# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2348477'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_date             2024-04-09T14:00:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         ' C34 H27 Cu N5 O4 S'
_chemical_formula_sum            'C34 H27 Cu N5 O4 S'
_chemical_formula_weight         665.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4463(5)
_cell_length_b                   9.6553(2)
_cell_length_c                   21.3098(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.906(3)
_cell_angle_gamma                90
_cell_volume                     3040.77(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    65891
_cell_measurement_theta_min      2.737
_cell_measurement_theta_max      25.242
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Green
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;

_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.800

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121513000
_diffrn_orient_matrix_UB_12      -0.0056291000
_diffrn_orient_matrix_UB_13      0.0220187000
_diffrn_orient_matrix_UB_21      0.0333109000
_diffrn_orient_matrix_UB_22      -0.0229508000
_diffrn_orient_matrix_UB_23      0.0031956000
_diffrn_orient_matrix_UB_31      0.0357314000
_diffrn_orient_matrix_UB_32      0.0194374000
_diffrn_orient_matrix_UB_33      0.0101321000
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_number            65891
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6695
_reflns_number_gt                5258
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+2.4230P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6695
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.108
_refine_ls_wR_factor_gt          0.088
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_restrained_S_all      1.13
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.64934(2) 0.70874(3) 0.49533(2) 0.04771(10) Uani 1 1 d . . . . .
S1 S 0.74231(5) 0.76165(7) 0.43378(4) 0.05670(18) Uani 1 1 d . . . . .
O1 O 0.57532(12) 0.5927(2) 0.42739(9) 0.0561(5) Uani 1 1 d . . . . .
N1 N 0.67831(13) 0.5149(2) 0.37493(10) 0.0492(5) Uani 1 1 d . . . . .
N4 N 0.53722(14) 0.7718(2) 0.52072(10) 0.0450(4) Uani 1 1 d . . . . .
N3 N 0.70850(15) 0.8439(2) 0.56630(10) 0.0505(5) Uani 1 1 d . . . . .
O2 O 0.68012(14) 0.5235(2) 0.55500(12) 0.0790(6) Uani 1 1 d . . . . .
N2 N 0.82302(15) 0.5667(3) 0.38434(11) 0.0579(6) Uani 1 1 d . . . . .
N5 N 0.75637(17) 0.4866(2) 0.58882(12) 0.0602(6) Uani 1 1 d . . . . .
C2 C 0.59851(16) 0.5220(2) 0.38578(11) 0.0434(5) Uani 1 1 d . . . . .
C27 C 0.64862(18) 0.9149(2) 0.58939(11) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.82324(16) 0.5494(3) 0.58387(14) 0.0905(7) Uani 1 1 d . . . . .
C28 C 0.55645(18) 0.8758(2) 0.56485(11) 0.0452(5) Uani 1 1 d . . . . .
C1 C 0.74617(16) 0.6041(3) 0.39691(11) 0.0483(6) Uani 1 1 d . . . . .
C32 C 0.45209(17) 0.7309(3) 0.49742(12) 0.0510(6) Uani 1 1 d . . . . .
H32 H 0.438306 0.658778 0.46722 0.061 Uiso 1 1 calc R U . . .
C3 C 0.52776(17) 0.4304(3) 0.34332(11) 0.0461(5) Uani 1 1 d . . . . .
O4 O 0.76308(19) 0.3890(3) 0.62633(15) 0.1085(10) Uani 1 1 d . . . . .
C29 C 0.4905(2) 0.9441(3) 0.58630(12) 0.0563(7) Uani 1 1 d . . . . .
C31 C 0.3826(2) 0.7928(3) 0.51685(14) 0.0606(7) Uani 1 1 d . . . . .
H31 H 0.323382 0.761574 0.499957 0.073 Uiso 1 1 calc R U . . .
C4 C 0.43855(19) 0.4490(4) 0.34019(14) 0.0666(8) Uani 1 1 d . . . . .
