# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1555358'
_audit_update_record             
;
2017-06-11 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C264 H132 Cu24 N12 O120)'
_chemical_formula_sum            'C66 H33 Cu6 N3 O30'
_chemical_formula_weight         1729.19
_chemical_absolute_configuration ?
_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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.8326(16)
_cell_length_b                   33.3574(16)
_cell_length_c                   18.3852(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15229.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.007
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.425
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13399
_reflns_number_total             19411
_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.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.267(15)
_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     479
_refine_ls_number_reflns         19411
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.457
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.733(16)
 0.267(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 C12-C11
 1.4 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N2) = Uanis(C20)
Uanis(Cu3) = Uanis(O3W)
6. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
7.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C21(H21), C15(H15), C32(H32), C7(H7), C5(H5), C28(H28),
 C26(H26), C17(H17), C25(H25), C30(H30), C3(H3), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_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
C23 C 0.1991(2) 0.17667(17) 0.5038(3) 0.0283(13) Uani 1 1 d . U . . .
C1 C 0.2854(3) 0.31005(18) 0.4597(3) 0.0310(13) Uani 1 1 d . U . . .
C22 C 0.1902(2) 0.25618(16) 0.3622(3) 0.0269(12) Uani 1 1 d . U . . .
C14 C 0.3991(2) 0.19601(17) 0.7238(3) 0.0308(13) Uani 1 1 d . U . . .
C11 C 0.2923(3) 0.23440(17) 0.5946(4) 0.0321(14) Uani 1 1 d D U . . .
C13 C 0.3729(2) 0.20401(18) 0.6645(3) 0.0335(13) Uani 1 1 d . U . . .
H13 H 0.386561 0.195131 0.620238 0.040 Uiso 1 1 calc R . . . .
C19 C 0.4513(2) 0.13655(19) 0.6829(4) 0.0410(15) Uani 1 1 d . U . . .
H19 H 0.419482 0.124176 0.668238 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4281(2) 0.40382(17) 0.1533(4) 0.0364(15) Uani 1 1 d . U . . .
C21 C 0.500000 0.1897(3) 0.7390(5) 0.046(2) Uani 1 2 d S TU P . .
H21 H 0.500000 0.212689 0.767696 0.055 Uiso 1 2 calc RS T P . .
C31 C 0.2240(3) -0.04046(19) 0.4812(4) 0.0417(16) Uani 1 1 d . U . . .
C8 C 0.4242(3) 0.39631(19) 0.3410(4) 0.0426(16) Uani 1 1 d . U . . .
C2 C 0.3100(3) 0.35069(17) 0.4469(4) 0.0397(14) Uani 1 1 d . U . . .
C18 C 0.4496(2) 0.17402(19) 0.7193(3) 0.0368(14) Uani 1 1 d . U . . .
C20 C 0.500000 0.1187(4) 0.6693(9) 0.090(3) Uani 1 2 d S TU P . .
C16 C 0.3334(2) 0.23223(16) 0.7943(3) 0.0296(12) Uani 1 1 d . U . . .
C4 C 0.3047(2) 0.42364(19) 0.4531(4) 0.0396(15) Uani 1 1 d . U . . .
C15 C 0.3809(2) 0.21165(18) 0.7889(3) 0.0349(13) Uani 1 1 d . U . . .
H15 H 0.401743 0.208077 0.830458 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2799(3) -0.0402(2) 0.4831(5) 0.057(2) Uani 1 1 d . U . . .
H32 H 0.299607 -0.062363 0.467841 0.069 Uiso 1 1 calc R . . . .
C29 C 0.2220(2) 0.02842(17) 0.5226(4) 0.0382(14) Uani 1 1 d . U . . .
C7 C 0.3590(2) 0.35379(19) 0.4057(4) 0.0402(15) Uani 1 1 d . U . . .
H7 H 0.378439 0.331219 0.391787 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1813(2) 0.13537(18) 0.5299(3) 0.0374(14) Uani 1 1 d . U . . .
C5 C 0.3519(3) 0.42509(18) 0.4147(3) 0.0393(15) Uani 1 1 d . U . . .
