# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_UdP-20
_database_code_depnum_ccdc_archive 'CCDC 2411960'
loop_
_audit_author_name
_audit_author_address
'Giulio Bresciani'
;University of Pisa
Italy
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.50 H13.50 Cu F4.50 N6 O4 S'
_chemical_formula_weight         576.96

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'
F F 0.0171 0.0103 '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'

_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                   9.9888(5)
_cell_length_b                   11.4316(5)
_cell_length_c                   12.6577(7)
_cell_angle_alpha                104.810(2)
_cell_angle_beta                 94.908(2)
_cell_angle_gamma                102.704(2)
_cell_volume                     1347.64(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.953
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38992
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5334
_reflns_number_gt                4150
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1235P)²+4.3296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5334
_refine_ls_number_parameters     334
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2297
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.101
_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 -0.06563(6) 0.50160(5) 0.37468(6) 0.0392(3) Uani 1 1 d . . . . .
S1 S -0.09542(12) 0.72900(10) 0.55005(13) 0.0390(4) Uani 1 1 d . . . . .
C6 C 0.1014(10) -0.0372(7) 0.0559(8) 0.085(3) Uani 1 1 d . . . . .
H6 H 0.171401 -0.061866 0.094272 0.102 Uiso 0.5 1 calc R U P A -1
C7 C 0.2032(15) -0.0648(12) 0.0994(11) 0.056(3) Uani 0.5 1 d . . P B -2
F2 F 0.1593(10) -0.1498(9) 0.1526(8) 0.081(3) Uani 0.5 1 d . . P B -2
F1 F 0.2833(10) 0.0397(8) 0.1692(9) 0.089(3) Uani 0.5 1 d . . P B -2
F3 F 0.2805(8) -0.1115(9) 0.0309(7) 0.0723(19) Uani 0.5 1 d . . P B -2
C15 C 0.5230(7) 1.0239(5) 0.2903(6) 0.0592(19) Uani 1 1 d . . . . .
H15B H 0.587368 1.037884 0.240964 0.01(2) Uiso 0.452(5) 1 calc R . P C 6
C20A C 0.6048(16) 1.0289(11) 0.1904(12) 0.074(4) Uani 0.548(5) 1 d . . P C 4
F4A F 0.5982(8) 1.1290(6) 0.1538(6) 0.062(2) Uani 0.548(5) 1 d . . P C 4
F5A F 0.5591(8) 0.9296(6) 0.1026(6) 0.061(2) Uani 0.548(5) 1 d . . P C 4
F6A F 0.7348(6) 1.0366(5) 0.2235(6) 0.0537(18) Uani 0.548(5) 1 d . . P C 4
C14 C 0.4527(7) 0.9010(5) 0.2861(6) 0.0559(17) Uani 1 1 d D . . . .
H14A H 0.471893 0.831022 0.236438 0.04(3) Uiso 0.548(5) 1 calc R . P C 4
C20B C 0.5200(18) 0.8000(12) 0.2142(14) 0.074(4) Uani 0.452(5) 1 d D . P C 6
F6B F 0.6215(8) 0.7217(9) 0.2620(7) 0.0723(19) Uani 0.452(5) 1 d D . P C 6
F4B F 0.5811(12) 0.8542(10) 0.1407(9) 0.088(3) Uani 0.452(5) 1 d D . P C 6
F5B F 0.4024(12) 0.7176(9) 0.1531(9) 0.088(3) Uani 0.452(5) 1 d D . P C 6
O1 O -0.1632(4) 0.7313(4) 0.4432(4) 0.0556(11) Uani 1 1 d . . . . .
O2 O -0.1880(4) 0.7288(3) 0.6321(4) 0.0464(10) Uani 1 1 d . . . . .
O3 O -0.0480(4) 0.6083(3) 0.5292(4) 0.0419(9) Uani 1 1 d . . . . .
O4 O 0.0301(4) 0.8323(3) 0.5914(4) 0.0468(10) Uani 1 1 d . . . . .
N1 N -0.0742(7) 0.3927(5) 0.2223(6) 0.0757(10) Uani 1 1 d . . . . .
N5 N 0.2826(5) 0.7602(4) 0.3514(4) 0.0419(11) Uani 1 1 d . . . . .
N4 N 0.5723(4) 1.2490(4) 0.3761(5) 0.0440(12) Uani 1 1 d . . . . .
N3 N 0.7451(4) 1.4074(4) 0.3847(4) 0.0390(11) Uani 1 1 d . . . . .
N2 N -0.0496(8) 0.2347(5) 0.0919(6) 0.0757(10) Uani 1 1 d . . . . .
N6 N 0.1142(4) 0.6050(4) 0.3578(4) 0.0424(11) Uani 1 1 d . . . . .
C9 C 0.3356(6) 0.6569(5) 0.3386(6) 0.0563(18) Uani 1 1 d . . . . .
H9 H 0.427961 0.653110 0.328692 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5156(5) 1.3494(5) 0.3787(7) 0.0559(18) Uani 1 1 d . . . . .
H18 H 0.420514 1.350161 0.376968 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6245(5) 1.4464(5) 0.3843(6) 0.0524(17) Uani 1 1 d . . . . .
H19 H 0.618352 1.528937 0.387545 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7112(5) 1.2887(4) 0.3809(5) 0.0380(12) Uani 1 1 d . . . . .
H17 H 0.774835 1.238107 0.381378 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4973(5) 1.1242(4) 0.3671(5) 0.0424(10) Uani 1 1 d . . . . .
C11 C 0.3556(5) 0.8845(4) 0.3554(5) 0.0424(10) Uani 1 1 d . . . . .
C12 C 0.3263(5) 0.9848(5) 0.4279(5) 0.0403(13) Uani 1 1 d . . . . .
H12 H 0.257173 0.970986 0.473559 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3968(5) 1.1054(4) 0.4346(5) 0.0399(13) Uani 1 1 d . . . . .
H13 H 0.376787 1.174595 0.484657 0.048 Uiso 1 1 calc R U . . .
C1 C -0.0633(9) 0.2776(6) 0.1984(7) 0.0757(10) Uani 1 1 d . . . . .
H1 H -0.064903 0.230068 0.250033 0.091 Uiso 1 1 calc R U . . .
C4 C -0.0264(10) 0.1153(6) 0.0434(8) 0.081(3) Uani 1 1 d . . . . .
C5 C 0.0733(11) 0.0772(6) 0.0986(8) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.123773 0.130658 0.167337 0.106 Uiso 1 1 calc R U . . .
C8 C 0.2309(6) 0.5622(5) 0.3428(6) 0.0528(17) Uani 1 1 d . . . . .
H8 H 0.236916 0.479012 0.336503 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1484(5) 0.7240(4) 0.3620(5) 0.0428(13) Uani 1 1 d . . . . .
H10 H 0.086646 0.777031 0.371267 0.051 Uiso 1 1 calc R U . . .
C2 C -0.0648(9) 0.4285(6) 0.1266(7) 0.0757(10) Uani 1 1 d . . . . .
H2 H -0.067934 0.508252 0.118554 0.091 Uiso 1 1 calc R U . . .
C3 C -0.0502(9) 0.3295(6) 0.0452(7) 0.0757(10) Uani 1 1 d . . . . .
H3 H -0.042015 0.327186 -0.029482 0.091 Uiso 1 1 calc R U . . .


