# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_cu_expboc
_database_code_depnum_ccdc_archive 'CCDC 1580770'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C400 H208 Cu20 N16 O80)'
_chemical_formula_sum            'C100 H52 Cu5 N4 O20'
_chemical_formula_weight         1947.15
_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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3000 0.6670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.294(4)
_cell_length_b                   34.046(6)
_cell_length_c                   34.098(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30525(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.297
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43373
_diffrn_reflns_point_group_measured_fraction_full 0.297
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         11.442
_diffrn_reflns_theta_min         1.231
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.297
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2606
_reflns_number_total             4352
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.015
_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)+(0.1518P)²+1.0000sinθ] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C31 = C20-C15
 1.5 with sigma of 0.01
 C24-C31 = C24-C23 = C17-C23 = C17-C12 = C22-C12 = C22-C31 = C15-C4 = C21-C4 =
 C21-C6 = C6-C11 = C14-C11 = C15-C14
 1.39 with sigma of 0.01
 C29-C17 = C6-C9
 1.5 with sigma of 0.01
 C9-C10 = C5-C9 = C8-C5 = C29-C18 = C29-C27 = C30-C27
 1.39 with sigma of 0.01
 C13-C13_$1 = C19-C19_$2 = C32-C32_$3 = C2-C2_$4
 1.35 with sigma of 0.01
 C19-C7 = C13-C1 = C28-C2 = C25-C32
 1.44 with sigma of 0.01
 N4-C28 = N3-C25 = N2-C7 = N1-C1
 1.38 with sigma of 0.01
 C26-C30 = C8-C3
 1.5 with sigma of 0.01
 C26-C28 = C26-C25 = C3-C1 = C3-C7
 1.4 with sigma of 0.01
3. Rigid bond restraints
 C3, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C30, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 1.0000 0.5000 0.5000 0.0998(11) Uani 1 8 d S T P . .
Cu2 Cu 0.70116(4) 0.73993(2) 0.74685(3) 0.1259(7) Uani 1 1 d . . . . .
Cu3 Cu 1.0000 0.5000 1.0000 0.1120(12) Uani 1 8 d S T P . .
N1 N 0.9238(6) 0.5000 0.5000 0.102(4) Uani 1 4 d DS T P . .
O1 O 0.6218(2) 0.72550(16) 0.74133(14) 0.177(2) Uani 1 1 d . . . . .
O2 O 0.8033(3) 0.70677(18) 0.77613(15) 0.142(2) Uani 1 1 d . . . . .
O3 O 0.7196(3) 0.68999(19) 0.77037(18) 0.132(3) Uani 1 1 d . . . . .
C1 C 0.8907(4) 0.5314(3) 0.5000 0.080(3) Uani 1 2 d DS T P . .
C2 C 0.8380(5) 0.5000 0.98041(13) 0.139(4) Uani 1 2 d DS T P . .
H2 H 0.8090 0.5000 0.9638 0.167 Uiso 1 2 calc RS T P . .
O4 O 0.7212(3) 0.71568(18) 0.6951(2) 0.145(3) Uani 1 1 d . . . . .
N2 N 1.0000 0.5613(3) 0.5000 0.108(4) Uani 1 4 d DS T P . .
O5 O 0.8053(3) 0.73473(19) 0.7010(2) 0.153(3) Uani 1 1 d . . . . .
C3 C 0.9073(5) 0.5702(4) 0.5000 0.126(4) Uani 1 2 d DS TU P . .
C4 C 0.8287(7) 0.6930(4) 0.6351(5) 0.183(4) Uani 1 1 d D . . . .
H4 H 0.8557 0.6988 0.6526 0.219 Uiso 1 1 calc R . . . .
C5 C 0.8500(3) 0.6165(3) 0.5356(2) 0.141(3) Uani 1 1 d D . . . .
H5 H 0.8589 0.6041 0.5596 0.169 Uiso 1 1 calc R . . . .
C6 C 0.8019(8) 0.6673(3) 0.5735(3) 0.140(3) Uani 1 1 d D . . . .
C7 C 0.9576(5) 0.5841(3) 0.5000 0.129(4) Uani 1 2 d DS T P . .
C8 C 0.8698(4) 0.6032(3) 0.5000 0.108(3) Uani 1 2 d DS TU P . .
C9 C 0.8163(3) 0.6489(3) 0.5351(3) 0.142(3) Uani 1 1 d D . . . .
