# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1494329'
_audit_update_record             
;
2016-07-18 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Cu2 N6'
_chemical_formula_weight         621.67

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '	-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n '

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

_cell_length_a                   8.5105(6)
_cell_length_b                   22.2428(16)
_cell_length_c                   14.5009(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0160(10)
_cell_angle_gamma                90.00
_cell_volume                     2738.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2031
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      22.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25142
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6277
_reflns_number_gt                3470
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6277
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.82539(5) 0.345905(19) 0.80585(3) 0.05654(16) Uani 1 1 d . . .
Cu2 Cu 0.74500(5) 0.25327(2) 0.49454(3) 0.05570(15) Uani 1 1 d . . .
N1 N 0.8884(3) 0.28674(12) 0.39955(19) 0.0493(7) Uani 1 1 d . . .
N2 N 1.1033(3) 0.31272(12) 0.33114(19) 0.0470(7) Uani 1 1 d . . .
N3 N 0.6564(3) 0.40556(12) 0.82384(19) 0.0496(7) Uani 1 1 d . . .
N4 N 0.4228(3) 0.45055(12) 0.82749(18) 0.0444(7) Uani 1 1 d . . .
C1 C 1.0430(4) 0.29278(15) 0.4096(2) 0.0508(9) Uani 1 1 d . . .
C2 C 0.8455(4) 0.30347(13) 0.3096(2) 0.0428(8) Uani 1 1 d . . .
C3 C 0.6974(4) 0.30451(14) 0.2620(2) 0.0506(9) Uani 1 1 d . . .
H3 H 0.6072 0.2928 0.2899 0.061 Uiso 1 1 calc R . .
C4 C 0.6915(4) 0.32362(17) 0.1719(3) 0.0595(10) Uani 1 1 d . . .
H4 H 0.5942 0.3263 0.1387 0.071 Uiso 1 1 calc R . .
C5 C 0.8258(5) 0.33896(17) 0.1288(3) 0.0678(11) Uani 1 1 d . . .
H5 H 0.8163 0.3505 0.0671 0.081 Uiso 1 1 calc R . .
C6 C 0.9717(4) 0.33768(16) 0.1741(3) 0.0588(10) Uani 1 1 d . . .
H6 H 1.0616 0.3483 0.1449 0.071 Uiso 1 1 calc R . .
C7 C 0.9789(4) 0.31973(14) 0.2657(2) 0.0432(8) Uani 1 1 d . . .
C8 C 1.1404(5) 0.2794(2) 0.4960(3) 0.0862(13) Uani 1 1 d . . .
H8A H 1.0743 0.2641 0.5416 0.129 Uiso 1 1 calc R . .
H8B H 1.1913 0.3155 0.5186 0.129 Uiso 1 1 calc R . .
H8C H 1.2186 0.2499 0.4836 0.129 Uiso 1 1 calc R . .
C9 C 1.2724(4) 0.32227(16) 0.3177(3) 0.0545(9) Uani 1 1 d . . .
H9A H 1.2852 0.3283 0.2524 0.065 Uiso 1 1 calc R . .
H9B H 1.3306 0.2864 0.3369 0.065 Uiso 1 1 calc R . .
C10 C 1.3411(4) 0.37509(15) 0.3706(2) 0.0490(9) Uani 1 1 d . . .
C11 C 1.3010(4) 0.43358(17) 0.3463(3) 0.0595(10) Uani 1 1 d . . .
H11 H 1.2307 0.4404 0.2953 0.071 Uiso 1 1 calc R . .
C12 C 1.3629(4) 0.48159(16) 0.3957(3) 0.0584(10) Uani 1 1 d . . .
H12 H 1.3338 0.5203 0.3772 0.070 Uiso 1 1 calc R . .
C13 C 1.4675(4) 0.47425(14) 0.4723(2) 0.0457(8) Uani 1 1 d . . .