_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 N6 1.983(4) . ?
Cu1 N3 1.991(4) 1_445 ?
Cu1 O3 1.993(4) . ?
Cu1 N1 1.994(6) . ?
Cu1 O3 2.350(4) 2_566 ?
S1 O2 1.449(4) . ?
S1 O1 1.469(5) . ?
S1 O4 1.470(3) . ?
S1 O3 1.523(3) . ?
C6 C7 1.253(16) . ?
C6 C5 1.381(10) . ?
C6 C4 1.382(13) 2 ?
C6 H6 0.9500 . ?
C7 F3 1.300(16) . ?
C7 F1 1.330(15) . ?
C7 F2 1.338(17) . ?
C15 C16 1.389(8) . ?
C15 C14 1.412(7) . ?
C15 C20A 1.569(13) . ?
C15 H15B 0.9500 . ?
C20A F6A 1.306(18) . ?
C20A F5A 1.331(14) . ?
C20A F4A 1.351(16) . ?
C14 C11 1.377(8) . ?
C14 C20B 1.588(14) . ?
C14 H14A 0.9500 . ?
C20B F4B 1.360(18) . ?
C20B F5B 1.360(19) . ?
C20B F6B 1.66(2) . ?
N1 C1 1.304(8) . ?
N1 C2 1.378(10) . ?
N5 C10 1.343(6) . ?
N5 C9 1.376(7) . ?
N5 C11 1.433(6) . ?
N4 C17 1.352(6) . ?
N4 C18 1.381(7) . ?
N4 C16 1.429(6) . ?
N3 C17 1.312(6) . ?
N3 C19 1.373(6) . ?
N2 C1 1.342(9) . ?
N2 C3 1.361(10) . ?
N2 C4 1.424(8) . ?
N6 C10 1.313(6) . ?
N6 C8 1.369(7) . ?
C9 C8 1.345(7) . ?
C9 H9 0.9500 . ?
C18 C19 1.354(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C16 C13 1.389(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C1 H1 0.9500 . ?
C4 C5 1.377(14) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C2 C3 1.366(9) . ?
C2 H2 0.9500 . ?
C3 H3 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
N6 Cu1 N3 174.57(19) . 1_445 ?
N6 Cu1 O3 90.14(17) . . ?
N3 Cu1 O3 90.54(17) 1_445 . ?
N6 Cu1 N1 88.4(2) . . ?
N3 Cu1 N1 91.2(2) 1_445 . ?
O3 Cu1 N1 177.1(2) . . ?
N6 Cu1 O3 91.33(16) . 2_566 ?
N3 Cu1 O3 94.09(15) 1_445 2_566 ?
O3 Cu1 O3 79.78(13) . 2_566 ?
N1 Cu1 O3 97.7(2) . 2_566 ?
O2 S1 O1 112.9(3) . . ?
O2 S1 O4 110.9(2) . . ?
O1 S1 O4 111.1(2) . . ?
O2 S1 O3 108.1(2) . . ?
O1 S1 O3 106.7(3) . . ?
O4 S1 O3 106.7(2) . . ?
C7 C6 C5 120.8(11) . . ?
C7 C6 C4 119.6(9) . 2 ?
C5 C6 C4 119.1(10) . 2 ?
C5 C6 H6 120.5 . . ?
C4 C6 H6 120.5 2 . ?
C6 C7 F3 115.2(12) . . ?
C6 C7 F1 107.5(11) . . ?
F3 C7 F1 107.1(12) . . ?
C6 C7 F2 109.9(13) . . ?
F3 C7 F2 106.4(11) . . ?
F1 C7 F2 110.7(12) . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 C20A 127.1(6) . . ?
C14 C15 C20A 112.6(6) . . ?
C16 C15 H15B 120.3 . . ?
C14 C15 H15B 120.3 . . ?
F6A C20A F5A 108.1(12) . . ?
F6A C20A F4A 108.6(9) . . ?
F5A C20A F4A 105.8(12) . . ?
F6A C20A C15 108.1(12) . . ?
F5A C20A C15 114.1(8) . . ?
F4A C20A C15 112.0(11) . . ?
C11 C14 C15 118.7(5) . . ?
C11 C14 C20B 128.5(7) . . ?
C15 C14 C20B 111.8(6) . . ?
C11 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
F4B C20B F5B 104.0(14) . . ?
F4B C20B C14 105.5(11) . . ?
F5B C20B C14 99.3(12) . . ?
F4B C20B F6B 110.1(12) . . ?
F5B C20B F6B 109.1(10) . . ?
C14 C20B F6B 126.5(12) . . ?
S1 O3 Cu1 119.5(3) . . ?
S1 O3 Cu1 140.1(3) . 2_566 ?
Cu1 O3 Cu1 100.22(13) . 2_566 ?
C1 N1 C2 106.4(6) . . ?
C1 N1 Cu1 124.9(6) . . ?
C2 N1 Cu1 127.6(4) . . ?
C10 N5 C9 107.1(4) . . ?
C10 N5 C11 125.5(4) . . ?
C9 N5 C11 127.3(4) . . ?
C17 N4 C18 108.1(4) . . ?
C17 N4 C16 125.9(4) . . ?
C18 N4 C16 126.1(4) . . ?
C17 N3 C19 106.9(4) . . ?
C17 N3 Cu1 124.4(3) . 1_665 ?
C19 N3 Cu1 128.3(3) . 1_665 ?
C1 N2 C3 107.1(6) . . ?
C1 N2 C4 124.5(7) . . ?
C3 N2 C4 128.2(6) . . ?
C10 N6 C8 106.7(4) . . ?
C10 N6 Cu1 129.0(4) . . ?
C8 N6 Cu1 124.3(3) . . ?
C8 C9 N5 106.4(5) . . ?
C8 C9 H9 126.8 . . ?
N5 C9 H9 126.8 . . ?
C19 C18 N4 105.2(5) . . ?
C19 C18 H18 127.4 . . ?
N4 C18 H18 127.4 . . ?
C18 C19 N3 109.8(5) . . ?
C18 C19 H19 125.1 . . ?
N3 C19 H19 125.1 . . ?
N3 C17 N4 110.0(4) . . ?
N3 C17 H17 125.0 . . ?
N4 C17 H17 125.0 . . ?
C15 C16 C13 120.8(4) . . ?
C15 C16 N4 120.2(5) . . ?
C13 C16 N4 119.0(5) . . ?
C14 C11 C12 121.5(4) . . ?
C14 C11 N5 119.2(5) . . ?
C12 C11 N5 119.3(5) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C16 C13 H13 120.4 . . ?
N1 C1 N2 111.6(7) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C5 C4 C6 119.6(7) . 2 ?
C5 C4 N2 118.3(9) . . ?
C6 C4 N2 122.0(10) 2 . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C9 C8 N6 109.2(5) . . ?
C9 C8 H8 125.4 . . ?
N6 C8 H8 125.4 . . ?
N6 C10 N5 110.6(5) . . ?
N6 C10 H10 124.7 . . ?
N5 C10 H10 124.7 . . ?
C3 C2 N1 108.3(6) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
N2 C3 C2 106.7(7) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?

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
C5 C6 C7 F3 -132.3(11) . . . . ?
C4 C6 C7 F3 39.8(17) 2 . . . ?
C5 C6 C7 F1 -13.0(18) . . . . ?
C4 C6 C7 F1 159.0(10) 2 . . . ?
C5 C6 C7 F2 107.5(11) . . . . ?
C4 C6 C7 F2 -80.4(13) 2 . . . ?
C16 C15 C20A F6A 92.1(12) . . . . ?
C14 C15 C20A F6A -98.5(9) . . . . ?
C16 C15 C20A F5A -147.6(10) . . . . ?
C14 C15 C20A F5A 21.7(17) . . . . ?
C16 C15 C20A F4A -27.5(17) . . . . ?
C14 C15 C20A F4A 141.9(9) . . . . ?
C16 C15 C14 C11 2.9(12) . . . . ?
C20A C15 C14 C11 -167.4(9) . . . . ?
C16 C15 C14 C20B -166.7(10) . . . . ?
C11 C14 C20B F4B 165.1(10) . . . . ?
C15 C14 C20B F4B -26.6(16) . . . . ?
C11 C14 C20B F5B 57.7(16) . . . . ?
C15 C14 C20B F5B -134.0(10) . . . . ?
C11 C14 C20B F6B -64.6(16) . . . . ?
C15 C14 C20B F6B 103.7(11) . . . . ?
O2 S1 O3 Cu1 128.5(2) . . . . ?
O1 S1 O3 Cu1 6.8(3) . . . . ?
O4 S1 O3 Cu1 -112.1(3) . . . . ?
O2 S1 O3 Cu1 -57.8(4) . . . 2_566 ?
O1 S1 O3 Cu1 -179.6(3) . . . 2_566 ?
O4 S1 O3 Cu1 61.5(4) . . . 2_566 ?
C10 N5 C9 C8 -0.5(8) . . . . ?
C11 N5 C9 C8 178.3(6) . . . . ?
C17 N4 C18 C19 0.4(8) . . . . ?
C16 N4 C18 C19 -178.2(6) . . . . ?
N4 C18 C19 N3 0.3(9) . . . . ?
C17 N3 C19 C18 -0.8(8) . . . . ?
Cu1 N3 C19 C18 172.4(5) 1_665 . . . ?
C19 N3 C17 N4 1.1(7) . . . . ?
Cu1 N3 C17 N4 -172.5(4) 1_665 . . . ?
C18 N4 C17 N3 -0.9(8) . . . . ?
C16 N4 C17 N3 177.6(6) . . . . ?
C14 C15 C16 C13 -4.3(11) . . . . ?
C20A C15 C16 C13 164.4(10) . . . . ?
C14 C15 C16 N4 177.0(6) . . . . ?
C20A C15 C16 N4 -14.2(13) . . . . ?
C17 N4 C16 C15 -46.9(10) . . . . ?
C18 N4 C16 C15 131.4(8) . . . . ?
C17 N4 C16 C13 134.4(6) . . . . ?
C18 N4 C16 C13 -47.3(9) . . . . ?
C15 C14 C11 C12 0.0(11) . . . . ?
C20B C14 C11 C12 167.6(11) . . . . ?
C15 C14 C11 N5 179.5(6) . . . . ?
C20B C14 C11 N5 -12.9(14) . . . . ?
C10 N5 C11 C14 -142.3(7) . . . . ?
C9 N5 C11 C14 39.2(10) . . . . ?
C10 N5 C11 C12 37.2(9) . . . . ?
C9 N5 C11 C12 -141.3(7) . . . . ?
C14 C11 C12 C13 -1.6(10) . . . . ?
N5 C11 C12 C13 178.9(5) . . . . ?
C11 C12 C13 C16 0.2(9) . . . . ?
C15 C16 C13 C12 2.8(10) . . . . ?
N4 C16 C13 C12 -178.5(5) . . . . ?
C2 N1 C1 N2 -1.0(10) . . . . ?
Cu1 N1 C1 N2 -169.6(6) . . . . ?
C3 N2 C1 N1 0.7(10) . . . . ?
C4 N2 C1 N1 175.7(8) . . . . ?
C1 N2 C4 C5 -46.6(11) . . . . ?
C3 N2 C4 C5 127.3(10) . . . . ?
C1 N2 C4 C6 132.9(9) . . . 2 ?
C3 N2 C4 C6 -53.2(12) . . . 2 ?
C6 C4 C5 C6 0.9(13) 2 . . . ?
N2 C4 C5 C6 -179.6(6) . . . . ?
C7 C6 C5 C4 171.2(11) . . . . ?
C4 C6 C5 C4 -0.9(13) 2 . . . ?
N5 C9 C8 N6 0.1(9) . . . . ?
C10 N6 C8 C9 0.2(8) . . . . ?
Cu1 N6 C8 C9 -177.7(5) . . . . ?
C8 N6 C10 N5 -0.5(8) . . . . ?
Cu1 N6 C10 N5 177.2(4) . . . . ?
C9 N5 C10 N6 0.6(8) . . . . ?
C11 N5 C10 N6 -178.1(6) . . . . ?
C1 N1 C2 C3 0.9(9) . . . . ?
Cu1 N1 C2 C3 169.1(6) . . . . ?
C1 N2 C3 C2 -0.1(10) . . . . ?
C4 N2 C3 C2 -174.8(9) . . . . ?
N1 C2 C3 N2 -0.5(10) . . . . ?

