# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_20120904a_0m
_database_code_depnum_ccdc_archive 'CCDC 1447057'

_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_publcif_datablock.id            {fbf7def8-2a14-4f63-ae71-2696089e34cc}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H23 Cu6 N3 O33'
_chemical_formula_weight         1587.02

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.270
_cell_length_b                   18.631(4)
_cell_length_c                   23.512(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.225(7)
_cell_angle_gamma                90.00
_cell_volume                     12570(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.1865
_cell_measurement_theta_max      24.568

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_T_max  0.7774
_exptl_absorpt_process_details   sadabs

_exptl_special_details           ?

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44797
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_sigmaI/netI    0.1901
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         28.49
_reflns_number_total             15791
_reflns_number_gt                5625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15791
_refine_ls_number_parameters     391
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1619
_refine_ls_wR_factor_ref         0.4466
_refine_ls_wR_factor_gt          0.4197
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25121(4) 0.44778(5) 0.29787(5) 0.0723(4) Uani 1 1 d . . .
Cu2 Cu 0.23987(4) 0.51803(5) 0.19395(4) 0.0712(4) Uani 1 1 d . . .
Cu5 Cu 0.04077(4) 0.23112(9) 0.30217(6) 0.0925(5) Uani 1 1 d . . .
O1 O 0.2575(3) 0.3623(3) 0.2527(3) 0.095(2) Uani 1 1 d . . .
O2 O 0.2452(3) 0.4225(3) 0.1640(3) 0.098(2) Uani 1 1 d . . .
O3 O 0.2672(3) 0.1002(3) 0.2618(3) 0.089(2) Uani 1 1 d . . .
O4 O 0.2588(2) 0.0419(3) 0.1752(3) 0.0788(18) Uani 1 1 d . . .
O5 O 0.31751(19) 0.4719(4) 0.3242(4) 0.110(3) Uani 1 1 d . . .
O6 O 0.3072(2) 0.5308(4) 0.2381(3) 0.101(2) Uani 1 1 d . . .
O7 O 0.5073(2) 0.6593(5) 0.3304(3) 0.124(3) Uani 1 1 d . . .
O8 O 0.4409(3) 0.6570(4) 0.2393(3) 0.119(3) Uani 1 1 d . . .
O9 O 0.1845(2) 0.4382(4) 0.2532(3) 0.092(2) Uani 1 1 d . . .
O10 O 0.1723(2) 0.4979(3) 0.1658(3) 0.0810(18) Uani 1 1 d . . .
O11 O 0.05414(18) 0.3034(4) 0.2570(4) 0.113(2) Uani 1 1 d DU . .
O12 O -0.01719(19) 0.2945(4) 0.1750(4) 0.113(2) Uani 1 1 d D . .
O2W O 0.2273(3) 0.5712(4) 0.1052(4) 0.133(3) Uani 1 1 d . . .
O1W O 0.2608(3) 0.3892(5) 0.3801(4) 0.143(3) Uani 1 1 d . . .
O3W O 0.1075(3) 0.2321(6) 0.3853(5) 0.189(5) Uani 1 1 d . . .
C1 C 0.2525(3) 0.3680(4) 0.1991(4) 0.0545(19) Uani 1 1 d . . .
C2 C 0.2567(3) 0.2969(2) 0.1701(3) 0.089(3) Uani 1 1 d G . .
C3 C 0.2527(3) 0.2963(2) 0.1087(3) 0.100(4) Uani 1 1 d G . .
H3 H 0.2498 0.3392 0.0870 0.120 Uiso 1 1 calc R . .
C4 C 0.2532(3) 0.2314(3) 0.0798(2) 0.092(3) Uani 1 1 d GD . .
C5 C 0.2576(3) 0.1673(2) 0.1122(3) 0.104(4) Uani 1 1 d G . .
H5 H 0.2580 0.1239 0.0928 0.124 Uiso 1 1 calc R . .
C6 C 0.2616(3) 0.1679(2) 0.1736(3) 0.082(3) Uani 1 1 d G . .
C7 C 0.2611(3) 0.2327(3) 0.2026(2) 0.090(3) Uani 1 1 d G . .
H7 H 0.2637 0.2331 0.2436 0.108 Uiso 1 1 calc R . .
C8 C 0.2626(5) 0.0989(5) 0.2028(6) 0.106(4) Uani 1 1 d . . .