C14 C 1.5084(4) 0.41543(16) 0.4961(3) 0.0645(10) Uani 1 1 d . . .
H14 H 1.5788 0.4085 0.5470 0.077 Uiso 1 1 calc R . .
C15 C 1.4465(4) 0.36701(16) 0.4456(3) 0.0635(10) Uani 1 1 d . . .
H15 H 1.4770 0.3282 0.4630 0.076 Uiso 1 1 calc R . .
C18 C 0.5028(4) 0.40044(15) 0.8033(2) 0.0477(8) Uani 1 1 d . . .
C19 C 0.6783(4) 0.46199(14) 0.8638(2) 0.0439(8) Uani 1 1 d . . .
C20 C 0.8147(4) 0.49009(16) 0.8988(2) 0.0547(9) Uani 1 1 d . . .
H20 H 0.9122 0.4714 0.8971 0.066 Uiso 1 1 calc R . .
C21 C 0.8018(5) 0.54636(18) 0.9361(2) 0.0618(10) Uani 1 1 d . . .
H21 H 0.8918 0.5660 0.9606 0.074 Uiso 1 1 calc R . .
C22 C 0.6559(5) 0.57465(17) 0.9379(3) 0.0650(10) Uani 1 1 d . . .
H22 H 0.6510 0.6131 0.9628 0.078 Uiso 1 1 calc R . .
C23 C 0.5185(4) 0.54733(16) 0.9037(2) 0.0564(9) Uani 1 1 d . . .
H23 H 0.4211 0.5661 0.9057 0.068 Uiso 1 1 calc R . .
C24 C 0.5334(4) 0.49060(14) 0.8665(2) 0.0448(8) Uani 1 1 d . . .
C25 C 0.4243(4) 0.34688(16) 0.7605(3) 0.0665(11) Uani 1 1 d . . .
H25A H 0.5009 0.3158 0.7536 0.100 Uiso 1 1 calc R . .
H25B H 0.3759 0.3574 0.7009 0.100 Uiso 1 1 calc R . .
H25C H 0.3453 0.3327 0.7993 0.100 Uiso 1 1 calc R . .
C26 C 0.2514(3) 0.45811(16) 0.8213(2) 0.0508(9) Uani 1 1 d . . .
H26A H 0.2251 0.4910 0.8613 0.061 Uiso 1 1 calc R . .
H26B H 0.2039 0.4219 0.8443 0.061 Uiso 1 1 calc R . .
C27 C 0.1800(3) 0.47052(15) 0.7252(2) 0.0450(8) Uani 1 1 d . . .
C28 C 0.2009(4) 0.52458(16) 0.6822(2) 0.0565(9) Uani 1 1 d . . .
H28 H 0.2634 0.5539 0.7121 0.068 Uiso 1 1 calc R . .
C29 C 0.1311(4) 0.53620(15) 0.5956(2) 0.0544(9) Uani 1 1 d . . .
H29 H 0.1468 0.5734 0.5687 0.065 Uiso 1 1 calc R . .
C30 C 0.0373(3) 0.49369(14) 0.5472(2) 0.0443(8) Uani 1 1 d . . .
C31 C 0.0168(4) 0.43955(16) 0.5919(3) 0.0633(11) Uani 1 1 d . . .
H31 H -0.0457 0.4100 0.5625 0.076 Uiso 1 1 calc R . .
C32 C 0.0865(4) 0.42847(17) 0.6787(3) 0.0634(10) Uani 1 1 d . . .
H32 H 0.0699 0.3916 0.7067 0.076 Uiso 1 1 calc R . .
