# Supplementary Information (SI) for RSC Advances.
# 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_cu_pa_so_bkt18_0m
_database_code_depnum_ccdc_archive 'CCDC 2209311'
loop_
_audit_author_name
_audit_author_address
'Peter Ajibade'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C72 H78 Cu2 N6 O12, 4(C3 H7 N O)'
_chemical_formula_sum            'C84 H106 Cu2 N10 O16'
_chemical_formula_weight         1638.927
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu -1.95604 0.59061 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03233 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.6758(4)
_cell_length_b                   13.0824(4)
_cell_length_c                   13.8908(4)
_cell_angle_alpha                69.964(1)
_cell_angle_beta                 71.587(1)
_cell_angle_gamma                73.668(2)
_cell_volume                     2014.27(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    103.33
_cell_measurement_theta_max      71.57
_cell_measurement_theta_min      3.49
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8589.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             864.853
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.9650
_diffrn_reflns_Laue_measured_fraction_max 0.9510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46819
_diffrn_reflns_point_group_measured_fraction_full 0.9650
_diffrn_reflns_point_group_measured_fraction_max 0.9510
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         71.56
_diffrn_reflns_theta_min         3.49
_diffrn_ambient_temperature      103.33
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9650
_diffrn_measured_fraction_theta_max 0.9510
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6930
_reflns_number_total             7471
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.2895
_refine_diff_density_min         -0.5358
_refine_diff_density_rms         0.0935
_refine_ls_d_res_high            0.8126
_refine_ls_d_res_low             12.6573
_refine_ls_goodness_of_fit_ref   1.0592
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.0592
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+2.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1620
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C31(H31), C32(H32), C36(H36), C39(H39), C42(H42)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,
 H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c),
 C30(H30a,H30b,H30c), C33(H33a,H33b,H33c)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Cu1 Cu 0.77627(3) 0.58422(3) 0.47973(3) 0.02017(14) Uani 1.000000 .
O1 O 0.73441(16) 0.51901(14) 0.39685(13) 0.0253(4) Uani 1.000000 .
O2 O 0.85621(16) 0.57901(17) 0.24280(15) 0.0319(4) Uani 1.000000 .
O3 O 0.38662(15) 0.42971(14) 0.40687(13) 0.0237(4) Uani 1.000000 .
O4 O 0.33726(16) 0.45934(18) 0.25795(14) 0.0311(4) Uani 1.000000 .
O5 O 0.65666(17) 0.45320(18) -0.06218(15) 0.0339(4) Uani 1.000000 .
H5 H 0.665(3) 0.484(3) -0.1273(6) 0.0509(7) Uiso 1.000000 GR
O6 O 0.80738(17) 0.5223(2) -0.08073(15) 0.0384(5) Uani 1.000000 .
O7 O 0.7432(2) 0.08807(19) 0.56320(19) 0.0469(6) Uani 1.000000 .
O8 O 0.5517(3) 0.9893(2) 0.8781(2) 0.0603(7) Uani 1.000000 .
N1 N 0.86639(17) 0.44546(17) 0.56570(16) 0.0209(4) Uani 1.000000 .
N2 N 0.83860(17) 0.65243(17) 0.54762(16) 0.0203(4) Uani 1.000000 .
N3 N 0.72466(18) 0.74833(17) 0.40910(16) 0.0231(4) Uani 1.000000 .
N30 N 0.6317(3) 0.8375(2) 0.9916(3) 0.0515(7) Uani 1.000000 .
N33 N 0.6349(2) 0.2205(2) 0.6428(2) 0.0366(6) Uani 1.000000 .
C1 C 0.8687(2) 0.3391(2) 0.5761(2) 0.0243(5) Uani 1.000000 .
H1 H 0.8493(2) 0.3220(2) 0.5235(2) 0.0291(6) Uiso 1.000000 R
C2 C 0.8983(2) 0.2534(2) 0.6605(2) 0.0258(5) Uani 1.000000 .
H2 H 0.9002(2) 0.1790(2) 0.6643(2) 0.0309(6) Uiso 1.000000 R
C3 C 0.9257(2) 0.2760(2) 0.7403(2) 0.0235(5) Uani 1.000000 .
