# Supplementary Information (SI) for RSC Advances.
# 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_cu_pa_so_bkt5_0ma
_database_code_depnum_ccdc_archive 'CCDC 2192001'
loop_
_audit_author_name
_audit_author_address
'Peter Ajibade'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H38 Cu N4 O6, H2 O, C3 H7 N O'
_chemical_formula_sum            'C38 H47 Cu N5 O8'
_chemical_formula_weight         765.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6970(11)
_cell_length_b                   16.0824(15)
_cell_length_c                   18.3656(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.885(3)
_cell_angle_gamma                90
_cell_volume                     3736.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.07
_cell_measurement_theta_max      69.32
_cell_measurement_theta_min      5.20
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8055.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.325
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.319
_diffrn_reflns_theta_min         4.447
_diffrn_ambient_temperature      100.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6653
_reflns_number_total             6985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+2.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C1(H1), C15(H15), C30(H30), C14(H14), C2(H2), C12(H12),
 C31(H31), C34(H34), C7(H7), C37(H37)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C38(H38A,
 H38B,H38C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.66333(2) 0.66167(2) 0.57300(2) 0.01381(11) Uani 1 1 d . . . . .
O1 O 0.76355(10) 0.71027(8) 0.51091(7) 0.0171(3) Uani 1 1 d . . . . .
O5 O 0.74159(11) 0.82255(9) 0.17922(7) 0.0204(3) Uani 1 1 d . . . . .
O6 O 0.63594(10) 0.71074(9) 0.41832(7) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.89899(11) 0.88570(10) 0.17517(8) 0.0270(3) Uani 1 1 d . . . . .
O7 O 0.97415(12) 0.85180(10) 0.03789(9) 0.0292(3) Uani 1 1 d G . . . .
H7A H 0.959935 0.868577 0.081027 0.044 Uiso 1 1 d G U . . .
H7B H 0.917639 0.825187 0.020908 0.044 Uiso 1 1 d G U . . .
O8 O 0.19232(12) 0.79390(10) 0.68106(9) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.58286(12) 0.76936(10) 0.58793(8) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.68876(12) 0.53747(10) 0.56128(8) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.53066(12) 0.61754(10) 0.60226(8) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.02557(15) 0.84407(10) 0.68635(10) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.61632(14) 0.40233(11) 0.58130(10) 0.0169(4) Uani 1 1 d . . . . .
H4 H 0.557695 0.369514 0.592649 0.020 Uiso 1 1 calc R U . . .
C10 C 0.45821(15) 0.67031(11) 0.62449(10) 0.0154(4) Uani 1 1 d . . . . .
C8 C 0.34631(14) 0.55447(11) 0.65026(10) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.36543(15) 0.64072(12) 0.65015(10) 0.0165(4) Uani 1 1 d . . . . .
H9 H 0.315442 0.678274 0.667426 0.020 Uiso 1 1 calc R U . . .
C6 C 0.51487(14) 0.53520(11) 0.60161(9) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.42201(14) 0.50158(11) 0.62382(10) 0.0162(4) Uani 1 1 d . . . . .
H1 H 0.409975 0.443318 0.621097 0.019 Uiso 1 1 calc R U . . .
C28 C 0.72395(14) 0.73034(11) 0.44568(10) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.71124(15) 0.36393(12) 0.56647(10) 0.0171(4) Uani 1 1 d . . . . .
C33 C 0.84880(15) 0.83872(11) 0.28962(10) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.60810(14) 0.48816(11) 0.57940(10) 0.0154(4) Uani 1 1 d . . . . .
C36 C 0.82899(15) 0.85034(11) 0.20689(10) 0.0176(4) Uani 1 1 d . . . . .
C11 C 0.48902(14) 0.75888(11) 0.61695(10) 0.0158(4) Uani 1 1 d . . . . .
C29 C 0.79760(14) 0.78258(11) 0.40417(10) 0.0158(4) Uani 1 1 d . . . . .
C32 C 0.94974(14) 0.86956(11) 0.40206(10) 0.0164(4) Uani 1 1 d . . . . .
C15 C 0.61540(15) 0.84662(11) 0.57654(11) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.681236 0.854375 0.556480 0.022 Uiso 1 1 calc R U . . .