_refine_diff_density_max         2.104
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_UdP-22
_database_code_depnum_ccdc_archive 'CCDC 2411961'
loop_
_audit_author_name
_audit_author_address
'Giulio Bresciani'
;University of Pisa
Italy
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cu N8 O4 S'
_chemical_formula_weight         608.13

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'
S S 0.1246 0.1234 '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                   11.1084(12)
_cell_length_b                   12.6501(13)
_cell_length_c                   13.3862(13)
_cell_angle_alpha                70.221(4)
_cell_angle_beta                 86.430(4)
_cell_angle_gamma                85.507(4)
_cell_volume                     1763.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8533
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.31

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   0.6558
_shelx_estimated_absorpt_T_max   0.7453
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27253
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6717
_reflns_number_gt                5054
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0548P)²+0.7303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6717
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Cu2 Cu 0.000000 0.000000 1.000000 0.03089(14) Uani 1 2 d S . P . .
Cu1 Cu 1.000000 0.500000 1.000000 0.03020(14) Uani 1 2 d S . P . .
S1 S 0.93748(8) 0.69171(6) 1.15625(6) 0.0395(2) Uani 1 1 d . . . . .
O1 O 0.8030(2) 0.6975(2) 1.1537(2) 0.0686(8) Uani 1 1 d . . . . .
O2 O 0.9864(2) 0.59345(19) 1.13106(18) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.9681(3) 0.6815(2) 1.26342(18) 0.0783(9) Uani 1 1 d . . . . .
O4 O 0.9818(2) 0.79504(17) 1.08027(16) 0.0466(6) Uani 1 1 d . . . . .
N2 N 0.8960(2) 0.98793(19) 0.30680(17) 0.0350(6) Uani 1 1 d . . . . .
N1 N 0.9465(2) 1.02321(19) 0.13858(17) 0.0324(5) Uani 1 1 d . . . . .
N8 N 0.1696(2) -0.0212(2) 1.04744(18) 0.0360(6) Uani 1 1 d . . . . .
N7 N 0.3479(2) 0.0231(2) 1.07727(19) 0.0360(6) Uani 1 1 d . . . . .
N3 N 0.8337(2) 0.7342(2) 0.73911(18) 0.0390(6) Uani 1 1 d . . . . .
N4 N 0.8965(2) 0.61669(19) 0.89166(17) 0.0329(5) Uani 1 1 d . . . . .
N5 N 0.8491(2) 0.42090(19) 1.06521(18) 0.0335(5) Uani 1 1 d . . . . .
N6 N 0.6962(2) 0.3141(2) 1.0925(2) 0.0388(6) Uani 1 1 d . . . . .
C1 C 0.9200(3) 1.0988(3) 0.2657(2) 0.0436(8) Uani 1 1 d . . . . .
H1 H 0.915975 1.149972 0.302119 0.052 Uiso 1 1 calc R U . . .
C2 C 0.9508(3) 1.1198(3) 0.1622(2) 0.0403(7) Uani 1 1 d . . . . .
H2 H 0.971705 1.189049 0.114369 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9135(3) 0.9460(3) 0.2266(2) 0.0412(8) Uani 1 1 d . . . . .
H3 H 0.903385 0.871580 0.233219 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8718(3) 0.9231(2) 0.4166(2) 0.0368(7) Uani 1 1 d . . . . .
C5 C 0.8939(4) 0.8095(3) 0.4505(2) 0.0618(11) Uani 1 1 d . . . . .
H5 H 0.920695 0.773486 0.402324 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8764(4) 0.7477(3) 0.5570(2) 0.0615(11) Uani 1 1 d . . . . .
H6 H 0.890312 0.669879 0.580400 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8385(3) 0.8014(3) 0.6281(2) 0.0406(7) Uani 1 1 d . . . . .
C8 C 0.8160(3) 0.9172(3) 0.5943(2) 0.0471(8) Uani 1 1 d . . . . .
C9 C 0.8329(3) 0.9770(3) 0.4874(2) 0.0481(8) Uani 1 1 d . . . . .
H9 H 0.817686 1.054686 0.463070 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2442(3) 0.0595(3) 1.0247(2) 0.0379(7) Uani 1 1 d . . . . .
H16 H 0.228083 0.132284 0.978434 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3366(3) -0.0880(3) 1.1367(3) 0.0462(8) Uani 1 1 d . . . . .
H15 H 0.393215 -0.135934 1.181613 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2278(3) -0.1138(3) 1.1173(3) 0.0455(8) Uani 1 1 d . . . . .
H14 H 0.196356 -0.184186 1.146881 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9230(3) 0.6629(2) 0.7893(2) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.995043 0.647626 0.756127 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7834(3) 0.6622(3) 0.9070(2) 0.0483(8) Uani 1 1 d . . . . .
H12 H 0.740752 0.645790 0.971900 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7438(3) 0.7336(3) 0.8144(2) 0.0522(9) Uani 1 1 d . . . . .
H11 H 0.669780 0.774847 0.803368 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7817(5) 0.9842(4) 0.6689(3) 0.0806(14) Uani 1 1 d . . . . .
H10A H 0.807548 1.059393 0.637095 0.121 Uiso 1 1 calc R U . . .
H10B H 0.820475 0.948506 0.735178 0.121 Uiso 1 1 calc R U . . .
H10C H 0.695686 0.986794 0.681394 0.121 Uiso 1 1 calc R U . . .
C17 C 0.4436(3) 0.0936(2) 1.0760(2) 0.0351(7) Uani 1 1 d . . . . .
C18 C 0.4502(3) 0.1953(3) 0.9981(2) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.397358 0.214888 0.942577 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5345(3) 0.2714(3) 0.9994(2) 0.0421(7) Uani 1 1 d . . . . .
C20 C 0.6130(3) 0.2370(3) 1.0815(2) 0.0388(7) Uani 1 1 d . . . . .
C21 C 0.6097(3) 0.1318(3) 1.1584(3) 0.0531(9) Uani 1 1 d . . . . .
H21 H 0.664806 0.110022 1.212256 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5250(3) 0.0592(3) 1.1555(3) 0.0500(9) Uani 1 1 d . . . . .
H22 H 0.523006 -0.012064 1.206581 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7948(3) 0.3511(3) 1.0316(2) 0.0374(7) Uani 1 1 d . . . . .
H23 H 0.821410 0.330281 0.973237 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6877(3) 0.3621(3) 1.1700(3) 0.0500(9) Uani 1 1 d . . . . .
H24 H 0.628692 0.351307 1.224411 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7813(3) 0.4280(3) 1.1523(3) 0.0451(8) Uani 1 1 d . . . . .
H25 H 0.797770 0.471689 1.192864 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5362(4) 0.3829(4) 0.9136(3) 0.0798(14) Uani 1 1 d . . . . .
H26A H 0.538156 0.440985 0.944569 0.120 Uiso 1 1 calc R U . . .
H26B H 0.464927 0.395179 0.873134 0.120 Uiso 1 1 calc R U . . .
H26C H 0.606552 0.384487 0.867839 0.120 Uiso 1 1 calc R U . . .


