# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu3Leu2TPAxsolvent
_database_code_depnum_ccdc_archive 'CCDC 2107167'
loop_
_audit_author_name
_audit_author_address
'Igor Sabljic'
;Department of Molecular Sciences, Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H59 Cu3 N9 O9'
_chemical_formula_weight         940.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3320 1.2369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;


loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.220(5)
_cell_length_b                   13.600(5)
_cell_length_c                   15.660(5)
_cell_angle_alpha                89.893(5)
_cell_angle_beta                 89.231(5)
_cell_angle_gamma                86.097(5)
_cell_volume                     1109.1(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6544
_cell_measurement_theta_min      1.281
_cell_measurement_theta_max      30.091

_exptl_crystal_description       stick
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             491
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.423
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra Sincrotrone Trieste'
_diffrn_measurement_device_type  'Elettra Sincrotrone Trieste'
_diffrn_measurement_method       'phi scans'
_diffrn_detector                 'PILATUS 2M'
_diffrn_reflns_number            6544
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.281
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.477
_diffrn_reflns_point_group_measured_fraction_full 0.491
_reflns_number_total             6544
_reflns_number_gt                3213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       XDS
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'MERCURY 2020.3.0'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1986P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.09(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6544
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.3205
_refine_ls_wR_factor_gt          0.2619
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.218(3) 0.9522(13) 0.0026(11) 0.053(4) Uani 1 1 d . . . . .
C2 C 0.390(3) 0.9461(16) -0.0795(10) 0.059(5) Uani 1 1 d . . . . .
H024 H 0.296344 0.909386 -0.121240 0.071 Uiso 1 1 calc R U . . .
C3 C 0.419(3) 1.0411(14) -0.1171(10) 0.071(4) Uani 1 1 d . . . . .
H3A H 0.500968 1.080534 -0.075114 0.085 Uiso 1 1 calc R U . . .
H3B H 0.248095 1.071741 -0.125430 0.085 Uiso 1 1 calc R U . . .
C4 C 0.571(4) 1.051(2) -0.2035(11) 0.103(8) Uani 1 1 d . . . . .
H4 H 0.719939 1.002812 -0.199394 0.124 Uiso 1 1 calc R U . . .
C5 C 0.411(7) 1.012(3) -0.2694(12) 0.173(18) Uani 1 1 d . . . . .
H5A H 0.357120 0.949156 -0.252156 0.259 Uiso 1 1 calc R U . . .
H5B H 0.263339 1.057061 -0.277630 0.259 Uiso 1 1 calc R U . . .
H5C H 0.507946 1.005577 -0.321901 0.259 Uiso 1 1 calc R U . . .
C6 C 0.677(13) 1.1441(19) -0.214(2) 0.25(3) Uani 1 1 d . . . . .
H6A H 0.776415 1.157856 -0.164903 0.378 Uiso 1 1 calc R U . . .
H6B H 0.784355 1.142874 -0.264160 0.378 Uiso 1 1 calc R U . . .
H6C H 0.539747 1.194358 -0.219889 0.378 Uiso 1 1 calc R U . . .
C7 C 0.228(3) 0.9120(15) 0.2214(8) 0.054(4) Uani 1 1 d . . . . .
C8 C 0.021(3) 0.9453(17) 0.2863(8) 0.063(5) Uani 1 1 d . . . . .
H8 H -0.068751 0.886682 0.301893 0.076 Uiso 1 1 calc R U . . .
C9 C 0.147(3) 0.9803(17) 0.3685(8) 0.078(5) Uani 1 1 d . . . . .
H9A H 0.271555 0.929106 0.387900 0.094 Uiso 1 1 calc R U . . .
H9B H 0.238779 1.038353 0.355549 0.094 Uiso 1 1 calc R U . . .
C10 C -0.045(3) 1.004(2) 0.4387(11) 0.090(7) Uani 1 1 d . . . . .
H10 H -0.170897 1.054424 0.416977 0.108 Uiso 1 1 calc R U . . .
C11 C -0.182(5) 0.925(3) 0.4718(15) 0.136(13) Uani 1 1 d . . . . .
