# 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 2022

####################################################################### 
# 
# 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_bhu107
_database_code_depnum_ccdc_archive 'CCDC 779012'
_audit_update_record             
;
2010-05-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
#TrackingRef 'bhu107.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 Cu N3 O5 S'
_chemical_formula_weight         525.04

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   13.3131(10)
_cell_length_b                   14.5026(9)
_cell_length_c                   22.9969(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4440.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6268
_cell_measurement_theta_min      3.2976
_cell_measurement_theta_max      32.8118

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32173
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3903
_reflns_number_gt                2393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0501P)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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3903
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.002
_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 0.01322(3) 0.09160(2) 0.578219(15) 0.05632(15) Uani 1 1 d . . .
S1 S -0.17759(8) 0.27802(6) 0.30818(4) 0.0863(3) Uani 1 1 d . A .
O1 O -0.11457(16) 0.06904(14) 0.60998(9) 0.0691(6) Uani 1 1 d . A .
O2 O -0.04236(15) 0.12305(15) 0.50381(8) 0.0616(6) Uani 1 1 d . A .
N1 N 0.15199(19) 0.08287(16) 0.54634(12) 0.0612(7) Uani 1 1 d . A .
N2 N 0.0820(2) 0.03712(16) 0.64758(11) 0.0626(7) Uani 1 1 d . A .
N3 N 0.0282(3) 0.3100(3) 0.61315(12) 0.0696(7) Uani 1 1 d . . .
C1 C 0.1812(2) 0.1106(2) 0.49412(16) 0.0668(9) Uani 1 1 d . . .
H1 H 0.1324 0.1357 0.4685 0.080 Uiso 1 1 calc R A .
C2 C 0.2793(3) 0.1047(2) 0.47530(18) 0.0776(10) Uani 1 1 d . A .
H2 H 0.2981 0.1250 0.4376 0.093 Uiso 1 1 calc R . .
C3 C 0.3485(3) 0.0686(3) 0.5128(2) 0.0899(13) Uani 1 1 d . . .
H3 H 0.4167 0.0634 0.5011 0.108 Uiso 1 1 calc R A .
C4 C 0.3204(3) 0.0398(3) 0.5673(2) 0.0845(11) Uani 1 1 d . A .
H4 H 0.3687 0.0150 0.5934 0.101 Uiso 1 1 calc R . .
C5 C 0.2205(2) 0.0474(2) 0.58357(16) 0.0668(9) Uani 1 1 d . . .
C6 C 0.1800(3) 0.0201(2) 0.63985(15) 0.0671(9) Uani 1 1 d . A .
C7 C 0.2358(3) -0.0232(2) 0.68364(19) 0.0901(12) Uani 1 1 d . . .
H7 H 0.3049 -0.0371 0.6781 0.108 Uiso 1 1 calc R A .
C8 C 0.1884(4) -0.0450(3) 0.7347(2) 0.1029(15) Uani 1 1 d . A .
H8 H 0.2254 -0.0735 0.7652 0.124 Uiso 1 1 calc R . .
C9 C 0.0894(4) -0.0265(2) 0.74240(15) 0.0890(12) Uani 1 1 d . . .
H9 H 0.0565 -0.0416 0.7778 0.107 Uiso 1 1 calc R A .
C10 C 0.0378(3) 0.0148(2) 0.69761(14) 0.0744(10) Uani 1 1 d . A .
H10 H -0.0316 0.0278 0.7025 0.089 Uiso 1 1 calc R . .
C11 C -0.2001(2) 0.09450(19) 0.58806(12) 0.0526(7) Uani 1 1 d . . .
C12 C -0.2869(2) 0.0788(2) 0.62128(13) 0.0669(9) Uani 1 1 d . A .
H12 H -0.2800 0.0495 0.6580 0.080 Uiso 1 1 calc R . .