N5 N 0.5973(3) 0.19898(13) 0.4344(2) 0.0467(7) Uani 0.50 1 d P . 1
N6 N 0.7908(4) 0.30663(15) 0.6883(2) 0.0552(8) Uani 0.50 1 d P . 1
C16 C 0.7740(4) 0.28448(17) 0.6167(3) 0.0670(10) Uani 0.50 1 d P . 1
C17 C 0.4959(4) 0.17653(15) 0.3902(2) 0.0562(8) Uani 0.50 1 d P . 1
C17B C 0.5973(3) 0.19898(13) 0.4344(2) 0.0467(7) Uani 0.50 1 d P . 2
C16B C 0.7908(4) 0.30663(15) 0.6883(2) 0.0552(8) Uani 0.50 1 d P . 2
N6B N 0.7740(4) 0.28448(17) 0.6167(3) 0.0670(10) Uani 0.50 1 d P . 2
N5B N 0.4959(4) 0.17653(15) 0.3902(2) 0.0562(8) Uani 0.50 1 d P . 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 N5B 1.898(4) 4_666 ?
Cu1 C17 1.898(4) 4_666 ?
Cu1 N6 1.919(3) . ?
Cu1 N3 1.987(3) . ?
Cu2 C16 1.902(4) . ?
Cu2 N5 1.909(3) . ?
Cu2 N1 2.043(3) . ?
N1 C1 1.321(4) . ?
N1 C2 1.381(4) . ?
N2 C1 1.356(4) . ?
N2 C7 1.381(4) . ?
N2 C9 1.481(4) . ?
N3 C18 1.325(4) . ?
N3 C19 1.390(4) . ?
N4 C18 1.365(4) . ?
N4 C24 1.388(4) . ?
N4 C26 1.465(4) . ?
C1 C8 1.482(5) . ?
C2 C7 1.388(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.499(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.373(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 C13 1.484(6) 3_866 ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C18 C25 1.481(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.391(4) . ?
C20 C21 1.371(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.506(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.372(5) . ?
C27 C32 1.373(4) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(4) . ?
C30 C30 1.495(6) 3_566 ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N5 C17 1.153(4) . ?
N6 C16 1.150(4) . ?
C17 Cu1 1.898(4) 4_565 ?

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
N5B Cu1 C17 0.0(3) 4_666 4_666 ?
N5B Cu1 N6 121.03(14) 4_666 . ?
C17 Cu1 N6 121.03(14) 4_666 . ?
N5B Cu1 N3 128.21(12) 4_666 . ?
C17 Cu1 N3 128.21(12) 4_666 . ?
N6 Cu1 N3 110.67(13) . . ?
C16 Cu2 N5 133.97(13) . . ?
C16 Cu2 N1 116.75(13) . . ?
N5 Cu2 N1 109.13(12) . . ?
C1 N1 C2 105.8(3) . . ?
C1 N1 Cu2 126.9(2) . . ?
C2 N1 Cu2 127.2(2) . . ?
C1 N2 C7 107.3(2) . . ?
C1 N2 C9 125.9(3) . . ?
C7 N2 C9 126.8(3) . . ?
C18 N3 C19 105.8(3) . . ?
C18 N3 Cu1 128.7(2) . . ?
C19 N3 Cu1 125.5(2) . . ?
C18 N4 C24 107.0(2) . . ?
C18 N4 C26 126.2(3) . . ?
C24 N4 C26 126.5(3) . . ?
N1 C1 N2 111.9(3) . . ?
N1 C1 C8 124.5(3) . . ?
N2 C1 C8 123.6(3) . . ?
N1 C2 C7 109.5(3) . . ?
N1 C2 C3 130.0(3) . . ?
C7 C2 C3 120.6(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 116.5(3) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N2 C7 C6 132.3(3) . . ?
N2 C7 C2 105.5(3) . . ?
C6 C7 C2 122.2(3) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 113.1(3) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 C9 120.9(3) . . ?
C11 C10 C9 121.7(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 116.5(3) . . ?
C12 C13 C13 122.6(4) . 3_866 ?
C14 C13 C13 120.9(4) . 3_866 ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C10 C15 C14 121.4(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N3 C18 N4 112.0(3) . . ?
N3 C18 C25 124.9(3) . . ?