H11A H -0.298802 0.948953 0.516101 0.204 Uiso 1 1 calc R U . . .
H11B H -0.277540 0.897071 0.426734 0.204 Uiso 1 1 calc R U . . .
H11C H -0.063384 0.874940 0.494687 0.204 Uiso 1 1 calc R U . . .
C12 C 0.110(5) 1.054(3) 0.5169(12) 0.139(13) Uani 1 1 d . . . . .
H12A H 0.202696 1.107732 0.494820 0.208 Uiso 1 1 calc R U . . .
H12B H -0.010868 1.079011 0.559781 0.208 Uiso 1 1 calc R U . . .
H12C H 0.228508 1.005684 0.541741 0.208 Uiso 1 1 calc R U . . .
C13 C 0.947(3) 0.6425(15) 0.0744(8) 0.053(4) Uani 1 1 d . . . . .
C14 C 0.791(4) 0.643(2) 0.1505(10) 0.073(6) Uani 1 1 d . . . . .
H14 H 0.722818 0.577486 0.153787 0.088 Uiso 1 1 calc R U . . .
C15 C 0.924(4) 0.657(2) 0.2339(9) 0.100(8) Uani 1 1 d . . . . .
H15A H 0.956997 0.726091 0.240464 0.120 Uiso 1 1 calc R U . . .
H15B H 1.087824 0.618858 0.233745 0.120 Uiso 1 1 calc R U . . .
C16 C 0.747(6) 0.623(3) 0.3133(12) 0.155(18) Uani 1 1 d . . . . .
H16 H 0.593462 0.668114 0.318036 0.186 Uiso 1 1 calc R U . . .
C17 C 0.667(7) 0.520(4) 0.306(2) 0.20(3) Uani 1 1 d . . . . .
H17A H 0.568869 0.513924 0.255613 0.299 Uiso 1 1 calc R U . . .
H17B H 0.816854 0.475099 0.303883 0.299 Uiso 1 1 calc R U . . .
H17C H 0.564291 0.505260 0.355452 0.299 Uiso 1 1 calc R U . . .
C18 C 0.896(7) 0.628(3) 0.3919(16) 0.20(2) Uani 1 1 d . . . . .
H18A H 0.951267 0.693893 0.398265 0.298 Uiso 1 1 calc R U . . .
H18B H 0.791550 0.612522 0.440121 0.298 Uiso 1 1 calc R U . . .
H18C H 1.044113 0.582361 0.388551 0.298 Uiso 1 1 calc R U . . .
C19 C 0.965(3) 0.6890(13) -0.1391(13) 0.059(5) Uani 1 1 d . . . . .
C20 C 1.151(3) 0.6410(14) -0.2052(11) 0.058(4) Uani 1 1 d . . . . .
H20 H 1.052819 0.593724 -0.235848 0.069 Uiso 1 1 calc R U . . .
C21 C 1.241(3) 0.7125(14) -0.2736(9) 0.064(4) Uani 1 1 d . . . . .
H21A H 1.089122 0.747695 -0.296601 0.077 Uiso 1 1 calc R U . . .
H21B H 1.338578 0.760759 -0.245270 0.077 Uiso 1 1 calc R U . . .
C22 C 1.399(4) 0.6721(18) -0.3473(10) 0.091(7) Uani 1 1 d . . . . .
H22 H 1.549767 0.633783 -0.325169 0.109 Uiso 1 1 calc R U . . .
C23 C 1.492(4) 0.757(2) -0.4039(14) 0.119(10) Uani 1 1 d . . . . .
H23A H 1.593274 0.729848 -0.450860 0.179 Uiso 1 1 calc R U . . .
H23B H 1.345878 0.795632 -0.425379 0.179 Uiso 1 1 calc R U . . .
H23C H 1.594070 0.798209 -0.370385 0.179 Uiso 1 1 calc R U . . .
C24 C 1.233(5) 0.602(3) -0.3986(14) 0.118(10) Uani 1 1 d . . . . .
H24A H 1.331571 0.574687 -0.446365 0.178 Uiso 1 1 calc R U . . .