C9 C 0.3310(4) 0.5058(4) 0.2949(4) 0.079(3) Uani 1 1 d . . .
C10 C 0.37987(15) 0.5240(4) 0.3259(3) 0.087(3) Uani 1 1 d G . .
C11 C 0.39759(18) 0.5688(4) 0.2950(2) 0.078(3) Uani 1 1 d G . .
H11 H 0.3783 0.5850 0.2538 0.094 Uiso 1 1 calc R . .
C12 C 0.4442(2) 0.5893(4) 0.3256(3) 0.125(5) Uani 1 1 d G . .
C13 C 0.47299(16) 0.5650(4) 0.3871(3) 0.108(4) Uani 1 1 d G . .
H13 H 0.5041 0.5787 0.4076 0.129 Uiso 1 1 calc R . .
C14 C 0.4553(2) 0.5202(4) 0.4180(3) 0.131(5) Uani 1 1 d GD . .
C15 C 0.4087(2) 0.4997(4) 0.3874(3) 0.111(4) Uani 1 1 d G . .
H15 H 0.3968 0.4698 0.4081 0.134 Uiso 1 1 calc R . .
C16 C 0.4638(2) 0.6424(7) 0.2962(4) 0.086(3) Uani 1 1 d . . .
H16 H 0.4524 0.6841 0.3104 0.103 Uiso 1 1 calc R . .
C17 C 0.1573(4) 0.4575(5) 0.1970(5) 0.095(3) Uani 1 1 d . . .
C18 C 0.10679(16) 0.4448(4) 0.1693(3) 0.100(3) Uani 1 1 d G . .
C19 C 0.08936(17) 0.3972(4) 0.1986(2) 0.090(3) Uani 1 1 d GD . .
H19 H 0.1091 0.3777 0.2383 0.108 Uiso 1 1 calc R . .
C20 C 0.04242(18) 0.3788(3) 0.1686(3) 0.085(3) Uani 1 1 d GD . .
C21 C 0.01290(15) 0.4080(4) 0.1093(3) 0.119(4) Uani 1 1 d GD . .
H21 H -0.0185 0.3957 0.0892 0.142 Uiso 1 1 calc R . .
C22 C 0.0303(2) 0.4556(4) 0.0800(3) 0.115(4) Uani 1 1 d G . .
C23 C 0.0773(2) 0.4740(4) 0.1100(3) 0.093(3) Uani 1 1 d G . .
H23 H 0.0889 0.5059 0.0904 0.112 Uiso 1 1 calc R . .
C24 C 0.0205(3) 0.3257(5) 0.1992(4) 0.083(3) Uani 1 1 d DU . .
C25 C 0.4825(5) 0.4912(11) 0.4834(7) 0.229(10) Uani 0.50 1 d PD . 1
O14 O 0.4725(12) 0.4289(13) 0.4935(14) 0.268(16) Uani 0.50 1 d PDU A 1
N1 N 0.4825(5) 0.4912(11) 0.4834(7) 0.229(10) Uani 0.50 1 d P . 2
H1 H 0.4698 0.4583 0.4960 0.275 Uiso 0.50 1 calc PR . 2
C26 C 0.2528(7) 0.2266(6) 0.0174(7) 0.153(6) Uani 0.50 1 d PD . 1
O15 O 0.2760(19) 0.181(3) 0.0071(18) 0.45(3) Uani 0.50 1 d PDU . 1
N2 N 0.2528(7) 0.2266(6) 0.0174(7) 0.153(6) Uani 0.50 1 d P . 2
H2 H 0.2571 0.1847 0.0056 0.184 Uiso 0.50 1 calc PR . 2
C27 C -0.0032(5) 0.4785(9) 0.0170(6) 0.173(7) Uani 0.50 1 d PD . 1
O16 O -0.0346(13) 0.439(2) -0.0182(18) 0.35(2) Uani 0.50 1 d PDU B 1
N3 N -0.0032(5) 0.4785(9) 0.0170(6) 0.173(7) Uani 0.50 1 d P . 2
H3A H -0.0306 0.4598 0.0019 0.208 Uiso 0.50 1 calc PR . 2


_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 1.924(6) . ?
Cu1 O4 1.941(6) 4 ?
Cu1 O1 1.976(6) . ?