_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
Cu2 N8 1.995(2) . ?
Cu2 N8 1.995(2) 2_557 ?
Cu2 N1 2.021(2) 1_446 ?
Cu2 N1 2.021(2) 2_666 ?
Cu1 N5 2.016(2) 2_767 ?
Cu1 N5 2.016(2) . ?
Cu1 N4 2.024(2) 2_767 ?
Cu1 N4 2.024(2) . ?
Cu1 O2 2.417(2) 2_767 ?
Cu1 O2 2.417(2) . ?
S1 O2 1.452(2) . ?
S1 O3 1.456(2) . ?
S1 O4 1.457(2) . ?
S1 O1 1.492(3) . ?
N2 C3 1.347(4) . ?
N2 C1 1.363(4) . ?
N2 C4 1.441(3) . ?
N1 C3 1.304(3) . ?
N1 C2 1.367(4) . ?
N8 C16 1.309(3) . ?
N8 C14 1.371(4) . ?
N7 C16 1.354(4) . ?
N7 C15 1.373(4) . ?
N7 C17 1.437(3) . ?
N3 C13 1.335(4) . ?
N3 C11 1.373(4) . ?
N3 C7 1.441(3) . ?
N4 C13 1.319(3) . ?
N4 C12 1.373(4) . ?
N5 C23 1.316(4) . ?
N5 C25 1.373(4) . ?
N6 C23 1.340(4) . ?
N6 C24 1.363(4) . ?
N6 C20 1.443(4) . ?
C1 C2 1.347(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.360(4) . ?
C4 C9 1.374(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C8 C9 1.382(4) . ?
C8 C10 1.528(5) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C15 C14 1.338(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C12 C11 1.339(4) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 C18 1.359(4) . ?
C17 C22 1.372(4) . ?
C18 C19 1.399(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 C26 1.488(5) . ?
C20 C21 1.381(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.344(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
N8 Cu2 N8 180.0 . 2_557 ?
N8 Cu2 N1 88.25(10) . 1_446 ?
N8 Cu2 N1 91.75(9) 2_557 1_446 ?
N8 Cu2 N1 91.75(10) . 2_666 ?
N8 Cu2 N1 88.25(9) 2_557 2_666 ?
N1 Cu2 N1 180.0 1_446 2_666 ?
N5 Cu1 N5 180.0 2_767 . ?
N5 Cu1 N4 88.65(9) 2_767 2_767 ?
N5 Cu1 N4 91.35(9) . 2_767 ?
N5 Cu1 N4 91.35(9) 2_767 . ?
N5 Cu1 N4 88.65(9) . . ?
N4 Cu1 N4 180.00(11) 2_767 . ?
N5 Cu1 O2 89.73(9) 2_767 2_767 ?
N5 Cu1 O2 90.27(9) . 2_767 ?
N4 Cu1 O2 96.63(9) 2_767 2_767 ?
N4 Cu1 O2 83.37(9) . 2_767 ?
N5 Cu1 O2 90.27(9) 2_767 . ?
N5 Cu1 O2 89.73(9) . . ?
N4 Cu1 O2 83.37(9) 2_767 . ?
N4 Cu1 O2 96.63(9) . . ?
O2 Cu1 O2 180.0 2_767 . ?
O2 S1 O3 110.05(16) . . ?
O2 S1 O4 111.42(13) . . ?
O3 S1 O4 110.09(15) . . ?
O2 S1 O1 109.05(16) . . ?
O3 S1 O1 107.30(18) . . ?
O4 S1 O1 108.83(15) . . ?
S1 O2 Cu1 145.39(15) . . ?
C3 N2 C1 106.7(2) . . ?
C3 N2 C4 125.5(2) . . ?
C1 N2 C4 127.4(2) . . ?
C3 N1 C2 106.2(2) . . ?
C3 N1 Cu2 126.6(2) . 1_664 ?
C2 N1 Cu2 126.75(18) . 1_664 ?
C16 N8 C14 105.8(3) . . ?
C16 N8 Cu2 124.3(2) . . ?
C14 N8 Cu2 129.48(19) . . ?
C16 N7 C15 106.7(2) . . ?
C16 N7 C17 124.6(3) . . ?
C15 N7 C17 128.4(3) . . ?
C13 N3 C11 106.7(2) . . ?
C13 N3 C7 124.6(3) . . ?
C11 N3 C7 128.6(3) . . ?
C13 N4 C12 105.1(2) . . ?
C13 N4 Cu1 126.7(2) . . ?
C12 N4 Cu1 128.17(18) . . ?
C23 N5 C25 105.7(2) . . ?
C23 N5 Cu1 126.3(2) . . ?
C25 N5 Cu1 128.1(2) . . ?
C23 N6 C24 107.4(2) . . ?
C23 N6 C20 127.7(3) . . ?
C24 N6 C20 124.9(2) . . ?
C2 C1 N2 106.7(3) . . ?
C2 C1 H1 126.7 . . ?
N2 C1 H1 126.7 . . ?
C1 C2 N1 109.2(3) . . ?
C1 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
N1 C3 N2 111.2(3) . . ?
N1 C3 H3 124.4 . . ?
N2 C3 H3 124.4 . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 N2 119.6(3) . . ?
C9 C4 N2 119.8(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 N3 117.4(3) . . ?
C8 C7 N3 121.7(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C10 117.6(3) . . ?
C7 C8 C10 124.0(3) . . ?
C4 C9 C8 120.9(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N8 C16 N7 111.1(3) . . ?
N8 C16 H16 124.5 . . ?
N7 C16 H16 124.5 . . ?
C14 C15 N7 106.4(3) . . ?
C14 C15 H15 126.8 . . ?
N7 C15 H15 126.8 . . ?
C15 C14 N8 110.1(3) . . ?
C15 C14 H14 125.0 . . ?
N8 C14 H14 125.0 . . ?
N4 C13 N3 111.8(3) . . ?
N4 C13 H13 124.1 . . ?
N3 C13 H13 124.1 . . ?
C11 C12 N4 109.8(3) . . ?
C11 C12 H12 125.1 . . ?
N4 C12 H12 125.1 . . ?
C12 C11 N3 106.6(3) . . ?
C12 C11 H11 126.7 . . ?
N3 C11 H11 126.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C17 C22 120.7(3) . . ?
C18 C17 N7 119.6(3) . . ?
C22 C17 N7 119.7(3) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 C26 123.5(3) . . ?
C18 C19 C26 119.6(3) . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 N6 120.0(3) . . ?
C21 C20 N6 118.4(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C17 C22 C21 118.9(3) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N5 C23 N6 111.0(3) . . ?
N5 C23 H23 124.5 . . ?
N6 C23 H23 124.5 . . ?
C25 C24 N6 106.4(3) . . ?
C25 C24 H24 126.8 . . ?
N6 C24 H24 126.8 . . ?
C24 C25 N5 109.6(3) . . ?
C24 C25 H25 125.2 . . ?
N5 C25 H25 125.2 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O3 S1 O2 Cu1 176.8(2) . . . . ?
O4 S1 O2 Cu1 -60.8(3) . . . . ?
O1 S1 O2 Cu1 59.4(3) . . . . ?
C3 N2 C1 C2 0.2(4) . . . . ?
C4 N2 C1 C2 172.9(3) . . . . ?
N2 C1 C2 N1 -0.1(4) . . . . ?
C3 N1 C2 C1 0.1(4) . . . . ?
Cu2 N1 C2 C1 -173.2(2) 1_664 . . . ?
C2 N1 C3 N2 0.1(4) . . . . ?
Cu2 N1 C3 N2 173.3(2) 1_664 . . . ?
C1 N2 C3 N1 -0.1(4) . . . . ?
C4 N2 C3 N1 -173.1(3) . . . . ?
C3 N2 C4 C5 16.0(5) . . . . ?
C1 N2 C4 C5 -155.4(4) . . . . ?
C3 N2 C4 C9 -167.5(3) . . . . ?
C1 N2 C4 C9 21.0(5) . . . . ?
C9 C4 C5 C6 0.4(6) . . . . ?
N2 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C5 C6 C7 N3 -173.8(4) . . . . ?
C13 N3 C7 C6 48.8(5) . . . . ?
C11 N3 C7 C6 -135.0(4) . . . . ?
C13 N3 C7 C8 -125.8(4) . . . . ?
C11 N3 C7 C8 50.5(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
N3 C7 C8 C9 174.3(3) . . . . ?
C6 C7 C8 C10 -175.8(4) . . . . ?
N3 C7 C8 C10 -1.4(6) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
N2 C4 C9 C8 -176.1(3) . . . . ?
C7 C8 C9 C4 -0.5(6) . . . . ?
C10 C8 C9 C4 175.5(4) . . . . ?
C14 N8 C16 N7 -0.3(3) . . . . ?
Cu2 N8 C16 N7 173.03(18) . . . . ?
C15 N7 C16 N8 0.0(3) . . . . ?
C17 N7 C16 N8 -174.7(2) . . . . ?
C16 N7 C15 C14 0.2(4) . . . . ?
C17 N7 C15 C14 174.7(3) . . . . ?
N7 C15 C14 N8 -0.4(4) . . . . ?
C16 N8 C14 C15 0.4(4) . . . . ?
Cu2 N8 C14 C15 -172.4(2) . . . . ?
C12 N4 C13 N3 -0.2(4) . . . . ?
Cu1 N4 C13 N3 177.92(19) . . . . ?
C11 N3 C13 N4 -0.1(4) . . . . ?
C7 N3 C13 N4 176.9(3) . . . . ?
C13 N4 C12 C11 0.4(4) . . . . ?
Cu1 N4 C12 C11 -177.7(2) . . . . ?
N4 C12 C11 N3 -0.4(4) . . . . ?
C13 N3 C11 C12 0.3(4) . . . . ?
C7 N3 C11 C12 -176.5(3) . . . . ?
C16 N7 C17 C18 -18.5(4) . . . . ?
C15 N7 C17 C18 167.9(3) . . . . ?
C16 N7 C17 C22 159.3(3) . . . . ?
C15 N7 C17 C22 -14.2(5) . . . . ?
C22 C17 C18 C19 -4.1(5) . . . . ?
N7 C17 C18 C19 173.7(3) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C17 C18 C19 C26 -178.5(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C26 C19 C20 C21 -178.8(4) . . . . ?
C18 C19 C20 N6 -175.3(3) . . . . ?
C26 C19 C20 N6 5.2(5) . . . . ?
C23 N6 C20 C19 -72.1(4) . . . . ?
C24 N6 C20 C19 108.6(4) . . . . ?
C23 N6 C20 C21 111.8(4) . . . . ?
C24 N6 C20 C21 -67.5(4) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
N6 C20 C21 C22 174.8(3) . . . . ?
C18 C17 C22 C21 3.5(5) . . . . ?
N7 C17 C22 C21 -174.3(3) . . . . ?
C20 C21 C22 C17 -0.8(6) . . . . ?
C25 N5 C23 N6 0.2(3) . . . . ?
Cu1 N5 C23 N6 -179.54(19) . . . . ?
C24 N6 C23 N5 -0.6(4) . . . . ?
C20 N6 C23 N5 180.0(3) . . . . ?
C23 N6 C24 C25 0.7(4) . . . . ?
C20 N6 C24 C25 -179.9(3) . . . . ?
N6 C24 C25 N5 -0.6(4) . . . . ?
C23 N5 C25 C24 0.2(4) . . . . ?
Cu1 N5 C25 C24 -180.0(2) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_UdP-21
_database_code_depnum_ccdc_archive 'CCDC 2411962'
loop_
_audit_author_name
_audit_author_address
'Giulio Bresciani'
;University of Pisa
Italy
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Cl2 Cu N8 O4 S'
_chemical_formula_weight         648.96

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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                   11.0780(5)
_cell_length_b                   12.6235(6)
_cell_length_c                   13.3342(5)
_cell_angle_alpha                70.642(2)
_cell_angle_beta                 86.430(2)
_cell_angle_gamma                85.269(2)
_cell_volume                     1752.07(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5293
_cell_measurement_theta_min      2.435
_cell_measurement_theta_max      23.489

