# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_Cu3N6Pyfla
_database_code_depnum_ccdc_archive 'CCDC 2189147'
loop_
_audit_author_name
_audit_author_address
'Martin Koeckerling'
;Universitaet Rostock
Germany
;
_audit_update_record             
;
2022-07-09 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_audit_creation_date             july-9-2022
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'

_chemical_name_systematic        
'(4-oxo-2-phenyl-4H-chromen-3-olate)-(1-methyl-4-((6-methylpyridin-2-yl)methyl)-1,4-diazepane)-copper(II) perchlorate'

_chemical_formula_moiety         '(C28 H30 Cu N3 O3 1+), (O4 Cl 1-)'
_chemical_formula_sum            'C28 H30 Cl Cu N3 O7'

_chemical_formula_weight         619.54


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3234 1.2742 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   12.8840(6)
_cell_length_b                   15.2319(8)
_cell_length_c                   15.1533(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.908(2)
_cell_angle_gamma                90
_cell_volume                     2718.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.674
_cell_measurement_theta_max      30.324

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            blue
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   0.70000
_exptl_transmission_factor_max   0.74620
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            84903
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7230
_reflns_number_gt                5383
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+7.8244P] 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     SHELXL
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_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 0.39870(3) 0.55435(2) 0.23048(3) 0.0233(1) Uani 1 1 d . . . . .
O1 O 0.3957(2) 0.6396(2) 0.3208(2) 0.0429(7) Uani 1 1 d . . . . .
O2 O 0.2474(2) 0.5072(2) 0.2513(2) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.2055(2) 0.6795(2) 0.4382(2) 0.0276(5) Uani 1 1 d . . . . .
N1 N 0.5475(3) 0.4923(2) 0.3225(3) 0.056(1) Uani 1 1 d . . . . .
N2 N 0.4061(2) 0.4511(2) 0.1534(2) 0.0289(6) Uani 1 1 d . . . . .
N3 N 0.3232(2) 0.6148(2) 0.0957(2) 0.0275(6) Uani 1 1 d . . . . .
C1 C 0.6233(5) 0.5456(3) 0.4003(4) 0.061(1) Uani 1 1 d . . . . .
H1A H 0.6904 0.5111 0.4395 0.092 Uiso 1 1 calc R U . . .
H1B H 0.5844 0.5651 0.4407 0.092 Uiso 1 1 calc R U . . .
H1C H 0.6467 0.5969 0.3739 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5117(5) 0.4098(3) 0.3533(4) 0.062(1) Uani 1 1 d . . . . .
H2A H 0.4484 0.4233 0.3723 0.074 Uiso 1 1 calc R U . . .
H2B H 0.5757 0.3878 0.4114 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6106(4) 0.4670(3) 0.2542(3) 0.049(1) Uani 1 1 d . . . . .
H3A H 0.6625 0.5150 0.2543 0.059 Uiso 1 1 calc R U . . .
H3B H 0.6561 0.4130 0.2783 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5208(3) 0.4522(2) 0.1517(3) 0.0322(7) Uani 1 1 d . . . . .
H4A H 0.5250 0.4998 0.1087 0.039 Uiso 1 1 calc R U . . .
H4B H 0.5351 0.3957 0.1263 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4746(5) 0.3382(3) 0.2807(5) 0.075(2) Uani 1 1 d . . . . .
H5A H 0.5394 0.3190 0.2662 0.090 Uiso 1 1 calc R U . . .
H5B H 0.4488 0.2873 0.3071 0.090 Uiso 1 1 calc R U . . .
C6 C 0.3836(4) 0.3679(3) 0.1935(5) 0.059(1) Uani 1 1 d . . . . .
H6A H 0.3148 0.3757 0.2065 0.071 Uiso 1 1 calc R U . . .
H6B H 0.3670 0.3215 0.1439 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3162(3) 0.4608(3) 0.0561(3) 0.0388(9) Uani 1 1 d . . . . .