H4 H 0.422249 0.518502 0.364794 0.08 Uiso 1 1 calc R U . . .
C26 C 0.6747(2) 1.0218(3) 0.63557(12) 0.0599(7) Uani 1 1 d . . . . .
C8 C 0.5507(2) 0.3259(3) 0.30735(13) 0.0613(7) Uani 1 1 d . . . . .
H8 H 0.610983 0.311679 0.309245 0.074 Uiso 1 1 calc R U . . .
C9 C 0.90701(18) 0.6463(4) 0.40307(14) 0.0650(8) Uani 1 1 d . . . . .
H9A H 0.956146 0.586979 0.427189 0.078 Uiso 1 1 calc R U . . .
H9B H 0.901348 0.721553 0.43176 0.078 Uiso 1 1 calc R U . . .
C10 C 0.92911(17) 0.7045(3) 0.34397(14) 0.0587(7) Uani 1 1 d . . . . .
C15 C 1.00754(18) 0.6683(3) 0.33047(15) 0.0624(7) Uani 1 1 d . . . . .
H15 H 1.048172 0.608183 0.358243 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4838(3) 0.2417(4) 0.26824(15) 0.0776(10) Uani 1 1 d . . . . .
H7 H 0.499476 0.170893 0.244033 0.093 Uiso 1 1 calc R U . . .
C30 C 0.4015(2) 0.8988(3) 0.56047(14) 0.0650(8) Uani 1 1 d . . . . .
H30 H 0.355193 0.941133 0.573152 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7956(2) 0.8739(3) 0.58993(14) 0.0631(7) Uani 1 1 d . . . . .
H23 H 0.837249 0.823813 0.575191 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8283(2) 0.4354(4) 0.35226(16) 0.0725(9) Uani 1 1 d . . . . .
H16A H 0.869621 0.445606 0.325906 0.087 Uiso 1 1 calc R U . A 1
H16B H 0.769062 0.413903 0.322761 0.087 Uiso 1 1 calc R U . A 1
C34 C 0.5185(3) 1.0543(3) 0.63251(15) 0.0738(9) Uani 1 1 d . . . . .
H34 H 0.475391 1.101479 0.646945 0.089 Uiso 1 1 calc R U . . .
C33 C 0.6054(3) 1.0911(3) 0.65539(15) 0.0760(9) Uani 1 1 d . . . . .
H33 H 0.621092 1.163898 0.6851 0.091 Uiso 1 1 calc R U . . .
C6 C 0.3959(3) 0.2619(4) 0.26500(15) 0.0839(11) Uani 1 1 d . . . . .
H6 H 0.351312 0.20533 0.238476 0.101 Uiso 1 1 calc R U . . .
C24 C 0.8267(2) 0.9783(3) 0.63625(15) 0.0735(9) Uani 1 1 d . . . . .
H24 H 0.888331 0.99675 0.652254 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7666(3) 1.0527(3) 0.65776(14) 0.0723(9) Uani 1 1 d . . . . .
H25 H 0.78686 1.124663 0.687442 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9683(2) 0.8087(4) 0.23501(18) 0.0841(11) Uani 1 1 d . . . . .
H13 H 0.981116 0.842604 0.197857 0.101 Uiso 1 1 calc R U . . .
C14 C 1.0262(2) 0.7208(4) 0.27574(18) 0.0759(9) Uani 1 1 d . . . . .
H14 H 1.079436 0.69548 0.266728 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3728(2) 0.3645(4) 0.30043(17) 0.0881(11) Uani 1 1 d . . . . .
H5 H 0.312373 0.378287 0.298019 0.106 Uiso 1 1 calc R U . . .
C11 C 0.8713(2) 0.7948(5) 0.30246(17) 0.0866(11) Uani 1 1 d . . . . .
H11 H 0.817836 0.820851 0.310977 0.104 Uiso 1 1 calc R U . . .