H24B H 1.184861 0.548975 -0.362103 0.178 Uiso 1 1 calc R U . . .
H24C H 1.081789 0.637817 -0.418785 0.178 Uiso 1 1 calc R U . . .
C25 C -0.579(3) 1.1527(16) 0.1314(9) 0.061(5) Uani 1 1 d . . . . .
C26 C -0.741(3) 1.2292(15) 0.0865(9) 0.053(4) Uani 1 1 d . . . . .
C27 C -0.969(3) 1.2750(18) 0.1263(11) 0.079(7) Uani 1 1 d . . . . .
H27 H -1.011123 1.259064 0.182234 0.095 Uiso 1 1 calc R U . . .
C28 C 1.885(3) 0.3385(15) 0.0843(10) 0.065(5) Uani 1 1 d . . . . .
H28 H 1.732108 0.363082 0.110109 0.078 Uiso 1 1 calc R U . . .
C29 C 1.941(3) 0.3707(12) 0.0048(12) 0.052(4) Uani 1 1 d . . . . .
C30 C 2.157(3) 0.3324(11) -0.0377(11) 0.054(4) Uani 1 1 d . . . . .
H30 H 2.201919 0.355808 -0.091320 0.065 Uiso 1 1 calc R U . . .
C31 C -0.684(3) 1.2521(15) 0.0047(13) 0.066(5) Uani 1 1 d . . . . .
H31 H -0.548839 1.218452 -0.024415 0.079 Uiso 1 1 calc R U . . .
C32 C 1.773(4) 0.4497(14) -0.0430(13) 0.060(4) Uani 1 1 d . . . . .
N1 N 0.309(2) 0.9014(10) 0.0686(9) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.139(2) 0.9204(12) 0.1429(6) 0.052(4) Uani 1 1 d . . . . .
N3 N -0.162(3) 1.0113(15) 0.2453(9) 0.073(5) Uani 1 1 d . . . . .
H3C H -0.146147 1.071656 0.265606 0.087 Uiso 1 1 calc R U . . .
H3D H -0.318661 0.994273 0.259446 0.087 Uiso 1 1 calc R U . . .
N4 N 0.613(3) 0.8862(12) -0.0615(8) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.741776 0.924849 -0.053411 0.070 Uiso 1 1 calc R U . . .
H4B H 0.653815 0.848869 -0.106968 0.070 Uiso 1 1 calc R U . . .
N5 N 0.867(3) 0.6984(15) 0.0102(7) 0.067(5) Uani 1 1 d . . . . .
N6 N 1.046(3) 0.6797(10) -0.0577(11) 0.059(4) Uani 1 1 d . . . . .
N7 N 1.381(3) 0.5804(13) -0.1679(9) 0.067(4) Uani 1 1 d . . . . .
H7A H 1.526554 0.608131 -0.179972 0.080 Uiso 1 1 calc R U . . .
H7B H 1.391133 0.519397 -0.188797 0.080 Uiso 1 1 calc R U . . .
N8 N 0.559(2) 0.7160(12) 0.1401(8) 0.056(4) Uani 1 1 d . . . . .
H8A H 0.542104 0.754123 0.186263 0.067 Uiso 1 1 calc R U . . .
H8B H 0.417761 0.683046 0.136299 0.067 Uiso 1 1 calc R U . . .
O1 O 0.014(2) 1.0056(11) 0.0056(6) 0.062(4) Uani 1 1 d . . . . .
O2 O 0.4420(19) 0.8725(11) 0.2446(6) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.759(3) 0.7280(11) -0.1644(8) 0.068(3) Uani 1 1 d . . . . .
O4 O 1.158(2) 0.5863(8) 0.0762(8) 0.053(3) Uani 1 1 d . . . . .
O5 O -0.3975(17) 1.1089(9) 0.0843(7) 0.049(3) Uani 1 1 d . . . . .
O6 O -0.625(3) 1.1301(17) 0.2102(9) 0.105(7) Uani 1 1 d . . . . .
O7 O 1.587(3) 0.4912(11) -0.0013(9) 0.071(4) Uani 1 1 d . . . . .
O8 O 1.831(3) 0.4714(10) -0.1138(9) 0.084(5) Uani 1 1 d . . . . .