N4 C18 C25 123.1(3) . . ?
C20 C19 N3 130.3(3) . . ?
C20 C19 C24 120.4(3) . . ?
N3 C19 C24 109.4(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 116.4(3) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
C23 C24 N4 131.9(3) . . ?
C23 C24 C19 122.3(3) . . ?
N4 C24 C19 105.8(3) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 114.4(3) . . ?
N4 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 117.6(3) . . ?
C28 C27 C26 121.6(3) . . ?
C32 C27 C26 120.7(3) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 116.1(3) . . ?
C31 C30 C30 122.2(4) . 3_566 ?
C29 C30 C30 121.7(4) . 3_566 ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C17 N5 Cu2 166.3(3) . . ?
C16 N6 Cu1 177.5(3) . . ?
N6 C16 Cu2 176.0(3) . . ?
N5 C17 Cu1 169.0(3) . 4_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
C16 Cu2 N1 C1 48.5(3) . . . . ?
N5 Cu2 N1 C1 -135.3(3) . . . . ?
C16 Cu2 N1 C2 -136.7(3) . . . . ?
N5 Cu2 N1 C2 39.5(3) . . . . ?
N5B Cu1 N3 C18 -135.0(3) 4_666 . . . ?
C17 Cu1 N3 C18 -135.0(3) 4_666 . . . ?
N6 Cu1 N3 C18 41.5(3) . . . . ?
N5B Cu1 N3 C19 43.4(3) 4_666 . . . ?
C17 Cu1 N3 C19 43.4(3) 4_666 . . . ?
N6 Cu1 N3 C19 -140.1(3) . . . . ?
C2 N1 C1 N2 0.2(4) . . . . ?
Cu2 N1 C1 N2 175.9(2) . . . . ?
C2 N1 C1 C8 -179.7(4) . . . . ?
Cu2 N1 C1 C8 -4.0(5) . . . . ?
C7 N2 C1 N1 -0.3(4) . . . . ?
C9 N2 C1 N1 -177.7(3) . . . . ?
C7 N2 C1 C8 179.5(3) . . . . ?
C9 N2 C1 C8 2.2(5) . . . . ?
C1 N1 C2 C7 0.1(4) . . . . ?
Cu2 N1 C2 C7 -175.6(2) . . . . ?
C1 N1 C2 C3 178.6(3) . . . . ?
Cu2 N1 C2 C3 3.0(5) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
C7 C2 C3 C4 -1.6(5) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C1 N2 C7 C6 -178.8(4) . . . . ?
C9 N2 C7 C6 -1.4(6) . . . . ?
C1 N2 C7 C2 0.3(3) . . . . ?
C9 N2 C7 C2 177.7(3) . . . . ?
C5 C6 C7 N2 179.4(3) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
N1 C2 C7 N2 -0.2(3) . . . . ?
C3 C2 C7 N2 -179.0(3) . . . . ?
N1 C2 C7 C6 179.0(3) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C1 N2 C9 C10 -70.7(4) . . . . ?
C7 N2 C9 C10 112.4(4) . . . . ?
N2 C9 C10 C15 109.4(4) . . . . ?
N2 C9 C10 C11 -70.4(4) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C13 -178.6(4) . . . 3_866 ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C13 C14 C15 179.0(4) 3_866 . . . ?
C11 C10 C15 C14 1.1(5) . . . . ?
C9 C10 C15 C14 -178.7(3) . . . . ?
C13 C14 C15 C10 -0.6(6) . . . . ?
C19 N3 C18 N4 0.1(4) . . . . ?
Cu1 N3 C18 N4 178.7(2) . . . . ?
C19 N3 C18 C25 -179.0(3) . . . . ?
Cu1 N3 C18 C25 -0.4(5) . . . . ?
C24 N4 C18 N3 -0.1(4) . . . . ?
C26 N4 C18 N3 -174.9(3) . . . . ?
C24 N4 C18 C25 179.0(3) . . . . ?