C4 C 0.9290(2) 0.3855(2) 0.72614(19) 0.0218(5) Uani 1.000000 .
H4 H 0.9512(2) 0.4045(2) 0.77607(19) 0.0261(6) Uiso 1.000000 R
C5 C 0.8996(2) 0.4674(2) 0.63843(18) 0.0199(5) Uani 1.000000 .
C6 C 0.8935(2) 0.5867(2) 0.62140(18) 0.0205(5) Uani 1.000000 .
C7 C 0.9369(2) 0.6318(2) 0.67463(19) 0.0221(5) Uani 1.000000 .
H7 H 0.9775(2) 0.5848(2) 0.72582(19) 0.0265(6) Uiso 1.000000 R
C8 C 0.9200(2) 0.7469(2) 0.6519(2) 0.0243(5) Uani 1.000000 .
C9 C 0.8579(2) 0.8130(2) 0.5770(2) 0.0248(5) Uani 1.000000 .
H9 H 0.8430(2) 0.8916(2) 0.5616(2) 0.0298(6) Uiso 1.000000 R
C10 C 0.8187(2) 0.76267(19) 0.52582(19) 0.0221(5) Uani 1.000000 .
C11 C 0.7500(2) 0.8191(2) 0.44606(19) 0.0228(5) Uani 1.000000 .
C12 C 0.7121(2) 0.9331(2) 0.4138(2) 0.0286(6) Uani 1.000000 .
H12 H 0.7316(2) 0.9804(2) 0.4414(2) 0.0344(7) Uiso 1.000000 R
C13 C 0.6453(3) 0.9780(2) 0.3406(2) 0.0305(6) Uani 1.000000 .
C14 C 0.6191(2) 0.9034(2) 0.3040(2) 0.0295(6) Uani 1.000000 .
H14 H 0.5733(2) 0.9300(2) 0.2547(2) 0.0354(7) Uiso 1.000000 R
C15 C 0.6596(2) 0.7913(2) 0.3395(2) 0.0266(5) Uani 1.000000 .
H15 H 0.6407(2) 0.7421(2) 0.3135(2) 0.0320(6) Uiso 1.000000 R
C16 C 0.9474(2) 0.1839(2) 0.8401(2) 0.0267(5) Uani 1.000000 .
C17 C 0.9641(3) 0.2290(3) 0.9217(2) 0.0447(8) Uani 1.000000 .
H17a H 1.0308(14) 0.264(2) 0.8913(8) 0.0670(12) Uiso 1.000000 GR
H17b H 0.8969(10) 0.2840(17) 0.9412(16) 0.0670(12) Uiso 1.000000 GR
H17c H 0.975(2) 0.1678(4) 0.9847(9) 0.0670(12) Uiso 1.000000 GR
C18 C 1.0536(3) 0.1000(3) 0.8090(3) 0.0454(8) Uani 1.000000 .
H18a H 1.0459(10) 0.0742(17) 0.7536(15) 0.0681(12) Uiso 1.000000 GR
H18b H 1.1199(4) 0.1352(7) 0.783(2) 0.0681(12) Uiso 1.000000 GR
H18c H 1.0632(13) 0.0367(11) 0.8709(6) 0.0681(12) Uiso 1.000000 GR
C19 C 0.8453(3) 0.1262(3) 0.8908(3) 0.0484(8) Uani 1.000000 .
H19a H 0.7766(5) 0.1807(5) 0.908(2) 0.0726(13) Uiso 1.000000 GR
H19b H 0.8368(15) 0.092(2) 0.8414(9) 0.0726(13) Uiso 1.000000 GR
H19c H 0.8573(11) 0.0685(16) 0.9557(12) 0.0726(13) Uiso 1.000000 GR
C20 C 0.7086(4) 0.7932(4) 1.0594(3) 0.0553(9) Uani 1.000000 .
H20a H 0.7700(15) 0.7369(19) 1.0333(14) 0.0830(14) Uiso 1.000000 GR
H20b H 0.741(2) 0.8530(6) 1.060(2) 0.0830(14) Uiso 1.000000 GR
H20c H 0.6679(7) 0.759(2) 1.1313(6) 0.0830(14) Uiso 1.000000 GR
C21 C 0.9626(3) 0.8005(2) 0.7111(2) 0.0318(6) Uani 1.000000 .