Cu1 Cu 0.5874(4) 0.7978(2) 0.04068(15) 0.0528(4) Uani 1 1 d . . . . .
Cu2 Cu -0.1345(2) 1.01614(13) 0.12225(9) 0.0610(7) Uani 1 1 d . . . . .
Cu3 Cu 1.3139(2) 0.57877(11) -0.03858(10) 0.0508(5) 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
C1 O1 1.25(2) . ?
C1 N1 1.319(19) . ?
C1 C2 1.56(2) . ?
C2 N4 1.41(2) . ?
C2 C3 1.44(3) . ?
C2 H024 0.9800 . ?
C3 C4 1.57(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C6 1.43(4) . ?
C4 C5 1.46(4) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O2 1.263(17) . ?
C7 N2 1.322(14) . ?
C7 C8 1.52(2) . ?
C8 N3 1.42(2) . ?
C8 C9 1.54(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.43(4) . ?
C10 C12 1.65(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.300(19) . ?
C13 N5 1.31(2) . ?
C13 C14 1.43(2) . ?
C14 C15 1.51(3) . ?
C14 N8 1.53(2) . ?
C14 H14 0.9800 . ?
C15 C16 1.63(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.47(4) . ?
C16 C17 1.49(7) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O3 1.235(19) . ?
C19 N6 1.35(2) . ?
C19 C20 1.53(2) . ?
C20 N7 1.530(19) . ?
C20 C21 1.53(2) . ?
C20 H20 0.9800 . ?
C21 C22 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.55(3) . ?
C22 C24 1.56(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O6 1.29(2) . ?
C25 O5 1.30(2) . ?
C25 C26 1.48(2) . ?
C26 C31 1.35(3) . ?
C26 C27 1.44(2) . ?
C27 C28 1.30(2) 1_265 ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 C32 1.54(2) . ?
C30 C31 1.49(2) 1_845 ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O8 1.19(2) . ?
C32 O7 1.26(2) . ?
N1 N2 1.467(18) . ?
N1 Cu1 1.998(12) . ?
N2 Cu2 1.896(14) . ?
N3 Cu2 1.932(14) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N4 Cu1 2.008(14) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 N6 1.42(2) . ?
N5 Cu1 1.977(17) . ?
N6 Cu3 1.917(12) . ?
N7 Cu3 2.050(14) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 Cu1 1.922(13) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
O1 Cu2 1.977(10) . ?
O4 Cu3 1.963(12) . ?
O5 Cu2 1.901(10) . ?
O7 Cu3 1.892(13) . ?

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 C1 N1 123.2(16) . . ?
O1 C1 C2 121.4(13) . . ?
N1 C1 C2 115.3(14) . . ?
N4 C2 C3 118.3(16) . . ?
N4 C2 C1 108.1(12) . . ?
C3 C2 C1 112.3(15) . . ?
N4 C2 H024 105.7 . . ?
C3 C2 H024 105.7 . . ?
C1 C2 H024 105.7 . . ?
C2 C3 C4 120.4(18) . . ?
C2 C3 H3A 107.2 . . ?
C4 C3 H3A 107.2 . . ?
C2 C3 H3B 107.2 . . ?
C4 C3 H3B 107.2 . . ?
H3A C3 H3B 106.9 . . ?
C6 C4 C5 120(3) . . ?
C6 C4 C3 113(2) . . ?
C5 C4 C3 106(2) . . ?
C6 C4 H4 105.3 . . ?
C5 C4 H4 105.3 . . ?
C3 C4 H4 105.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 N2 127.7(14) . . ?
O2 C7 C8 121.3(11) . . ?
N2 C7 C8 110.6(13) . . ?
N3 C8 C7 108.5(11) . . ?
N3 C8 C9 118.2(18) . . ?
C7 C8 C9 109.6(13) . . ?
N3 C8 H8 106.6 . . ?
C7 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
C10 C9 C8 112.5(14) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 117(2) . . ?
C11 C10 C12 109(2) . . ?
C9 C10 C12 107.2(15) . . ?
C11 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 N5 125.9(13) . . ?