C10 C 0.7955(4) 0.6635(3) 0.5000 0.135(4) Uani 1 2 d DS T P . .
H10 H 0.7688 0.6823 0.5000 0.162 Uiso 1 2 calc RS T P . .
C11 C 0.7520(6) 0.6779(3) 0.5826(4) 0.153(3) Uani 1 1 d D . . . .
H11 H 0.7257 0.6744 0.5638 0.184 Uiso 1 1 calc R . . . .
C12 C 0.7517(4) 0.5824(3) 0.8205(3) 0.174(4) Uani 1 1 d D U . . .
H12 H 0.7252 0.5639 0.8246 0.209 Uiso 1 1 calc R . . . .
C13 C 0.8390(5) 0.51974(13) 0.5000 0.132(4) Uani 1 2 d DS T P . .
H13 H 0.8101 0.5365 0.5000 0.159 Uiso 1 2 calc RS T P . .
C14 C 0.7401(5) 0.6941(3) 0.6202(6) 0.150(3) Uani 1 1 d D . . . .
H14 H 0.7058 0.6998 0.6268 0.181 Uiso 1 1 calc R . . . .
C15 C 0.7793(8) 0.7014(3) 0.6474(4) 0.145(4) Uani 1 1 d D . . . .
C16 C 0.7625(5) 0.6837(3) 0.7783(2) 0.103(3) Uani 1 1 d D . . . .
C17 C 0.8011(4) 0.5738(3) 0.8337(2) 0.133(3) Uani 1 1 d D U . . .
C18 C 0.7981(4) 0.5000 0.8369(3) 0.131(4) Uani 1 2 d DS T P . .
H18 H 0.7725 0.5000 0.8173 0.157 Uiso 1 2 calc RS T P . .
C19 C 0.97485(17) 0.6244(4) 0.5000 0.154(5) Uani 1 2 d DS T P . .
H19 H 0.9537 0.6470 0.5000 0.184 Uiso 1 2 calc RS T P . .
C20 C 0.7654(5) 0.7199(3) 0.6862(4) 0.121(4) Uani 1 1 d D . . . .
C21 C 0.8410(5) 0.6767(3) 0.5987(6) 0.160(4) Uani 1 1 d D . . . .
H21 H 0.8755 0.6722 0.5915 0.192 Uiso 1 1 calc R . . . .
C22 C 0.7411(4) 0.6180(3) 0.8012(2) 0.141(3) Uani 1 1 d D U . . .
H22 H 0.7084 0.6231 0.7906 0.169 Uiso 1 1 calc R . . . .
C23 C 0.8390(4) 0.6021(4) 0.8300(3) 0.168(4) Uani 1 1 d D . . . .
H23 H 0.8720 0.5966 0.8399 0.202 Uiso 1 1 calc R . . . .
C24 C 0.8301(4) 0.6385(4) 0.8122(3) 0.167(4) Uani 1 1 d D . . . .
H24 H 0.8565 0.6574 0.8099 0.200 Uiso 1 1 calc R . . . .
N3 N 1.0000 0.5000 0.9397(3) 0.105(4) Uani 1 4 d DS T P . .
C25 C 0.9567(4) 0.5000 0.9179(3) 0.102(4) Uani 1 2 d DS TU P . .
C26 C 0.9056(5) 0.5000 0.9291(3) 0.122(4) Uani 1 2 d DS TU P . .
C27 C 0.8513(3) 0.5370(2) 0.8828(3) 0.146(3) Uani 1 1 d D U . . .
H27 H 0.8635 0.5611 0.8934 0.176 Uiso 1 1 calc R . . . .
C28 C 0.8899(5) 0.5000 0.9682(3) 0.108(4) Uani 1 2 d DS TU P . .
C29 C 0.8171(3) 0.5351(2) 0.8514(3) 0.146(3) Uani 1 1 d D U . . .
C30 C 0.8661(5) 0.5000 0.8974(3) 0.144(4) Uani 1 2 d DS TU P . .
N4 N 0.9227(5) 0.5000 1.0000 0.088(3) Uani 1 4 d DS T P . .
C31 C 0.7810(5) 0.6464(3) 0.7980(3) 0.168(4) Uani 1 1 d D U . . .
C32 C 0.97441(17) 0.5000 0.8779(3) 0.149(5) Uani 1 2 d DS TU P . .
H32 H 0.9534 0.5000 0.8552 0.179 Uiso 1 2 calc RS T P . .


_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 N1 2.005(15) . ?
Cu1 N1 2.005(15) 9_766 ?