C17 C 0.8627(10) 0.302(2) 0.4035(11) 0.054(3) Uani 0.5 1 d . . P B 1
C12 C 0.8914(3) 0.8471(5) 0.24854(19) 0.0950(12) Uani 1 1 d . . . . .
H12 H 0.852022 0.909312 0.221144 0.114 Uiso 1 1 calc R U . . .
C18 C 0.8530(2) 0.3198(4) 0.46227(17) 0.0751(9) Uani 1 1 d . . . B 1
H18 H 0.834486 0.403624 0.475609 0.09 Uiso 1 1 calc R U . B 1
C19 C 0.8722(3) 0.2059(4) 0.5026(2) 0.0886(11) Uani 1 1 d . . . B 1
H19 H 0.854367 0.209192 0.540643 0.106 Uiso 1 1 calc R U . B 1
C20 C 0.9163(7) 0.0849(11) 0.4917(5) 0.086(3) Uani 0.5 1 d . . P B 1
H20 H 0.93519 0.015054 0.522774 0.103 Uiso 0.5 1 calc R U P B 1
C22 C 0.9011(7) 0.1895(10) 0.3885(5) 0.088(3) Uani 0.5 1 d . . P B 1
H22 H 0.909926 0.184025 0.34719 0.106 Uiso 0.5 1 calc R U P B 1
C21 C 0.9286(9) 0.0804(9) 0.4307(5) 0.109(3) Uani 0.5 1 d . . P B 1
H21 H 0.955528 0.003438 0.417974 0.131 Uiso 0.5 1 calc R U P B 1
C21A C 0.8461(11) 0.0799(10) 0.3984(7) 0.134(5) Uani 0.5 1 d . . P B 2
H21A H 0.844192 -0.006044 0.378275 0.161 Uiso 0.5 1 d R U P B 2
C22A C 0.8348(9) 0.1979(9) 0.3612(6) 0.103(3) Uani 0.5 1 d . . P B 2
H22A H 0.827204 0.187547 0.316486 0.123 Uiso 0.5 1 d R U P B 2
C20A C 0.8619(8) 0.0874(10) 0.4639(7) 0.101(3) Uani 0.5 1 d . . P B 2
H20A H 0.864347 0.002985 0.485413 0.121 Uiso 0.5 1 d R U P B 2
C17A C 0.8389(10) 0.328(2) 0.3926(12) 0.059(4) Uani 0.5 1 d . . P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.9226(17) . ?
Cu1 N3 2.005(2) . ?
Cu1 N4 2.051(2) . ?
Cu1 O2 2.166(2) . ?
Cu1 S1 2.2668(7) . ?
S1 C1 1.721(3) . ?
O1 C2 1.251(3) . ?
N1 C2 1.320(3) . ?
N1 C1 1.332(3) . ?
N4 C32 1.324(3) . ?
N4 C28 1.348(3) . ?
N3 C23 1.324(3) . ?
N3 C27 1.354(3) . ?
O2 N5 1.241(3) . ?
N2 C1 1.340(3) . ?
N2 C16 1.454(4) . ?
N2 C9 1.460(4) . ?
N5 O4 1.221(3) . ?
N5 O3 1.229(3) . ?
C2 C3 1.490(3) . ?
C27 C26 1.402(3) . ?
C27 C28 1.418(4) . ?
C28 C29 1.398(3) . ?
C32 C31 1.393(4) . ?
C32 H32 0.93 . ?
C3 C4 1.372(4) . ?
C3 C8 1.375(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.429(4) . ?
C31 C30 1.356(4) . ?
C31 H31 0.93 . ?
C4 C5 1.383(4) . ?
C4 H4 0.93 . ?
C26 C25 1.392(4) . ?
C26 C33 1.427(4) . ?
C8 C7 1.386(4) . ?
C8 H8 0.93 . ?