Cu1 O5 1.988(6) . ?
Cu1 O1W 2.115(7) . ?
Cu1 Cu2 2.6455(14) . ?
Cu2 O3 1.922(6) 4 ?
Cu2 O6 1.946(7) . ?
Cu2 O2 1.951(6) . ?
Cu2 O10 2.004(6) . ?
Cu2 O2W 2.174(7) . ?
Cu5 O12 1.623(9) 2 ?
Cu5 O11 1.883(9) . ?
Cu5 O8 1.933(7) 4_545 ?
Cu5 O7 2.012(7) 3_445 ?
Cu5 O3W 2.146(8) . ?
Cu5 Cu5 2.652(2) 2 ?
O1 C1 1.201(8) . ?
O2 C1 1.261(8) . ?
O3 C8 1.326(12) . ?
O3 Cu2 1.922(6) 4_545 ?
O4 C8 1.220(11) . ?
O4 Cu1 1.941(6) 4_545 ?
O5 C9 1.156(9) . ?
O6 C9 1.286(11) . ?
O7 C16 1.298(9) . ?
O7 Cu5 2.012(7) 3 ?
O8 C16 1.227(10) . ?
O8 Cu5 1.933(7) 4 ?
O9 C17 1.259(11) . ?
O10 C17 1.287(11) . ?
O11 C24 1.360(10) . ?
O12 C24 1.229(9) . ?
O12 Cu5 1.623(9) 2 ?
C1 C2 1.523(8) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C26 1.462(14) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 C8 1.451(11) . ?
C7 H7 0.9300 . ?
C9 C10 1.443(10) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 C16 1.503(11) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 C25 1.480(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C17 C18 1.472(11) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C24 1.568(8) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.443(12) . ?
C23 H23 0.9300 . ?
C25 C25 1.09(2) 5_666 ?
C25 O14 1.255(17) . ?
C26 C26 1.15(2) 7 ?
C26 O15 1.230(14) . ?
C26 O15 1.92(4) 7 ?
O15 C26 1.92(4) 7 ?
C27 C27 1.21(2) 5_565 ?
C27 O16 1.222(14) . ?

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 O4 87.2(3) . 4 ?
O9 Cu1 O1 89.8(3) . . ?
O4 Cu1 O1 167.7(2) 4 . ?
O9 Cu1 O5 165.3(3) . . ?
O4 Cu1 O5 90.5(3) 4 . ?
O1 Cu1 O5 89.4(3) . . ?
O9 Cu1 O1W 96.4(3) . . ?
O4 Cu1 O1W 98.3(3) 4 . ?
O1 Cu1 O1W 93.8(3) . . ?
O5 Cu1 O1W 98.3(3) . . ?
O9 Cu1 Cu2 83.9(2) . . ?
O4 Cu1 Cu2 83.14(16) 4 . ?
O1 Cu1 Cu2 84.70(19) . . ?
O5 Cu1 Cu2 81.4(2) . . ?
O1W Cu1 Cu2 178.5(3) . . ?
O3 Cu2 O6 89.6(3) 4 . ?
O3 Cu2 O2 167.0(3) 4 . ?
O6 Cu2 O2 92.4(3) . . ?
O3 Cu2 O10 87.0(3) 4 . ?
O6 Cu2 O10 168.3(2) . . ?
O2 Cu2 O10 88.5(3) . . ?
O3 Cu2 O2W 98.1(3) 4 . ?
O6 Cu2 O2W 97.4(3) . . ?
O2 Cu2 O2W 94.4(3) . . ?
O10 Cu2 O2W 94.1(3) . . ?
O3 Cu2 Cu1 83.93(18) 4 . ?
O6 Cu2 Cu1 85.33(18) . . ?
O2 Cu2 Cu1 83.39(19) . . ?
O10 Cu2 Cu1 83.21(17) . . ?
O2W Cu2 Cu1 176.6(2) . . ?
O12 Cu5 O11 86.0(3) 2 . ?
O12 Cu5 O8 169.9(3) 2 4_545 ?
O11 Cu5 O8 91.4(3) . 4_545 ?
O12 Cu5 O7 88.4(4) 2 3_445 ?
O11 Cu5 O7 163.1(3) . 3_445 ?
O8 Cu5 O7 91.5(4) 4_545 3_445 ?