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56824
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6174
_reflns_number_gt                4521
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0861P)²+2.3725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6174
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 1.000000 1.000000 0.000000 0.0328(2) Uani 1 2 d S . P . .
Cu2 Cu 0.000000 0.500000 0.000000 0.0339(2) Uani 1 2 d S . P . .
Cl1 Cl -0.21842(19) 0.49105(14) 0.68114(12) 0.0867(6) Uani 1 1 d . . . . .
Cl2 Cl 0.53626(19) 0.89999(16) -0.09327(17) 0.1092(8) Uani 1 1 d . . . . .
S1 S 0.93985(12) 1.19284(10) 0.15522(9) 0.0462(3) Uani 1 1 d . . . . .
O1 O 0.9842(3) 1.2951(3) 0.0804(2) 0.0473(8) Uani 1 1 d . . . . .
O2 O 0.9693(5) 1.1827(4) 0.2627(3) 0.0940(16) Uani 1 1 d . . . . .
O3 O 0.9876(4) 1.0958(3) 0.1299(3) 0.0606(10) Uani 1 1 d . . . . .
O4 O 0.8058(4) 1.1991(3) 0.1522(4) 0.0793(13) Uani 1 1 d . . . . .
N5 N 0.1707(3) 0.4794(3) 0.0469(3) 0.0384(8) Uani 1 1 d . . . . .
N2 N -0.1675(4) 0.2339(3) 0.7400(3) 0.0477(10) Uani 1 1 d . . . . .
N1 N -0.1038(3) 0.1161(3) 0.8920(3) 0.0400(9) Uani 1 1 d . . . . .
N8 N 0.8493(3) 0.9219(3) 0.0660(3) 0.0379(8) Uani 1 1 d . . . . .
N7 N 0.6962(3) 0.8157(3) 0.0956(3) 0.0433(9) Uani 1 1 d . . . . .
N3 N -0.1044(3) 0.4887(3) 0.3069(3) 0.0399(9) Uani 1 1 d . . . . .
N4 N -0.0529(3) 0.5241(3) 0.1380(3) 0.0364(8) Uani 1 1 d . . . . .
N6 N 0.3479(3) 0.5251(3) 0.0769(3) 0.0411(9) Uani 1 1 d . . . . .
C1 C -0.2556(5) 0.2325(5) 0.8110(4) 0.0607(14) Uani 1 1 d . . . . .
H1 H -0.330537 0.272677 0.798377 0.073 Uiso 1 1 calc R U . . .
C2 C -0.2170(5) 0.1616(4) 0.9062(4) 0.0565(14) Uani 1 1 d . . . . .
H2 H -0.260797 0.146401 0.970635 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0769(4) 0.1630(4) 0.7891(3) 0.0460(11) Uani 1 1 d . . . . .
H3 H -0.004307 0.148436 0.755584 0.055 Uiso 1 1 calc R U . . .
C4 C -0.1609(5) 0.3004(4) 0.6284(3) 0.0473(11) Uani 1 1 d . . . . .
C5 C -0.1254(7) 0.2479(5) 0.5564(4) 0.0758(19) Uani 1 1 d . . . . .
H5 H -0.113025 0.169916 0.578811 0.091 Uiso 1 1 calc R U . . .
C6 C -0.1076(7) 0.3094(5) 0.4499(4) 0.0741(19) Uani 1 1 d . . . . .
H6 H -0.082309 0.273043 0.401242 0.089 Uiso 1 1 calc R U . . .
C7 C -0.1274(4) 0.4240(4) 0.4167(3) 0.0441(11) Uani 1 1 d . . . . .
C8 C -0.1664(5) 0.4772(4) 0.4886(4) 0.0550(13) Uani 1 1 d . . . . .
H8 H -0.181947 0.554899 0.465779 0.066 Uiso 1 1 calc R U . . .
C9 C -0.1824(5) 0.4155(4) 0.5943(4) 0.0531(13) Uani 1 1 d . . . . .
C14 C 0.7835(5) 0.9295(4) 0.1541(4) 0.0526(12) Uani 1 1 d . . . . .
H14 H 0.800894 0.973295 0.194700 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6899(5) 0.8637(5) 0.1724(4) 0.0572(14) Uani 1 1 d . . . . .
H15 H 0.631785 0.853296 0.227615 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7947(4) 0.8532(4) 0.0327(4) 0.0430(11) Uani 1 1 d . . . . .
H13 H 0.820024 0.832580 -0.026500 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0850(5) 0.4460(4) 0.2271(3) 0.0449(11) Uani 1 1 d . . . . .
H12 H -0.093144 0.371243 0.233768 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0513(5) 0.6207(4) 0.1634(4) 0.0464(11) Uani 1 1 d . . . . .
H11 H -0.031657 0.690259 0.115864 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0820(5) 0.6006(4) 0.2662(4) 0.0475(12) Uani 1 1 d . . . . .
H10 H -0.087119 0.652116 0.302804 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6137(4) 0.7387(4) 0.0848(4) 0.0450(11) Uani 1 1 d . . . . .
C17 C 0.5334(4) 0.7697(4) 0.0029(4) 0.0502(12) Uani 1 1 d . . . . .
C18 C 0.4492(4) 0.6981(4) -0.0024(4) 0.0491(12) Uani 1 1 d . . . . .
H18 H 0.396785 0.718311 -0.058523 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4439(4) 0.5950(4) 0.0775(4) 0.0396(10) Uani 1 1 d . . . . .
C20 C 0.5244(5) 0.5618(4) 0.1554(4) 0.0597(14) Uani 1 1 d . . . . .
H20 H 0.522604 0.490781 0.206430 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6097(5) 0.6346(5) 0.1586(4) 0.0610(15) Uani 1 1 d . . . . .
H21 H 0.665337 0.611784 0.212242 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2294(4) 0.3865(4) 0.1163(4) 0.0489(12) Uani 1 1 d . . . . .
H22 H 0.198570 0.315969 0.145371 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3380(4) 0.4135(4) 0.1355(4) 0.0472(11) Uani 1 1 d . . . . .
H23 H 0.395529 0.365940 0.179845 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2442(4) 0.5603(4) 0.0248(3) 0.0419(10) Uani 1 1 d . . . . .
H24 H 0.227163 0.632942 -0.021126 0.050 Uiso 1 1 calc R U . . .


_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 N8 2.012(3) 2_775 ?
Cu1 N8 2.012(3) . ?
Cu1 N1 2.018(4) 2_666 ?
Cu1 N1 2.018(4) 1_664 ?
Cu1 O3 2.411(3) . ?
Cu1 O3 2.411(3) 2_775 ?
Cu2 N5 1.998(4) . ?
Cu2 N5 1.998(4) 2_565 ?
Cu2 N4 2.007(3) 2_565 ?
Cu2 N4 2.007(3) . ?
Cl1 C9 1.738(5) . ?
Cl2 C17 1.719(5) . ?
S1 O3 1.428(4) . ?
S1 O1 1.447(3) . ?
S1 O2 1.452(4) . ?
S1 O4 1.482(4) . ?
N5 C24 1.304(5) . ?
N5 C22 1.373(6) . ?
N2 C1 1.314(6) . ?
N2 C3 1.335(6) . ?
N2 C4 1.446(5) . ?
N1 C3 1.328(5) . ?
N1 C2 1.364(6) . ?
N8 C13 1.301(5) . ?
N8 C14 1.370(6) . ?
N7 C15 1.348(6) . ?
N7 C13 1.352(5) . ?
N7 C16 1.434(5) . ?
N3 C12 1.342(5) . ?
N3 C10 1.374(6) . ?
N3 C7 1.439(5) . ?
N4 C12 1.318(5) . ?
N4 C11 1.372(6) . ?
N6 C24 1.346(6) . ?
N6 C23 1.375(6) . ?
N6 C19 1.439(5) . ?
C1 C2 1.359(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 C9 1.376(7) . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(6) . ?
C8 C9 1.374(6) . ?
C8 H8 0.9300 . ?
C14 C15 1.341(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C11 C10 1.336(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C16 C21 1.358(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.372(7) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.347(7) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.339(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 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
N8 Cu1 N8 180.0 2_775 . ?
N8 Cu1 N1 88.80(14) 2_775 2_666 ?
N8 Cu1 N1 91.20(14) . 2_666 ?
N8 Cu1 N1 91.20(14) 2_775 1_664 ?
N8 Cu1 N1 88.80(14) . 1_664 ?
N1 Cu1 N1 180.0 2_666 1_664 ?
N8 Cu1 O3 90.06(13) 2_775 . ?
N8 Cu1 O3 89.94(13) . . ?
N1 Cu1 O3 83.60(14) 2_666 . ?
N1 Cu1 O3 96.40(14) 1_664 . ?
N8 Cu1 O3 89.94(13) 2_775 2_775 ?
N8 Cu1 O3 90.06(13) . 2_775 ?
N1 Cu1 O3 96.40(14) 2_666 2_775 ?
N1 Cu1 O3 83.60(14) 1_664 2_775 ?
O3 Cu1 O3 180.0 . 2_775 ?
N5 Cu2 N5 180.0 . 2_565 ?
N5 Cu2 N4 91.74(14) . 2_565 ?
N5 Cu2 N4 88.26(14) 2_565 2_565 ?
N5 Cu2 N4 88.26(14) . . ?
N5 Cu2 N4 91.74(14) 2_565 . ?
N4 Cu2 N4 180.0(2) 2_565 . ?
O3 S1 O1 111.6(2) . . ?
O3 S1 O2 110.3(3) . . ?
O1 S1 O2 110.2(2) . . ?
O3 S1 O4 108.7(2) . . ?
O1 S1 O4 108.9(2) . . ?
O2 S1 O4 107.0(3) . . ?
S1 O3 Cu1 145.9(2) . . ?
C24 N5 C22 106.3(4) . . ?
C24 N5 Cu2 124.2(3) . . ?
C22 N5 Cu2 129.0(3) . . ?
C1 N2 C3 107.9(4) . . ?
C1 N2 C4 128.9(4) . . ?
C3 N2 C4 123.1(4) . . ?
C3 N1 C2 104.5(4) . . ?
C3 N1 Cu1 126.7(3) . 1_446 ?
C2 N1 Cu1 128.7(3) . 1_446 ?
C13 N8 C14 106.1(4) . . ?
C13 N8 Cu1 126.3(3) . . ?
C14 N8 Cu1 127.7(3) . . ?
C15 N7 C13 106.9(4) . . ?
C15 N7 C16 125.8(4) . . ?
C13 N7 C16 127.3(4) . . ?
C12 N3 C10 107.0(4) . . ?
C12 N3 C7 125.2(4) . . ?
C10 N3 C7 127.2(4) . . ?
C12 N4 C11 105.4(4) . . ?
C12 N4 Cu2 126.4(3) . . ?
C11 N4 Cu2 127.9(3) . . ?
C24 N6 C23 106.5(4) . . ?
C24 N6 C19 125.6(4) . . ?
C23 N6 C19 127.7(4) . . ?
N2 C1 C2 107.3(4) . . ?
N2 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
C1 C2 N1 109.1(4) . . ?
C1 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
N1 C3 N2 111.1(4) . . ?
N1 C3 H3 124.4 . . ?
N2 C3 H3 124.4 . . ?
C5 C4 C9 119.4(4) . . ?
C5 C4 N2 118.7(4) . . ?
C9 C4 N2 121.8(4) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 N3 119.9(4) . . ?
C8 C7 N3 120.1(4) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 120.4(4) . . ?
C8 C9 Cl1 116.6(4) . . ?
C4 C9 Cl1 122.8(4) . . ?
C15 C14 N8 109.1(4) . . ?
C15 C14 H14 125.4 . . ?
N8 C14 H14 125.4 . . ?
C14 C15 N7 107.0(4) . . ?
C14 C15 H15 126.5 . . ?
N7 C15 H15 126.5 . . ?
N8 C13 N7 110.9(4) . . ?
N8 C13 H13 124.6 . . ?
N7 C13 H13 124.6 . . ?
N4 C12 N3 111.1(4) . . ?
N4 C12 H12 124.4 . . ?
N3 C12 H12 124.4 . . ?
C10 C11 N4 110.3(4) . . ?
C10 C11 H11 124.9 . . ?
N4 C11 H11 124.9 . . ?
C11 C10 N3 106.2(4) . . ?
C11 C10 H10 126.9 . . ?
N3 C10 H10 126.9 . . ?
C21 C16 C17 118.7(4) . . ?
C21 C16 N7 119.8(4) . . ?
C17 C16 N7 121.4(4) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 Cl2 118.8(4) . . ?
C16 C17 Cl2 120.4(4) . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 N6 120.6(4) . . ?
C18 C19 N6 118.2(4) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 121.3(5) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 N5 109.3(4) . . ?
C23 C22 H22 125.4 . . ?
N5 C22 H22 125.4 . . ?
C22 C23 N6 106.7(4) . . ?
C22 C23 H23 126.6 . . ?
N6 C23 H23 126.6 . . ?
N5 C24 N6 111.3(4) . . ?
N5 C24 H24 124.4 . . ?
N6 C24 H24 124.4 . . ?