Cu1 N2 2.085(11) 9_766 ?
Cu1 N2 2.085(11) . ?
Cu2 Cu2 2.667(2) 13_666 ?
Cu2 O1 2.151(6) . ?
Cu2 O2 1.980(6) 13_666 ?
Cu2 O3 1.941(7) . ?
Cu2 O4 2.017(7) . ?
Cu2 O5 1.985(7) 13_666 ?
Cu3 N3 2.058(11) . ?
Cu3 N3 2.058(11) 9_767 ?
Cu3 N4 2.032(13) . ?
Cu3 N4 2.032(13) 9_767 ?
N1 C1 1.379(7) . ?
N1 C1 1.379(7) 11_565 ?
O2 Cu2 1.980(6) 13_666 ?
O2 C16 1.332(9) . ?
O3 C16 1.180(9) . ?
C1 C3 1.391(8) . ?
C1 C13 1.415(8) . ?
C2 C2 1.336(9) 4_567 ?
C2 H2 0.9500 . ?
C2 C28 1.427(8) . ?
O4 C20 1.209(10) . ?
N2 C7 1.359(7) . ?
N2 C7 1.359(8) 3_756 ?
O5 Cu2 1.985(7) 13_666 ?
O5 C20 1.268(10) . ?
C3 C7 1.404(8) . ?
C3 C8 1.496(8) . ?
C4 H4 0.9500 . ?
C4 C15 1.394(8) . ?
C4 C21 1.398(8) . ?
C5 H5 0.9500 . ?
C5 C8 1.396(6) . ?
C5 C9 1.414(7) . ?
C6 C9 1.499(8) . ?
C6 C11 1.397(7) . ?
C6 C21 1.379(7) . ?
C7 C19 1.446(9) . ?
C8 C5 1.396(6) 10_556 ?
C9 C10 1.408(7) . ?
C10 C9 1.408(7) 10_556 ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C14 1.426(7) . ?
C12 H12 0.9500 . ?
C12 C17 1.404(7) . ?
C12 C22 1.408(7) . ?
C13 C13 1.344(9) 4_566 ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.410(7) . ?
C15 C20 1.507(9) . ?
C16 C31 1.516(9) . ?
C17 C23 1.394(7) . ?
C17 C29 1.507(8) . ?
C18 H18 0.9500 . ?
C18 C29 1.386(7) 11_565 ?
C18 C29 1.387(7) . ?
C19 C19 1.323(9) 3_756 ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C31 1.430(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(8) . ?
C24 H24 0.9500 . ?
C24 C31 1.406(7) . ?
N3 C25 1.358(8) . ?
N3 C25 1.358(8) 2_765 ?
C25 C26 1.398(8) . ?
C25 C32 1.442(8) . ?
C26 C28 1.395(9) . ?
C26 C30 1.500(9) . ?
C27 H27 0.9500 . ?
C27 C29 1.400(7) . ?
C27 C30 1.409(6) . ?
C28 N4 1.386(8) . ?
C30 C27 1.409(6) 11_565 ?
N4 C28 1.386(8) 10_557 ?
C32 C32 1.346(9) 2_765 ?
C32 H32 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
N1 Cu1 N1 180.0 . 9_766 ?
N1 Cu1 N2 90.000(2) 9_766 . ?
N1 Cu1 N2 90.000(1) . . ?
N1 Cu1 N2 90.000(2) . 9_766 ?
N1 Cu1 N2 90.000(1) 9_766 9_766 ?
N2 Cu1 N2 180.0 9_766 . ?
O1 Cu2 Cu2 178.27(15) . 13_666 ?
O2 Cu2 Cu2 81.6(2) 13_666 13_666 ?
O2 Cu2 O1 96.7(3) 13_666 . ?
O2 Cu2 O4 92.6(2) 13_666 . ?
O2 Cu2 O5 87.2(2) 13_666 13_666 ?
O3 Cu2 Cu2 87.2(2) . 13_666 ?
O3 Cu2 O1 94.5(3) . . ?
O3 Cu2 O2 168.8(3) . 13_666 ?
O3 Cu2 O4 86.4(3) . . ?
O3 Cu2 O5 91.8(3) . 13_666 ?
O4 Cu2 Cu2 85.6(2) . 13_666 ?
O4 Cu2 O1 94.8(3) . . ?
O5 Cu2 Cu2 84.1(2) 13_666 13_666 ?
O5 Cu2 O1 95.5(3) 13_666 . ?