O12 Cu5 O3W 96.9(4) 2 . ?
O11 Cu5 O3W 96.5(4) . . ?
O8 Cu5 O3W 93.1(4) 4_545 . ?
O7 Cu5 O3W 99.9(4) 3_445 . ?
O12 Cu5 Cu5 83.6(2) 2 2 ?
O11 Cu5 Cu5 82.22(18) . 2 ?
O8 Cu5 Cu5 86.4(2) 4_545 2 ?
O7 Cu5 Cu5 81.37(18) 3_445 2 ?
O3W Cu5 Cu5 178.6(4) . 2 ?
C1 O1 Cu1 119.6(5) . . ?
C1 O2 Cu2 121.2(6) . . ?
C8 O3 Cu2 124.6(6) . 4_545 ?
C8 O4 Cu1 127.2(7) . 4_545 ?
C9 O5 Cu1 125.6(7) . . ?
C9 O6 Cu2 120.1(6) . . ?
C16 O7 Cu5 123.3(6) . 3 ?
C16 O8 Cu5 122.5(7) . 4 ?
C17 O9 Cu1 128.0(7) . . ?
C17 O10 Cu2 123.8(6) . . ?
C24 O11 Cu5 119.9(5) . . ?
C24 O12 Cu5 134.9(8) . 2 ?
O1 C1 O2 130.9(8) . . ?
O1 C1 C2 113.2(6) . . ?
O2 C1 C2 115.8(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.1(4) . . ?
C7 C2 C1 120.7(4) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C26 123.2(6) . . ?
C5 C4 C26 116.6(5) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 117.1(6) . . ?
C7 C6 C8 122.8(6) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O4 C8 O3 120.5(9) . . ?
O4 C8 C6 123.0(10) . . ?
O3 C8 C6 116.5(8) . . ?
O5 C9 O6 127.4(9) . . ?
O5 C9 C10 116.8(8) . . ?
O6 C9 C10 115.8(7) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.6(5) . . ?
C15 C10 C9 120.4(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C16 121.7(5) . . ?
C13 C12 C16 118.1(5) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C25 124.9(7) . . ?
C15 C14 C25 115.1(7) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O8 C16 O7 124.2(9) . . ?
O8 C16 C12 118.5(7) . . ?
O7 C16 C12 116.1(8) . . ?
O8 C16 H16 93.7 . . ?
O7 C16 H16 93.7 . . ?
C12 C16 H16 93.7 . . ?
O9 C17 O10 120.1(9) . . ?
O9 C17 C18 121.2(9) . . ?
O10 C17 C18 118.0(8) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C23 C18 C17 119.5(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C24 122.5(4) . . ?
C21 C20 C24 117.5(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C27 125.4(6) . . ?
C21 C22 C27 114.4(6) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O12 C24 O11 119.1(8) . . ?
O12 C24 C20 130.2(8) . . ?
O11 C24 C20 109.3(7) . . ?
C25 C25 O14 114(3) 5_666 . ?
C25 C25 C14 124(2) 5_666 . ?
O14 C25 C14 116.9(16) . . ?
C26 C26 O15 107(3) 7 . ?
C26 C26 C4 126.3(17) 7 . ?
O15 C26 C4 120.9(19) . . ?
C26 C26 O15 37.8(16) 7 7 ?
O15 C26 O15 144.9(18) . 7 ?
C4 C26 O15 91.5(10) . 7 ?
C26 O15 C26 35.1(18) . 7 ?
C27 C27 O16 107(3) 5_565 . ?
C27 C27 C22 126.6(15) 5_565 . ?
O16 C27 C22 121(3) . . ?

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
O9 Cu1 Cu2 O3 88.7(3) . . . 4 ?
O4 Cu1 Cu2 O3 0.9(3) 4 . . 4 ?
O1 Cu1 Cu2 O3 179.1(3) . . . 4 ?
O5 Cu1 Cu2 O3 -90.7(3) . . . 4 ?
O1W Cu1 Cu2 O3 -170(61) . . . 4 ?
O9 Cu1 Cu2 O6 178.8(3) . . . . ?
O4 Cu1 Cu2 O6 91.0(3) 4 . . . ?
O1 Cu1 Cu2 O6 -90.8(3) . . . . ?
O5 Cu1 Cu2 O6 -0.6(3) . . . . ?