C26 N4 C18 C25 4.2(5) . . . . ?
C18 N3 C19 C20 179.2(3) . . . . ?
Cu1 N3 C19 C20 0.5(5) . . . . ?
C18 N3 C19 C24 -0.1(4) . . . . ?
Cu1 N3 C19 C24 -178.8(2) . . . . ?
N3 C19 C20 C21 -179.0(3) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 N4 179.4(3) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C18 N4 C24 C23 -179.1(3) . . . . ?
C26 N4 C24 C23 -4.3(6) . . . . ?
C18 N4 C24 C19 0.1(3) . . . . ?
C26 N4 C24 C19 174.8(3) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
N3 C19 C24 C23 179.2(3) . . . . ?
C20 C19 C24 N4 -179.4(3) . . . . ?
N3 C19 C24 N4 0.0(3) . . . . ?
C18 N4 C26 C27 -77.7(4) . . . . ?
C24 N4 C26 C27 108.5(4) . . . . ?
N4 C26 C27 C28 -71.4(4) . . . . ?
N4 C26 C27 C32 111.1(4) . . . . ?
C32 C27 C28 C29 -0.2(5) . . . . ?
C26 C27 C28 C29 -177.8(3) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C28 C29 C30 C30 -179.5(4) . . . 3_566 ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C30 C31 C32 179.8(4) 3_566 . . . ?
C30 C31 C32 C27 -0.1(6) . . . . ?
C28 C27 C32 C31 0.6(5) . . . . ?
C26 C27 C32 C31 178.2(3) . . . . ?
C16 Cu2 N5 C17 105.3(12) . . . . ?
N1 Cu2 N5 C17 -70.0(12) . . . . ?
N5B Cu1 N6 C16 -83(8) 4_666 . . . ?
C17 Cu1 N6 C16 -83(8) 4_666 . . . ?
N3 Cu1 N6 C16 100(8) . . . . ?
Cu1 N6 C16 Cu2 -48(12) . . . . ?
N5 Cu2 C16 N6 -123(5) . . . . ?
N1 Cu2 C16 N6 52(5) . . . . ?
Cu2 N5 C17 Cu1 13(3) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1494335'
_audit_update_record             
;
2016-09-20 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Cu2 N6'
_chemical_formula_weight         649.72

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '	-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c '

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

_cell_length_a                   17.588(17)
_cell_length_b                   9.739(9)
_cell_length_c                   9.083(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.704(15)
_cell_angle_gamma                90.00
_cell_volume                     1545(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2668
_cell_measurement_theta_min      0,26
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11433
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2734
_reflns_number_gt                1200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2734
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.26449(5) 0.84584(7) 0.81875(8) 0.0722(3) Uani 1 1 d . . .
N1 N 0.2292(3) 1.2597(5) 0.9086(5) 0.0489(12) Uani 1 1 d . . .
N2 N 0.2658(3) 1.0491(5) 0.8471(5) 0.0555(13) Uani 1 1 d . . .
N3 N 0.2636(3) 0.7814(5) 0.6177(7) 0.0956(19) Uani 1 1 d . . .
C1 C 0.2197(4) 1.1234(6) 0.9182(6) 0.0599(17) Uani 1 1 d . . .
H1 H 0.1832 1.0845 0.9716 0.072 Uiso 1 1 calc R . .
C2 C 0.3094(3) 1.1470(6) 0.7831(5) 0.0454(14) Uani 1 1 d . . .
C3 C 0.3687(3) 1.1286(6) 0.6983(5) 0.0539(16) Uani 1 1 d . . .
H3 H 0.3834 1.0405 0.6740 0.065 Uiso 1 1 calc R . .
C4 C 0.4061(3) 1.2412(6) 0.6498(6) 0.0489(15) Uani 1 1 d . . .
C5 C 0.3827(3) 1.3744(6) 0.6865(6) 0.0521(16) Uani 1 1 d . . .
