# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1410333'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C111 H156 Cu6 N11 O50'
_chemical_formula_sum            'C111 H156 Cu6 N11 O50'
_chemical_formula_weight         2825.70

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'

_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'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   26.582(4)
_cell_length_b                   26.582(4)
_cell_length_c                   39.190(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27692(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             11784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            174514
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         0.926
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12486
_reflns_number_gt                9646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12486
_refine_ls_number_parameters     492
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.11039(2) 0.18234(2) 0.14508(2) 0.02881(9) Uani 1 1 d . . . . .
Cu2 Cu 0.14412(2) 0.24254(2) 0.19383(2) 0.02755(9) Uani 1 1 d . . . . .
Cu3 Cu 0.41741(2) 0.21393(2) 0.5000 0.03425(12) Uani 1 2 d S T P . .
Cu4 Cu 0.39525(2) 0.11686(2) 0.5000 0.03150(12) Uani 1 2 d S T P . .
O1 O 0.13961(8) 0.12923(7) 0.17317(5) 0.0517(5) Uani 1 1 d . . . . .
O2 O 0.16787(7) 0.17929(7) 0.21432(5) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.18111(8) -0.04977(7) 0.17401(5) 0.0499(5) Uani 1 1 d . . . . .
O4 O 0.23040(7) -0.07885(6) 0.21553(5) 0.0455(5) Uani 1 1 d . . . . .
O5 O 0.36593(8) 0.21595(7) 0.46415(5) 0.0482(5) Uani 1 1 d . . . . .
O6 O 0.34680(8) 0.13420(7) 0.46444(5) 0.0503(5) Uani 1 1 d . . . . .
O7 O 0.30412(8) 0.32264(7) 0.37434(5) 0.0477(5) Uani 1 1 d . . . . .
O8 O 0.25406(7) 0.29343(6) 0.33281(5) 0.0416(5) Uani 1 1 d . . . . .
O9 O 0.08386(7) 0.24164(6) 0.12281(5) 0.0446(5) Uani 1 1 d . . . . .
O10 O 0.11096(7) 0.29297(6) 0.16396(5) 0.0441(5) Uani 1 1 d . . . . .
O11 O -0.03375(7) 0.30362(7) 0.03597(5) 0.0471(5) Uani 1 1 d . . . . .
O12 O -0.05349(8) 0.38554(7) 0.03578(5) 0.0518(5) Uani 1 1 d . . . . .
O13 O 0.08859(12) 0.12994(9) 0.10615(7) 0.0978(9) Uani 1 1 d . U . . .
O14 O 0.16274(9) 0.29618(10) 0.22957(6) 0.0760(8) Uani 1 1 d . U . . .
O15 O 0.43180(17) 0.29304(12) 0.5000 0.1040(14) Uani 1 2 d S TU P . .
O16 O 0.38010(13) 0.03682(11) 0.5000 0.0754(10) Uani 1 2 d S TU P . .
C1 C 0.21314(12) 0.05572(11) 0.31026(8) 0.0512(8) Uani 1 1 d . . . . .
C2 C 0.23290(11) 0.09871(10) 0.32500(7) 0.0477(8) Uani 1 1 d . . . . .
H2 H 0.2431 0.1252 0.3111 0.057 Uiso 1 1 calc R U . . .
C3 C 0.23794(12) 0.10327(11) 0.36037(8) 0.0516(8) Uani 1 1 d . . . . .
C4 C 0.22303(15) 0.06295(13) 0.38071(9) 0.0776(12) Uani 1 1 d . U . . .
H4 H 0.2262 0.0649 0.4043 0.093 Uiso 1 1 calc R U . . .
C5 C 0.20347(18) 0.02010(13) 0.36577(10) 0.0944(15) Uani 1 1 d . U . . .
H5 H 0.1934 -0.0066 0.3795 0.113 Uiso 1 1 calc R U . . .
C6 C 0.19863(16) 0.01628(12) 0.33117(9) 0.0776(12) Uani 1 1 d . U . . .
H6 H 0.1855 -0.0129 0.3216 0.093 Uiso 1 1 calc R U . . .
C7 C 0.20561(11) 0.05247(10) 0.27258(7) 0.0472(7) Uani 1 1 d . . . . .