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
O1 S1 O3 Cu1 -61.7(4) . . . . ?
O2 S1 O3 Cu1 175.4(4) . . . . ?
O4 S1 O3 Cu1 58.4(4) . . . . ?
C3 N2 C1 C2 1.6(6) . . . . ?
C4 N2 C1 C2 -176.4(5) . . . . ?
N2 C1 C2 N1 -1.8(7) . . . . ?
C3 N1 C2 C1 1.3(6) . . . . ?
Cu1 N1 C2 C1 -177.0(4) 1_446 . . . ?
C2 N1 C3 N2 -0.3(6) . . . . ?
Cu1 N1 C3 N2 178.0(3) 1_446 . . . ?
C1 N2 C3 N1 -0.8(6) . . . . ?
C4 N2 C3 N1 177.3(4) . . . . ?
C1 N2 C4 C5 -131.7(7) . . . . ?
C3 N2 C4 C5 50.6(7) . . . . ?
C1 N2 C4 C9 52.3(8) . . . . ?
C3 N2 C4 C9 -125.4(6) . . . . ?
C9 C4 C5 C6 1.8(10) . . . . ?
N2 C4 C5 C6 -174.3(6) . . . . ?
C4 C5 C6 C7 -0.9(11) . . . . ?
C5 C6 C7 C8 -0.9(10) . . . . ?
C5 C6 C7 N3 177.5(6) . . . . ?
C12 N3 C7 C6 12.7(8) . . . . ?
C10 N3 C7 C6 -157.8(6) . . . . ?
C12 N3 C7 C8 -168.8(5) . . . . ?
C10 N3 C7 C8 20.7(8) . . . . ?
C6 C7 C8 C9 1.7(9) . . . . ?
N3 C7 C8 C9 -176.8(5) . . . . ?
C7 C8 C9 C4 -0.7(9) . . . . ?
C7 C8 C9 Cl1 174.2(4) . . . . ?
C5 C4 C9 C8 -1.0(9) . . . . ?
N2 C4 C9 C8 175.0(5) . . . . ?
C5 C4 C9 Cl1 -175.7(5) . . . . ?
N2 C4 C9 Cl1 0.3(8) . . . . ?
C13 N8 C14 C15 0.4(6) . . . . ?
Cu1 N8 C14 C15 -179.6(4) . . . . ?
N8 C14 C15 N7 -0.5(6) . . . . ?
C13 N7 C15 C14 0.5(6) . . . . ?
C16 N7 C15 C14 179.9(5) . . . . ?
C14 N8 C13 N7 -0.1(5) . . . . ?
Cu1 N8 C13 N7 179.8(3) . . . . ?
C15 N7 C13 N8 -0.2(6) . . . . ?
C16 N7 C13 N8 -179.7(4) . . . . ?
C11 N4 C12 N3 0.4(5) . . . . ?
Cu2 N4 C12 N3 174.3(3) . . . . ?
C10 N3 C12 N4 -0.6(6) . . . . ?
C7 N3 C12 N4 -172.7(4) . . . . ?
C12 N4 C11 C10 0.0(6) . . . . ?
Cu2 N4 C11 C10 -173.7(3) . . . . ?
N4 C11 C10 N3 -0.4(6) . . . . ?
C12 N3 C10 C11 0.6(5) . . . . ?
C7 N3 C10 C11 172.5(5) . . . . ?
C15 N7 C16 C21 -67.4(7) . . . . ?
C13 N7 C16 C21 112.0(6) . . . . ?
C15 N7 C16 C17 109.7(6) . . . . ?
C13 N7 C16 C17 -71.0(7) . . . . ?
C21 C16 C17 C18 1.7(8) . . . . ?
N7 C16 C17 C18 -175.4(5) . . . . ?
C21 C16 C17 Cl2 -179.2(4) . . . . ?
N7 C16 C17 Cl2 3.7(7) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
Cl2 C17 C18 C19 -177.4(4) . . . . ?
C17 C18 C19 C20 -4.4(8) . . . . ?
C17 C18 C19 N6 174.1(4) . . . . ?
C24 N6 C19 C20 159.3(5) . . . . ?
C23 N6 C19 C20 -14.4(7) . . . . ?
C24 N6 C19 C18 -19.2(7) . . . . ?
C23 N6 C19 C18 167.1(5) . . . . ?
C18 C19 C20 C21 3.5(8) . . . . ?
N6 C19 C20 C21 -174.9(5) . . . . ?
C17 C16 C21 C20 -2.6(9) . . . . ?
N7 C16 C21 C20 174.5(5) . . . . ?
C19 C20 C21 C16 0.0(9) . . . . ?
C24 N5 C22 C23 0.4(5) . . . . ?
Cu2 N5 C22 C23 -172.2(3) . . . . ?
N5 C22 C23 N6 -0.2(6) . . . . ?
C24 N6 C23 C22 -0.1(5) . . . . ?
C19 N6 C23 C22 174.6(4) . . . . ?
C22 N5 C24 N6 -0.4(5) . . . . ?
Cu2 N5 C24 N6 172.6(3) . . . . ?
C23 N6 C24 N5 0.3(5) . . . . ?
C19 N6 C24 N5 -174.5(4) . . . . ?

_refine_diff_density_max         1.097
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_UdP-23
_database_code_depnum_ccdc_archive 'CCDC 2411963'
loop_
_audit_author_name
_audit_author_address
'Giulio Bresciani'
;University of Pisa
Italy
;
_audit_update_record             
;
2025-03-26 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cu N8 O6 S'
_chemical_formula_weight         640.13

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'
S S 0.1246 0.1234 '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                   12.3984(5)
_cell_length_b                   12.6201(6)
_cell_length_c                   14.2990(6)
_cell_angle_alpha                69.269(2)
_cell_angle_beta                 64.997(2)
_cell_angle_gamma                64.189(2)
_cell_volume                     1785.35(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8439
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      24.962

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61482
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.068
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6309
_reflns_number_gt                4956
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1117P)²+4.5956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6309
_refine_ls_number_parameters     436
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.010
_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 0.500000 0.500000 1.000000 0.0337(2) Uani 1 2 d S . P . .
Cu2 Cu 1.000000 0.500000 0.000000 0.0366(2) Uani 1 2 d S . P . .
S1 S 0.31931(12) 0.53334(16) 0.82572(10) 0.0578(4) Uani 1 1 d D . . . .
C15 C 0.8279(5) 0.4914(5) 0.5578(4) 0.0465(12) Uani 1 1 d . . . . .
H15 H 0.817326 0.420475 0.607977 0.056 Uiso 0.423(10) 1 calc R U P A 1
O3M O 0.9292(12) 0.3890(10) 0.4104(9) 0.078(4) Uani 0.423(10) 1 d . U P A 1
C3M C 0.915(2) 0.2734(17) 0.4859(18) 0.102(7) Uani 0.423(10) 1 d . U P A 1
H3MA H 0.975295 0.205141 0.452471 0.122 Uiso 0.423(10) 1 calc R U P A 1
H3MB H 0.828568 0.274708 0.504481 0.122 Uiso 0.423(10) 1 calc R U P A 1
H3MC H 0.930954 0.265370 0.549946 0.122 Uiso 0.423(10) 1 calc R U P A 1
C14 C 0.8814(5) 0.4910(5) 0.4515(4) 0.0456(11) Uani 1 1 d . . . . .
H14 H 0.908379 0.419581 0.427466 0.055 Uiso 0.577(10) 1 calc R U P A 2
O2M O 0.8082(8) 0.3950(7) 0.6337(6) 0.072(3) Uani 0.577(10) 1 d . U P A 2
C2M C 0.8386(17) 0.2893(11) 0.6001(11) 0.092(5) Uani 0.577(10) 1 d . U P A 2
H2MA H 0.817373 0.226896 0.661797 0.110 Uiso 0.577(10) 1 calc R U P A 2
H2MB H 0.929257 0.260707 0.561627 0.110 Uiso 0.577(10) 1 calc R U P A 2
H2MC H 0.790277 0.307438 0.553790 0.110 Uiso 0.577(10) 1 calc R U P A 2
O1A O 0.3730(6) 0.4032(6) 0.8002(5) 0.0554(19) Uani 0.605(7) 1 d D . P B 3
O2A O 0.1863(10) 0.5534(12) 0.8859(11) 0.062(2) Uani 0.605(7) 1 d D . P B 3
O3A O 0.382(3) 0.516(3) 0.8970(19) 0.075(3) Uani 0.605(7) 1 d D . P B 3
O4A O 0.3369(13) 0.6104(9) 0.7307(7) 0.142(4) Uani 0.605(7) 1 d D . P B 3
O1B O 0.4157(11) 0.5069(17) 0.7362(10) 0.107(7) Uani 0.395(7) 1 d D . P B 4
O2B O 0.2051(17) 0.527(2) 0.8582(19) 0.062(2) Uani 0.395(7) 1 d D . P B 4
O3B O 0.366(4) 0.515(4) 0.912(3) 0.075(3) Uani 0.395(7) 1 d D . P B 4
O4B O 0.2882(19) 0.6879(12) 0.7922(11) 0.142(4) Uani 0.395(7) 1 d D . P B 4
N1 N 0.2293(3) 0.8338(3) 1.0324(3) 0.0390(9) Uani 1 1 d . . . . .
N2 N 0.3954(3) 0.6701(3) 1.0228(3) 0.0369(9) Uani 1 1 d . . . . .
N3 N 0.6190(3) 0.5626(3) 0.8669(3) 0.0368(9) Uani 1 1 d . . . . .
N4 N 0.7340(4) 0.5984(4) 0.7010(3) 0.0411(9) Uani 1 1 d . . . . .
N5 N 0.9516(4) 0.5954(4) 0.2685(3) 0.0401(9) Uani 1 1 d . . . . .
N6 N 0.9937(3) 0.5570(3) 0.1174(3) 0.0362(8) Uani 1 1 d . . . . .
N7 N 0.9053(4) 0.6688(3) -0.0560(3) 0.0403(9) Uani 1 1 d . . . . .
N8 N 0.7435(4) 0.8342(3) -0.0622(4) 0.0444(10) Uani 1 1 d . . . . .
C20 C 0.9336(5) 0.7412(4) -0.1528(4) 0.0466(12) Uani 1 1 d . . . . .
H20 H 1.011583 0.722361 -0.208002 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6871(5) 0.6305(5) 0.8561(4) 0.0441(11) Uani 1 1 d . . . . .
H7 H 0.684822 0.656437 0.911894 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1135(4) 0.9205(4) 1.0154(4) 0.0404(11) Uani 1 1 d . . . . .
C2 C 0.0147(5) 0.9732(4) 1.0983(4) 0.0440(11) Uani 1 1 d . . . . .
H2 H 0.025007 0.954660 1.165134 0.053 Uiso 0.5 1 calc R U P C -5
O1M O 0.0328(7) 0.9363(6) 1.1959(6) 0.0508(17) Uani 0.5 1 d . . P D -6
C1M C -0.0662(12) 0.9969(11) 1.2824(12) 0.069(4) Uani 0.5 1 d . . P D -6
H1MA H -0.036484 0.968035 1.343462 0.083 Uiso 0.5 1 calc R U P D -6
H1MB H -0.143263 0.978878 1.302321 0.083 Uiso 0.5 1 calc R U P D -6
H1MC H -0.084240 1.084085 1.258635 0.083 Uiso 0.5 1 calc R U P D -6
C1 C -0.0983(4) 1.0529(4) 1.0811(4) 0.0454(12) Uani 1 1 d . . . . .
H1 H -0.165815 1.089462 1.136495 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2863(5) 0.8277(5) 1.0991(5) 0.0508(13) Uani 1 1 d . . . . .
H4 H 0.258829 0.883879 1.141418 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3891(5) 0.7267(5) 1.0931(5) 0.0504(13) Uani 1 1 d . . . . .
H5 H 0.447043 0.699212 1.130616 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2989(4) 0.7364(4) 0.9883(4) 0.0369(10) Uani 1 1 d . . . . .
H6 H 0.280323 0.718385 0.938781 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7578(5) 0.6546(5) 0.7540(4) 0.0451(12) Uani 1 1 d . . . . .
H8 H 0.812445 0.700576 0.724674 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6503(4) 0.5448(5) 0.7728(4) 0.0428(11) Uani 1 1 d . . . . .
H9 H 0.618026 0.499556 0.757110 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7896(5) 0.5980(5) 0.5904(4) 0.0422(11) Uani 1 1 d . . . . .
C11 C 0.8061(5) 0.7000(5) 0.5200(4) 0.0502(13) Uani 1 1 d . . . . .
H11 H 0.780451 0.771223 0.543910 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8606(5) 0.6997(5) 0.4126(4) 0.0500(13) Uani 1 1 d . . . . .
H12 H 0.873375 0.770133 0.362736 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8955(5) 0.5965(4) 0.3798(4) 0.0421(11) Uani 1 1 d . . . . .
C17 C 1.0377(6) 0.6497(5) 0.1952(4) 0.0535(14) Uani 1 1 d . . . . .
H17 H 1.073117 0.694774 0.207493 0.064 Uiso 1 1 calc R U . . .
C18 C 1.0613(6) 0.6261(5) 0.1033(4) 0.0539(14) Uani 1 1 d . . . . .
H18 H 1.116832 0.653297 0.037772 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9291(4) 0.5406(4) 0.2171(4) 0.0378(10) Uani 1 1 d . . . . .
H16 H 0.873097 0.495620 0.249371 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8343(5) 0.8438(5) -0.1588(5) 0.0512(13) Uani 1 1 d . . . . .
H21 H 0.828682 0.909082 -0.217726 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7901(5) 0.7268(4) -0.0021(4) 0.0418(11) Uani 1 1 d . . . . .
H19 H 0.746081 0.697428 0.068618 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6187(5) 0.9191(4) -0.0296(5) 0.0472(13) Uani 1 1 d . . . . .
C24 C 0.4521(5) 1.0298(4) 0.0974(5) 0.0529(14) Uani 1 1 d . . . . .
H24 H 0.417882 1.050178 0.164533 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5725(5) 0.9489(5) 0.0671(5) 0.0552(15) Uani 1 1 d . . . . .
H23 H 0.623002 0.914331 0.112223 0.066 Uiso 0.5 1 calc R U P E -7
O4M O 0.6532(11) 0.8988(10) 0.1246(10) 0.102(3) Uani 0.5 1 d . . P F -8
C4M C 0.6175(17) 0.9382(16) 0.2179(15) 0.102(3) Uani 0.5 1 d . . P F -8
H4MA H 0.688818 0.901706 0.245399 0.122 Uiso 0.5 1 calc R U P F -8
H4MB H 0.545694 0.914045 0.270649 0.122 Uiso 0.5 1 calc R U P F -8
H4MC H 0.593255 1.026007 0.202154 0.122 Uiso 0.5 1 calc R U P F -8