C6 C 0.3235(3) 1.3931(5) 0.7706(6) 0.0515(16) Uani 1 1 d . . .
H6 H 0.3081 1.4810 0.7942 0.062 Uiso 1 1 calc R . .
C7 C 0.2872(3) 1.2785(5) 0.8196(6) 0.0418(15) Uani 1 1 d . . .
C8 C 0.4225(3) 1.4998(6) 0.6344(6) 0.0716(18) Uani 1 1 d . . .
H8A H 0.3985 1.5811 0.6668 0.107 Uiso 1 1 calc R . .
H8B H 0.4190 1.4994 0.5281 0.107 Uiso 1 1 calc R . .
H8C H 0.4754 1.4986 0.6752 0.107 Uiso 1 1 calc R . .
C9 C 0.4719(3) 1.2243(6) 0.5615(6) 0.0713(19) Uani 1 1 d . . .
H9A H 0.4804 1.1284 0.5455 0.107 Uiso 1 1 calc R . .
H9B H 0.5170 1.2640 0.6146 0.107 Uiso 1 1 calc R . .
H9C H 0.4606 1.2697 0.4677 0.107 Uiso 1 1 calc R . .
C10 C 0.1795(3) 1.3672(6) 0.9546(6) 0.0588(16) Uani 1 1 d . . .
H10A H 0.2101 1.4452 0.9919 0.071 Uiso 1 1 calc R . .
H10B H 0.1521 1.3333 1.0339 0.071 Uiso 1 1 calc R . .
C11 C 0.1223(3) 1.4123(6) 0.8245(6) 0.0524(16) Uani 1 1 d . . .
C12 C 0.1296(3) 1.5347(6) 0.7569(7) 0.0641(17) Uani 1 1 d . . .
H12 H 0.1670 1.5964 0.7961 0.077 Uiso 1 1 calc R . .
C13 C 0.0821(3) 1.5689(6) 0.6304(6) 0.0612(17) Uani 1 1 d . . .
H13 H 0.0888 1.6530 0.5853 0.073 Uiso 1 1 calc R . .
C14 C 0.0256(3) 1.4832(6) 0.5693(6) 0.0528(16) Uani 1 1 d . . .
C15 C 0.0176(4) 1.3614(7) 0.6403(7) 0.086(2) Uani 1 1 d . . .
H15 H -0.0214 1.3017 0.6035 0.103 Uiso 1 1 calc R . .
C16 C 0.0662(4) 1.3236(7) 0.7667(7) 0.080(2) Uani 1 1 d . . .
H16 H 0.0604 1.2389 0.8113 0.096 Uiso 1 1 calc R . .
C17 C 0.2614(4) 0.7618(5) 1.0007(6) 0.0571(19) 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 C17 1.851(5) . ?
Cu1 N3 1.929(6) . ?
Cu1 N2 1.996(5) . ?
N1 C1 1.342(6) . ?
N1 C7 1.386(7) . ?
N1 C10 1.456(6) . ?
N2 C1 1.311(6) . ?
N2 C2 1.393(6) . ?
N3 C17 1.139(6) 4_575 ?
C1 H1 0.9300 . ?
C2 C3 1.378(7) . ?
C2 C7 1.391(7) . ?
C3 C4 1.378(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(7) . ?
C4 C9 1.493(7) . ?
C5 C6 1.374(7) . ?
C5 C8 1.511(7) . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.524(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.354(7) . ?
C11 C16 1.369(7) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(7) . ?
C14 C14 1.495(10) 3_586 ?
C15 C16 1.398(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N3 1.139(6) 4_576 ?

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
C17 Cu1 N3 134.7(2) . . ?
C17 Cu1 N2 108.9(2) . . ?
N3 Cu1 N2 116.32(19) . . ?
C1 N1 C7 105.9(5) . . ?
C1 N1 C10 127.6(5) . . ?