O5 Cu2 O4 169.7(3) 13_666 . ?
N3 Cu3 N3 180.0 9_767 . ?
N4 Cu3 N3 90.000(2) 9_767 . ?
N4 Cu3 N3 90.000(2) 9_767 9_767 ?
N4 Cu3 N3 90.000(2) . . ?
N4 Cu3 N3 90.000(2) . 9_767 ?
N4 Cu3 N4 180.0 . 9_767 ?
C1 N1 Cu1 129.1(7) . . ?
C1 N1 Cu1 129.1(7) 11_565 . ?
C1 N1 C1 101.8(14) . 11_565 ?
C16 O2 Cu2 121.0(6) . 13_666 ?
C16 O3 Cu2 119.5(7) . . ?
N1 C1 C3 122.6(10) . . ?
N1 C1 C13 112.8(12) . . ?
C3 C1 C13 124.7(9) . . ?
C2 C2 H2 126.5 4_567 . ?
C2 C2 C28 107.0(5) 4_567 . ?
C28 C2 H2 126.5 . . ?
C20 O4 Cu2 115.1(8) . . ?
C7 N2 Cu1 124.9(7) . . ?
C7 N2 Cu1 124.9(7) 3_756 . ?
C7 N2 C7 110.2(15) 3_756 . ?
C20 O5 Cu2 117.4(8) . 13_666 ?
C1 C3 C7 128.0(11) . . ?
C1 C3 C8 120.4(11) . . ?
C7 C3 C8 111.6(9) . . ?
C15 C4 H4 117.8 . . ?
C15 C4 C21 124.5(11) . . ?
C21 C4 H4 117.8 . . ?
C8 C5 H5 120.8 . . ?
C8 C5 C9 118.5(9) . . ?
C9 C5 H5 120.8 . . ?
C11 C6 C9 122.7(17) . . ?
C21 C6 C9 116.9(17) . . ?
C21 C6 C11 120.2(10) . . ?
N2 C7 C3 125.4(11) . . ?
N2 C7 C19 106.6(12) . . ?
C3 C7 C19 127.9(8) . . ?
C5 C8 C3 119.3(5) 10_556 . ?
C5 C8 C3 119.3(5) . . ?
C5 C8 C5 120.7(11) 10_556 . ?
C5 C9 C6 118.4(9) . . ?
C10 C9 C5 121.9(9) . . ?
C10 C9 C6 119.7(9) . . ?
C9 C10 C9 116.6(12) . 10_556 ?
C9 C10 H10 121.7 . . ?
C9 C10 H10 121.7 10_556 . ?
C6 C11 H11 119.8 . . ?
C6 C11 C14 120.3(9) . . ?
C14 C11 H11 119.8 . . ?
C17 C12 H12 119.6 . . ?
C17 C12 C22 120.8(9) . . ?
C22 C12 H12 119.6 . . ?
C1 C13 H13 126.8 . . ?
C13 C13 C1 106.3(5) 4_566 . ?
C13 C13 H13 126.8 4_566 . ?
C11 C14 H14 120.0 . . ?
C15 C14 C11 120.0(9) . . ?
C15 C14 H14 120.0 . . ?
C4 C15 C14 116.4(10) . . ?
C4 C15 C20 125.1(17) . . ?
C14 C15 C20 118.4(16) . . ?
O2 C16 C31 105.1(9) . . ?
O3 C16 O2 130.6(9) . . ?
O3 C16 C31 124.0(11) . . ?
C12 C17 C29 124.6(10) . . ?
C23 C17 C12 119.1(9) . . ?
C23 C17 C29 116.2(10) . . ?
C29 C18 H18 120.4 . . ?
C29 C18 H18 120.4 11_565 . ?
C29 C18 C29 119.1(11) 11_565 . ?
C7 C19 H19 125.9 . . ?
C19 C19 C7 108.3(5) 3_756 . ?
C19 C19 H19 125.9 3_756 . ?
O4 C20 O5 137.7(12) . . ?
O4 C20 C15 113.9(13) . . ?
O5 C20 C15 108.3(11) . . ?
C4 C21 H21 120.9 . . ?
C6 C21 C4 118.1(10) . . ?
C6 C21 H21 120.9 . . ?
C12 C22 H22 120.9 . . ?
C12 C22 C31 118.3(8) . . ?
C31 C22 H22 120.9 . . ?
C17 C23 H23 118.9 . . ?
C17 C23 C24 122.2(9) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C31 118.3(10) . . ?