H7A H 0.2434 0.4395 0.0555 0.047 Uiso 1 1 calc R U . . .
H7B H 0.3348 0.4248 0.0100 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3043(3) 0.5545(3) 0.0254(2) 0.0328(8) Uani 1 1 d . . . . .
C9 C 0.2682(4) 0.5765(4) -0.0714(3) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.2553 0.5325 -0.1191 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2517(4) 0.6632(5) -0.0961(4) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.2285 0.6807 -0.1615 0.098 Uiso 1 1 calc R U . . .
C11 C 0.2689(4) 0.7246(4) -0.0257(5) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.2563 0.7849 -0.0430 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3047(3) 0.7006(3) 0.0715(3) 0.044(1) Uani 1 1 d . . . . .
C13 C 0.3197(5) 0.7653(3) 0.1498(5) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.3450 0.7347 0.2118 0.104 Uiso 1 1 calc R U . . .
H13B H 0.2473 0.7947 0.1365 0.104 Uiso 1 1 calc R U . . .
H13C H 0.3767 0.8090 0.1523 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3102(3) 0.6328(2) 0.3467(2) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.2309(3) 0.5606(2) 0.3070(2) 0.0224(6) Uani 1 1 d . . . . .
C16 C 0.1370(3) 0.5538(2) 0.3358(2) 0.0243(6) Uani 1 1 d . . . . .
C17 C 0.1271(3) 0.6153(2) 0.3993(2) 0.0269(6) Uani 1 1 d . . . . .
C18 C 0.0362(3) 0.6147(3) 0.4271(3) 0.0362(8) Uani 1 1 d . . . . .
H18A H 0.0301 0.6581 0.4698 0.043 Uiso 1 1 calc R U . . .
C19 C -0.0442(3) 0.5498(3) 0.3910(3) 0.0409(9) Uani 1 1 d . . . . .
H19A H -0.1070 0.5488 0.4086 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0350(3) 0.4852(3) 0.3290(3) 0.0394(9) Uani 1 1 d . . . . .
H20A H -0.0904 0.4400 0.3062 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0539(3) 0.4870(2) 0.3008(2) 0.0305(7) Uani 1 1 d . . . . .
H21A H 0.0595 0.4435 0.2580 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2961(3) 0.6887(2) 0.4128(2) 0.0244(6) Uani 1 1 d . . . . .
C23 C 0.3705(3) 0.7604(2) 0.4662(2) 0.0246(6) Uani 1 1 d . . . . .
C24 C 0.4516(3) 0.7971(2) 0.4371(3) 0.0330(7) Uani 1 1 d . . . . .
H24A H 0.4605 0.7747 0.3821 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5186(3) 0.8663(3) 0.4890(3) 0.0369(8) Uani 1 1 d . . . . .
H25A H 0.5714 0.8923 0.4677 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5099(3) 0.8982(2) 0.5717(3) 0.0338(8) Uani 1 1 d . . . . .
H26A H 0.5575 0.9448 0.6073 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4319(3) 0.8617(2) 0.6015(2) 0.0313(7) Uani 1 1 d . . . . .
H27A H 0.4259 0.8828 0.6582 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3619(3) 0.7940(2) 0.5490(2) 0.0270(6) Uani 1 1 d . . . . .
H28A H 0.3073 0.7701 0.5696 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.63990(7) 0.69762(6) 0.15979(6) 0.0314(2) Uani 1 1 d . . . . .
O4 O 0.6848(3) 0.7845(2) 0.1644(2) 0.0525(8) Uani 1 1 d . . . . .
O5 O 0.5837(3) 0.6902(2) 0.2244(2) 0.0443(7) Uani 1 1 d . . . . .
O6 O 0.5616(3) 0.6796(2) 0.0632(2) 0.0533(8) Uani 1 1 d . . . . .