C22 C 0.8582(4) 0.8333(3) 0.7961(3) 0.0579(10) Uani 1.000000 .
H22a H 0.8795(8) 0.870(2) 0.8360(17) 0.0868(15) Uiso 1.000000 GR
H22b H 0.7987(11) 0.884(2) 0.7622(3) 0.0868(15) Uiso 1.000000 GR
H22c H 0.8301(17) 0.7666(4) 0.8444(15) 0.0868(15) Uiso 1.000000 GR
C23 C 0.5761(4) 0.7621(3) 0.9778(4) 0.0675(12) Uani 1.000000 .
H23a H 0.5109(19) 0.8047(4) 0.948(3) 0.1012(18) Uiso 1.000000 GR
H23b H 0.6297(10) 0.721(2) 0.929(2) 0.1012(18) Uiso 1.000000 GR
H23c H 0.550(3) 0.710(2) 1.0463(6) 0.1012(18) Uiso 1.000000 GR
C24 C 1.0057(3) 0.9059(3) 0.6368(3) 0.0492(9) Uani 1.000000 .
H24a H 0.9437(7) 0.9596(10) 0.6086(18) 0.0738(13) Uiso 1.000000 GR
H24b H 1.033(2) 0.9383(14) 0.6759(6) 0.0738(13) Uiso 1.000000 GR
H24c H 1.0676(16) 0.8871(5) 0.5784(13) 0.0738(13) Uiso 1.000000 GR
C25 C 1.0524(4) 0.7220(3) 0.7635(4) 0.0703(14) Uani 1.000000 .
H25a H 1.1139(15) 0.692(2) 0.7112(7) 0.105(2) Uiso 1.000000 GR
H25b H 1.082(2) 0.7617(8) 0.794(3) 0.105(2) Uiso 1.000000 GR
H25c H 1.0199(8) 0.6615(17) 0.819(2) 0.105(2) Uiso 1.000000 GR
C26 C 0.6195(7) 1.1650(3) 0.3659(6) 0.118(3) Uani 1.000000 .
H26a H 0.591(5) 1.129(3) 0.4409(6) 0.178(4) Uiso 1.000000 GR
H26b H 0.7003(9) 1.165(4) 0.352(4) 0.178(4) Uiso 1.000000 GR
H26c H 0.578(5) 1.2416(15) 0.348(4) 0.178(4) Uiso 1.000000 GR
C27 C 0.6037(3) 1.1027(2) 0.2996(3) 0.0422(8) Uani 1.000000 .
C28 C 0.4750(4) 1.1257(3) 0.3071(3) 0.0617(11) Uani 1.000000 .
H28a H 0.4619(4) 1.092(2) 0.260(2) 0.0926(16) Uiso 1.000000 GR
H28b H 0.4351(5) 1.094(2) 0.3799(7) 0.0926(16) Uiso 1.000000 GR
H28c H 0.4466(7) 1.2060(3) 0.287(3) 0.0926(16) Uiso 1.000000 GR
C29 C 0.6643(4) 1.1398(3) 0.1853(3) 0.0619(11) Uani 1.000000 .
H29a H 0.7462(4) 1.123(3) 0.1787(4) 0.0928(17) Uiso 1.000000 GR
H29b H 0.647(2) 1.101(2) 0.1449(6) 0.0928(17) Uiso 1.000000 GR
H29c H 0.640(2) 1.2200(5) 0.1577(8) 0.0928(17) Uiso 1.000000 GR
C30 C 0.5882(3) 0.2512(3) 0.7418(3) 0.0430(7) Uani 1.000000 .
H30a H 0.592(2) 0.1843(3) 0.8014(3) 0.0645(11) Uiso 1.000000 GR
H30b H 0.6321(14) 0.3008(18) 0.7442(9) 0.0645(11) Uiso 1.000000 GR
H30c H 0.5090(7) 0.2892(19) 0.7462(10) 0.0645(11) Uiso 1.000000 GR
C31 C 0.6130(3) 0.9450(3) 0.9396(3) 0.0500(8) Uani 1.000000 .