C31 C24 H24 120.9 . . ?
C25 N3 Cu3 123.1(7) 2_765 . ?
C25 N3 Cu3 123.1(7) . . ?
C25 N3 C25 113.8(14) 2_765 . ?
N3 C25 C26 131.0(11) . . ?
N3 C25 C32 104.3(11) . . ?
C26 C25 C32 124.7(8) . . ?
C25 C26 C30 118.0(10) . . ?
C28 C26 C25 123.1(11) . . ?
C28 C26 C30 118.9(10) . . ?
C29 C27 H27 123.0 . . ?
C29 C27 C30 113.9(9) . . ?
C30 C27 H27 123.0 . . ?
C26 C28 C2 124.2(9) . . ?
N4 C28 C2 111.5(12) . . ?
N4 C28 C26 124.3(11) . . ?
C18 C29 C17 120.6(8) . . ?
C18 C29 C27 122.9(9) . . ?
C27 C29 C17 116.5(7) . . ?
C27 C30 C26 116.4(6) 11_565 . ?
C27 C30 C26 116.4(6) . . ?
C27 C30 C27 126.8(12) 11_565 . ?
C28 N4 Cu3 128.5(7) 10_557 . ?
C28 N4 Cu3 128.5(7) . . ?
C28 N4 C28 103.0(14) . 10_557 ?
C22 C31 C16 111.5(10) . . ?
C24 C31 C16 127.4(12) . . ?
C24 C31 C22 121.1(9) . . ?
C25 C32 H32 125.6 . . ?
C32 C32 C25 108.8(5) 2_765 . ?
C32 C32 H32 125.6 2_765 . ?

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 N1 C1 C3 0.0 . . . . ?
Cu1 N1 C1 C13 180.0 . . . . ?
Cu1 N2 C7 C3 0.0 . . . . ?
Cu1 N2 C7 C19 180.0 . . . . ?
Cu2 O2 C16 O3 -5.1(14) 13_666 . . . ?
Cu2 O2 C16 C31 -179.0(5) 13_666 . . . ?
Cu2 O3 C16 O2 4.8(14) . . . . ?
Cu2 O3 C16 C31 177.8(6) . . . . ?
Cu2 O4 C20 O5 2.9(17) . . . . ?
Cu2 O4 C20 C15 179.9(5) . . . . ?
Cu2 O5 C20 O4 -1.3(17) 13_666 . . . ?
Cu2 O5 C20 C15 -178.4(5) 13_666 . . . ?
Cu3 N3 C25 C26 0.000(4) . . . . ?
Cu3 N3 C25 C32 180.000(2) . . . . ?
N1 C1 C3 C7 0.0 . . . . ?
N1 C1 C3 C8 180.0 . . . . ?
N1 C1 C13 C13 0.0 . . . 4_566 ?
O2 C16 C31 C22 -178.2(7) . . . . ?
O2 C16 C31 C24 2.1(12) . . . . ?
O3 C16 C31 C22 7.4(13) . . . . ?
O3 C16 C31 C24 -172.3(10) . . . . ?
C1 N1 C1 C3 180.0 11_565 . . . ?
C1 N1 C1 C13 0.0 11_565 . . . ?
C1 C3 C7 N2 0.0 . . . . ?
C1 C3 C7 C19 180.0 . . . . ?
C1 C3 C8 C5 85.6(8) . . . . ?
C1 C3 C8 C5 -85.6(8) . . . 10_556 ?
C2 C2 C28 C26 180.000(5) 4_567 . . . ?
C2 C2 C28 N4 0.000(4) 4_567 . . . ?
C2 C28 N4 Cu3 180.000(3) . . . . ?
C2 C28 N4 C28 0.000(4) . . . 10_557 ?
N2 C7 C19 C19 0.0 . . . 3_756 ?
C3 C1 C13 C13 180.0 . . . 4_566 ?
C3 C7 C19 C19 180.0 . . . 3_756 ?
C4 C15 C20 O4 -162.5(10) . . . . ?
C4 C15 C20 O5 15.4(13) . . . . ?
C5 C9 C10 C9 -10.5(16) . . . 10_556 ?
C6 C9 C10 C9 170.8(8) . . . 10_556 ?
C6 C11 C14 C15 3.5(12) . . . . ?
C7 N2 C7 C3 180.0 3_756 . . . ?
C7 N2 C7 C19 0.0 3_756 . . . ?
C7 C3 C8 C5 94.4(8) . . . 10_556 ?