C8 C 0.19069(11) 0.09445(10) 0.25435(8) 0.0469(7) Uani 1 1 d . . . . .
H8 H 0.1889 0.1254 0.2654 0.056 Uiso 1 1 calc R U . . .
C9 C 0.17833(10) 0.09145(10) 0.21998(7) 0.0401(7) Uani 1 1 d . . . . .
C10 C 0.18148(10) 0.04577(10) 0.20352(7) 0.0418(7) Uani 1 1 d . . . . .
H10 H 0.1723 0.0434 0.1807 0.050 Uiso 1 1 calc R U . . .
C11 C 0.19816(10) 0.00340(10) 0.22069(7) 0.0411(7) Uani 1 1 d . . . . .
C12 C 0.21017(11) 0.00727(10) 0.25517(8) 0.0481(7) Uani 1 1 d . . . . .
H12 H 0.2215 -0.0211 0.2668 0.058 Uiso 1 1 calc R U . . .
C13 C 0.16054(10) 0.13724(10) 0.20092(7) 0.0390(6) Uani 1 1 d . . . . .
C14 C 0.20402(10) -0.04570(9) 0.20200(7) 0.0386(6) Uani 1 1 d . . . . .
C15 C 0.26114(11) 0.14849(10) 0.37651(7) 0.0456(7) Uani 1 1 d . . . . .
C16 C 0.28920(11) 0.14411(10) 0.40642(7) 0.0462(7) Uani 1 1 d . . . . .
H16 H 0.2929 0.1126 0.4164 0.055 Uiso 1 1 calc R U . . .
C17 C 0.31138(11) 0.18468(10) 0.42158(7) 0.0419(7) Uani 1 1 d . . . . .
C18 C 0.30734(11) 0.23207(10) 0.40675(7) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.3227 0.2597 0.4169 0.050 Uiso 1 1 calc R U . . .
C19 C 0.28003(10) 0.23781(9) 0.37653(7) 0.0382(6) Uani 1 1 d . . . . .
C20 C 0.25715(11) 0.19645(10) 0.36193(7) 0.0435(7) Uani 1 1 d . . . . .
H20 H 0.2387 0.2005 0.3420 0.052 Uiso 1 1 calc R U . . .
C21 C 0.34408(11) 0.17809(11) 0.45250(7) 0.0419(7) Uani 1 1 d . . . . .
C22 C 0.27949(10) 0.28878(10) 0.35990(7) 0.0368(6) Uani 1 1 d . . . . .
C23 C 0.0000 0.5000 0.12966(11) 0.0458(10) Uani 1 2 d S T P A .
H23 H 0.0000 0.5000 0.1059 0.055 Uiso 1 2 calc R U P . .
C24 C 0.01030(12) 0.45513(10) 0.14692(7) 0.0499(8) Uani 1 1 d . . . . .
C25 C 0.0213(4) 0.4569(5) 0.1826(3) 0.048(3) Uani 0.5 1 d D U P A 1
H25 H 0.0552(12) 0.444(2) 0.1902(14) 0.058 Uiso 0.5 1 d D U P B 1
C25' C -0.0013(4) 0.4533(6) 0.1817(4) 0.058(3) Uani 0.5 1 d D U P A 2
H25A H 0.012(2) 0.4259(17) 0.1962(14) 0.070 Uiso 0.5 1 d D U P C 2
C26 C 0.0149(3) 0.5026(7) 0.19955(15) 0.070(4) Uani 0.5 1 d D . P . .
H26 H 0.0000 0.5000 0.2225(6) 0.084 Uiso 1 2 d DS U P . .
C27 C 0.01875(11) 0.40808(10) 0.12790(7) 0.0425(7) Uani 1 1 d . . . . .
C28 C 0.04998(11) 0.37030(10) 0.13986(7) 0.0438(7) Uani 1 1 d . . . . .
H28 H 0.0677 0.3752 0.1601 0.053 Uiso 1 1 calc R U . . .
C29 C 0.05544(10) 0.32531(9) 0.12236(7) 0.0376(6) Uani 1 1 d . . . . .
C30 C 0.03003(10) 0.31796(10) 0.09200(7) 0.0403(6) Uani 1 1 d . . . . .