C13 C -0.3793(3) 0.1032(2) 0.60354(16) 0.0733(9) Uani 1 1 d . . .
H13 H -0.4357 0.0914 0.6278 0.088 Uiso 1 1 calc R A .
C14 C -0.3930(2) 0.1454(2) 0.55019(14) 0.0635(8) Uani 1 1 d . A .
H14 H -0.4582 0.1637 0.5380 0.076 Uiso 1 1 calc R . .
C15 C -0.3118(2) 0.16061(18) 0.51528(12) 0.0532(7) Uani 1 1 d . . .
H15 H -0.3218 0.1889 0.4785 0.064 Uiso 1 1 calc R A .
C16 C -0.2135(2) 0.13570(17) 0.53194(11) 0.0443(6) Uani 1 1 d . A .
C17 C -0.1310(2) 0.14725(18) 0.49212(11) 0.0470(7) Uani 1 1 d . . .
C18 C -0.1457(2) 0.18653(18) 0.43421(11) 0.0493(7) Uani 1 1 d . A .
H18 H -0.2105 0.2080 0.4234 0.059 Uiso 1 1 calc R . .
C19 C -0.0711(2) 0.19289(19) 0.39641(12) 0.0546(8) Uani 1 1 d . . .
H19 H -0.0084 0.1693 0.4093 0.065 Uiso 1 1 calc R A .
C20 C -0.0716(2) 0.2304(2) 0.33869(12) 0.0617(8) Uani 1 1 d . A .
C21 C 0.0076(3) 0.2297(2) 0.30066(15) 0.0825(11) Uani 1 1 d . . .
C22 C 0.1085(3) 0.1916(3) 0.3134(2) 0.1222(17) Uani 1 1 d . A .
H22A H 0.1478 0.2372 0.3351 0.183 Uiso 1 1 calc R . .
H22B H 0.1428 0.1770 0.2769 0.183 Uiso 1 1 calc R . .
H22C H 0.1015 0.1354 0.3367 0.183 Uiso 1 1 calc R . .
C23 C -0.0202(5) 0.2685(3) 0.24670(19) 0.1133(18) Uani 1 1 d . A .
H23 H 0.0249 0.2740 0.2148 0.136 Uiso 1 1 calc R . .
C24 C -0.1153(5) 0.2966(3) 0.24459(18) 0.1187(17) Uani 1 1 d . . .
H24 H -0.1452 0.3241 0.2113 0.142 Uiso 1 1 calc R A .
O5 O 0.0225(3) 0.3864(2) 0.62556(16) 0.1555(16) Uani 1 1 d . A .
O3 O 0.0751(8) 0.2426(5) 0.6087(3) 0.074(4) Uani 0.475(16) 1 d P A 1
O4 O -0.0701(8) 0.2994(9) 0.6047(5) 0.147(4) Uani 0.475(16) 1 d P A 1
O3A O 0.1207(5) 0.2910(10) 0.6270(3) 0.104(3) Uani 0.525(16) 1 d P A 2
O4A O -0.0182(7) 0.2512(5) 0.5913(3) 0.093(3) Uani 0.525(16) 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 O1 1.880(2) . ?
Cu1 O2 1.9192(19) . ?
Cu1 N1 1.992(3) . ?
Cu1 N2 2.002(2) . ?
Cu1 O4A 2.372(8) . ?
S1 C24 1.703(5) . ?
S1 C20 1.721(3) . ?
O1 C11 1.299(3) . ?
O2 C17 1.260(3) . ?
N1 C1 1.325(4) . ?
N1 C5 1.353(4) . ?
N2 C10 1.332(4) . ?
N2 C6 1.340(4) . ?
N3 O5 1.146(4) . ?
N3 O3 1.164(6) . ?
N3 O4A 1.166(6) . ?
N3 O3A 1.302(7) . ?
N3 O4 1.331(9) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(5) . ?
C6 C7 1.400(4) . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.404(4) . ?
