# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_e1317a
_database_code_depnum_ccdc_archive 'CCDC 1870228'
loop_
_audit_author_name
_audit_author_address
'Andrzej Wojtczak'
;N. Copernicus University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Cu N4 O2'
_chemical_formula_sum            'C42 H48 Cu N4 O2'
_chemical_formula_weight         704.38

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5030(5)
_cell_length_b                   10.8824(8)
_cell_length_c                   11.7661(10)
_cell_angle_alpha                114.768(8)
_cell_angle_beta                 90.404(6)
_cell_angle_gamma                92.966(5)
_cell_volume                     986.78(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3805
_cell_measurement_theta_min      2.0592
_cell_measurement_theta_max      28.3232

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             373
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.838343
_exptl_absorpt_correction_T_max  0.944680
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_detector_area_resol_mean 8.2564
_diffrn_reflns_number            6811
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4344
_reflns_number_gt                3221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1176P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4344
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.0000 0.0381(2) Uani 1 2 d S . P . .
O1 O -0.1073(2) -0.1378(2) 0.0374(2) 0.0426(5) Uani 1 1 d . . . . .
C1 C -0.0380(3) -0.1586(3) 0.1259(3) 0.0325(6) Uani 1 1 d . . . . .
C2 C -0.0947(3) -0.2560(3) 0.1696(3) 0.0336(6) Uani 1 1 d . . . . .
C3 C -0.0096(3) -0.2633(3) 0.2658(3) 0.0384(6) Uani 1 1 d . . . . .
H3A H -0.0441 -0.3277 0.2942 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1280(3) -0.1793(3) 0.3253(3) 0.0357(6) Uani 1 1 d . . . . .
C5 C 0.1848(3) -0.0881(3) 0.2822(3) 0.0367(6) Uani 1 1 d . . . . .
H5A H 0.2757 -0.0339 0.3186 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1050(3) -0.0761(3) 0.1816(3) 0.0318(6) Uani 1 1 d . . . . .
N1 N 0.1420(3) 0.0134(2) 0.1337(2) 0.0356(5) Uani 1 1 d . . . . .
C7 C 0.2816(3) 0.0981(3) 0.1741(3) 0.0359(6) Uani 1 1 d . . . . .
C8 C 0.4283(4) 0.0457(4) 0.1522(3) 0.0467(7) Uani 1 1 d . . . . .
H8A H 0.4359 -0.0478 0.1135 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5641(4) 0.1298(4) 0.1867(4) 0.0625(10) Uani 1 1 d . . . . .
H9A H 0.6621 0.0928 0.1699 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5546(4) 0.2678(4) 0.2458(4) 0.0669(11) Uani 1 1 d . . . . .
H10A H 0.6459 0.3245 0.2706 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4094(4) 0.3217(4) 0.2680(4) 0.0590(9) Uani 1 1 d . . . . .
H11A H 0.4030 0.4152 0.3075 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2726(4) 0.2386(3) 0.2323(3) 0.0443(7) Uani 1 1 d . . . . .
C13 C 0.1193(5) 0.2944(4) 0.2547(4) 0.0563(9) Uani 1 1 d . . . . .
N2 N -0.0005(4) 0.3387(4) 0.2698(4) 0.0837(12) Uani 1 1 d . . . . .
C14 C -0.2435(3) -0.3465(3) 0.1111(3) 0.0409(7) Uani 1 1 d . . . . .
C15 C -0.2890(4) -0.4345(4) 0.1805(4) 0.0664(11) Uani 1 1 d . . . . .
H15A H -0.3826 -0.4901 0.1418 0.080 Uiso 1 1 calc R U . . .
H15B H -0.2046 -0.4912 0.1768 0.080 Uiso 1 1 calc R U . . .
H15C H -0.3082 -0.3771 0.2664 0.080 Uiso 1 1 calc R U . . .
C16 C -0.3818(4) -0.2578(4) 0.1188(4) 0.0586(9) Uani 1 1 d . . . . .
H16A H -0.4751 -0.3149 0.0820 0.070 Uiso 1 1 calc R U . . .
H16B H -0.3992 -0.2002 0.2050 0.070 Uiso 1 1 calc R U . . .
H16C H -0.3573 -0.2031 0.0743 0.070 Uiso 1 1 calc R U . . .
C17 C -0.2167(4) -0.4385(3) -0.0264(4) 0.0570(9) Uani 1 1 d . . . . .
H17A H -0.3103 -0.4952 -0.0629 0.068 Uiso 1 1 calc R U . . .