O4 C13 C14 115.8(14) . . ?
N5 C13 C14 118.3(15) . . ?
C13 C14 C15 116.9(17) . . ?
C13 C14 N8 109.4(13) . . ?
C15 C14 N8 111.7(17) . . ?
C13 C14 H14 106.0 . . ?
C15 C14 H14 106.0 . . ?
N8 C14 H14 106.0 . . ?
C14 C15 C16 110(2) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C18 C16 C17 107(3) . . ?
C18 C16 C15 108(3) . . ?
C17 C16 C15 114(2) . . ?
C18 C16 H16 109.0 . . ?
C17 C16 H16 109.0 . . ?
C15 C16 H16 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 N6 127.7(17) . . ?
O3 C19 C20 118.0(17) . . ?
N6 C19 C20 114.2(13) . . ?
C19 C20 N7 114.8(14) . . ?
C19 C20 C21 114.0(14) . . ?
N7 C20 C21 110.6(13) . . ?
C19 C20 H20 105.5 . . ?
N7 C20 H20 105.5 . . ?
C21 C20 H20 105.5 . . ?
C22 C21 C20 118.8(16) . . ?
C22 C21 H21A 107.6 . . ?
C20 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
C20 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C23 110.6(19) . . ?
C21 C22 C24 108.0(17) . . ?
C23 C22 C24 112.0(19) . . ?
C21 C22 H22 108.7 . . ?
C23 C22 H22 108.7 . . ?
C24 C22 H22 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 O5 124.1(15) . . ?
O6 C25 C26 121.4(15) . . ?
O5 C25 C26 114.5(13) . . ?
C31 C26 C27 119.1(16) . . ?
C31 C26 C25 119.7(17) . . ?
C27 C26 C25 121.1(14) . . ?
C28 C27 C26 120.2(14) 1_265 . ?
C28 C27 H27 119.9 1_265 . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 123.6(14) 1_845 . ?
C27 C28 H28 118.2 1_845 . ?
C29 C28 H28 118.2 . . ?
C28 C29 C30 120.3(14) . . ?
C28 C29 C32 123.3(15) . . ?
C30 C29 C32 116.4(15) . . ?
C29 C30 C31 117.7(17) . 1_845 ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 1_845 . ?
C26 C31 C30 118.5(19) . 1_265 ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 1_265 . ?
O8 C32 O7 124.3(18) . . ?
O8 C32 C29 119.1(16) . . ?
O7 C32 C29 116.5(17) . . ?
C1 N1 N2 109.4(12) . . ?
C1 N1 Cu1 115.1(12) . . ?
N2 N1 Cu1 133.8(10) . . ?
C7 N2 N1 120.9(12) . . ?
C7 N2 Cu2 118.1(12) . . ?
N1 N2 Cu2 113.5(8) . . ?
C8 N3 Cu2 115.5(10) . . ?
C8 N3 H3C 108.4 . . ?
Cu2 N3 H3C 108.4 . . ?
C8 N3 H3D 108.4 . . ?
Cu2 N3 H3D 108.4 . . ?
H3C N3 H3D 107.5 . . ?
C2 N4 Cu1 115.3(11) . . ?
C2 N4 H4A 108.5 . . ?
Cu1 N4 H4A 108.5 . . ?
C2 N4 H4B 108.5 . . ?
Cu1 N4 H4B 108.4 . . ?
H4A N4 H4B 107.5 . . ?
C13 N5 N6 106.8(13) . . ?
C13 N5 Cu1 114.0(10) . . ?
N6 N5 Cu1 137.9(11) . . ?
C19 N6 N5 119.2(13) . . ?
C19 N6 Cu3 115.5(12) . . ?
N5 N6 Cu3 116.4(11) . . ?
C20 N7 Cu3 105.3(10) . . ?
C20 N7 H7A 110.7 . . ?
Cu3 N7 H7A 110.7 . . ?
C20 N7 H7B 110.7 . . ?
Cu3 N7 H7B 110.7 . . ?
H7A N7 H7B 108.8 . . ?
C14 N8 Cu1 112.4(10) . . ?
C14 N8 H8A 109.1 . . ?