C11 C16 1.433(4) . ?
C12 C13 1.344(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.440(4) . ?
C17 C18 1.462(4) . ?
C18 C19 1.323(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.435(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(4) . ?
C21 C23 1.412(6) . ?
C21 C22 1.481(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.332(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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 O2 92.23(8) . . ?
O1 Cu1 N1 166.24(10) . . ?
O2 Cu1 N1 92.55(10) . . ?
O1 Cu1 N2 92.03(10) . . ?
O2 Cu1 N2 168.70(10) . . ?
N1 Cu1 N2 81.03(12) . . ?
O1 Cu1 O4A 87.8(2) . . ?
O2 Cu1 O4A 79.25(16) . . ?
N1 Cu1 O4A 105.8(2) . . ?
N2 Cu1 O4A 111.38(16) . . ?
C24 S1 C20 90.8(2) . . ?
C11 O1 Cu1 126.38(18) . . ?
C17 O2 Cu1 128.13(18) . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Cu1 125.9(2) . . ?
C5 N1 Cu1 114.6(2) . . ?
C10 N2 C6 120.0(3) . . ?
C10 N2 Cu1 125.7(2) . . ?
C6 N2 Cu1 114.3(2) . . ?
O5 N3 O3 150.2(7) . . ?
O5 N3 O4A 141.1(6) . . ?
O3 N3 O4A 68.5(6) . . ?
O5 N3 O3A 101.9(7) . . ?
O3 N3 O3A 48.4(4) . . ?
O4A N3 O3A 116.8(7) . . ?
O5 N3 O4 94.7(7) . . ?
O3 N3 O4 114.7(7) . . ?
O4A N3 O4 48.1(5) . . ?
O3A N3 O4 160.2(7) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 125.1(3) . . ?
N2 C6 C7 120.3(4) . . ?
N2 C6 C5 115.4(3) . . ?
C7 C6 C5 124.3(4) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.2(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O1 C11 C12 117.7(3) . . ?
O1 C11 C16 125.2(2) . . ?
C12 C11 C16 117.1(3) . . ?
C13 C12 C11 123.1(3) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C17 120.3(2) . . ?
C11 C16 C17 121.7(2) . . ?
O2 C17 C16 123.1(2) . . ?
O2 C17 C18 115.4(2) . . ?
C16 C17 C18 121.5(3) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 129.1(3) . . ?
C18 C19 H19 115.4 . . ?
C20 C19 H19 115.4 . . ?
C21 C20 C19 125.8(3) . . ?
C21 C20 S1 112.0(3) . . ?
C19 C20 S1 122.2(2) . . ?
C20 C21 C23 110.9(4) . . ?
C20 C21 C22 125.0(4) . . ?
C23 C21 C22 124.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 113.8(4) . . ?
C24 C23 H23 123.1 . . ?
C21 C23 H23 123.1 . . ?
C23 C24 S1 112.5(4) . . ?
C23 C24 H24 123.7 . . ?
S1 C24 H24 123.7 . . ?
N3 O4A Cu1 132.4(7) . . ?

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
O2 Cu1 O1 C11 -15.7(2) . . . . ?
N1 Cu1 O1 C11 -125.9(4) . . . . ?
N2 Cu1 O1 C11 174.8(2) . . . . ?
O4A Cu1 O1 C11 63.5(3) . . . . ?
O1 Cu1 O2 C17 19.7(2) . . . . ?
N1 Cu1 O2 C17 -173.2(2) . . . . ?
N2 Cu1 O2 C17 131.8(5) . . . . ?
O4A Cu1 O2 C17 -67.6(3) . . . . ?
O1 Cu1 N1 C1 121.5(4) . . . . ?
O2 Cu1 N1 C1 11.3(2) . . . . ?
N2 Cu1 N1 C1 -178.0(2) . . . . ?
O4A Cu1 N1 C1 -68.2(3) . . . . ?