C9 C10 1.507(4) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C15 1.370(4) . ?
C10 C11 1.371(4) . ?
C15 C14 1.377(4) . ?
C15 H15 0.93 . ?
C7 C6 1.354(5) . ?
C7 H7 0.93 . ?
C30 H30 0.93 . ?
C23 C24 1.395(4) . ?
C23 H23 0.93 . ?
C16 C17A 1.33(2) . ?
C16 C17 1.672(18) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C34 C33 1.335(5) . ?
C34 H34 0.93 . ?
C33 H33 0.93 . ?
C6 C5 1.355(5) . ?
C6 H6 0.93 . ?
C24 C25 1.354(5) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C13 C14 1.350(5) . ?
C13 C12 1.352(5) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C5 H5 0.93 . ?
C11 C12 1.371(5) . ?
C11 H11 0.93 . ?
C17 C18 1.31(2) . ?
C17 C22 1.32(2) . ?
C12 H12 0.93 . ?
C18 C19 1.374(5) . ?
C18 H18 0.93 . ?
C19 C20 1.405(11) . ?
C19 H19 0.93 . ?
C20 C21 1.367(14) . ?
C20 H20 0.93 . ?
C22 C21 1.371(14) . ?
C22 H22 0.93 . ?
C21 H21 0.93 . ?
C21A C20A 1.348(17) . ?
C21A C22A 1.370(16) . ?
C21A H21A 0.93 . ?
C22A C17A 1.41(2) . ?
C22A H22A 0.93 . ?
C20A H20A 0.93 . ?

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 N3 171.11(8) . . ?
O1 Cu1 N4 90.51(8) . . ?
N3 Cu1 N4 80.92(8) . . ?
O1 Cu1 O2 86.66(9) . . ?
N3 Cu1 O2 96.92(9) . . ?
N4 Cu1 O2 98.53(8) . . ?
O1 Cu1 S1 91.93(6) . . ?
N3 Cu1 S1 93.64(6) . . ?
N4 Cu1 S1 144.20(6) . . ?
O2 Cu1 S1 117.26(7) . . ?
C1 S1 Cu1 100.19(8) . . ?
C2 O1 Cu1 128.42(16) . . ?
C2 N1 C1 125.8(2) . . ?
C32 N4 C28 118.5(2) . . ?
C32 N4 Cu1 129.43(17) . . ?
C28 N4 Cu1 111.93(16) . . ?
C23 N3 C27 118.5(2) . . ?
C23 N3 Cu1 128.2(2) . . ?
C27 N3 Cu1 113.21(17) . . ?
N5 O2 Cu1 125.96(19) . . ?
C1 N2 C16 120.2(2) . . ?
C1 N2 C9 124.9(2) . . ?
C16 N2 C9 114.9(2) . . ?
O4 N5 O3 121.6(3) . . ?
O4 N5 O2 119.2(3) . . ?
O3 N5 O2 119.2(3) . . ?
O1 C2 N1 128.8(2) . . ?
O1 C2 C3 116.3(2) . . ?
N1 C2 C3 114.8(2) . . ?
N3 C27 C26 122.7(3) . . ?
N3 C27 C28 116.7(2) . . ?
C26 C27 C28 120.5(2) . . ?
N4 C28 C29 123.1(2) . . ?
N4 C28 C27 116.7(2) . . ?
C29 C28 C27 120.2(2) . . ?
N1 C1 N2 114.1(2) . . ?
N1 C1 S1 127.12(19) . . ?
N2 C1 S1 118.6(2) . . ?
N4 C32 C31 121.9(3) . . ?
N4 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 120.0(2) . . ?
C8 C3 C2 120.8(2) . . ?
C30 C29 C28 116.8(3) . . ?
C30 C29 C34 124.9(3) . . ?
C28 C29 C34 118.2(3) . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C25 C26 C27 116.9(3) . . ?
C25 C26 C33 125.3(3) . . ?