O7 O 0.7301(3) 0.6346(2) 0.1861(3) 0.063(1) 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
Cu1 O1 1.898(2) .
Cu1 N2 1.984(3) .
Cu1 N1 2.085(4) .
Cu1 N3 2.087(3) .
Cu1 O2 2.217(2) .
O1 C14 1.314(4) .
O2 C15 1.251(4) .
O3 C17 1.357(4) .
O3 C22 1.377(4) .
N1 C1 1.439(6) .
N1 C2 1.478(5) .
N1 C3 1.601(7) .
N2 C7 1.468(5) .
N2 C6 1.484(5) .
N2 C4 1.488(4) .
N3 C8 1.351(5) .
N3 C12 1.352(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C5 1.483(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.532(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.439(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.489(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.389(5) .
C9 C10 1.365(9) .
C9 H9A 0.9500 .
C10 C11 1.37(1) .
C10 H10A 0.9500 .
C11 C12 1.402(7) .
C11 H11A 0.9500 .
C12 C13 1.493(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C22 1.383(4) .
C14 C15 1.455(4) .
C15 C16 1.447(4) .
C16 C17 1.384(5) .
C16 C21 1.415(4) .
C17 C18 1.396(5) .
C18 C19 1.375(5) .
C18 H18A 0.9500 .
C19 C20 1.399(6) .
C19 H19A 0.9500 .
C20 C21 1.375(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.461(4) .
C23 C28 1.399(4) .
C23 C24 1.405(5) .
C24 C25 1.387(5) .
C24 H24A 0.9500 .
C25 C26 1.390(5) .
C25 H25A 0.9500 .
C26 C27 1.375(5) .
C26 H26A 0.9500 .
C27 C28 1.388(5) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
Cl1 O6 1.428(3) .
Cl1 O7 1.434(3) .
Cl1 O4 1.434(3) .
Cl1 O5 1.439(3) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N2 170.6(1) . .
O1 Cu1 N1 96.3(2) . .
N2 Cu1 N1 77.5(1) . .
O1 Cu1 N3 105.5(1) . .
N2 Cu1 N3 83.6(1) . .
N1 Cu1 N3 142.4(2) . .
O1 Cu1 O2 80.98(9) . .
N2 Cu1 O2 94.7(1) . .
N1 Cu1 O2 112.4(1) . .
N3 Cu1 O2 101.2(1) . .
C14 O1 Cu1 115.2(2) . .
C15 O2 Cu1 106.5(2) . .
C17 O3 C22 121.3(3) . .
C1 N1 C2 114.6(4) . .
C1 N1 C3 108.2(4) . .
C2 N1 C3 107.7(4) . .
C1 N1 Cu1 115.3(3) . .
C2 N1 Cu1 106.1(3) . .
C3 N1 Cu1 104.3(2) . .
C7 N2 C6 107.0(3) . .
C7 N2 C4 111.5(3) . .
C6 N2 C4 112.1(3) . .
C7 N2 Cu1 107.8(2) . .
C6 N2 Cu1 111.8(3) . .
C4 N2 Cu1 106.6(2) . .
C8 N3 C12 119.2(3) . .
C8 N3 Cu1 109.6(2) . .
C12 N3 Cu1 130.7(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C5 116.0(4) . .
N1 C2 H2A 108.3 . .
C5 C2 H2A 108.3 . .
N1 C2 H2B 108.3 . .
C5 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C4 C3 N1 108.5(3) . .
C4 C3 H3A 110.0 . .
N1 C3 H3A 110.0 . .
C4 C3 H3B 110.0 . .
N1 C3 H3B 110.0 . .
H3A C3 H3B 108.4 . .
N2 C4 C3 109.4(3) . .
N2 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
N2 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C6 C5 C2 110.3(5) . .
C6 C5 H5A 109.6 . .
C2 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
C2 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C5 C6 N2 115.0(4) . .
C5 C6 H6A 108.5 . .