C7 C3 C8 C5 -94.4(8) . . . . ?
C8 C3 C7 N2 180.0 . . . . ?
C8 C3 C7 C19 0.0 . . . . ?
C8 C5 C9 C6 -170.0(10) . . . . ?
C8 C5 C9 C10 11.3(13) . . . . ?
C9 C5 C8 C3 177.2(9) . . . . ?
C9 C5 C8 C5 -11.7(15) . . . 10_556 ?
C9 C6 C11 C14 177.7(7) . . . . ?
C9 C6 C21 C4 -178.4(8) . . . . ?
C11 C6 C9 C5 -135.7(9) . . . . ?
C11 C6 C9 C10 43.0(13) . . . . ?
C11 C6 C21 C4 6.8(14) . . . . ?
C11 C14 C15 C4 1.6(13) . . . . ?
C11 C14 C15 C20 177.8(7) . . . . ?
C12 C17 C23 C24 -2.3(14) . . . . ?
C12 C17 C29 C18 38.2(13) . . . . ?
C12 C17 C29 C27 -141.5(9) . . . . ?
C12 C22 C31 C16 -177.2(7) . . . . ?
C12 C22 C31 C24 2.5(13) . . . . ?
C13 C1 C3 C7 180.0 . . . . ?
C13 C1 C3 C8 0.0 . . . . ?
C14 C15 C20 O4 21.6(12) . . . . ?
C14 C15 C20 O5 -160.5(8) . . . . ?
C15 C4 C21 C6 -1.6(15) . . . . ?
C17 C12 C22 C31 -4.5(13) . . . . ?
C17 C23 C24 C31 0.4(14) . . . . ?
C21 C4 C15 C14 -2.6(15) . . . . ?
C21 C4 C15 C20 -178.5(8) . . . . ?
C21 C6 C9 C5 49.6(12) . . . . ?
C21 C6 C9 C10 -131.6(10) . . . . ?
C21 C6 C11 C14 -7.9(13) . . . . ?
C22 C12 C17 C23 4.4(13) . . . . ?
C22 C12 C17 C29 -174.5(7) . . . . ?
C23 C17 C29 C18 -140.6(9) . . . . ?
C23 C17 C29 C27 39.6(11) . . . . ?
C23 C24 C31 C16 179.2(8) . . . . ?
C23 C24 C31 C22 -0.5(14) . . . . ?
N3 C25 C26 C28 0.000(5) . . . . ?
N3 C25 C26 C30 180.000(4) . . . . ?
N3 C25 C32 C32 0.000(3) . . . 2_765 ?
C25 N3 C25 C26 180.000(4) 2_765 . . . ?
C25 N3 C25 C32 0.000(2) 2_765 . . . ?
C25 C26 C28 C2 180.000(4) . . . . ?
C25 C26 C28 N4 0.000(6) . . . . ?
C25 C26 C30 C27 87.0(8) . . . 11_565 ?
C25 C26 C30 C27 -87.0(8) . . . . ?
C26 C25 C32 C32 180.000(3) . . . 2_765 ?
C26 C28 N4 Cu3 0.000(3) . . . . ?
C26 C28 N4 C28 180.000(1) . . . 10_557 ?
C28 C26 C30 C27 -93.0(8) . . . 11_565 ?
C28 C26 C30 C27 93.0(8) . . . . ?
C29 C17 C23 C24 176.6(8) . . . . ?
C29 C18 C29 C17 174.1(6) 11_565 . . . ?
C29 C18 C29 C27 -6.1(17) 11_565 . . . ?
C29 C27 C30 C26 175.7(9) . . . . ?
C29 C27 C30 C27 2.3(17) . . . 11_565 ?
C30 C26 C28 C2 0.000(6) . . . . ?
C30 C26 C28 N4 180.000(4) . . . . ?
C30 C27 C29 C17 -178.2(8) . . . . ?
C30 C27 C29 C18 2.1(14) . . . . ?
C32 C25 C26 C28 180.000(4) . . . . ?
C32 C25 C26 C30 0.000(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.009 -0.005 24405 2828 ' '
_platon_squeeze_details          
;
;

_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      11.44 Degree
RESPONSE: Synchrotron radiation has been used for data collection.
The lower resolution of diffraction data can be attributed to the 
presence of large cavities filled with disordered solvent 
 
;

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_THETM01_cu_expboc           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite using synchrotron radiation  crystals did not diffract 
past ca. 1.2A resolution. 
;