C27 C26 C33 117.7(3) . . ?
C3 C8 C7 119.8(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N2 C9 C10 111.5(2) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108 . . ?
C15 C10 C11 118.5(3) . . ?
C15 C10 C9 120.6(3) . . ?
C11 C10 C9 120.9(3) . . ?
C10 C15 C14 120.0(3) . . ?
C10 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
N3 C23 C24 122.1(3) . . ?
N3 C23 H23 119 . . ?
C24 C23 H23 119 . . ?
C17A C16 N2 113.1(10) . . ?
N2 C16 C17 114.5(8) . . ?
N2 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N2 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C34 C33 C26 121.9(3) . . ?
C34 C33 H33 119 . . ?
C26 C33 H33 119 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C18 C17 C22 121.5(14) . . ?
C18 C17 C16 114.8(12) . . ?
C22 C17 C16 123.7(16) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C17 C18 C19 115.3(8) . . ?
C17 C18 H18 122.3 . . ?
C19 C18 H18 122.3 . . ?
C18 C19 C20 126.1(5) . . ?
C18 C19 H19 116.9 . . ?
C20 C19 H19 116.9 . . ?
C21 C20 C19 113.0(8) . . ?
C21 C20 H20 123.5 . . ?
C19 C20 H20 123.5 . . ?
C17 C22 C21 123.2(12) . . ?
C17 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C20 C21 C22 119.9(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C20A C21A C22A 120.6(9) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A C17A 118.8(13) . . ?
C21A C22A H22A 117.4 . . ?
C17A C22A H22A 123.8 . . ?
C21A C20A H20A 115.6 . . ?
C16 C17A C22A 114.0(18) . . ?

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2348478'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_date             2024-04-09T14:37:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H27 Cu N5 O4 S'
_chemical_formula_sum            'C32 H27 Cu N5 O4 S'
_chemical_formula_weight         641.18

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2596(4)
_cell_length_b                   29.1579(11)
_cell_length_c                   10.9693(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.491(4)
_cell_angle_gamma                90
_cell_volume                     2929.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    63608
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.242
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Green
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.642
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.104
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;

_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.916

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121513000
_diffrn_orient_matrix_UB_12      -0.0056291000
_diffrn_orient_matrix_UB_13      0.0220187000
_diffrn_orient_matrix_UB_21      0.0333109000
_diffrn_orient_matrix_UB_22      -0.0229508000
_diffrn_orient_matrix_UB_23      0.0031956000
_diffrn_orient_matrix_UB_31      0.0357314000
_diffrn_orient_matrix_UB_32      0.0194374000
_diffrn_orient_matrix_UB_33      0.0101321000
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_number            63608
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6446
_reflns_number_gt                5199
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+2.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.76623(4) 0.39919(2) 0.56732(3) 0.04670(13) Uani 1 1 d . . . . .
S1 S 0.77442(8) 0.32187(3) 0.54074(9) 0.0555(2) Uani 1 1 d . . . . .
O1 O 0.5889(2) 0.39612(7) 0.6371(2) 0.0555(5) Uani 1 1 d . . . . .
N2 N 0.5502(3) 0.26925(8) 0.4596(2) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.4926(3) 0.32358(8) 0.5905(2) 0.0475(5) Uani 1 1 d . . . . .
N3 N 0.9684(3) 0.40877(8) 0.5295(2) 0.0492(6) Uani 1 1 d . . . . .
N4 N 0.8196(3) 0.45796(8) 0.6648(2) 0.0481(5) Uani 1 1 d . . . . .
N5 N 0.5925(3) 0.43807(12) 0.3236(4) 0.0713(8) Uani 1 1 d . . . . .
C28 C 0.9599(3) 0.47044(10) 0.6697(3) 0.0469(6) Uani 1 1 d . . . . .
C2 C 0.5032(3) 0.36330(10) 0.6481(3) 0.0449(6) Uani 1 1 d . . . . .