N2 C6 H6A 108.5 . .
C5 C6 H6B 108.5 . .
N2 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
N2 C7 C8 110.4(3) . .
N2 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N3 C8 C9 123.0(4) . .
N3 C8 C7 116.3(3) . .
C9 C8 C7 120.6(4) . .
C10 C9 C8 118.2(5) . .
C10 C9 H9A 120.9 . .
C8 C9 H9A 120.9 . .
C9 C10 C11 119.3(4) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C10 C11 C12 121.4(5) . .
C10 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
N3 C12 C11 119.0(5) . .
N3 C12 C13 118.1(4) . .
C11 C12 C13 122.9(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1 C14 C22 122.7(3) . .
O1 C14 C15 118.0(3) . .
C22 C14 C15 119.3(3) . .
O2 C15 C16 123.3(3) . .
O2 C15 C14 119.2(3) . .
C16 C15 C14 117.5(3) . .
C17 C16 C21 118.5(3) . .
C17 C16 C15 119.0(3) . .
C21 C16 C15 122.4(3) . .
O3 C17 C16 121.8(3) . .
O3 C17 C18 116.1(3) . .
C16 C17 C18 122.0(3) . .
C19 C18 C17 118.2(4) . .
C19 C18 H18A 120.9 . .
C17 C18 H18A 120.9 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C21 C20 C19 120.2(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C16 119.8(3) . .
C20 C21 H21A 120.1 . .
C16 C21 H21A 120.1 . .
O3 C22 C14 121.0(3) . .
O3 C22 C23 111.2(3) . .
C14 C22 C23 127.8(3) . .
C28 C23 C24 118.4(3) . .
C28 C23 C22 119.8(3) . .
C24 C23 C22 121.8(3) . .
C25 C24 C23 119.7(3) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C26 121.2(3) . .
C24 C25 H25A 119.4 . .
C26 C25 H25A 119.4 . .
C27 C26 C25 119.4(3) . .
C27 C26 H26A 120.3 . .
C25 C26 H26A 120.3 . .
C26 C27 C28 120.3(3) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C27 C28 C23 121.1(3) . .
C27 C28 H28A 119.5 . .
C23 C28 H28A 119.5 . .
O6 Cl1 O7 108.2(2) . .
O6 Cl1 O4 109.3(2) . .
O7 Cl1 O4 109.8(2) . .
O6 Cl1 O5 109.9(2) . .
O7 Cl1 O5 109.4(2) . .
O4 Cl1 O5 110.1(2) . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 O1 C14 -114.5(3) . . . .
N3 Cu1 O1 C14 96.5(3) . . . .
O2 Cu1 O1 C14 -2.7(3) . . . .
C1 N1 C2 C5 -156.2(5) . . . .
C3 N1 C2 C5 -35.7(6) . . . .
Cu1 N1 C2 C5 75.5(5) . . . .
C1 N1 C3 C4 -152.4(4) . . . .
C2 N1 C3 C4 83.2(4) . . . .
Cu1 N1 C3 C4 -29.2(4) . . . .
C7 N2 C4 C3 164.8(3) . . . .
C6 N2 C4 C3 -75.3(4) . . . .
Cu1 N2 C4 C3 47.4(3) . . . .
N1 C3 C4 N2 -9.6(4) . . . .
N1 C2 C5 C6 -56.3(7) . . . .
C2 C5 C6 N2 51.5(7) . . . .
C7 N2 C6 C5 168.3(5) . . . .
C4 N2 C6 C5 45.8(6) . . . .
Cu1 N2 C6 C5 -73.9(5) . . . .
C6 N2 C7 C8 158.1(3) . . . .
C4 N2 C7 C8 -79.0(3) . . . .
Cu1 N2 C7 C8 37.7(3) . . . .
C12 N3 C8 C9 1.1(5) . . . .
Cu1 N3 C8 C9 -171.7(3) . . . .
