157.1(4) . . . . ?
O10 Cu2 C29 C30 -18.2(15) . . . . ?
O11 Cu2 O9 C29 -146.6(5) . . . . ?
O11 Cu2 O10 N8 -7.0(4) . . . . ?
O11 Cu2 N5 C19 -38.6(5) . . . . ?
O11 Cu2 N5 C27 140.0(5) . . . . ?
O11 Cu2 N6 N7 76.6(6) . . . . ?
O11 Cu2 N6 C28 -105.0(6) . . . . ?
O11 Cu2 N8 O10 167.8(8) . . . . ?
O11 Cu2 N8 O12 -116(4) . . . . ?
O11 Cu2 C29 O9 35.2(5) . . . . ?
O11 Cu2 C29 N7 -144.7(4) . . . . ?
O11 Cu2 C29 C30 40.0(15) . . . . ?
N1 N2 C9 C10 179.3(5) . . . . ?
N2 Cu1 O3 C8 1.4(4) . . . . ?
N2 Cu1 O4 N4 62.7(11) . . . . ?
N2 Cu1 O6 N4 -158.0(4) . . . . ?
N2 Cu1 N3 C17 176.4(5) . . . . ?
N2 Cu1 N3 C18 -4.9(5) . . . . ?
N2 Cu1 N4 O4 -161.3(4) . . . . ?
N2 Cu1 N4 O5 -114.4(14) . . . . ?
N2 Cu1 N4 O6 34.0(6) . . . . ?
N2 Cu1 C8 O3 -178.3(5) . . . . ?
N2 Cu1 C8 N1 -0.9(3) . . . . ?
N2 Cu1 C8 C6 174.6(13) . . . . ?
N2 N1 C8 Cu1 1.1(4) . . . . ?
N2 N1 C8 O3 3.2(8) . . . . ?
N2 N1 C8 C6 -177.2(5) . . . . ?
N2 C9 C10 C11 179.9(6) . . . . ?
N2 C9 C10 C18 -1.8(10) . . . . ?
N3 Cu1 O3 C8 42(2) . . . . ?
N3 Cu1 O4 N4 -103.0(4) . . . . ?
N3 Cu1 O6 N4 102.1(4) . . . . ?
N3 Cu1 N2 N1 -176.7(4) . . . . ?
N3 Cu1 N2 C9 4.3(5) . . . . ?
N3 Cu1 N4 O4 81.9(4) . . . . ?
N3 Cu1 N4 O5 128.9(14) . . . . ?
N3 Cu1 N4 O6 -82.8(4) . . . . ?
N3 Cu1 C8 O3 -173.6(4) . . . . ?
N3 Cu1 C8 N1 3.8(6) . . . . ?
N3 Cu1 C8 C6 179.3(11) . . . . ?
N4 Cu1 O3 C8 -146.8(4) . . . . ?
N4 Cu1 N2 N1 64.3(5) . . . . ?
N4 Cu1 N2 C9 -114.7(5) . . . . ?
N4 Cu1 N3 C17 -34.9(5) . . . . ?
N4 Cu1 N3 C18 143.8(5) . . . . ?
N4 Cu1 C8 O3 34.2(4) . . . . ?
N4 Cu1 C8 N1 -148.5(3) . . . . ?
N4 Cu1 C8 C6 27.0(12) . . . . ?
N5 Cu2 O9 C29 -27(2) . . . . ?
N5 Cu2 O10 N8 -97.3(5) . . . . ?
N5 Cu2 O11 N8 105.8(5) . . . . ?
N5 Cu2 N6 N7 -177.8(4) . . . . ?
N5 Cu2 N6 C28 0.6(6) . . . . ?
N5 Cu2 N8 O10 88.7(5) . . . . ?
N5 Cu2 N8 O11 -79.1(5) . . . . ?
N5 Cu2 N8 O12 165(4) . . . . ?
N5 Cu2 C29 O9 175.2(5) . . . . ?
N5 Cu2 C29 N7 -4.8(6) . . . . ?
N5 Cu2 C29 C30 179.9(13) . . . . ?
N5 C19 C20 C21 0.8(11) . . . . ?
N6 Cu2 O9 C29 -2.5(5) . . . . ?
N6 Cu2 O10 N8 135.7(6) . . . . ?
N6 Cu2 O11 N8 -149.7(5) . . . . ?
N6 Cu2 N5 C19 178.0(5) . . . . ?
N6 Cu2 N5 C27 -3.4(5) . . . . ?
N6 Cu2 N8 O10 -119.8(8) . . . . ?
N6 Cu2 N8 O11 72.4(9) . . . . ?
N6 Cu2 N8 O12 -44(4) . . . . ?
N6 Cu2 C29 O9 176.9(6) . . . . ?
N6 Cu2 C29 N7 -3.0(4) . . . . ?
N6 Cu2 C29 C30 -178.3(15) . . . . ?
N6 N7 C29 Cu2 3.6(5) . . . . ?
N6 N7 C29 O9 3.6(9) . . . . ?
N6 N7 C29 C30 -178.0(5) . . . . ?
N7 N6 C28 C26 -179.7(6) . . . . ?
N7 C29 C30 C31 -174.3(6) . . . . ?
N7 C29 C30 C35 5.7(9) . . . . ?
N8 Cu2 O9 C29 -174.4(5) . . . . ?
N8 Cu2 N5 C19 -10.9(5) . . . . ?
N8 Cu2 N5 C27 167.6(5) . . . . ?
N8 Cu2 N6 N7 30.0(10) . . . . ?
N8 Cu2 N6 C28 -151.7(7) . . . . ?
N8 Cu2 C29 O9 5.8(5) . . . . ?