C10 C 0.6929(3) 0.19751(10) 0.4606(3) 0.0471(6) Uani 1 1 d . . . . .
C27 C 1.0410(3) 0.44416(9) 0.5883(3) 0.0453(6) Uani 1 1 d . . . . .
C1 C 0.5936(3) 0.30574(9) 0.5289(3) 0.0430(6) Uani 1 1 d . . . . .
C9 C 0.6462(4) 0.24162(11) 0.3952(3) 0.0538(7) Uani 1 1 d . . . . .
H9A H 0.73243 0.259432 0.385957 0.065 Uiso 1 1 calc R U . . .
H9B H 0.596229 0.234559 0.313255 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2990(3) 0.27482(10) 0.3454(3) 0.0534(7) Uani 1 1 d . . . . .
O2 O 0.7047(4) 0.43520(13) 0.3874(3) 0.1086(11) Uani 1 1 d . . . . .
C16 C 0.3993(3) 0.25311(11) 0.4484(3) 0.0535(7) Uani 1 1 d . . . . .
H16A H 0.362602 0.259188 0.525203 0.064 Uiso 1 1 calc R U . . .
H16B H 0.398095 0.220163 0.43613 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3934(3) 0.37145(11) 0.7322(3) 0.0532(7) Uani 1 1 d . . . . .
O4 O 0.5786(4) 0.46645(14) 0.2373(4) 0.1129(12) Uani 1 1 d . . . . .
C26 C 1.1808(3) 0.45530(11) 0.5686(3) 0.0563(8) Uani 1 1 d . . . . .
H26 H 1.230005 0.479801 0.6102 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7332(4) 0.48194(11) 0.7285(3) 0.0600(8) Uani 1 1 d . . . . .
H32 H 0.635173 0.47388 0.722387 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2652(4) 0.34601(12) 0.7222(3) 0.0609(8) Uani 1 1 d . . . . .
H4 H 0.248708 0.322133 0.66562 0.073 Uiso 1 1 calc R U . . .
C23 C 1.0333(4) 0.38462(12) 0.4496(3) 0.0601(8) Uani 1 1 d . . . . .
H23 H 0.982937 0.360349 0.407885 0.072 Uiso 1 1 calc R U . . .
C24 C 1.1717(4) 0.39434(12) 0.4268(4) 0.0660(9) Uani 1 1 d . . . . .
H24 H 1.214295 0.376872 0.370692 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7840(4) 0.51798(13) 0.8027(4) 0.0733(10) Uani 1 1 d . . . . .
H31 H 0.721791 0.534131 0.84637 0.088 Uiso 1 1 calc R U . . .
O3 O 0.4992(4) 0.40811(14) 0.3239(5) 0.1264(14) Uani 1 1 d . . . . .
C18 C 0.3468(4) 0.30470(13) 0.2617(3) 0.0654(9) Uani 1 1 d . . . . .
H18 H 0.444825 0.312938 0.270677 0.078 Uiso 1 1 calc R U . . .
C29 C 1.0174(4) 0.50607(13) 0.7440(4) 0.0685(10) Uani 1 1 d . . . . .
H29 H 1.115361 0.513986 0.748624 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6724(4) 0.18940(12) 0.5798(3) 0.0629(8) Uani 1 1 d . . . . .
H11 H 0.632653 0.21231 0.623621 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7540(4) 0.16313(13) 0.3975(4) 0.0644(9) Uani 1 1 d . . . . .
H15 H 0.771244 0.168111 0.317146 0.077 Uiso 1 1 calc R U . . .
C25 C 1.2457(4) 0.42983(12) 0.4871(4) 0.0648(9) Uani 1 1 d . . . . .
H25 H 1.339897 0.436759 0.473173 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1621(4) 0.35666(15) 0.7976(4) 0.0782(12) Uani 1 1 d . . . . .