C7 N1 C10 125.5(5) . . ?
C1 N2 C2 103.3(5) . . ?
C1 N2 Cu1 127.8(4) . . ?
C2 N2 Cu1 128.5(4) . . ?
C17 N3 Cu1 176.9(5) 4_575 . ?
N2 C1 N1 115.2(6) . . ?
N2 C1 H1 122.4 . . ?
N1 C1 H1 122.4 . . ?
C3 C2 C7 120.4(6) . . ?
C3 C2 N2 129.3(6) . . ?
C7 C2 N2 110.3(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 C9 120.8(6) . . ?
C5 C4 C9 119.6(6) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 C8 118.4(6) . . ?
C4 C5 C8 120.7(6) . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
N1 C7 C6 133.8(5) . . ?
N1 C7 C2 105.3(5) . . ?
C6 C7 C2 120.8(6) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 110.4(4) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C16 119.0(6) . . ?
C12 C11 C10 121.1(5) . . ?
C16 C11 C10 119.7(5) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 116.7(5) . . ?
C13 C14 C14 123.1(7) . 3_586 ?
C15 C14 C14 120.2(7) . 3_586 ?
C14 C15 C16 122.0(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.5(6) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N3 C17 Cu1 174.1(6) 4_576 . ?

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
C17 Cu1 N2 C1 -50.1(5) . . . . ?
N3 Cu1 N2 C1 128.1(5) . . . . ?
C17 Cu1 N2 C2 137.9(4) . . . . ?
N3 Cu1 N2 C2 -43.9(5) . . . . ?
C17 Cu1 N3 C17 27(11) . . . 4_575 ?
N2 Cu1 N3 C17 -151(11) . . . 4_575 ?
C2 N2 C1 N1 -0.6(6) . . . . ?
Cu1 N2 C1 N1 -174.2(3) . . . . ?
C7 N1 C1 N2 0.9(6) . . . . ?
C10 N1 C1 N2 169.3(4) . . . . ?
C1 N2 C2 C3 178.1(5) . . . . ?
Cu1 N2 C2 C3 -8.4(8) . . . . ?
C1 N2 C2 C7 0.1(5) . . . . ?
Cu1 N2 C2 C7 173.5(3) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
N2 C2 C3 C4 -177.8(5) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C4 C9 178.2(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C9 C4 C5 C6 -178.4(5) . . . . ?
C3 C4 C5 C8 -179.8(4) . . . . ?
C9 C4 C5 C8 1.3(7) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C8 C5 C6 C7 -179.5(4) . . . . ?
C1 N1 C7 C6 -178.8(5) . . . . ?
C10 N1 C7 C6 12.5(8) . . . . ?
C1 N1 C7 C2 -0.8(5) . . . . ?
C10 N1 C7 C2 -169.5(4) . . . . ?
C5 C6 C7 N1 177.1(5) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C3 C2 C7 N1 -177.8(4) . . . . ?
N2 C2 C7 N1 0.5(5) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
N2 C2 C7 C6 178.8(4) . . . . ?
C1 N1 C10 C11 -93.7(6) . . . . ?
C7 N1 C10 C11 72.5(6) . . . . ?
N1 C10 C11 C12 -106.7(6) . . . . ?
N1 C10 C11 C16 67.9(7) . . . . ?
C16 C11 C12 C13 -1.1(9) . . . . ?
C10 C11 C12 C13 173.6(5) . . . . ?
C11 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C12 C13 C14 C14 -178.7(6) . . . 3_586 ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C14 C14 C15 C16 177.4(6) 3_586 . . . ?
C12 C11 C16 C15 -0.3(9) . . . . ?
C10 C11 C16 C15 -175.1(5) . . . . ?
C14 C15 C16 C11 1.9(10) . . . . ?
N3 Cu1 C17 N3 143(6) . . . 4_576 ?
N2 Cu1 C17 N3 -39(6) . . . 4_576 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.075