H31 H 0.6506(3) 0.9913(3) 0.9514(3) 0.0600(10) Uiso 1.000000 R
C32 C 0.6973(3) 0.1196(2) 0.6394(3) 0.0396(7) Uani 1.000000 .
H32 H 0.7056(3) 0.0678(2) 0.7052(3) 0.0476(8) Uiso 1.000000 R
C33 C 0.6150(3) 0.3073(2) 0.5457(2) 0.0374(7) Uani 1.000000 .
H33a H 0.6628(15) 0.2827(9) 0.4838(2) 0.0561(10) Uiso 1.000000 GR
H33b H 0.5351(5) 0.3211(15) 0.5450(10) 0.0561(10) Uiso 1.000000 GR
H33c H 0.634(2) 0.3758(7) 0.5437(10) 0.0561(10) Uiso 1.000000 GR
C34 C 0.7734(2) 0.5369(2) 0.29650(19) 0.0229(5) Uani 1.000000 .
C35 C 0.7043(2) 0.5056(2) 0.24373(19) 0.0227(5) Uani 1.000000 .
C36 C 0.5957(2) 0.48575(19) 0.29771(19) 0.0221(5) Uani 1.000000 .
H36 H 0.5676(2) 0.48675(19) 0.36946(19) 0.0265(6) Uiso 1.000000 R
C37 C 0.5274(2) 0.46439(19) 0.24816(19) 0.0219(5) Uani 1.000000 .
C38 C 0.4078(2) 0.44972(19) 0.30865(19) 0.0220(5) Uani 1.000000 .
C39 C 0.5701(2) 0.4605(2) 0.14368(19) 0.0231(5) Uani 1.000000 .
H39 H 0.5247(2) 0.4450(2) 0.10944(19) 0.0277(6) Uiso 1.000000 R
C40 C 0.6795(2) 0.4792(2) 0.08887(19) 0.0244(5) Uani 1.000000 .
C41 C 0.7230(2) 0.4861(2) -0.0266(2) 0.0276(5) Uani 1.000000 .
C42 C 0.7463(2) 0.5021(2) 0.13865(19) 0.0246(5) Uani 1.000000 .
H42 H 0.8203(2) 0.5154(2) 0.10127(19) 0.0295(6) Uiso 1.000000 R


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 1.9100(17) . ?
Cu1 O3 2.1766(17) 2_666 ?
Cu1 N1 2.058(2) . ?
Cu1 N2 1.938(2) . ?
Cu1 N3 2.043(2) . ?
O1 C34 1.284(3) . ?
O2 C34 1.229(3) . ?
O3 C38 1.251(3) . ?
O4 C38 1.259(3) . ?
O5 H5 0.8400 . ?
O5 C41 1.322(3) . ?
O6 C41 1.211(3) . ?
O7 C32 1.185(4) . ?
O8 C31 1.223(4) . ?
N1 C1 1.341(3) . ?
N1 C5 1.348(3) . ?
N2 C6 1.336(3) . ?
N2 C10 1.334(3) . ?
N3 C11 1.349(3) . ?
N3 C15 1.342(3) . ?
N30 C20 1.436(5) . ?
N30 C23 1.453(5) . ?
N30 C31 1.334(5) . ?
N33 C30 1.461(4) . ?
N33 C32 1.343(4) . ?
N33 C33 1.475(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C4 1.388(3) . ?
C3 C16 1.536(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C6 1.480(3) . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(3) . ?
C8 C9 1.403(4) . ?
C8 C21 1.533(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 C11 1.490(3) . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C13 C14 1.395(4) . ?
C13 C27 1.528(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.535(4) . ?
C16 C18 1.527(4) . ?
C16 C19 1.533(4) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
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 C22 1.539(5) . ?
C21 C24 1.536(4) . ?
C21 C25 1.495(4) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C26 C27 1.509(5) . ?
C27 C28 1.550(6) . ?
C27 C29 1.502(5) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 C35 1.511(3) . ?
C35 C36 1.394(4) . ?