H30 H 0.0337 0.2878 0.0803 0.048 Uiso 1 1 calc R U . . .
C31 C -0.00063(10) 0.35510(9) 0.07901(7) 0.0397(6) Uani 1 1 d . . . . .
C32 C -0.00588(11) 0.39985(10) 0.09709(7) 0.0471(7) Uani 1 1 d . . . . .
H32 H -0.0265 0.4250 0.0883 0.056 Uiso 1 1 calc R U . . .
C33 C 0.08636(10) 0.28334(9) 0.13782(7) 0.0355(6) Uani 1 1 d . . . . .
C34 C -0.03155(11) 0.34680(10) 0.04745(7) 0.0399(7) Uani 1 1 d . . . . .
C35 C 0.1967(2) 0.3033(2) 0.2500 0.134(3) Uani 1 2 d S TU P . .
H35 H 0.2214 0.2786 0.2500 0.161 Uiso 1 2 calc R U 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 O9 1.9349(17) . ?
Cu1 O1 1.9515(18) . ?
Cu1 O7 1.9693(18) 8 ?
Cu1 O3 1.9707(19) 3 ?
Cu1 O13 2.146(2) . ?
Cu1 Cu2 2.6486(5) . ?
Cu2 O4 1.9588(18) 3 ?
Cu2 O8 1.9633(17) 8 ?
Cu2 O2 1.9672(17) . ?
Cu2 O10 1.9860(17) . ?
Cu2 O14 2.059(2) . ?
Cu3 O5 1.9617(19) 10_556 ?
Cu3 O5 1.9618(19) . ?
Cu3 O11 1.9726(18) 13_666 ?
Cu3 O11 1.9726(18) 6 ?
Cu3 O15 2.137(3) . ?
Cu3 Cu4 2.6468(7) . ?
Cu4 O6 1.9527(19) . ?
Cu4 O6 1.9528(19) 10_556 ?
Cu4 O12 1.9561(19) 13_666 ?
Cu4 O12 1.9561(19) 6 ?
Cu4 O16 2.165(3) . ?
O1 C13 1.240(3) . ?
O2 C13 1.250(3) . ?
O3 C14 1.259(3) . ?
O3 Cu1 1.9708(19) 4 ?
O4 C14 1.245(3) . ?
O4 Cu2 1.9588(18) 4 ?
O5 C21 1.249(3) . ?
O6 C21 1.259(3) . ?
O7 C22 1.249(3) . ?
O7 Cu1 1.9692(18) 8 ?
O8 C22 1.265(3) . ?
O8 Cu2 1.9633(17) 8 ?
O9 C33 1.257(3) . ?
O10 C33 1.242(3) . ?
O11 C34 1.234(3) . ?
O11 Cu3 1.9725(18) 13_565 ?
O12 C34 1.269(3) . ?
O12 Cu4 1.9563(18) 13_565 ?
O14 C35 1.221(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.386(4) . ?
C1 C7 1.492(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 C15 1.492(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 C13 1.504(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 C14 1.505(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.394(4) . ?
C15 C20 1.401(4) . ?
C16 C17 1.365(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(4) . ?
C17 C21 1.501(4) . ?
C18 C19 1.398(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 C22 1.504(3) . ?
C20 H20 0.9300 . ?
C23 C24 1.398(3) 2_565 ?
C23 C24 1.398(3) . ?
C23 H23 0.9300 . ?
C24 C25' 1.400(16) . ?
C24 C25 1.430(14) . ?
C24 C27 1.473(4) . ?
C25 C26 1.39(2) . ?
C25 C26 1.588(18) 2_565 ?
C25 H25 1.007(19) . ?
C25' C26 1.41(2) 2_565 ?
C25' C26 1.55(2) . ?
C25' H25A 0.99(2) . ?
C26 C26 0.802(19) 2_565 ?
C26 C25' 1.41(2) 2_565 ?
C26 C25 1.587(18) 2_565 ?
C26 H26 0.984(18) . ?
C27 C28 1.385(4) . ?
C27 C32 1.391(4) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(4) . ?
C29 C33 1.512(3) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(4) . ?
C31 C34 1.501(4) . ?