H17B H -0.1923 -0.3838 -0.0709 0.068 Uiso 1 1 calc R U . . .
H17C H -0.1306 -0.4941 -0.0316 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2067(4) -0.1935(3) 0.4370(3) 0.0422(7) Uani 1 1 d . . . . .
C19 C 0.3511(11) -0.0943(10) 0.4892(9) 0.089(3) Uani 0.5675 1 d . . P A 1
H19A H 0.3181 -0.0031 0.5250 0.106 Uiso 0.5675 1 calc R U P A 1
H19B H 0.4217 -0.1054 0.4227 0.106 Uiso 0.5675 1 calc R U P A 1
H19C H 0.4040 -0.1123 0.5525 0.106 Uiso 0.5675 1 calc R U P A 1
C20 C 0.0886(10) -0.1640(12) 0.5391(7) 0.083(3) Uani 0.5675 1 d . . P A 1
H20A H 0.0427 -0.0798 0.5550 0.099 Uiso 0.5675 1 calc R U P A 1
H20B H 0.1407 -0.1577 0.6142 0.099 Uiso 0.5675 1 calc R U P A 1
H20C H 0.0073 -0.2357 0.5131 0.099 Uiso 0.5675 1 calc R U P A 1
C21 C 0.2637(12) -0.3319(8) 0.3962(8) 0.074(2) Uani 0.5675 1 d . . P A 1
H21A H 0.1752 -0.3970 0.3724 0.089 Uiso 0.5675 1 calc R U P A 1
H21B H 0.3223 -0.3371 0.4639 0.089 Uiso 0.5675 1 calc R U P A 1
H21C H 0.3303 -0.3511 0.3260 0.089 Uiso 0.5675 1 calc R U P A 1
C19B C 0.2286(15) -0.0532(12) 0.5473(9) 0.075(3) Uani 0.4324 1 d . . P A 2
H19D H 0.1339 -0.0333 0.5939 0.090 Uiso 0.4324 1 calc R U P A 2
H19E H 0.2512 0.0142 0.5161 0.090 Uiso 0.4324 1 calc R U P A 2
H19F H 0.3145 -0.0527 0.6009 0.090 Uiso 0.4324 1 calc R U P A 2
C20B C 0.1182(18) -0.2935(19) 0.4755(16) 0.130(7) Uani 0.4324 1 d . . P A 2
H20D H 0.0092 -0.3012 0.4504 0.156 Uiso 0.4324 1 calc R U P A 2
H20E H 0.1273 -0.2622 0.5647 0.156 Uiso 0.4324 1 calc R U P A 2
H20F H 0.1620 -0.3805 0.4356 0.156 Uiso 0.4324 1 calc R U P A 2
C21B C 0.3709(13) -0.2439(15) 0.3984(12) 0.088(4) Uani 0.4324 1 d . . P A 2
H21D H 0.4136 -0.2729 0.4582 0.105 Uiso 0.4324 1 calc R U P A 2
H21E H 0.4383 -0.1717 0.3956 0.105 Uiso 0.4324 1 calc R U P A 2
H21F H 0.3639 -0.3186 0.3171 0.105 Uiso 0.4324 1 calc R U 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 O1 1.9210(19) . ?
Cu1 O1 1.9210(19) 2 ?
Cu1 N1 1.928(2) 2 ?
Cu1 N1 1.928(2) . ?
O1 C1 1.298(3) . ?
C1 C2 1.424(4) . ?
C1 C6 1.448(4) . ?
C2 C3 1.371(4) . ?
C2 C14 1.529(4) . ?
C3 C4 1.428(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(4) . ?
C4 C18 1.539(4) . ?
C5 C6 1.416(4) . ?
C5 H5A 0.9300 . ?
C6 N1 1.340(3) . ?
N1 C7 1.412(3) . ?
C7 C8 1.380(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.381(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.446(5) . ?
C13 N2 1.133(5) . ?
C14 C17 1.530(5) . ?
C14 C15 1.534(4) . ?
C14 C16 1.538(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.485(7) . ?
C18 C20 1.511(8) . ?
C18 C20B 1.512(11) . ?
C18 C21B 1.528(11) . ?
C18 C19 1.532(8) . ?
C18 C19B 1.536(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 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
O1 Cu1 O1 180.0 . 2 ?
O1 Cu1 N1 96.82(8) . 2 ?
O1 Cu1 N1 83.18(8) 2 2 ?
O1 Cu1 N1 83.18(8) . . ?
O1 Cu1 N1 96.82(8) 2 . ?