O1W Cu1 Cu2 O6 -80(11) . . . . ?
O9 Cu1 Cu2 O2 -88.2(3) . . . . ?
O4 Cu1 Cu2 O2 -176.0(3) 4 . . . ?
O1 Cu1 Cu2 O2 2.2(3) . . . . ?
O5 Cu1 Cu2 O2 92.4(3) . . . . ?
O1W Cu1 Cu2 O2 13(11) . . . . ?
O9 Cu1 Cu2 O10 1.1(3) . . . . ?
O4 Cu1 Cu2 O10 -86.8(3) 4 . . . ?
O1 Cu1 Cu2 O10 91.4(3) . . . . ?
O5 Cu1 Cu2 O10 -178.4(3) . . . . ?
O1W Cu1 Cu2 O10 102(11) . . . . ?
O9 Cu1 Cu2 O2W -38(4) . . . . ?
O4 Cu1 Cu2 O2W -125(4) 4 . . . ?
O1 Cu1 Cu2 O2W 53(4) . . . . ?
O5 Cu1 Cu2 O2W 143(4) . . . . ?
O1W Cu1 Cu2 O2W 64(12) . . . . ?
O9 Cu1 O1 C1 80.5(7) . . . . ?
O4 Cu1 O1 C1 4.8(19) 4 . . . ?
O5 Cu1 O1 C1 -84.8(7) . . . . ?
O1W Cu1 O1 C1 176.9(7) . . . . ?
Cu2 Cu1 O1 C1 -3.4(7) . . . . ?
O3 Cu2 O2 C1 -15.6(19) 4 . . . ?
O6 Cu2 O2 C1 83.2(7) . . . . ?
O10 Cu2 O2 C1 -85.1(7) . . . . ?
O2W Cu2 O2 C1 -179.1(7) . . . . ?
Cu1 Cu2 O2 C1 -1.8(7) . . . . ?
O9 Cu1 O5 C9 0.9(19) . . . . ?
O4 Cu1 O5 C9 -80.0(9) 4 . . . ?
O1 Cu1 O5 C9 87.8(9) . . . . ?
O1W Cu1 O5 C9 -178.5(9) . . . . ?
Cu2 Cu1 O5 C9 3.0(9) . . . . ?
O3 Cu2 O6 C9 82.8(8) 4 . . . ?
O2 Cu2 O6 C9 -84.3(8) . . . . ?
O10 Cu2 O6 C9 10(2) . . . . ?
O2W Cu2 O6 C9 -179.1(8) . . . . ?
Cu1 Cu2 O6 C9 -1.2(7) . . . . ?
O4 Cu1 O9 C17 88.1(9) 4 . . . ?
O1 Cu1 O9 C17 -79.9(9) . . . . ?
O5 Cu1 O9 C17 6.9(19) . . . . ?
O1W Cu1 O9 C17 -173.8(9) . . . . ?
Cu2 Cu1 O9 C17 4.7(9) . . . . ?
O3 Cu2 O10 C17 -91.2(8) 4 . . . ?
O6 Cu2 O10 C17 -17.9(19) . . . . ?
O2 Cu2 O10 C17 76.6(8) . . . . ?
O2W Cu2 O10 C17 170.9(8) . . . . ?
Cu1 Cu2 O10 C17 -7.0(8) . . . . ?
O12 Cu5 O11 C24 -80.9(7) 2 . . . ?
O8 Cu5 O11 C24 89.4(7) 4_545 . . . ?
O7 Cu5 O11 C24 -10.2(15) 3_445 . . . ?
O3W Cu5 O11 C24 -177.3(7) . . . . ?
Cu5 Cu5 O11 C24 3.3(6) 2 . . . ?
Cu1 O1 C1 O2 3.4(14) . . . . ?
Cu1 O1 C1 C2 -177.8(5) . . . . ?
Cu2 O2 C1 O1 -0.4(14) . . . . ?
Cu2 O2 C1 C2 -179.2(5) . . . . ?
O1 C1 C2 C3 -178.4(6) . . . . ?
O2 C1 C2 C3 0.5(9) . . . . ?
O1 C1 C2 C7 6.0(10) . . . . ?
O2 C1 C2 C7 -175.0(6) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -175.6(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C26 -175.2(12) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C26 C4 C5 C6 175.5(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 175.5(8) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C8 C6 C7 C2 -175.2(9) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 175.5(7) . . . . ?