C32 H32 0.9300 . ?
C35 O14 1.221(4) 8 ?
C35 H35 0.9300 . ?

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
O9 Cu1 O1 171.45(8) . . ?
O9 Cu1 O7 90.36(8) . 8 ?
O1 Cu1 O7 89.45(9) . 8 ?
O9 Cu1 O3 88.57(9) . 3 ?
O1 Cu1 O3 89.36(9) . 3 ?
O7 Cu1 O3 164.71(8) 8 3 ?
O9 Cu1 O13 96.30(9) . . ?
O1 Cu1 O13 92.23(10) . . ?
O7 Cu1 O13 95.05(10) 8 . ?
O3 Cu1 O13 100.22(10) 3 . ?
O9 Cu1 Cu2 87.51(5) . . ?
O1 Cu1 Cu2 84.00(6) . . ?
O7 Cu1 Cu2 82.09(6) 8 . ?
O3 Cu1 Cu2 82.63(6) 3 . ?
O13 Cu1 Cu2 175.27(8) . . ?
O4 Cu2 O8 170.88(8) 3 8 ?
O4 Cu2 O2 88.07(8) 3 . ?
O8 Cu2 O2 89.14(8) 8 . ?
O4 Cu2 O10 88.51(8) 3 . ?
O8 Cu2 O10 91.76(8) 8 . ?
O2 Cu2 O10 163.72(8) . . ?
O4 Cu2 O14 91.83(9) 3 . ?
O8 Cu2 O14 97.27(9) 8 . ?
O2 Cu2 O14 103.71(9) . . ?
O10 Cu2 O14 92.30(9) . . ?
O4 Cu2 Cu1 85.05(6) 3 . ?
O8 Cu2 Cu1 86.01(5) 8 . ?
O2 Cu2 Cu1 83.50(6) . . ?
O10 Cu2 Cu1 80.35(5) . . ?
O14 Cu2 Cu1 172.07(7) . . ?
O5 Cu3 O5 91.46(12) 10_556 . ?
O5 Cu3 O11 87.35(9) 10_556 13_666 ?
O5 Cu3 O11 167.78(8) . 13_666 ?
O5 Cu3 O11 167.78(8) 10_556 6 ?
O5 Cu3 O11 87.35(9) . 6 ?
O11 Cu3 O11 91.23(12) 13_666 6 ?
O5 Cu3 O15 95.62(10) 10_556 . ?
O5 Cu3 O15 95.62(10) . . ?
O11 Cu3 O15 96.60(10) 13_666 . ?
O11 Cu3 O15 96.60(10) 6 . ?
O5 Cu3 Cu4 82.61(6) 10_556 . ?
O5 Cu3 Cu4 82.61(6) . . ?
O11 Cu3 Cu4 85.17(5) 13_666 . ?
O11 Cu3 Cu4 85.17(5) 6 . ?
O15 Cu3 Cu4 177.45(12) . . ?
O6 Cu4 O6 91.07(13) . 10_556 ?
O6 Cu4 O12 168.13(8) . 13_666 ?
O6 Cu4 O12 87.46(9) 10_556 13_666 ?
O6 Cu4 O12 87.46(9) . 6 ?
O6 Cu4 O12 168.13(8) 10_556 6 ?
O12 Cu4 O12 91.57(13) 13_666 6 ?
O6 Cu4 O16 96.27(9) . . ?
O6 Cu4 O16 96.27(9) 10_556 . ?
O12 Cu4 O16 95.59(9) 13_666 . ?
O12 Cu4 O16 95.59(9) 6 . ?
O6 Cu4 Cu3 85.22(6) . . ?
O6 Cu4 Cu3 85.22(6) 10_556 . ?
O12 Cu4 Cu3 82.92(5) 13_666 . ?
O12 Cu4 Cu3 82.92(5) 6 . ?
O16 Cu4 Cu3 177.86(10) . . ?
C13 O1 Cu1 123.31(18) . . ?
C13 O2 Cu2 122.87(17) . . ?
C14 O3 Cu1 124.29(17) . 4 ?
C14 O4 Cu2 122.36(18) . 4 ?
C21 O5 Cu3 124.37(18) . . ?