_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 N3 2.000(4) 2_667 ?
Cu1 N3 2.000(4) . ?
Cu1 N2 2.027(4) . ?
Cu1 N2 2.027(4) 2_667 ?
Cu1 O3A 2.387(16) . ?
Cu1 O3A 2.387(16) 2_667 ?
Cu1 O3B 2.39(3) . ?
Cu1 O3B 2.39(3) 2_667 ?
Cu2 N7 1.992(4) . ?
Cu2 N7 1.992(4) 2_765 ?
Cu2 N6 2.010(4) . ?
Cu2 N6 2.010(4) 2_765 ?
Cu2 O2A 2.417(12) 1_654 ?
Cu2 O2A 2.417(12) 2_666 ?
S1 O2B 1.320(18) . ?
S1 O4A 1.356(8) . ?
S1 O1B 1.356(11) . ?
S1 O3A 1.435(15) . ?
S1 O2A 1.454(10) . ?
S1 O3B 1.48(2) . ?
S1 O1A 1.594(6) . ?
S1 O4B 1.738(13) . ?
C15 O2M 1.349(9) . ?
C15 C14 1.378(7) . ?
C15 C10 1.398(7) . ?
C15 H15 0.9500 . ?
O3M C14 1.390(11) . ?
O3M C3M 1.51(2) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C14 C13 1.392(7) . ?
C14 H14 0.9500 . ?
O2M C2M 1.419(14) . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
N1 C6 1.348(6) . ?
N1 C4 1.374(7) . ?
N1 C3 1.434(6) . ?
N2 C6 1.308(6) . ?
N2 C5 1.385(6) . ?
N3 C9 1.306(6) . ?
N3 C7 1.378(6) . ?
N4 C9 1.345(6) . ?
N4 C8 1.383(6) . ?
N4 C10 1.434(6) . ?
N5 C16 1.342(6) . ?
N5 C17 1.375(6) . ?
N5 C13 1.445(6) . ?
N6 C16 1.299(6) . ?
N6 C18 1.369(6) . ?
N7 C19 1.314(6) . ?
N7 C20 1.359(7) . ?
N8 C19 1.350(6) . ?
N8 C21 1.369(7) . ?
N8 C22 1.436(6) . ?
C20 C21 1.349(7) . ?
C20 H20 0.9500 . ?
C7 C8 1.352(7) . ?
C7 H7 0.9500 . ?
C3 C1 1.374(7) 2_577 ?
C3 C2 1.404(7) . ?
C2 C1 1.387(7) . ?
C2 O1M 1.388(9) . ?
C2 H2 0.9500 . ?
O1M C1M 1.480(14) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C1 H1 0.9500 . ?
C4 C5 1.351(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.361(7) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(7) . ?
C12 H12 0.9500 . ?
C17 C18 1.332(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C22 C23 1.376(8) . ?
C22 C24 1.382(7) 2_675 ?
C24 C23 1.378(7) . ?
C24 H24 0.9500 . ?
C23 O4M 1.362(10) . ?
C23 H23 0.9500 . ?
O4M C4M 1.413(18) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?