C35 C42 1.399(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(3) . ?
C37 C38 1.513(3) . ?
C37 C39 1.393(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(4) . ?
C40 C41 1.501(4) . ?
C40 C42 1.393(3) . ?
C42 H42 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
O3 Cu1 O1 89.20(7) 2_666 . ?
N1 Cu1 O1 100.02(8) . . ?
N1 Cu1 O3 95.33(7) . 2_666 ?
N2 Cu1 O1 171.70(8) . . ?
N2 Cu1 O3 99.09(7) . 2_666 ?
N2 Cu1 N1 79.76(8) . . ?
N3 Cu1 O1 99.98(8) . . ?
N3 Cu1 O3 93.41(8) . 2_666 ?
N3 Cu1 N1 158.25(8) . . ?
N3 Cu1 N2 79.21(8) . . ?
C34 O1 Cu1 123.63(15) . . ?
C38 O3 Cu1 127.76(16) . 2_666 ?
C41 O5 H5 109.5 . . ?
C1 N1 Cu1 127.32(17) . . ?
C5 N1 Cu1 112.39(16) . . ?
C5 N1 C1 117.8(2) . . ?
C6 N2 Cu1 118.43(16) . . ?
C10 N2 Cu1 119.75(17) . . ?
C10 N2 C6 121.6(2) . . ?
C11 N3 Cu1 114.85(16) . . ?
C15 N3 Cu1 126.96(17) . . ?
C15 N3 C11 117.8(2) . . ?
C23 N30 C20 118.6(3) . . ?
C31 N30 C20 121.4(3) . . ?
C31 N30 C23 119.9(3) . . ?
C32 N33 C30 121.7(3) . . ?
C33 N33 C30 116.9(2) . . ?
C33 N33 C32 121.3(3) . . ?
H1 C1 N1 118.73(14) . . ?
C2 C1 N1 122.5(2) . . ?
C2 C1 H1 118.73(14) . . ?
H2 C2 C1 119.93(14) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.93(14) . . ?
C4 C3 C2 116.9(2) . . ?
C16 C3 C2 121.1(2) . . ?
C16 C3 C4 122.0(2) . . ?
H4 C4 C3 120.14(14) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.14(13) . . ?
C4 C5 N1 122.7(2) . . ?
C6 C5 N1 114.1(2) . . ?
C6 C5 C4 123.0(2) . . ?
C5 C6 N2 113.0(2) . . ?
C7 C6 N2 120.6(2) . . ?
C7 C6 C5 126.3(2) . . ?
H7 C7 C6 120.42(14) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.42(14) . . ?
C9 C8 C7 118.5(2) . . ?
C21 C8 C7 121.1(2) . . ?
C21 C8 C9 120.3(2) . . ?
H9 C9 C8 120.37(14) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.37(14) . . ?
C9 C10 N2 120.7(2) . . ?
C11 C10 N2 112.5(2) . . ?
C11 C10 C9 126.7(2) . . ?
C10 C11 N3 113.5(2) . . ?
C12 C11 N3 122.3(2) . . ?
C12 C11 C10 124.2(2) . . ?
H12 C12 C11 120.03(15) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.03(15) . . ?
C14 C13 C12 116.9(2) . . ?
C27 C13 C12 122.5(2) . . ?
C27 C13 C14 120.6(2) . . ?
H14 C14 C13 119.97(16) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.97(15) . . ?
C14 C15 N3 123.0(2) . . ?
H15 C15 N3 118.52(14) . . ?
H15 C15 C14 118.52(15) . . ?
C17 C16 C3 112.3(2) . . ?
C18 C16 C3 109.0(2) . . ?
C18 C16 C17 108.8(3) . . ?
C19 C16 C3 108.7(2) . . ?
C19 C16 C17 108.5(3) . . ?
C19 C16 C18 109.5(3) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 N30 109.5 . . ?
H20b C20 N30 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N30 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C22 C21 C8 105.4(2) . . ?
C24 C21 C8 110.8(2) . . ?
C24 C21 C22 108.7(3) . . ?
C25 C21 C8 112.3(2) . . ?
C25 C21 C22 109.2(3) . . ?