H5 H 0.368238 0.449771 0.406404 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2083(2) 0.10151(17) 0.5087(3) 0.0330(14) Uani 1 1 d . U . . .
H28 H 0.236369 0.103211 0.475342 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1461(3) 0.06277(17) 0.5836(4) 0.0392(15) Uani 1 1 d . U . . .
H26 H 0.134332 0.038241 0.601561 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3755(3) 0.39130(19) 0.3884(4) 0.0411(15) Uani 1 1 d . U . . .
C27 C 0.1931(2) 0.06350(18) 0.5385(3) 0.0357(14) Uani 1 1 d . U . . .
C17 C 0.3045(2) 0.23890(16) 0.7309(3) 0.0330(14) Uani 1 1 d . U . . .
H17 H 0.271725 0.252302 0.732538 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1365(3) 0.13359(18) 0.5742(4) 0.055(2) Uani 1 1 d . U . . .
H25 H 0.118502 0.157085 0.586347 0.066 Uiso 1 1 calc R . . . .
C30 C 0.1971(2) -0.00611(19) 0.5025(4) 0.0466(18) Uani 1 1 d . U . . .
H30 H 0.159642 -0.006688 0.503109 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2838(2) 0.3856(2) 0.4677(3) 0.0376(15) Uani 1 1 d . U . . .
H3 H 0.251263 0.383546 0.492411 0.045 Uiso 1 1 calc R . . . .
C34 C 0.2787(3) 0.02764(18) 0.5258(5) 0.056(2) Uani 1 1 d . U . . .
H34 H 0.296636 0.050817 0.540038 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3822(2) 0.40344(17) 0.1014(4) 0.0365(15) Uani 1 1 d . U . . .
C12 C 0.3249(3) 0.22548(16) 0.6651(3) 0.0334(13) Uani 1 1 d D U . . .
C33 C 0.3073(2) -0.0040(2) 0.5097(6) 0.061(2) Uani 1 1 d . U . . .
Cu2 Cu 0.28095(3) 0.22603(2) 0.44450(4) 0.02615(16) Uani 1 1 d . U . . .
Cu4 Cu 0.500000 0.43906(2) 0.25445(6) 0.0292(2) Uani 1 2 d S TU P . .
Cu1 Cu 0.20215(3) 0.26097(2) 0.51845(4) 0.02705(16) Uani 1 1 d . U . . .
Cu3 Cu 0.500000 0.36013(3) 0.24609(6) 0.0321(2) Uani 1 2 d S TU P . .
N1 N 0.3629(2) -0.00484(19) 0.5123(6) 0.099(3) Uani 1 1 d . U . . .
H1A H 0.375456 0.010577 0.475840 0.118 Uiso 1 1 d GR . . . .
H1B H 0.382072 0.007822 0.549359 0.118 Uiso 1 1 d GR . . . .
N2 N 0.500000 0.0798(3) 0.6324(7) 0.090(3) Uani 1 2 d S TU P . .
H2A H 0.513574 0.050745 0.655666 0.108 Uiso 0.5 1 d GR . . . .
H2B H 0.465481 0.064513 0.610798 0.108 Uiso 0.5 1 d GR . . . .
O4 O 0.44368(17) 0.43538(11) 0.1754(2) 0.0366(10) Uani 1 1 d . U . . .
O11 O 0.17378(15) 0.20701(11) 0.5265(2) 0.0385(10) Uani 1 1 d . U . . .
O6 O 0.30902(18) 0.28101(12) 0.4313(3) 0.0441(12) Uani 1 1 d . U . . .
O1 O 0.44260(19) 0.42916(12) 0.3245(3) 0.0473(12) Uani 1 1 d . U . . .
O9 O 0.24897(18) 0.25070(14) 0.5986(2) 0.0417(11) Uani 1 1 d . U . . .
O7 O 0.16876(18) 0.26718(13) 0.4200(2) 0.0444(11) Uani 1 1 d . U . . .
O3 O 0.4465(2) 0.37042(14) 0.1680(3) 0.0670(16) Uani 1 1 d . U . . .
O12 O 0.24210(18) 0.17753(13) 0.4657(3) 0.0458(11) Uani 1 1 d . U . . .