C30 C 0.88319(15) 0.82271(11) 0.44160(10) 0.0164(4) Uani 1 1 d . . . . .
H30 H 0.895569 0.817980 0.493183 0.020 Uiso 1 1 calc R U . . .
C14 C 0.55725(15) 0.91632(12) 0.59271(10) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.583332 0.970308 0.583366 0.024 Uiso 1 1 calc R U . . .
C2 C 0.79344(15) 0.41597(12) 0.54832(10) 0.0194(4) Uani 1 1 d . . . . .
H2 H 0.859130 0.392732 0.537556 0.023 Uiso 1 1 calc R U . . .
C12 C 0.42702(15) 0.82553(11) 0.63482(10) 0.0166(4) Uani 1 1 d . . . . .
H12 H 0.361839 0.816043 0.655294 0.020 Uiso 1 1 calc R U . . .
C31 C 0.77953(14) 0.79255(11) 0.32851(10) 0.0159(4) Uani 1 1 d . . . . .
H31 H 0.719235 0.767510 0.303276 0.019 Uiso 1 1 calc R U . . .
C34 C 0.93658(15) 0.87634(11) 0.32656(10) 0.0173(4) Uani 1 1 d . . . . .
H34 H 0.986276 0.905953 0.300646 0.021 Uiso 1 1 calc R U . . .
C7 C 0.77903(15) 0.50110(12) 0.54607(10) 0.0187(4) Uani 1 1 d . . . . .
H7 H 0.835616 0.535232 0.533176 0.022 Uiso 1 1 calc R U . . .
C16 C 0.72908(15) 0.27018(12) 0.57180(10) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.24728(15) 0.52102(12) 0.68225(11) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.46077(15) 0.90721(11) 0.62260(10) 0.0176(4) Uani 1 1 d . . . . .
C18 C 0.39167(15) 0.98061(11) 0.64161(11) 0.0194(4) Uani 1 1 d . . . . .
C19 C 0.77733(16) 0.23910(12) 0.50304(11) 0.0213(4) Uani 1 1 d . . . . .
H19A H 0.847620 0.263630 0.500747 0.032 Uiso 1 1 calc R U . . .
H19B H 0.731802 0.255427 0.459626 0.032 Uiso 1 1 calc R U . . .
H19C H 0.783398 0.178369 0.504812 0.032 Uiso 1 1 calc R U . . .
C20 C 0.80742(18) 0.25304(13) 0.63861(12) 0.0270(4) Uani 1 1 d . . . . .
H20A H 0.817673 0.192917 0.644314 0.041 Uiso 1 1 calc R U . . .
H20B H 0.779235 0.275694 0.682519 0.041 Uiso 1 1 calc R U . . .
H20C H 0.875297 0.279566 0.631580 0.041 Uiso 1 1 calc R U . . .
C21 C 0.62611(17) 0.22258(12) 0.58112(13) 0.0264(4) Uani 1 1 d . . . . .
H21A H 0.573823 0.235959 0.540450 0.040 Uiso 1 1 calc R U . . .
H21B H 0.598605 0.238774 0.627323 0.040 Uiso 1 1 calc R U . . .
H21C H 0.640259 0.162675 0.581516 0.040 Uiso 1 1 calc R U . . .
C37 C 0.09769(17) 0.79345(13) 0.66129(11) 0.0259(4) Uani 1 1 d . . . . .
H37 H 0.073645 0.753890 0.625212 0.031 Uiso 1 1 calc R U . . .
C26 C 0.36792(17) 0.97331(13) 0.72211(11) 0.0256(4) Uani 1 1 d . . . . .
H26A H 0.328902 0.921750 0.729108 0.038 Uiso 1 1 calc R U . . .
H26B H 0.325262 1.020958 0.735179 0.038 Uiso 1 1 calc R U . . .
H26C H 0.434479 0.972565 0.753322 0.038 Uiso 1 1 calc R U . . .
C25 C 0.28723(16) 0.97734(12) 0.59256(12) 0.0238(4) Uani 1 1 d . . . . .
H25A H 0.302092 0.982143 0.541237 0.036 Uiso 1 1 calc R U . . .