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
N3 Cu1 N3 180.0 2_667 . ?
N3 Cu1 N2 89.80(15) 2_667 . ?
N3 Cu1 N2 90.20(15) . . ?
N3 Cu1 N2 90.21(15) 2_667 2_667 ?
N3 Cu1 N2 89.80(15) . 2_667 ?
N2 Cu1 N2 180.00(12) . 2_667 ?
N3 Cu1 O3A 91.7(7) 2_667 . ?
N3 Cu1 O3A 88.3(7) . . ?
N2 Cu1 O3A 91.5(8) . . ?
N2 Cu1 O3A 88.5(8) 2_667 . ?
N3 Cu1 O3A 88.3(7) 2_667 2_667 ?
N3 Cu1 O3A 91.7(7) . 2_667 ?
N2 Cu1 O3A 88.5(8) . 2_667 ?
N2 Cu1 O3A 91.5(8) 2_667 2_667 ?
N3 Cu1 O3B 86.7(11) 2_667 . ?
N3 Cu1 O3B 93.3(11) . . ?
N2 Cu1 O3B 89.9(12) . . ?
N2 Cu1 O3B 90.1(12) 2_667 . ?
N3 Cu1 O3B 93.3(11) 2_667 2_667 ?
N3 Cu1 O3B 86.7(11) . 2_667 ?
N2 Cu1 O3B 90.1(12) . 2_667 ?
N2 Cu1 O3B 89.9(12) 2_667 2_667 ?
N7 Cu2 N7 180.0 . 2_765 ?
N7 Cu2 N6 88.66(15) . . ?
N7 Cu2 N6 91.34(15) 2_765 . ?
N7 Cu2 N6 91.34(15) . 2_765 ?
N7 Cu2 N6 88.66(15) 2_765 2_765 ?
N6 Cu2 N6 180.0 . 2_765 ?
N7 Cu2 O2A 84.8(4) . 1_654 ?
N7 Cu2 O2A 95.2(4) 2_765 1_654 ?
N6 Cu2 O2A 90.7(3) . 1_654 ?
N6 Cu2 O2A 89.3(3) 2_765 1_654 ?
N7 Cu2 O2A 95.2(4) . 2_666 ?
N7 Cu2 O2A 84.8(4) 2_765 2_666 ?
N6 Cu2 O2A 89.3(3) . 2_666 ?
N6 Cu2 O2A 90.7(3) 2_765 2_666 ?
O2B S1 O1B 128.5(10) . . ?
O4A S1 O3A 121.5(14) . . ?
O4A S1 O2A 112.5(9) . . ?
O3A S1 O2A 107.4(12) . . ?
O2B S1 O3B 114(2) . . ?
O1B S1 O3B 111.6(19) . . ?
O4A S1 O1A 105.6(5) . . ?
O3A S1 O1A 102.8(13) . . ?
O2A S1 O1A 105.3(5) . . ?
O2B S1 O4B 101.9(12) . . ?
O1B S1 O4B 97.0(10) . . ?
O3B S1 O4B 93.7(19) . . ?
O2M C15 C14 124.1(5) . . ?
O2M C15 C10 117.0(5) . . ?
C14 C15 C10 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C14 O3M C3M 118.1(12) . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C15 C14 O3M 123.9(7) . . ?
C15 C14 C13 119.2(5) . . ?
O3M C14 C13 116.8(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 O2M C2M 117.0(8) . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
S1 O2A Cu2 157.0(8) . 1_456 ?
S1 O3A Cu1 174(2) . . ?
S1 O3B Cu1 160(3) . . ?
C6 N1 C4 107.1(4) . . ?
C6 N1 C3 124.5(4) . . ?
C4 N1 C3 128.3(4) . . ?
C6 N2 C5 106.8(4) . . ?
C6 N2 Cu1 122.5(3) . . ?
C5 N2 Cu1 129.1(3) . . ?
C9 N3 C7 106.0(4) . . ?
C9 N3 Cu1 126.9(3) . . ?
C7 N3 Cu1 127.1(3) . . ?
C9 N4 C8 107.0(4) . . ?
C9 N4 C10 127.2(4) . . ?
C8 N4 C10 125.8(4) . . ?
C16 N5 C17 106.9(4) . . ?
C16 N5 C13 126.1(4) . . ?
C17 N5 C13 127.0(4) . . ?
C16 N6 C18 106.1(4) . . ?
C16 N6 Cu2 130.2(3) . . ?
C18 N6 Cu2 123.7(3) . . ?
C19 N7 C20 106.8(4) . . ?
C19 N7 Cu2 122.2(4) . . ?
C20 N7 Cu2 130.7(3) . . ?
C19 N8 C21 107.7(4) . . ?
C19 N8 C22 124.9(5) . . ?
C21 N8 C22 127.3(4) . . ?
C21 C20 N7 109.9(5) . . ?
C21 C20 H20 125.1 . . ?
N7 C20 H20 125.1 . . ?
C8 C7 N3 109.7(4) . . ?
C8 C7 H7 125.2 . . ?
N3 C7 H7 125.2 . . ?
C1 C3 C2 120.5(4) 2_577 . ?
C1 C3 N1 119.4(4) 2_577 . ?
C2 C3 N1 120.0(4) . . ?
C1 C2 O1M 123.3(5) . . ?
C1 C2 C3 118.9(5) . . ?
O1M C2 C3 117.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 O1M C1M 118.6(7) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C3 C1 C2 120.6(5) 2_577 . ?
C3 C1 H1 119.7 2_577 . ?
C2 C1 H1 119.7 . . ?
C5 C4 N1 106.9(5) . . ?
C5 C4 H4 126.5 . . ?
N1 C4 H4 126.5 . . ?
C4 C5 N2 108.4(5) . . ?
C4 C5 H5 125.8 . . ?
N2 C5 H5 125.8 . . ?
N2 C6 N1 110.8(4) . . ?
N2 C6 H6 124.6 . . ?
N1 C6 H6 124.6 . . ?
C7 C8 N4 105.8(4) . . ?
C7 C8 H8 127.1 . . ?
N4 C8 H8 127.1 . . ?
N3 C9 N4 111.6(4) . . ?
N3 C9 H9 124.2 . . ?
N4 C9 H9 124.2 . . ?
C11 C10 C15 121.5(5) . . ?
C11 C10 N4 119.6(4) . . ?
C15 C10 N4 118.9(4) . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 N5 119.5(4) . . ?
C14 C13 N5 118.9(4) . . ?
C18 C17 N5 106.0(4) . . ?
C18 C17 H17 127.0 . . ?
N5 C17 H17 127.0 . . ?
C17 C18 N6 109.9(5) . . ?
C17 C18 H18 125.1 . . ?
N6 C18 H18 125.1 . . ?
N6 C16 N5 111.1(4) . . ?
N6 C16 H16 124.4 . . ?
N5 C16 H16 124.4 . . ?
C20 C21 N8 105.7(5) . . ?
C20 C21 H21 127.2 . . ?
N8 C21 H21 127.2 . . ?
N7 C19 N8 109.9(5) . . ?
N7 C19 H19 125.0 . . ?
N8 C19 H19 125.0 . . ?
C23 C22 C24 121.5(5) . 2_675 ?
C23 C22 N8 119.8(4) . . ?
C24 C22 N8 118.7(5) 2_675 . ?
C23 C24 C22 119.5(5) . 2_675 ?
C23 C24 H24 120.2 . . ?
C22 C24 H24 120.2 2_675 . ?
O4M C23 C22 116.5(7) . . ?
O4M C23 C24 124.5(7) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 O4M C4M 119.1(10) . . ?
O4M C4M H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 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
C10 C15 C14 O3M 176.4(8) . . . . ?
O2M C15 C14 C13 179.0(6) . . . . ?
C10 C15 C14 C13 -0.1(8) . . . . ?
C3M O3M C14 C15 3.7(17) . . . . ?
C3M O3M C14 C13 -179.7(12) . . . . ?
C14 C15 O2M C2M -3.7(13) . . . . ?
C10 C15 O2M C2M 175.5(10) . . . . ?
O4A S1 O2A Cu2 139(2) . . . 1_456 ?
O3A S1 O2A Cu2 -84(2) . . . 1_456 ?
O1A S1 O2A Cu2 25(2) . . . 1_456 ?
O2B S1 O3B Cu1 -176(8) . . . . ?
O1B S1 O3B Cu1 28(10) . . . . ?
O4B S1 O3B Cu1 -71(9) . . . . ?
C19 N7 C20 C21 -0.7(6) . . . . ?
Cu2 N7 C20 C21 172.7(3) . . . . ?
C9 N3 C7 C8 1.0(6) . . . . ?
Cu1 N3 C7 C8 179.5(3) . . . . ?
C6 N1 C3 C1 -33.5(7) . . . 2_577 ?
C4 N1 C3 C1 150.9(5) . . . 2_577 ?
C6 N1 C3 C2 143.6(5) . . . . ?
C4 N1 C3 C2 -32.0(7) . . . . ?
C1 C3 C2 C1 -0.2(8) 2_577 . . . ?
N1 C3 C2 C1 -177.2(4) . . . . ?
C1 C3 C2 O1M 175.5(6) 2_577 . . . ?
N1 C3 C2 O1M -1.5(8) . . . . ?
C1 C2 O1M C1M -8.9(11) . . . . ?
C3 C2 O1M C1M 175.6(8) . . . . ?
O1M C2 C1 C3 -175.3(6) . . . 2_577 ?
C3 C2 C1 C3 0.2(8) . . . 2_577 ?
C6 N1 C4 C5 0.1(6) . . . . ?
C3 N1 C4 C5 176.3(5) . . . . ?
N1 C4 C5 N2 -0.1(6) . . . . ?
C6 N2 C5 C4 0.1(6) . . . . ?
Cu1 N2 C5 C4 -165.3(4) . . . . ?
C5 N2 C6 N1 -0.1(5) . . . . ?
Cu1 N2 C6 N1 166.6(3) . . . . ?
C4 N1 C6 N2 0.0(5) . . . . ?
C3 N1 C6 N2 -176.4(4) . . . . ?
N3 C7 C8 N4 -1.0(6) . . . . ?
C9 N4 C8 C7 0.5(6) . . . . ?
C10 N4 C8 C7 -179.2(5) . . . . ?
C7 N3 C9 N4 -0.7(5) . . . . ?
Cu1 N3 C9 N4 -179.2(3) . . . . ?
C8 N4 C9 N3 0.1(6) . . . . ?
C10 N4 C9 N3 179.8(4) . . . . ?
O2M C15 C10 C11 179.6(6) . . . . ?
C14 C15 C10 C11 -1.2(8) . . . . ?
O2M C15 C10 N4 0.8(8) . . . . ?
C14 C15 C10 N4 -180.0(5) . . . . ?
C9 N4 C10 C11 140.2(5) . . . . ?
C8 N4 C10 C11 -40.2(7) . . . . ?
C9 N4 C10 C15 -41.0(7) . . . . ?
C8 N4 C10 C15 138.6(5) . . . . ?
C15 C10 C11 C12 0.9(8) . . . . ?
N4 C10 C11 C12 179.7(5) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C11 C12 C13 N5 179.7(5) . . . . ?
C15 C14 C13 C12 1.8(8) . . . . ?
O3M C14 C13 C12 -175.0(7) . . . . ?
C15 C14 C13 N5 -179.9(5) . . . . ?
O3M C14 C13 N5 3.3(9) . . . . ?
C16 N5 C13 C12 -140.4(5) . . . . ?
C17 N5 C13 C12 39.7(8) . . . . ?
C16 N5 C13 C14 41.3(7) . . . . ?
C17 N5 C13 C14 -138.6(6) . . . . ?
C16 N5 C17 C18 0.8(6) . . . . ?
C13 N5 C17 C18 -179.3(5) . . . . ?
N5 C17 C18 N6 -0.9(7) . . . . ?
C16 N6 C18 C17 0.7(6) . . . . ?
Cu2 N6 C18 C17 179.9(4) . . . . ?
C18 N6 C16 N5 -0.2(5) . . . . ?
Cu2 N6 C16 N5 -179.3(3) . . . . ?
C17 N5 C16 N6 -0.4(6) . . . . ?
C13 N5 C16 N6 179.7(4) . . . . ?
N7 C20 C21 N8 0.8(6) . . . . ?
C19 N8 C21 C20 -0.5(5) . . . . ?
C22 N8 C21 C20 -178.2(4) . . . . ?
C20 N7 C19 N8 0.4(5) . . . . ?
Cu2 N7 C19 N8 -173.7(3) . . . . ?
C21 N8 C19 N7 0.1(5) . . . . ?
C22 N8 C19 N7 177.9(4) . . . . ?
C19 N8 C22 C23 47.8(7) . . . . ?
C21 N8 C22 C23 -134.9(6) . . . . ?
C19 N8 C22 C24 -133.0(5) . . . 2_675 ?
C21 N8 C22 C24 44.3(7) . . . 2_675 ?
C24 C22 C23 O4M -176.0(8) 2_675 . . . ?
N8 C22 C23 O4M 3.2(10) . . . . ?
C24 C22 C23 C24 1.4(10) 2_675 . . . ?
N8 C22 C23 C24 -179.4(5) . . . . ?
C22 C24 C23 O4M 175.8(9) 2_675 . . . ?
C22 C24 C23 C22 -1.4(10) 2_675 . . . ?
C22 C23 O4M C4M 171.7(13) . . . . ?
C24 C23 O4M C4M -5.5(19) . . . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.095