C25 C21 C24 110.4(3) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 N30 109.5 . . ?
H23b C23 N30 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 N30 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C21 109.5 . . ?
H25b C25 C21 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C21 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C27 C26 H26a 109.5 . . ?
C27 C26 H26b 109.5 . . ?
C27 C26 H26c 109.5 . . ?
C26 C27 C13 111.3(3) . . ?
C28 C27 C13 109.1(3) . . ?
C28 C27 C26 107.0(4) . . ?
C29 C27 C13 108.2(3) . . ?
C29 C27 C26 112.8(4) . . ?
C29 C27 C28 108.3(3) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 N33 109.5 . . ?
H30b C30 N33 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 N33 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
N30 C31 O8 125.9(4) . . ?
H31 C31 O8 117.1(2) . . ?
H31 C31 N30 117.1(2) . . ?
N33 C32 O7 127.1(3) . . ?
H32 C32 O7 116.45(19) . . ?
H32 C32 N33 116.45(19) . . ?
H33a C33 N33 109.5 . . ?
H33b C33 N33 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 N33 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
O2 C34 O1 126.2(2) . . ?
C35 C34 O1 113.9(2) . . ?
C35 C34 O2 119.8(2) . . ?
C36 C35 C34 120.1(2) . . ?
C42 C35 C34 120.4(2) . . ?
C42 C35 C36 119.4(2) . . ?
H36 C36 C35 119.44(14) . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.44(14) . . ?
C38 C37 C36 118.8(2) . . ?
C39 C37 C36 119.1(2) . . ?
C39 C37 C38 122.0(2) . . ?
O4 C38 O3 124.9(2) . . ?
C37 C38 O3 116.4(2) . . ?
C37 C38 O4 118.8(2) . . ?
H39 C39 C37 119.81(14) . . ?
C40 C39 C37 120.4(2) . . ?
C40 C39 H39 119.81(14) . . ?
C41 C40 C39 121.2(2) . . ?
C42 C40 C39 120.0(2) . . ?
C42 C40 C41 118.5(2) . . ?
O6 C41 O5 124.6(2) . . ?
C40 C41 O5 112.6(2) . . ?
C40 C41 O6 122.7(2) . . ?
C40 C42 C35 120.0(2) . . ?
H42 C42 C35 120.01(14) . . ?
H42 C42 C40 120.01(15) . . ?

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
Cu1 O1 C34 O2 14.8(2) . . . . ?
Cu1 O1 C34 C35 -162.71(18) . . . . ?
Cu1 O3 C38 O4 -4.3(2) 2_666 . . . ?
Cu1 O3 C38 C37 174.93(18) 2_666 . . . ?
Cu1 N1 C1 C2 -157.3(2) . . . . ?
Cu1 N1 C5 C4 159.23(16) . . . . ?
Cu1 N1 C5 C6 -16.20(17) . . . . ?
Cu1 N2 C6 C5 1.08(18) . . . . ?
Cu1 N2 C6 C7 -178.11(17) . . . . ?
Cu1 N2 C10 C9 176.97(18) . . . . ?
Cu1 N2 C10 C11 -1.44(18) . . . . ?
Cu1 N3 C11 C10 4.44(18) . . . . ?
Cu1 N3 C11 C12 -173.96(18) . . . . ?
Cu1 N3 C15 C14 173.0(2) . . . . ?
O1 C34 C35 C36 14.5(3) . . . . ?
O1 C34 C35 C42 -168.9(2) . . . . ?
O2 C34 C35 C36 -163.1(2) . . . . ?
O2 C34 C35 C42 13.5(3) . . . . ?
O3 C38 C37 C36 -17.6(3) . . . . ?
O3 C38 C37 C39 164.3(2) . . . . ?
O4 C38 C37 C36 161.7(2) . . . . ?
O4 C38 C37 C39 -16.4(3) . . . . ?
O5 C41 C40 C39 -11.5(3) . . . . ?
O5 C41 C40 C42 174.4(2) . . . . ?
O6 C41 C40 C39 165.8(3) . . . . ?
O6 C41 C40 C42 -8.3(3) . . . . ?