H25B H 0.241600 1.023397 0.605141 0.036 Uiso 1 1 calc R U . . .
H25C H 0.251497 0.924404 0.600079 0.036 Uiso 1 1 calc R U . . .
C39 C -0.08528(18) 0.83994(13) 0.65890(13) 0.0284(5) Uani 1 1 d . . . . .
H39A H -0.105577 0.891852 0.633507 0.043 Uiso 1 1 calc R U . . .
H39B H -0.128926 0.831997 0.699860 0.043 Uiso 1 1 calc R U . . .
H39C H -0.095970 0.793193 0.624839 0.043 Uiso 1 1 calc R U . . .
C27 C 0.44606(17) 1.06428(12) 0.63030(14) 0.0282(5) Uani 1 1 d . . . . .
H27A H 0.512710 1.066762 0.661331 0.042 Uiso 1 1 calc R U . . .
H27B H 0.399748 1.109657 0.643393 0.042 Uiso 1 1 calc R U . . .
H27C H 0.460468 1.069836 0.578941 0.042 Uiso 1 1 calc R U . . .
C38 C 0.0566(2) 0.90800(15) 0.73943(17) 0.0416(6) Uani 1 1 d . . . . .
H38A H 0.026847 0.895375 0.785683 0.062 Uiso 1 1 calc R U . . .
H38B H 0.030135 0.962004 0.721196 0.062 Uiso 1 1 calc R U . . .
H38C H 0.133898 0.909884 0.747332 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2241(2) 0.43118(16) 0.66033(16) 0.0409(6) Uani 1 1 d . . . . .
H23A H 0.217393 0.426679 0.606920 0.061 Uiso 1 1 calc R U . . .
H23B H 0.157930 0.413486 0.679457 0.061 Uiso 1 1 calc R U . . .
H23C H 0.282021 0.395537 0.680491 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2653(2) 0.5271(2) 0.76490(14) 0.0470(7) Uani 1 1 d . . . . .
H22A H 0.326664 0.493362 0.782064 0.070 Uiso 1 1 calc R U . . .
H22B H 0.202570 0.506733 0.786964 0.070 Uiso 1 1 calc R U . . .
H22C H 0.278147 0.585260 0.779000 0.070 Uiso 1 1 calc R U . . .
C24 C 0.15067(19) 0.57271(19) 0.65559(19) 0.0508(8) Uani 1 1 d . . . . .
H24A H 0.161058 0.630366 0.671934 0.076 Uiso 1 1 calc R U . . .
H24B H 0.087724 0.549805 0.675648 0.076 Uiso 1 1 calc R U . . .
H24C H 0.141259 0.571132 0.602091 0.076 Uiso 1 1 calc R U . . .
N5 N 1.03736(12) 0.91480(10) 0.44271(9) 0.0182(3) Uani 1 1 d . . . . .
O4 O 1.10065(11) 0.95199(9) 0.40748(8) 0.0249(3) Uani 1 1 d . . . . .
O3 O 1.04260(11) 0.91283(9) 0.50968(7) 0.0222(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O1 1.9435(13) . ?
Cu01 O5 2.1277(14) 4_576 ?
Cu01 N4 2.0412(16) . ?
Cu01 N1 2.0377(16) . ?
Cu01 N2 1.9454(15) . ?
O1 C28 1.300(2) . ?
O5 C36 1.262(2) . ?
O6 C28 1.227(2) . ?
O2 C36 1.241(2) . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8702 . ?
O8 C37 1.225(3) . ?
N4 C11 1.356(2) . ?
N4 C15 1.332(2) . ?
N1 C5 1.359(2) . ?
N1 C7 1.337(2) . ?
N2 C10 1.341(2) . ?
N2 C6 1.339(2) . ?
N3 C37 1.336(3) . ?
N3 C39 1.456(3) . ?
N3 C38 1.448(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(3) . ?
C4 C5 1.384(3) . ?
C10 C9 1.389(3) . ?
C10 C11 1.487(3) . ?
C8 C9 1.408(3) . ?
C8 C1 1.401(3) . ?
C8 C17 1.530(3) . ?
C9 H9 0.9500 . ?
C6 C1 1.389(3) . ?
C6 C5 1.491(2) . ?
C1 H1 0.9500 . ?