Cu1 N8 H8A 109.1 . . ?
C14 N8 H8B 109.1 . . ?
Cu1 N8 H8B 109.1 . . ?
H8A N8 H8B 107.8 . . ?
C1 O1 Cu2 112.5(10) . . ?
C13 O4 Cu3 109.5(9) . . ?
C25 O5 Cu2 126.4(9) . . ?
C32 O7 Cu3 130.0(13) . . ?
N8 Cu1 N5 82.8(6) . . ?
N8 Cu1 N1 99.0(6) . . ?
N5 Cu1 N1 178.1(7) . . ?
N8 Cu1 N4 178.5(8) . . ?
N5 Cu1 N4 98.5(5) . . ?
N1 Cu1 N4 79.7(6) . . ?
N2 Cu2 O5 171.6(5) . . ?
N2 Cu2 N3 81.5(5) . . ?
O5 Cu2 N3 106.9(5) . . ?
N2 Cu2 O1 80.9(5) . . ?
O5 Cu2 O1 90.9(5) . . ?
N3 Cu2 O1 160.6(5) . . ?
O7 Cu3 N6 169.8(7) . . ?
O7 Cu3 O4 92.0(5) . . ?
N6 Cu3 O4 80.4(6) . . ?
O7 Cu3 N7 101.4(6) . . ?
N6 Cu3 N7 87.0(6) . . ?
O4 Cu3 N7 165.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N4 175.9(18) . . . . ?
N1 C1 C2 N4 -1(2) . . . . ?
O1 C1 C2 C3 44(3) . . . . ?
N1 C1 C2 C3 -133.3(17) . . . . ?
N4 C2 C3 C4 57(2) . . . . ?
C1 C2 C3 C4 -176.1(15) . . . . ?
C2 C3 C4 C6 -155(3) . . . . ?
C2 C3 C4 C5 71(3) . . . . ?
O2 C7 C8 N3 163.1(19) . . . . ?
N2 C7 C8 N3 -24(2) . . . . ?
O2 C7 C8 C9 33(3) . . . . ?
N2 C7 C8 C9 -154.3(16) . . . . ?
N3 C8 C9 C10 61(2) . . . . ?
C7 C8 C9 C10 -174.0(17) . . . . ?
C8 C9 C10 C11 64(2) . . . . ?
C8 C9 C10 C12 -172(2) . . . . ?
O4 C13 C14 C15 49(3) . . . . ?
N5 C13 C14 C15 -131(2) . . . . ?
O4 C13 C14 N8 177.0(17) . . . . ?
N5 C13 C14 N8 -3(3) . . . . ?
C13 C14 C15 C16 -163(2) . . . . ?
N8 C14 C15 C16 70(3) . . . . ?
C14 C15 C16 C18 174(3) . . . . ?
C14 C15 C16 C17 55(3) . . . . ?
O3 C19 C20 N7 -170.7(17) . . . . ?
N6 C19 C20 N7 7(2) . . . . ?
O3 C19 C20 C21 60(2) . . . . ?
N6 C19 C20 C21 -122.0(16) . . . . ?
C19 C20 C21 C22 -173.1(15) . . . . ?
N7 C20 C21 C22 55.8(19) . . . . ?
C20 C21 C22 C23 -174.4(15) . . . . ?
C20 C21 C22 C24 63(2) . . . . ?
O6 C25 C26 C31 179(2) . . . . ?
O5 C25 C26 C31 -4(3) . . . . ?
O6 C25 C26 C27 -6(3) . . . . ?
O5 C25 C26 C27 171.8(19) . . . . ?
C31 C26 C27 C28 -1(3) . . . 1_265 ?
C25 C26 C27 C28 -177(2) . . . 1_265 ?
C27 C28 C29 C30 4(3) 1_845 . . . ?
C27 C28 C29 C32 -177(2) 1_845 . . . ?
C28 C29 C30 C31 3(3) . . . 1_845 ?
C32 C29 C30 C31 -176.7(16) . . . 1_845 ?
C27 C26 C31 C30 7(3) . . . 1_265 ?
C25 C26 C31 C30 -177.4(16) . . . 1_265 ?