H5 H 0.075623 0.340011 0.790402 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4159(4) 0.40599(16) 0.8184(4) 0.0776(11) Uani 1 1 d . . . . .
H8 H 0.501895 0.422927 0.82659 0.093 Uiso 1 1 calc R U . . .
C30 C 0.9277(5) 0.52971(14) 0.8112(4) 0.0831(13) Uani 1 1 d . . . . .
H30 H 0.964927 0.553669 0.862368 0.1 Uiso 1 1 calc R U . . .
C14 C 0.7893(4) 0.12136(15) 0.4541(5) 0.0871(14) Uani 1 1 d . . . . .
H14 H 0.829665 0.098279 0.411262 0.105 Uiso 1 1 calc R U . . .
C6 C 0.1856(5) 0.39096(19) 0.8816(5) 0.0908(14) Uani 1 1 d . . . . .
H6 H 0.115559 0.397656 0.93169 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7654(4) 0.11378(16) 0.5722(6) 0.0906(15) Uani 1 1 d . . . . .
H13 H 0.787153 0.085396 0.609041 0.109 Uiso 1 1 calc R U . . .
C22 C 0.1523(4) 0.26380(14) 0.3320(5) 0.0815(12) Uani 1 1 d . . . . .
H22 H 0.117679 0.244372 0.388401 0.098 Uiso 1 1 calc R U . . .
C12 C 0.7095(4) 0.14789(15) 0.6360(5) 0.0833(13) Uani 1 1 d . . . . .
H12 H 0.696347 0.143192 0.717498 0.1 Uiso 1 1 calc R U . . .
C19 C 0.2503(6) 0.32239(18) 0.1651(4) 0.0913(15) Uani 1 1 d . . . . .
H19 H 0.282973 0.342444 0.109149 0.11 Uiso 1 1 calc R U . . .
C20 C 0.1049(7) 0.3100(2) 0.1523(5) 0.1076(19) Uani 1 1 d . . . . .
H20 H 0.039565 0.32132 0.086529 0.129 Uiso 1 1 calc R U . . .
C7 C 0.3123(6) 0.4157(2) 0.8927(5) 0.1022(16) Uani 1 1 d . . . . .
H7 H 0.328566 0.43913 0.950548 0.123 Uiso 1 1 calc R U . . .
C21 C 0.0574(5) 0.2817(2) 0.2348(6) 0.1094(18) Uani 1 1 d . . . . .
H21 H -0.041059 0.274025 0.226205 0.131 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.913(2) . ?
Cu1 N3 1.995(2) . ?
Cu1 N4 2.041(2) . ?
Cu1 O2 2.234(3) . ?
Cu1 S1 2.2762(8) . ?
S1 C1 1.725(3) . ?
O1 C2 1.260(3) . ?
N2 C1 1.335(4) . ?
N2 C9 1.457(4) . ?
N2 C16 1.463(4) . ?
N1 C2 1.316(4) . ?
N1 C1 1.337(4) . ?
N3 C23 1.335(4) . ?
N3 C27 1.344(4) . ?
N4 C32 1.335(4) . ?
N4 C28 1.342(4) . ?
N5 O2 1.167(4) . ?
N5 O3 1.228(4) . ?
N5 O4 1.250(5) . ?
C28 C29 1.378(4) . ?
C28 C27 1.466(4) . ?
C2 C3 1.489(4) . ?
C10 C11 1.369(4) . ?
C10 C15 1.386(4) . ?
C10 C9 1.505(4) . ?
C27 C26 1.381(4) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C17 C22 1.382(5) . ?
C17 C18 1.384(5) . ?
C17 C16 1.494(4) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C3 C8 1.376(5) . ?
C3 C4 1.390(5) . ?
C26 C25 1.368(5) . ?
C26 H26 0.93 . ?
C32 C31 1.369(5) . ?
C32 H32 0.93 . ?
C4 C5 1.387(5) . ?