O2 O 0.4466(2) 0.36183(13) 0.3164(3) 0.0645(15) Uani 1 1 d . U . . .
O8 O 0.2335(2) 0.23663(15) 0.3606(2) 0.0469(12) Uani 1 1 d . U . . .
O10 O 0.31605(19) 0.22279(13) 0.5367(2) 0.0435(11) Uani 1 1 d . U . . .
O5 O 0.24222(18) 0.30981(12) 0.4955(3) 0.0483(12) Uani 1 1 d . U . . .
O1W O 0.1417(2) 0.2948(2) 0.5725(4) 0.094(2) Uani 1 1 d . U . . .
O2W O 0.3423(2) 0.1906(2) 0.3912(3) 0.0841(19) Uani 1 1 d . U . . .
O4W O 0.500000 0.50174(18) 0.2624(5) 0.066(2) Uani 1 2 d S TU P . .
O3W O 0.500000 0.29513(15) 0.2301(3) 0.0321(2) Uani 1 2 d S TU 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
C23 C24 1.525(8) . ?
C23 O11 1.263(7) . ?
C23 O12 1.277(7) . ?
C1 C2 1.506(8) . ?
C1 O6 1.247(7) . ?
C1 O5 1.259(7) . ?
C22 C16 1.432(8) 6_554 ?
C22 O7 1.244(7) . ?
C22 O8 1.258(7) . ?
C14 C13 1.297(8) . ?
C14 C18 1.456(8) . ?
C14 C15 1.382(8) . ?
C11 C12 1.557(9) . ?
C11 O9 1.208(7) . ?
C11 O10 1.277(7) . ?
C13 C12 1.390(9) . ?
C19 C18 1.419(8) . ?
C19 C20 1.372(8) . ?
C9 C10 1.487(9) . ?
C9 O4 1.192(7) . ?
C9 O3 1.234(7) . ?
C21 C18 1.404(7) 3_655 ?
C21 C18 1.404(7) . ?
C31 C4 1.486(9) 7_545 ?
C31 C32 1.389(9) . ?
C31 C30 1.384(9) . ?
C8 C6 1.499(9) . ?
C8 O1 1.225(7) . ?
C8 O2 1.355(8) . ?
C2 C7 1.436(9) . ?
C2 C3 1.387(9) . ?
C20 N2 1.463(14) . ?
C16 C15 1.369(8) . ?
C16 C17 1.387(8) . ?
C4 C5 1.371(8) . ?
C4 C3 1.397(9) . ?
C32 C33 1.468(10) . ?
C29 C27 1.403(8) . ?
C29 C30 1.359(8) . ?
C29 C34 1.409(8) . ?
C7 C6 1.355(9) . ?
C24 C28 1.371(8) . ?
C24 C25 1.379(9) . ?
C5 C6 1.359(9) . ?
C28 C27 1.431(8) . ?
C26 C27 1.432(9) . ?
C26 C10 1.368(8) 6 ?
C17 C12 1.385(8) . ?
C25 C10 1.411(8) 6 ?
C34 C33 1.306(9) . ?
C33 N1 1.382(8) . ?
Cu2 Cu1 2.6525(9) . ?
Cu2 O6 1.977(4) . ?
Cu2 O12 1.923(4) . ?
Cu2 O8 1.974(4) . ?
Cu2 O10 1.909(4) . ?
Cu2 O2W 2.162(5) . ?
Cu4 Cu3 2.6374(12) . ?
Cu4 O4 2.021(4) . ?
Cu4 O4 2.021(4) 3_655 ?
Cu4 O1 1.950(4) 3_655 ?
Cu4 O1 1.950(4) . ?
Cu4 O4W 2.096(6) . ?
Cu1 O11 1.938(4) . ?
Cu1 O9 1.909(4) . ?
Cu1 O7 2.001(4) . ?
Cu1 O5 1.955(4) . ?
Cu1 O1W 2.125(5) . ?
Cu3 O3 1.986(5) . ?
Cu3 O3 1.986(5) 3_655 ?
Cu3 O2 1.853(5) 3_655 ?