C28 C29 1.511(2) . ?
C3 C2 1.400(3) . ?
C3 C16 1.527(2) . ?
C33 C36 1.530(3) . ?
C33 C31 1.394(3) . ?
C33 C34 1.393(3) . ?
C11 C12 1.386(3) . ?
C29 C30 1.394(3) . ?
C29 C31 1.398(3) . ?
C32 C30 1.383(3) . ?
C32 C34 1.387(3) . ?
C32 N5 1.478(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(3) . ?
C30 H30 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C7 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(3) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C7 H7 0.9500 . ?
C16 C19 1.533(3) . ?
C16 C20 1.537(3) . ?
C16 C21 1.537(3) . ?
C17 C23 1.522(3) . ?
C17 C22 1.519(3) . ?
C17 C24 1.527(3) . ?
C13 C18 1.529(2) . ?
C18 C26 1.538(3) . ?
C18 C25 1.539(3) . ?
C18 C27 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C37 H37 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N5 O4 1.229(2) . ?
N5 O3 1.227(2) . ?

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 Cu01 O5 102.24(5) . 4_576 ?
O1 Cu01 N4 95.62(6) . . ?
O1 Cu01 N1 102.39(6) . . ?
O1 Cu01 N2 159.13(6) . . ?
N4 Cu01 O5 88.60(6) . 4_576 ?
N1 Cu01 O5 98.51(6) . 4_576 ?
N1 Cu01 N4 158.68(6) . . ?
N2 Cu01 O5 97.93(6) . 4_576 ?
N2 Cu01 N4 79.47(6) . . ?
N2 Cu01 N1 79.64(6) . . ?
C28 O1 Cu01 114.80(11) . . ?
C36 O5 Cu01 130.75(12) . 4_575 ?
H7A O7 H7B 104.5 . . ?
C11 N4 Cu01 114.45(12) . . ?
C15 N4 Cu01 127.23(13) . . ?
C15 N4 C11 118.19(16) . . ?
C5 N1 Cu01 114.63(12) . . ?
C7 N1 Cu01 126.67(13) . . ?
C7 N1 C5 118.23(16) . . ?
C10 N2 Cu01 119.08(13) . . ?
C6 N2 Cu01 119.39(12) . . ?
C6 N2 C10 121.51(16) . . ?
C37 N3 C39 121.59(18) . . ?
C37 N3 C38 120.61(19) . . ?
C38 N3 C39 117.73(18) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.91(17) . . ?
N2 C10 C9 120.67(17) . . ?
N2 C10 C11 112.66(16) . . ?
C9 C10 C11 126.66(16) . . ?
C9 C8 C17 119.62(16) . . ?
C1 C8 C9 118.30(17) . . ?
C1 C8 C17 122.02(16) . . ?
C10 C9 C8 119.28(17) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C6 C1 120.81(16) . . ?
N2 C6 C5 112.48(16) . . ?
C1 C6 C5 126.61(17) . . ?
C8 C1 H1 120.3 . . ?
C6 C1 C8 119.34(17) . . ?
C6 C1 H1 120.3 . . ?
O1 C28 C29 113.31(16) . . ?
O6 C28 O1 125.53(17) . . ?
O6 C28 C29 121.16(16) . . ?
C4 C3 C16 123.24(17) . . ?
C2 C3 C4 116.98(17) . . ?
C2 C3 C16 119.74(17) . . ?
C31 C33 C36 121.09(17) . . ?
C34 C33 C36 119.19(17) . . ?
C34 C33 C31 119.71(17) . . ?
N1 C5 C4 122.09(16) . . ?
N1 C5 C6 113.80(16) . . ?
C4 C5 C6 123.98(16) . . ?
O5 C36 C33 114.90(16) . . ?
O2 C36 O5 127.83(18) . . ?
O2 C36 C33 117.27(17) . . ?
N4 C11 C10 113.73(16) . . ?
N4 C11 C12 122.18(17) . . ?
C12 C11 C10 124.04(17) . . ?
C30 C29 C28 119.91(16) . . ?
C30 C29 C31 119.48(17) . . ?
C31 C29 C28 120.59(17) . . ?
C30 C32 C34 122.74(17) . . ?