O1 Cu1 N1 C5 -60.4(5) . . . . ?
O2 Cu1 N1 C5 -170.7(2) . . . . ?
N2 Cu1 N1 C5 0.0(2) . . . . ?
O4A Cu1 N1 C5 109.8(2) . . . . ?
O1 Cu1 N2 C10 -10.8(2) . . . . ?
O2 Cu1 N2 C10 -122.9(5) . . . . ?
N1 Cu1 N2 C10 -178.9(3) . . . . ?
O4A Cu1 N2 C10 77.6(3) . . . . ?
O1 Cu1 N2 C6 166.7(2) . . . . ?
O2 Cu1 N2 C6 54.7(6) . . . . ?
N1 Cu1 N2 C6 -1.3(2) . . . . ?
O4A Cu1 N2 C6 -104.9(3) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
Cu1 N1 C1 C2 178.3(2) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
Cu1 N1 C5 C4 -178.3(2) . . . . ?
C1 N1 C5 C6 179.4(2) . . . . ?
Cu1 N1 C5 C6 1.3(3) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C10 N2 C6 C7 1.6(4) . . . . ?
Cu1 N2 C6 C7 -176.1(2) . . . . ?
C10 N2 C6 C5 -179.9(2) . . . . ?
Cu1 N2 C6 C5 2.4(3) . . . . ?
N1 C5 C6 N2 -2.4(4) . . . . ?
C4 C5 C6 N2 177.2(3) . . . . ?
N1 C5 C6 C7 176.0(3) . . . . ?
C4 C5 C6 C7 -4.5(5) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C6 N2 C10 C9 -0.6(4) . . . . ?
Cu1 N2 C10 C9 176.9(2) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
Cu1 O1 C11 C12 -173.9(2) . . . . ?
Cu1 O1 C11 C16 7.5(4) . . . . ?
O1 C11 C12 C13 179.1(3) . . . . ?
C16 C11 C12 C13 -2.2(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C14 C15 C16 C17 175.7(3) . . . . ?
O1 C11 C16 C15 -179.0(3) . . . . ?
C12 C11 C16 C15 2.4(4) . . . . ?
O1 C11 C16 C17 4.3(4) . . . . ?
C12 C11 C16 C17 -174.3(2) . . . . ?
Cu1 O2 C17 C16 -14.5(4) . . . . ?
Cu1 O2 C17 C18 166.82(18) . . . . ?
C15 C16 C17 O2 -177.3(3) . . . . ?
C11 C16 C17 O2 -0.6(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C11 C16 C17 C18 178.0(2) . . . . ?
O2 C17 C18 C19 2.2(4) . . . . ?
C16 C17 C18 C19 -176.5(3) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?
C18 C19 C20 C21 -175.9(3) . . . . ?
C18 C19 C20 S1 1.1(4) . . . . ?
C24 S1 C20 C21 0.1(3) . . . . ?
C24 S1 C20 C19 -177.3(3) . . . . ?
C19 C20 C21 C23 177.2(3) . . . . ?
S1 C20 C21 C23 -0.1(4) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
S1 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C23 C24 0.0(5) . . . . ?
C22 C21 C23 C24 178.6(4) . . . . ?
C21 C23 C24 S1 0.1(6) . . . . ?
C20 S1 C24 C23 -0.1(4) . . . . ?
O5 N3 O4A Cu1 -174.6(4) . . . . ?
O3 N3 O4A Cu1 9.3(6) . . . . ?
O3A N3 O4A Cu1 10.6(8) . . . . ?
O4 N3 O4A Cu1 -153.7(10) . . . . ?
O1 Cu1 O4A N3 129.2(6) . . . . ?
O2 Cu1 O4A N3 -138.1(7) . . . . ?
N1 Cu1 O4A N3 -48.5(6) . . . . ?
N2 Cu1 O4A N3 37.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046