Cu3 O2 1.853(5) . ?
Cu3 O3W 2.188(5) . ?

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
O11 C23 C24 118.4(5) . . ?
O11 C23 O12 125.5(5) . . ?
O12 C23 C24 115.8(5) . . ?
O6 C1 C2 116.3(5) . . ?
O6 C1 O5 127.9(5) . . ?
O5 C1 C2 115.7(5) . . ?
O7 C22 C16 119.3(5) . 6_554 ?
O7 C22 O8 122.6(5) . . ?
O8 C22 C16 118.0(5) . 6_554 ?
C13 C14 C18 119.3(5) . . ?
C13 C14 C15 119.1(5) . . ?
C15 C14 C18 121.3(5) . . ?
O9 C11 C12 119.9(6) . . ?
O9 C11 O10 126.8(6) . . ?
O10 C11 C12 113.4(5) . . ?
C14 C13 C12 121.9(5) . . ?
C20 C19 C18 119.6(7) . . ?
O4 C9 C10 118.3(5) . . ?
O4 C9 O3 127.0(6) . . ?
O3 C9 C10 114.6(5) . . ?
C18 C21 C18 126.0(8) 3_655 . ?
C32 C31 C4 119.6(6) . 7_545 ?
C30 C31 C4 122.3(6) . 7_545 ?
C30 C31 C32 118.1(6) . . ?
O1 C8 C6 123.0(6) . . ?
O1 C8 O2 121.6(6) . . ?
O2 C8 C6 115.5(5) . . ?
C7 C2 C1 119.4(5) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 C7 118.9(6) . . ?
C19 C18 C14 119.7(5) . . ?
C21 C18 C14 124.4(6) . . ?
C21 C18 C19 115.2(5) . . ?
C19 C20 C19 123.8(10) 3_655 . ?
C19 C20 N2 118.0(5) 3_655 . ?
C19 C20 N2 118.0(5) . . ?
C15 C16 C22 123.5(5) . 6 ?
C15 C16 C17 117.7(5) . . ?
C17 C16 C22 118.5(5) . 6 ?
C5 C4 C31 124.1(6) . 7 ?
C5 C4 C3 116.6(6) . . ?
C3 C4 C31 119.2(5) . 7 ?
C16 C15 C14 122.3(6) . . ?
C31 C32 C33 118.5(6) . . ?
C27 C29 C34 121.1(5) . . ?
C30 C29 C27 122.1(6) . . ?
C30 C29 C34 116.8(6) . . ?
C6 C7 C2 116.5(6) . . ?
C28 C24 C23 120.9(5) . . ?
C28 C24 C25 121.8(6) . . ?
C25 C24 C23 117.3(5) . . ?
C6 C5 C4 121.5(6) . . ?
C24 C28 C27 119.5(6) . . ?
C10 C26 C27 122.9(5) 6 . ?
C7 C6 C8 118.9(6) . . ?
C7 C6 C5 123.5(6) . . ?
C5 C6 C8 117.5(6) . . ?
C29 C27 C28 121.7(6) . . ?
C29 C27 C26 121.5(6) . . ?
C26 C27 C28 116.8(5) . . ?
C12 C17 C16 119.6(5) . . ?
C24 C25 C10 120.8(6) . 6 ?
C29 C30 C31 124.0(6) . . ?
C2 C3 C4 122.4(6) . . ?
C33 C34 C29 123.3(6) . . ?
C26 C10 C9 122.7(5) 6_554 . ?
C26 C10 C25 117.8(6) 6_554 6_554 ?
C25 C10 C9 119.2(5) 6_554 . ?
C13 C12 C11 122.4(5) . . ?
C17 C12 C11 118.4(5) . . ?
C17 C12 C13 119.2(6) . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 N1 123.5(7) . . ?
N1 C33 C32 117.2(6) . . ?
O6 Cu2 Cu1 85.14(12) . . ?
O6 Cu2 O2W 101.7(2) . . ?
O12 Cu2 Cu1 84.01(13) . . ?
O12 Cu2 O6 169.10(18) . . ?
O12 Cu2 O8 90.5(2) . . ?