C30 C32 N5 118.05(16) . . ?
C34 C32 N5 119.21(16) . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C14 122.83(18) . . ?
C14 C15 H15 118.6 . . ?
C29 C30 H30 120.7 . . ?
C32 C30 C29 118.60(17) . . ?
C32 C30 H30 120.7 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.08(17) . . ?
C13 C14 H14 120.0 . . ?
C3 C2 H2 120.0 . . ?
C7 C2 C3 120.01(17) . . ?
C7 C2 H2 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.86(17) . . ?
C13 C12 H12 120.1 . . ?
C33 C31 C29 120.87(17) . . ?
C33 C31 H31 119.6 . . ?
C29 C31 H31 119.6 . . ?
C33 C34 H34 120.8 . . ?
C32 C34 C33 118.44(17) . . ?
C32 C34 H34 120.8 . . ?
N1 C7 C2 122.75(17) . . ?
N1 C7 H7 118.6 . . ?
C2 C7 H7 118.6 . . ?
C3 C16 C19 109.67(15) . . ?
C3 C16 C20 108.10(16) . . ?
C3 C16 C21 112.09(16) . . ?
C19 C16 C20 108.79(16) . . ?
C19 C16 C21 109.43(16) . . ?
C21 C16 C20 108.70(17) . . ?
C23 C17 C8 112.27(16) . . ?
C23 C17 C24 107.5(2) . . ?
C22 C17 C8 107.61(17) . . ?
C22 C17 C23 109.6(2) . . ?
C22 C17 C24 109.5(2) . . ?
C24 C17 C8 110.45(16) . . ?
C14 C13 C12 116.86(17) . . ?
C14 C13 C18 123.37(17) . . ?
C12 C13 C18 119.76(17) . . ?
C13 C18 C26 108.89(15) . . ?
C13 C18 C25 108.82(15) . . ?
C13 C18 C27 111.87(16) . . ?
C26 C18 C25 109.29(16) . . ?
C27 C18 C26 108.93(17) . . ?
C27 C18 C25 109.03(16) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C37 N3 125.3(2) . . ?
O8 C37 H37 117.3 . . ?
N3 C37 H37 117.3 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 N5 C32 118.13(15) . . ?
O3 N5 C32 117.91(15) . . ?
O3 N5 O4 123.95(16) . . ?

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
Cu01 O1 C28 O6 -10.8(2) . . . . ?
Cu01 O1 C28 C29 168.83(11) . . . . ?
Cu01 O5 C36 O2 -10.6(3) 4_575 . . . ?
Cu01 O5 C36 C33 169.00(11) 4_575 . . . ?
Cu01 N4 C11 C10 -6.33(19) . . . . ?
Cu01 N4 C11 C12 176.05(14) . . . . ?
Cu01 N4 C15 C14 -175.86(14) . . . . ?
Cu01 N1 C5 C4 -173.73(14) . . . . ?
Cu01 N1 C5 C6 2.25(19) . . . . ?
Cu01 N1 C7 C2 171.42(14) . . . . ?
Cu01 N2 C10 C9 -175.92(13) . . . . ?
Cu01 N2 C10 C11 5.0(2) . . . . ?
Cu01 N2 C6 C1 178.49(13) . . . . ?
Cu01 N2 C6 C5 1.8(2) . . . . ?
O1 C28 C29 C30 -17.1(2) . . . . ?
O1 C28 C29 C31 164.26(16) . . . . ?
O6 C28 C29 C30 162.58(17) . . . . ?
O6 C28 C29 C31 -16.1(3) . . . . ?
N4 C11 C12 C13 0.3(3) . . . . ?
N4 C15 C14 C13 0.4(3) . . . . ?
N2 C10 C9 C8 -2.2(3) . . . . ?
N2 C10 C11 N4 1.2(2) . . . . ?
N2 C10 C11 C12 178.77(17) . . . . ?
N2 C6 C1 C8 -2.9(3) . . . . ?
N2 C6 C5 N1 -2.6(2) . . . . ?
N2 C6 C5 C4 173.30(17) . . . . ?
C4 C3 C2 C7 0.4(3) . . . . ?
C4 C3 C16 C19 132.26(19) . . . . ?