N8 Cu2 C29 N7 -174.1(4) . . . . ?
N8 Cu2 C29 C30 10.6(15) . . . . ?
C1 O1 C2 C3 0.5(10) . . . . ?
C1 O1 C2 C7 179.8(6) . . . . ?
C2 C3 C4 C5 -1.3(10) . . . . ?
C3 C2 C7 O2 -179.6(6) . . . . ?
C3 C2 C7 C6 0.4(9) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C4 C5 C6 C8 -178.4(6) . . . . ?
C5 C6 C7 O2 179.9(6) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C5 C6 C8 Cu1 9.5(15) . . . . ?
C5 C6 C8 O3 4.1(8) . . . . ?
C5 C6 C8 N1 -175.5(5) . . . . ?
C7 C2 C3 C4 0.3(10) . . . . ?
C7 C6 C8 Cu1 -167.9(9) . . . . ?
C7 C6 C8 O3 -173.4(5) . . . . ?
C7 C6 C8 N1 7.0(8) . . . . ?
C8 Cu1 O4 N4 77.5(4) . . . . ?
C8 Cu1 O6 N4 -102.7(4) . . . . ?
C8 Cu1 N2 N1 0.9(3) . . . . ?
C8 Cu1 N2 C9 -178.1(6) . . . . ?
C8 Cu1 N3 C17 172.5(4) . . . . ?
C8 Cu1 N3 C18 -8.8(7) . . . . ?
C8 Cu1 N4 O4 -112.0(4) . . . . ?
C8 Cu1 N4 O5 -65.1(14) . . . . ?
C8 Cu1 N4 O6 83.2(4) . . . . ?
C8 N1 N2 Cu1 -1.7(6) . . . . ?
C8 N1 N2 C9 177.4(5) . . . . ?
C8 C6 C7 O2 -2.6(9) . . . . ?
C8 C6 C7 C2 177.4(5) . . . . ?
C9 C10 C11 C12 178.3(6) . . . . ?
C9 C10 C18 N3 0.9(9) . . . . ?
C9 C10 C18 C14 -178.6(6) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C10 C18 N3 179.2(5) . . . . ?
C11 C10 C18 C14 -0.3(8) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C13 C14 C15 -178.4(6) . . . . ?
C12 C13 C14 C18 -0.9(10) . . . . ?
C13 C14 C15 C16 178.4(6) . . . . ?
C13 C14 C18 N3 -178.7(6) . . . . ?
C13 C14 C18 C10 0.8(9) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C14 C18 N3 -1.1(9) . . . . ?
C15 C14 C18 C10 178.4(6) . . . . ?
C15 C16 C17 N3 1.3(11) . . . . ?
C17 N3 C18 C10 -178.0(5) . . . . ?
C17 N3 C18 C14 1.5(8) . . . . ?
C18 N3 C17 C16 -1.6(10) . . . . ?
C18 C10 C11 C12 -0.1(9) . . . . ?
C18 C14 C15 C16 0.7(10) . . . . ?
C19 N5 C27 C22 2.5(9) . . . . ?
C19 N5 C27 C26 -177.6(6) . . . . ?
C19 C20 C21 C22 0.2(10) . . . . ?
C20 C21 C22 C23 176.8(6) . . . . ?
C20 C21 C22 C27 0.3(10) . . . . ?
C21 C22 C23 C24 -177.6(6) . . . . ?
C21 C22 C27 N5 -1.7(9) . . . . ?
C21 C22 C27 C26 178.4(6) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C23 C22 C27 N5 -178.1(6) . . . . ?
C23 C22 C27 C26 2.0(9) . . . . ?
C23 C24 C25 C26 0.5(12) . . . . ?
C24 C25 C26 C27 0.3(11) . . . . ?
C24 C25 C26 C28 179.8(7) . . . . ?
C25 C26 C27 N5 178.6(6) . . . . ?
C25 C26 C27 C22 -1.6(9) . . . . ?
C25 C26 C28 N6 178.3(6) . . . . ?
C27 N5 C19 C20 -2.1(10) . . . . ?
C27 C22 C23 C24 -1.1(10) . . . . ?
C27 C26 C28 N6 -2.3(11) . . . . ?
C28 N6 N7 C29 175.9(6) . . . . ?
C28 C26 C27 N5 -0.8(10) . . . . ?
C28 C26 C27 C22 179.1(6) . . . . ?
C29 Cu2 O10 N8 92.2(5) . . . . ?
C29 Cu2 O11 N8 -94.0(5) . . . . ?
C29 Cu2 N5 C19 179.5(4) . . . . ?
C29 Cu2 N5 C27 -2.0(7) . . . . ?
C29 Cu2 N6 N7 3.1(4) . . . . ?
C29 Cu2 N6 C28 -178.5(7) . . . . ?
C29 Cu2 N8 O10 -97.0(5) . . . . ?
C29 Cu2 N8 O11 95.2(5) . . . . ?
C29 Cu2 N8 O12 -21(4) . . . . ?
C29 C30 C31 C32 -179.9(6) . . . . ?
C29 C30 C35 O8 0.4(10) . . . . ?
C29 C30 C35 C34 179.6(6) . . . . ?
C30 C31 C32 C33 0.5(11) . . . . ?
C31 C30 C35 O8 -179.7(6) . . . . ?
C31 C30 C35 C34 -0.5(9) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C32 C33 C34 O7 -178.5(6) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
C33 C34 C35 O8 179.5(6) . . . . ?
C33 C34 C35 C30 0.2(10) . . . . ?
C35 C30 C31 C32 0.2(10) . . . . ?
C36 O7 C34 C33 4.7(10) . . . . ?
C36 O7 C34 C35 -174.4(6) . . . . ?