C21 O6 Cu4 121.45(18) . . ?
C22 O7 Cu1 124.91(17) . 8 ?
C22 O8 Cu2 120.29(17) . 8 ?
C33 O9 Cu1 119.21(17) . . ?
C33 O10 Cu2 125.49(16) . . ?
C34 O11 Cu3 120.77(17) . 13_565 ?
C34 O12 Cu4 123.51(18) . 13_565 ?
C35 O14 Cu2 137.0(4) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 120.8(3) . . ?
C6 C1 C7 120.3(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 C15 119.7(3) . . ?
C2 C3 C15 122.0(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 C1 120.2(3) . . ?
C12 C7 C1 121.7(3) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C13 120.0(2) . . ?
C8 C9 C13 120.6(2) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 C14 120.1(2) . . ?
C12 C11 C14 120.9(2) . . ?
C7 C12 C11 121.4(3) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O1 C13 O2 126.3(2) . . ?
O1 C13 C9 116.0(2) . . ?
O2 C13 C9 117.8(2) . . ?
O4 C14 O3 125.6(2) . . ?
O4 C14 C11 117.7(2) . . ?
O3 C14 C11 116.6(2) . . ?
C16 C15 C20 117.3(3) . . ?
C16 C15 C3 120.7(2) . . ?
C20 C15 C3 121.9(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 C21 120.6(2) . . ?
C18 C17 C21 119.2(2) . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 C22 122.3(2) . . ?
C18 C19 C22 118.1(2) . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O5 C21 O6 125.7(3) . . ?
O5 C21 C17 118.1(2) . . ?
O6 C21 C17 116.2(2) . . ?
O7 C22 O8 126.2(2) . . ?
O7 C22 C19 116.6(2) . . ?
O8 C22 C19 117.2(2) . . ?
C24 C23 C24 122.1(4) 2_565 . ?
C24 C23 H23 118.9 2_565 . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25' 117.3(7) . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 C27 120.6(3) . . ?
C25' C24 C27 119.8(7) . . ?
C25 C24 C27 119.5(6) . . ?
C26 C25 C24 118.1(10) . . ?
C26 C25 C26 30.3(8) . 2_565 ?
C24 C25 C26 108.0(8) . 2_565 ?
C26 C25 H25 105(3) . . ?
C24 C25 H25 117(3) . . ?
C26 C25 H25 130(3) 2_565 . ?
C24 C25' C26 120.6(12) . 2_565 ?
C24 C25' C26 110.5(11) . . ?
C26 C25' C26 31.0(7) 2_565 . ?
C24 C25' H25A 120(4) . . ?
C26 C25' H25A 115(4) 2_565 . ?
C26 C25' H25A 105(4) . . ?
C26 C26 C25 88(2) 2_565 . ?
C26 C26 C25' 84(2) 2_565 2_565 ?
C26 C26 C25' 65(2) 2_565 . ?
C25' C26 C25' 114.2(12) 2_565 . ?
C26 C26 C25 61(2) 2_565 2_565 ?
C25 C26 C25 117.7(11) . 2_565 ?
C26 C26 H26 66.0(8) 2_565 . ?
C25 C26 H26 115.0(16) . . ?
C25' C26 H26 114.1(13) 2_565 . ?
C25' C26 H26 104.0(14) . . ?
C25 C26 H26 100.8(11) 2_565 . ?
C28 C27 C32 117.5(3) . . ?
C28 C27 C24 122.4(3) . . ?
C32 C27 C24 120.1(2) . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 C33 120.4(2) . . ?
C28 C29 C33 119.7(2) . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.9(2) . . ?
C30 C31 C34 121.5(2) . . ?
C32 C31 C34 119.4(2) . . ?
C27 C32 C31 122.0(2) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O10 C33 O9 126.6(2) . . ?
O10 C33 C29 117.7(2) . . ?
O9 C33 C29 115.7(2) . . ?
O11 C34 O12 127.0(2) . . ?
O11 C34 C31 117.6(2) . . ?
O12 C34 C31 115.4(2) . . ?
O14 C35 O14 131.3(7) . 8 ?
O14 C35 H35 114.4 . . ?
O14 C35 H35 114.4 8 . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.059