C12 N3 C8 C7 -174.6(3) . . . .
Cu1 N3 C8 C7 12.7(4) . . . .
N2 C7 C8 N3 -34.2(4) . . . .
N2 C7 C8 C9 150.0(3) . . . .
N3 C8 C9 C10 0.3(6) . . . .
C7 C8 C9 C10 175.8(4) . . . .
C8 C9 C10 C11 -1.3(7) . . . .
C9 C10 C11 C12 0.9(8) . . . .
C8 N3 C12 C11 -1.4(5) . . . .
Cu1 N3 C12 C11 169.5(3) . . . .
C8 N3 C12 C13 176.5(4) . . . .
Cu1 N3 C12 C13 -12.5(5) . . . .
C10 C11 C12 N3 0.5(7) . . . .
C10 C11 C12 C13 -177.4(5) . . . .
Cu1 O1 C14 C22 179.1(3) . . . .
Cu1 O1 C14 C15 2.0(4) . . . .
Cu1 O2 C15 C16 178.0(2) . . . .
Cu1 O2 C15 C14 -2.9(3) . . . .
O1 C14 C15 O2 1.0(5) . . . .
C22 C14 C15 O2 -176.1(3) . . . .
O1 C14 C15 C16 -179.9(3) . . . .
C22 C14 C15 C16 3.0(5) . . . .
O2 C15 C16 C17 178.8(3) . . . .
C14 C15 C16 C17 -0.2(4) . . . .
O2 C15 C16 C21 -1.8(5) . . . .
C14 C15 C16 C21 179.2(3) . . . .
C22 O3 C17 C16 2.9(5) . . . .
C22 O3 C17 C18 -177.2(3) . . . .
C21 C16 C17 O3 177.9(3) . . . .
C15 C16 C17 O3 -2.7(5) . . . .
C21 C16 C17 C18 -2.1(5) . . . .
C15 C16 C17 C18 177.4(3) . . . .
O3 C17 C18 C19 -178.7(3) . . . .
C16 C17 C18 C19 1.2(5) . . . .
C17 C18 C19 C20 0.6(6) . . . .
C18 C19 C20 C21 -1.6(6) . . . .
C19 C20 C21 C16 0.8(5) . . . .
C17 C16 C21 C20 1.0(5) . . . .
C15 C16 C21 C20 -178.4(3) . . . .
C17 O3 C22 C14 0.1(5) . . . .
C17 O3 C22 C23 -178.2(3) . . . .
O1 C14 C22 O3 -180.0(3) . . . .
C15 C14 C22 O3 -3.0(5) . . . .
O1 C14 C22 C23 -2.0(6) . . . .
C15 C14 C22 C23 175.0(3) . . . .
O3 C22 C23 C28 16.3(4) . . . .
C14 C22 C23 C28 -161.8(3) . . . .
O3 C22 C23 C24 -163.9(3) . . . .
C14 C22 C23 C24 18.0(5) . . . .
C28 C23 C24 C25 -1.5(5) . . . .
C22 C23 C24 C25 178.7(3) . . . .
C23 C24 C25 C26 2.3(6) . . . .
C24 C25 C26 C27 -1.3(6) . . . .
C25 C26 C27 C28 -0.5(5) . . . .
C26 C27 C28 C23 1.2(5) . . . .
C24 C23 C28 C27 -0.2(5) . . . .
C22 C23 C28 C27 179.6(3) . . . .

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1C O5 0.98 2.51 3.334(6) 141.2 .
C3 H3A O7 0.99 2.42 3.353(6) 156.0 .
C6 H6A O2 0.99 2.39 3.097(5) 128.0 .
C6 H6B O3 0.99 2.48 3.418(6) 157.7 2_545
C7 H7B O6 0.99 2.60 3.554(5) 162.4 3_665
C13 H13A O1 0.98 2.09 3.047(7) 164.4 .
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-1