O7 C32 N33 C30 -176.3(3) . . . . ?
O7 C32 N33 C33 0.8(4) . . . . ?
O8 C31 N30 C20 177.8(4) . . . . ?
O8 C31 N30 C23 -0.5(5) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
N1 C5 C4 C3 0.7(3) . . . . ?
N1 C5 C6 N2 10.5(2) . . . . ?
N1 C5 C6 C7 -170.4(2) . . . . ?
N2 C6 C5 C4 -164.9(2) . . . . ?
N2 C6 C7 C8 1.6(3) . . . . ?
N2 C10 C9 C8 0.6(3) . . . . ?
N2 C10 C11 N3 -2.1(2) . . . . ?
N2 C10 C11 C12 176.3(2) . . . . ?
N3 C11 C10 C9 179.6(2) . . . . ?
N3 C11 C12 C13 0.0(3) . . . . ?
N3 C15 C14 C13 -0.0(3) . . . . ?
C1 N1 C5 C4 -4.1(3) . . . . ?
C1 N1 C5 C6 -179.5(2) . . . . ?
C1 C2 C3 C4 -4.4(3) . . . . ?
C1 C2 C3 C16 173.9(2) . . . . ?
C2 C1 N1 C5 3.2(3) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C2 C3 C16 C17 -174.2(3) . . . . ?
C2 C3 C16 C18 65.1(3) . . . . ?
C2 C3 C16 C19 -54.2(3) . . . . ?
C3 C4 C5 C6 175.7(2) . . . . ?
C4 C3 C16 C17 3.9(3) . . . . ?
C4 C3 C16 C18 -116.7(3) . . . . ?
C4 C3 C16 C19 124.0(3) . . . . ?
C4 C5 C6 C7 14.2(3) . . . . ?
C5 C4 C3 C16 -174.8(2) . . . . ?
C5 C6 N2 C10 176.0(2) . . . . ?
C5 C6 C7 C8 -177.5(3) . . . . ?
C6 N2 C10 C9 2.1(3) . . . . ?
C6 N2 C10 C11 -176.3(2) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C8 C21 177.8(2) . . . . ?
C7 C6 N2 C10 -3.2(3) . . . . ?
C7 C8 C9 C10 -2.1(3) . . . . ?
C7 C8 C21 C22 -99.4(3) . . . . ?
C7 C8 C21 C24 143.2(3) . . . . ?
C7 C8 C21 C25 19.3(4) . . . . ?
C8 C9 C10 C11 178.7(2) . . . . ?
C9 C8 C21 C22 77.3(3) . . . . ?
C9 C8 C21 C24 -40.0(3) . . . . ?
C9 C8 C21 C25 -163.9(3) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C9 C8 C21 -178.9(2) . . . . ?
C10 C11 N3 C15 177.8(2) . . . . ?
C10 C11 C12 C13 -178.2(3) . . . . ?
C11 N3 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C27 -178.3(3) . . . . ?
C12 C11 N3 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C12 C13 C27 C26 -13.6(5) . . . . ?
C12 C13 C27 C28 -131.5(3) . . . . ?
C12 C13 C27 C29 110.8(3) . . . . ?
C14 C13 C27 C26 167.6(5) . . . . ?
C14 C13 C27 C28 49.8(3) . . . . ?
C14 C13 C27 C29 -67.9(3) . . . . ?
C15 C14 C13 C27 178.3(3) . . . . ?
C34 C35 C36 C37 175.5(2) . . . . ?
C34 C35 C42 C40 -176.4(2) . . . . ?
C35 C36 C37 C38 -176.6(2) . . . . ?
C35 C36 C37 C39 1.5(3) . . . . ?
C35 C42 C40 C39 0.5(3) . . . . ?
C35 C42 C40 C41 174.6(2) . . . . ?
C36 C35 C42 C40 0.2(3) . . . . ?
C36 C37 C39 C40 -0.8(3) . . . . ?
C37 C36 C35 C42 -1.2(3) . . . . ?
C37 C39 C40 C41 -174.1(2) . . . . ?
C37 C39 C40 C42 -0.1(3) . . . . ?
C38 C37 C39 C40 177.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