N1 Cu1 N1 180.0 2 . ?
C1 O1 Cu1 113.53(17) . . ?
O1 C1 C2 123.9(2) . . ?
O1 C1 C6 116.6(2) . . ?
C2 C1 C6 119.5(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C14 122.5(2) . . ?
C1 C2 C14 120.8(2) . . ?
C2 C3 C4 124.7(3) . . ?
C2 C3 H3A 117.7 . . ?
C4 C3 H3A 117.7 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C18 122.0(3) . . ?
C3 C4 C18 119.1(2) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
N1 C6 C5 126.4(2) . . ?
N1 C6 C1 113.1(2) . . ?
C5 C6 C1 120.4(2) . . ?
C6 N1 C7 120.4(2) . . ?
C6 N1 Cu1 113.56(18) . . ?
C7 N1 Cu1 125.82(17) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 N1 121.5(3) . . ?
C12 C7 N1 119.8(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C7 C12 C13 119.0(3) . . ?
N2 C13 C12 178.4(4) . . ?
C2 C14 C17 109.7(2) . . ?
C2 C14 C15 111.3(3) . . ?
C17 C14 C15 109.2(3) . . ?
C2 C14 C16 109.6(3) . . ?
C17 C14 C16 109.2(3) . . ?
C15 C14 C16 107.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 111.4(6) . . ?
C20B C18 C21B 108.0(9) . . ?
C21 C18 C19 106.6(6) . . ?
C20 C18 C19 108.8(6) . . ?
C20B C18 C19B 111.1(9) . . ?
C21B C18 C19B 107.2(7) . . ?
C21 C18 C4 109.9(4) . . ?
C20 C18 C4 108.6(4) . . ?
C20B C18 C4 113.4(5) . . ?
C21B C18 C4 107.7(5) . . ?
C19 C18 C4 111.5(3) . . ?
C19B C18 C4 109.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 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 C1 C2 -179.7(2) . . . . ?
Cu1 O1 C1 C6 0.5(3) . . . . ?
O1 C1 C2 C3 -178.5(3) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
O1 C1 C2 C14 1.3(4) . . . . ?
C6 C1 C2 C14 -178.8(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C14 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 -2.7(5) . . . . ?
C2 C3 C4 C18 176.8(3) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C18 C4 C5 C6 -178.0(3) . . . . ?
C4 C5 C6 N1 176.3(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
O1 C1 C6 N1 1.5(4) . . . . ?
C2 C1 C6 N1 -178.3(2) . . . . ?
O1 C1 C6 C5 177.4(2) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C5 C6 N1 C7 7.0(5) . . . . ?
C1 C6 N1 C7 -177.4(2) . . . . ?
C5 C6 N1 Cu1 -178.3(2) . . . . ?
C1 C6 N1 Cu1 -2.7(3) . . . . ?
C6 N1 C7 C8 64.6(4) . . . . ?
Cu1 N1 C7 C8 -109.4(3) . . . . ?
C6 N1 C7 C12 -118.4(3) . . . . ?
Cu1 N1 C7 C12 67.6(4) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
N1 C7 C8 C9 176.9(3) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
N1 C7 C12 C11 -177.8(3) . . . . ?
C8 C7 C12 C13 179.5(3) . . . . ?
N1 C7 C12 C13 2.4(4) . . . . ?
C3 C2 C14 C17 -116.4(3) . . . . ?
C1 C2 C14 C17 63.8(4) . . . . ?
C3 C2 C14 C15 4.6(4) . . . . ?
C1 C2 C14 C15 -175.2(3) . . . . ?
C3 C2 C14 C16 123.7(3) . . . . ?
C1 C2 C14 C16 -56.1(4) . . . . ?
C5 C4 C18 C21 -118.0(5) . . . . ?
C3 C4 C18 C21 62.6(6) . . . . ?
C5 C4 C18 C20 119.9(6) . . . . ?
C3 C4 C18 C20 -59.5(6) . . . . ?
C5 C4 C18 C20B 175.9(10) . . . . ?
C3 C4 C18 C20B -3.6(10) . . . . ?
C5 C4 C18 C21B -64.7(7) . . . . ?
C3 C4 C18 C21B 115.8(7) . . . . ?
C5 C4 C18 C19 0.0(6) . . . . ?
C3 C4 C18 C19 -179.4(6) . . . . ?
C5 C4 C18 C19B 51.4(6) . . . . ?
C3 C4 C18 C19B -128.1(6) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.097

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol--dichloromethane (1 : 1)'