Cu1 O4 C8 O3 10.4(17) 4_545 . . . ?
Cu1 O4 C8 C6 -168.6(7) 4_545 . . . ?
Cu2 O3 C8 O4 -8.8(17) 4_545 . . . ?
Cu2 O3 C8 C6 170.2(6) 4_545 . . . ?
C5 C6 C8 O4 -2.2(15) . . . . ?
C7 C6 C8 O4 173.2(9) . . . . ?
C5 C6 C8 O3 178.8(8) . . . . ?
C7 C6 C8 O3 -5.8(14) . . . . ?
Cu1 O5 C9 O6 -5.3(17) . . . . ?
Cu1 O5 C9 C10 173.1(6) . . . . ?
Cu2 O6 C9 O5 4.1(16) . . . . ?
Cu2 O6 C9 C10 -174.3(6) . . . . ?
O5 C9 C10 C11 -175.6(8) . . . . ?
O6 C9 C10 C11 3.0(12) . . . . ?
O5 C9 C10 C15 1.4(12) . . . . ?
O6 C9 C10 C15 179.9(7) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 177.0(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C16 -174.8(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C16 C12 C13 C14 175.0(8) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C25 -179.9(14) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C25 C14 C15 C10 179.9(13) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -176.9(8) . . . . ?
Cu5 O8 C16 O7 -19.4(18) 4 . . . ?
Cu5 O8 C16 C12 173.8(6) 4 . . . ?
Cu5 O7 C16 O8 14.5(18) 3 . . . ?
Cu5 O7 C16 C12 -178.4(6) 3 . . . ?
C11 C12 C16 O8 -14.6(14) . . . . ?
C13 C12 C16 O8 170.6(9) . . . . ?
C11 C12 C16 O7 177.6(8) . . . . ?
C13 C12 C16 O7 2.7(12) . . . . ?
Cu1 O9 C17 O10 -11.3(16) . . . . ?
Cu1 O9 C17 C18 178.7(6) . . . . ?
Cu2 O10 C17 O9 12.3(15) . . . . ?
Cu2 O10 C17 C18 -177.4(6) . . . . ?
O9 C17 C18 C19 -14.8(13) . . . . ?
O10 C17 C18 C19 174.9(7) . . . . ?
O9 C17 C18 C23 172.7(8) . . . . ?
O10 C17 C18 C23 2.4(13) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 -172.5(8) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C24 -179.7(7) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C24 C20 C21 C22 179.8(7) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C27 176.4(12) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C27 C22 C23 C18 -175.9(13) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 172.5(8) . . . . ?
Cu5 O12 C24 O11 5.0(15) 2 . . . ?
Cu5 O12 C24 C20 169.8(6) 2 . . . ?
Cu5 O11 C24 O12 -5.4(12) . . . . ?
Cu5 O11 C24 C20 -173.2(5) . . . . ?
C19 C20 C24 O12 -165.5(9) . . . . ?
C21 C20 C24 O12 14.8(13) . . . . ?
C19 C20 C24 O11 0.5(10) . . . . ?
C21 C20 C24 O11 -179.3(6) . . . . ?
C13 C14 C25 C25 10(5) . . . 5_666 ?
C15 C14 C25 C25 -170(4) . . . 5_666 ?
C13 C14 C25 O14 -145(2) . . . . ?
C15 C14 C25 O14 35(3) . . . . ?
C3 C4 C26 C26 -9(4) . . . 7 ?
C5 C4 C26 C26 176(3) . . . 7 ?
C3 C4 C26 O15 141(4) . . . . ?
C5 C4 C26 O15 -34(5) . . . . ?
C3 C4 C26 O15 -25(2) . . . 7 ?
C5 C4 C26 O15 160(2) . . . 7 ?
C4 C26 O15 C26 -155(5) . . . 7 ?
O15 C26 O15 C26 0.000(19) 7 . . 7 ?
C23 C22 C27 C27 -7(4) . . . 5_565 ?
C21 C22 C27 C27 177(3) . . . 5_565 ?
C23 C22 C27 O16 144(3) . . . . ?
C21 C22 C27 O16 -32(4) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.005 -0.048 0.217 8433 2703 ' '
_platon_squeeze_details          ?


_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.178
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.151

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