C4 H4 0.93 . ?
C23 C24 1.371(5) . ?
C23 H23 0.93 . ?
C24 C25 1.358(5) . ?
C24 H24 0.93 . ?
C31 C30 1.364(5) . ?
C31 H31 0.93 . ?
C18 C19 1.382(5) . ?
C18 H18 0.93 . ?
C29 C30 1.374(5) . ?
C29 H29 0.93 . ?
C11 C12 1.379(5) . ?
C11 H11 0.93 . ?
C15 C14 1.384(6) . ?
C15 H15 0.93 . ?
C25 H25 0.93 . ?
C5 C6 1.356(7) . ?
C5 H5 0.93 . ?
C8 C7 1.376(5) . ?
C8 H8 0.93 . ?
C30 H30 0.93 . ?
C14 C13 1.365(7) . ?
C14 H14 0.93 . ?
C6 C7 1.367(7) . ?
C6 H6 0.93 . ?
C13 C12 1.361(7) . ?
C13 H13 0.93 . ?
C22 C21 1.380(7) . ?
C22 H22 0.93 . ?
C12 H12 0.93 . ?
C19 C20 1.381(8) . ?
C19 H19 0.93 . ?
C20 C21 1.347(8) . ?
C20 H20 0.93 . ?
C7 H7 0.93 . ?
C21 H21 0.93 . ?

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 N3 167.48(10) . . ?
O1 Cu1 N4 89.16(9) . . ?
N3 Cu1 N4 80.18(10) . . ?
O1 Cu1 O2 104.68(13) . . ?
N3 Cu1 O2 82.85(12) . . ?
N4 Cu1 O2 94.50(12) . . ?
O1 Cu1 S1 92.96(6) . . ?
N3 Cu1 S1 93.55(7) . . ?
N4 Cu1 S1 152.69(8) . . ?
O2 Cu1 S1 111.19(11) . . ?
C1 S1 Cu1 103.25(10) . . ?
C2 O1 Cu1 131.57(19) . . ?
C1 N2 C9 124.3(3) . . ?
C1 N2 C16 120.5(3) . . ?
C9 N2 C16 115.2(2) . . ?
C2 N1 C1 125.2(2) . . ?
C23 N3 C27 118.5(3) . . ?
C23 N3 Cu1 126.2(2) . . ?
C27 N3 Cu1 115.25(19) . . ?
C32 N4 C28 119.2(3) . . ?
C32 N4 Cu1 126.6(2) . . ?
C28 N4 Cu1 113.99(19) . . ?
O2 N5 O3 120.7(4) . . ?
O2 N5 O4 119.0(4) . . ?
O3 N5 O4 118.6(4) . . ?
N4 C28 C29 121.0(3) . . ?
N4 C28 C27 114.5(2) . . ?
C29 C28 C27 124.5(3) . . ?
O1 C2 N1 128.7(3) . . ?
O1 C2 C3 115.8(3) . . ?
N1 C2 C3 115.4(3) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C9 122.2(3) . . ?
C15 C10 C9 119.3(3) . . ?
N3 C27 C26 121.3(3) . . ?
N3 C27 C28 115.4(2) . . ?
C26 C27 C28 123.3(3) . . ?
N2 C1 N1 115.1(2) . . ?
N2 C1 S1 117.8(2) . . ?
N1 C1 S1 126.8(2) . . ?
N2 C9 C10 113.2(2) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 C16 118.2(3) . . ?
C18 C17 C16 123.0(3) . . ?
N5 O2 Cu1 130.7(3) . . ?
N2 C16 C17 114.0(3) . . ?
N2 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.6 . . ?
C8 C3 C4 119.1(3) . . ?
C8 C3 C2 119.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N4 C32 C31 122.2(3) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N3 C23 C24 122.3(3) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120 . . ?
C10 C15 H15 120 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C8 C3 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C21 C22 C17 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?