C28 C29 C32 O8 -177(2) . . . . ?
C30 C29 C32 O8 2(3) . . . . ?
C28 C29 C32 O7 7(3) . . . . ?
C30 C29 C32 O7 -174.1(18) . . . . ?
O1 C1 N1 N2 -1(2) . . . . ?
C2 C1 N1 N2 175.3(15) . . . . ?
O1 C1 N1 Cu1 165.7(15) . . . . ?
C2 C1 N1 Cu1 -18(2) . . . . ?
O2 C7 N2 N1 -13(3) . . . . ?
C8 C7 N2 N1 174.4(16) . . . . ?
O2 C7 N2 Cu2 -160.9(16) . . . . ?
C8 C7 N2 Cu2 27(2) . . . . ?
C1 N1 N2 C7 -153.3(17) . . . . ?
Cu1 N1 N2 C7 43(2) . . . . ?
C1 N1 N2 Cu2 -4.1(17) . . . . ?
Cu1 N1 N2 Cu2 -168.0(9) . . . . ?
C7 C8 N3 Cu2 12(2) . . . . ?
C9 C8 N3 Cu2 137.7(13) . . . . ?
C3 C2 N4 Cu1 148.0(13) . . . . ?
C1 C2 N4 Cu1 19(2) . . . . ?
O4 C13 N5 N6 4(3) . . . . ?
C14 C13 N5 N6 -176.5(19) . . . . ?
O4 C13 N5 Cu1 -165.1(15) . . . . ?
C14 C13 N5 Cu1 14(3) . . . . ?
O3 C19 N6 N5 13(3) . . . . ?
C20 C19 N6 N5 -164.2(16) . . . . ?
O3 C19 N6 Cu3 159.6(17) . . . . ?
C20 C19 N6 Cu3 -18(2) . . . . ?
C13 N5 N6 C19 150.2(17) . . . . ?
Cu1 N5 N6 C19 -45(3) . . . . ?
C13 N5 N6 Cu3 4(2) . . . . ?
Cu1 N5 N6 Cu3 169.5(13) . . . . ?
C19 C20 N7 Cu3 6(2) . . . . ?
C21 C20 N7 Cu3 136.6(13) . . . . ?
C13 C14 N8 Cu1 -11(2) . . . . ?
C15 C14 N8 Cu1 120.4(16) . . . . ?
N1 C1 O1 Cu2 6(2) . . . . ?
C2 C1 O1 Cu2 -170.5(14) . . . . ?
N5 C13 O4 Cu3 -10(2) . . . . ?
C14 C13 O4 Cu3 170.6(16) . . . . ?
O6 C25 O5 Cu2 -9(3) . . . . ?
C26 C25 O5 Cu2 173.8(12) . . . . ?
O8 C32 O7 Cu3 13(3) . . . . ?
C29 C32 O7 Cu3 -171.6(13) . . . . ?
C7 N2 Cu2 N3 -16.2(14) . . . . ?
N1 N2 Cu2 N3 -166.3(13) . . . . ?
C7 N2 Cu2 O1 155.6(14) . . . . ?
N1 N2 Cu2 O1 5.5(11) . . . . ?
C32 O7 Cu3 N6 -140(4) . . . . ?
C32 O7 Cu3 O4 178.2(18) . . . . ?
C32 O7 Cu3 N7 4.6(19) . . . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.157



# start Validation Reply Form

_vrf_PLAT234_Cu3Leu2TPAxsolvent  
;
PROBLEM: Large Hirshfeld Difference C10      --C11      .       0.28 Ang.  
RESPONSE: This alert is caused by vibration of a terminal isobutyl group.
;
_vrf_PLAT242_Cu3Leu2TPAxsolvent  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check 
RESPONSE:  This alert is due to the very large thermal motion of terminal 
isobutyl groups. 
;
_vrf_PLAT341_Cu3Leu2TPAxsolvent  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02857 Ang.  
RESPONSE: This alert is due to the unresolved disorder of terminal isobutyl 
groups that provide the uncertainities of carbon atom positions and bond 
precision.
;
# end Validation Reply Form