O12 Cu2 O2W 89.2(2) . . ?
O8 Cu2 Cu1 83.20(14) . . ?
O8 Cu2 O6 87.1(2) . . ?
O8 Cu2 O2W 99.4(2) . . ?
O10 Cu2 Cu1 84.64(13) . . ?
O10 Cu2 O6 90.0(2) . . ?
O10 Cu2 O12 90.1(2) . . ?
O10 Cu2 O8 167.69(19) . . ?
O10 Cu2 O2W 92.9(2) . . ?
O2W Cu2 Cu1 172.76(19) . . ?
O4 Cu4 Cu3 84.11(11) 3_655 . ?
O4 Cu4 Cu3 84.11(11) . . ?
O4 Cu4 O4 87.6(3) 3_655 . ?
O4 Cu4 O4W 96.4(2) 3_655 . ?
O4 Cu4 O4W 96.4(2) . . ?
O1 Cu4 Cu3 82.49(12) . . ?
O1 Cu4 Cu3 82.50(12) 3_655 . ?
O1 Cu4 O4 166.17(17) . 3_655 ?
O1 Cu4 O4 166.18(17) 3_655 . ?
O1 Cu4 O4 87.67(18) 3_655 3_655 ?
O1 Cu4 O4 87.67(18) . . ?
O1 Cu4 O1 94.0(3) . 3_655 ?
O1 Cu4 O4W 97.1(2) 3_655 . ?
O1 Cu4 O4W 97.1(2) . . ?
O4W Cu4 Cu3 179.3(3) . . ?
O11 Cu1 Cu2 84.23(12) . . ?
O11 Cu1 O7 90.86(19) . . ?
O11 Cu1 O5 167.23(18) . . ?
O11 Cu1 O1W 101.6(2) . . ?
O9 Cu1 Cu2 82.40(13) . . ?
O9 Cu1 O11 89.74(19) . . ?
O9 Cu1 O7 165.80(19) . . ?
O9 Cu1 O5 90.3(2) . . ?
O9 Cu1 O1W 99.5(2) . . ?
O7 Cu1 Cu2 83.55(13) . . ?
O7 Cu1 O1W 94.3(2) . . ?
O5 Cu1 Cu2 83.12(13) . . ?
O5 Cu1 O7 86.0(2) . . ?
O5 Cu1 O1W 91.0(2) . . ?
O1W Cu1 Cu2 173.9(2) . . ?
O3 Cu3 Cu4 82.50(14) 3_655 . ?
O3 Cu3 Cu4 82.50(14) . . ?
O3 Cu3 O3 83.9(4) . 3_655 ?
O3 Cu3 O3W 94.25(18) 3_655 . ?
O3 Cu3 O3W 94.25(18) . . ?
O2 Cu3 Cu4 85.92(13) . . ?
O2 Cu3 Cu4 85.91(13) 3_655 . ?
O2 Cu3 O3 167.9(2) 3_655 . ?
O2 Cu3 O3 91.2(2) . . ?
O2 Cu3 O3 91.2(2) 3_655 3_655 ?
O2 Cu3 O3 167.9(2) . 3_655 ?
O2 Cu3 O2 91.4(4) 3_655 . ?
O2 Cu3 O3W 97.13(17) . . ?
O2 Cu3 O3W 97.13(17) 3_655 . ?
O3W Cu3 Cu4 175.62(16) . . ?
C9 O4 Cu4 121.5(4) . . ?
C23 O11 Cu1 122.5(4) . . ?
C1 O6 Cu2 120.2(4) . . ?
C8 O1 Cu4 126.0(4) . . ?
C11 O9 Cu1 125.2(4) . . ?
C22 O7 Cu1 124.4(4) . . ?
C9 O3 Cu3 124.2(4) . . ?
C23 O12 Cu2 123.3(4) . . ?
C8 O2 Cu3 123.5(4) . . ?
C22 O8 Cu2 125.8(4) . . ?
C11 O10 Cu2 120.8(4) . . ?
C1 O5 Cu1 123.5(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.683 -0.965 -0.863 10469.7 1696.9 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.733(16)
2 0.267(16)