C4 C3 C16 C20 -109.3(2) . . . . ?
C4 C3 C16 C21 10.5(3) . . . . ?
C10 N2 C6 C1 0.3(3) . . . . ?
C10 N2 C6 C5 -176.43(15) . . . . ?
C10 C11 C12 C13 -177.06(16) . . . . ?
C9 C10 C11 N4 -177.86(17) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C8 C1 C6 2.9(3) . . . . ?
C9 C8 C17 C23 164.96(19) . . . . ?
C9 C8 C17 C22 -74.4(2) . . . . ?
C9 C8 C17 C24 45.1(3) . . . . ?
C6 N2 C10 C9 2.3(3) . . . . ?
C6 N2 C10 C11 -176.82(15) . . . . ?
C1 C8 C9 C10 -0.4(3) . . . . ?
C1 C8 C17 C23 -18.1(3) . . . . ?
C1 C8 C17 C22 102.6(2) . . . . ?
C1 C8 C17 C24 -138.0(2) . . . . ?
C1 C6 C5 N1 -179.07(17) . . . . ?
C1 C6 C5 C4 -3.2(3) . . . . ?
C28 C29 C30 C32 179.49(16) . . . . ?
C28 C29 C31 C33 -178.18(16) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C3 C4 C5 C6 -173.53(16) . . . . ?
C3 C2 C7 N1 0.6(3) . . . . ?
C5 N1 C7 C2 -0.2(3) . . . . ?
C5 C4 C3 C2 -1.6(3) . . . . ?
C5 C4 C3 C16 176.27(17) . . . . ?
C5 C6 C1 C8 173.32(16) . . . . ?
C36 C33 C31 C29 -179.56(16) . . . . ?
C36 C33 C34 C32 175.99(16) . . . . ?
C11 N4 C15 C14 -0.3(3) . . . . ?
C11 C10 C9 C8 176.79(17) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C12 C13 C18 179.35(16) . . . . ?
C15 N4 C11 C10 177.59(16) . . . . ?
C15 N4 C11 C12 0.0(3) . . . . ?
C15 C14 C13 C12 -0.1(3) . . . . ?
C15 C14 C13 C18 -179.68(17) . . . . ?
C30 C29 C31 C33 3.1(3) . . . . ?
C30 C32 C34 C33 4.2(3) . . . . ?
C30 C32 N5 O4 175.30(16) . . . . ?
C30 C32 N5 O3 -4.6(2) . . . . ?
C14 C13 C18 C26 -125.6(2) . . . . ?
C14 C13 C18 C25 115.4(2) . . . . ?
C14 C13 C18 C27 -5.2(3) . . . . ?
C2 C3 C16 C19 -49.9(2) . . . . ?
C2 C3 C16 C20 68.6(2) . . . . ?
C2 C3 C16 C21 -171.67(17) . . . . ?
C12 C13 C18 C26 54.8(2) . . . . ?
C12 C13 C18 C25 -64.2(2) . . . . ?
C12 C13 C18 C27 175.29(18) . . . . ?
C31 C33 C36 O5 6.8(3) . . . . ?
C31 C33 C36 O2 -173.56(17) . . . . ?
C31 C33 C34 C32 -2.8(3) . . . . ?
C31 C29 C30 C32 -1.8(3) . . . . ?
C34 C33 C36 O5 -172.02(17) . . . . ?
C34 C33 C36 O2 7.6(3) . . . . ?
C34 C33 C31 C29 -0.8(3) . . . . ?
C34 C32 C30 C29 -1.9(3) . . . . ?
C34 C32 N5 O4 -5.5(2) . . . . ?
C34 C32 N5 O3 174.66(16) . . . . ?
C7 N1 C5 C4 -1.1(3) . . . . ?
C7 N1 C5 C6 174.91(16) . . . . ?
C16 C3 C2 C7 -177.60(17) . . . . ?
C17 C8 C9 C10 176.69(16) . . . . ?
C17 C8 C1 C6 -174.15(16) . . . . ?
C39 N3 C37 O8 179.1(2) . . . . ?
C38 N3 C37 O8 2.3(3) . . . . ?
N5 C32 C30 C29 177.32(16) . . . . ?
N5 C32 C34 C33 -174.98(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
