# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1042356'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 Cu4 N10 O31'
_chemical_formula_weight         1483.21

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                   22.877(3)
_cell_length_b                   23.111(3)
_cell_length_c                   18.364(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.399(2)
_cell_angle_gamma                90.00
_cell_volume                     9361(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2885
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.04

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  '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            29263
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.60
_reflns_number_total             10755
_reflns_number_gt                6439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0749P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10755
_refine_ls_number_parameters     402
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.958
_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 0.649068(18) 0.221685(19) 0.55791(2) 0.03071(13) Uani 1 1 d . . .
Cu2 Cu 0.720613(17) 0.304009(18) 0.46079(2) 0.02853(13) Uani 1 1 d . . .
N1 N 0.80909(13) 0.37014(13) 0.81423(17) 0.0381(7) Uani 1 1 d . . .
N2 N 0.90687(13) 0.37745(14) 0.89286(16) 0.0372(7) Uani 1 1 d . . .
N3 N 0.84510(13) 0.45933(13) 0.86592(17) 0.0401(8) Uani 1 1 d . . .
N4 N 0.59607(14) 0.22744(15) 0.62796(19) 0.0436(8) Uani 1 1 d . . .
N5 N 0.64209(13) 0.31474(13) 0.38500(17) 0.0355(7) Uani 1 1 d . . .
O1 O 0.75089(13) 0.44995(14) 0.78887(18) 0.0694(10) Uani 1 1 d . . .
O2 O 0.94174(12) 0.46511(13) 0.94194(17) 0.0617(9) Uani 1 1 d . . .
O3 O 0.87213(14) 0.29255(13) 0.83689(18) 0.0622(9) Uani 1 1 d . . .
O4 O 0.71807(11) 0.25569(12) 0.63610(13) 0.0371(6) Uani 1 1 d . . .
O5 O 0.68619(12) 0.33369(12) 0.56805(15) 0.0466(7) Uani 1 1 d . . .
O6 O 1.07562(11) 0.30110(14) 0.98047(16) 0.0543(8) Uani 1 1 d . . .
O7 O 1.11434(12) 0.33985(14) 0.89259(16) 0.0576(9) Uani 1 1 d . . .
O8 O 0.81934(16) 0.63457(12) 0.90306(19) 0.0692(10) Uani 1 1 d . . .
O9 O 0.74469(11) 0.61597(11) 0.95446(16) 0.0460(7) Uani 1 1 d . . .
O10 O 0.80094(9) 0.27594(9) 0.51526(12) 0.0254(5) Uani 1 1 d . . .
H10 H 0.8187 0.2987 0.5608 0.038 Uiso 1 1 calc R . .
C1 C 0.79890(16) 0.42750(18) 0.8212(2) 0.0403(9) Uani 1 1 d . . .
C2 C 0.90116(16) 0.43571(17) 0.9031(2) 0.0391(9) Uani 1 1 d . . .
C3 C 0.86319(16) 0.34348(17) 0.8471(2) 0.0374(9) Uani 1 1 d . . .
C4 C 0.76147(16) 0.33643(18) 0.7610(2) 0.0415(10) Uani 1 1 d . . .
H4A H 0.7219 0.3489 0.7646 0.050 Uiso 1 1 calc R . .
H4B H 0.7660 0.2957 0.7740 0.050 Uiso 1 1 calc R . .
C5 C 0.76614(18) 0.34507(19) 0.6808(2) 0.0469(10) Uani 1 1 d . . .
H5A H 0.7602 0.3857 0.6676 0.056 Uiso 1 1 calc R . .
H5B H 0.8065 0.3343 0.6782 0.056 Uiso 1 1 calc R . .
C6 C 0.72017(16) 0.30976(17) 0.6249(2) 0.0339(8) Uani 1 1 d . . .
C7 C 0.96574(15) 0.35017(18) 0.9310(2) 0.0424(10) Uani 1 1 d . . .
H7A H 0.9591 0.3100 0.9419 0.051 Uiso 1 1 calc R . .
H7B H 0.9832 0.3697 0.9785 0.051 Uiso 1 1 calc R . .
C8 C 1.00939(17) 0.3533(2) 0.8821(2) 0.0558(12) Uani 1 1 d . . .
H8A H 1.0132 0.3933 0.8680 0.067 Uiso 1 1 calc R . .
H8B H 0.9928 0.3315 0.8361 0.067 Uiso 1 1 calc R . .
C9 C 1.07176(17) 0.32993(18) 0.9208(2) 0.0436(10) Uani 1 1 d . . .
C10 C 0.83681(18) 0.52215(16) 0.8717(2) 0.0423(9) Uani 1 1 d . . .
H10A H 0.8157 0.5373 0.8225 0.051 Uiso 1 1 calc R . .
H10B H 0.8762 0.5407 0.8873 0.051 Uiso 1 1 calc R . .
C11 C 0.80093(19) 0.53662(17) 0.9280(2) 0.0474(10) Uani 1 1 d . . .
H11A H 0.8237 0.5247 0.9781 0.057 Uiso 1 1 calc R . .
H11B H 0.7630 0.5154 0.9150 0.057 Uiso 1 1 calc R . .
C12 C 0.78793(17) 0.60102(17) 0.9280(2) 0.0396(9) Uani 1 1 d . . .
C13 C 0.5869(3) 0.2748(3) 0.6633(4) 0.0868(19) Uani 1 1 d . . .
H13 H 0.6069 0.3085 0.6563 0.104 Uiso 1 1 calc R . .
C14 C 0.5489(3) 0.2765(3) 0.7103(4) 0.099(2) Uani 1 1 d . . .
H14 H 0.5430 0.3114 0.7326 0.119 Uiso 1 1 calc R . .
C15 C 0.52010(19) 0.2289(2) 0.7247(2) 0.0511(11) Uani 1 1 d . . .
C16 C 0.5278(3) 0.1797(2) 0.6870(3) 0.0853(18) Uani 1 1 d . . .
H16 H 0.5074 0.1460 0.6930 0.102 Uiso 1 1 calc R . .
C17 C 0.5660(3) 0.1798(2) 0.6400(3) 0.0815(17) Uani 1 1 d . . .
H17 H 0.5711 0.1457 0.6156 0.098 Uiso 1 1 calc R . .
C18 C 0.59196(18) 0.3295(2) 0.4039(2) 0.0572(13) Uani 1 1 d . . .
H18 H 0.5949 0.3394 0.4539 0.069 Uiso 1 1 calc R . .
C19 C 0.53567(17) 0.3309(2) 0.3526(2) 0.0576(13) Uani 1 1 d . . .
H19 H 0.5016 0.3404 0.3686 0.069 Uiso 1 1 calc R . .
C20 C 0.52984(15) 0.31834(16) 0.2775(2) 0.0367(9) Uani 1 1 d . . .
C21 C 0.58189(19) 0.3036(2) 0.2591(2) 0.0535(12) Uani 1 1 d . . .
H21 H 0.5804 0.2948 0.2092 0.064 Uiso 1 1 calc R . .
C22 C 0.63613(18) 0.3016(2) 0.3128(2) 0.0529(11) Uani 1 1 d . . .
H22 H 0.6705 0.2905 0.2983 0.063 Uiso 1 1 calc R . .
O1W O 0.0000 0.4906(2) 0.7500 0.0927(17) Uani 1 2 d S . .
H1WA H -0.0074 0.5067 0.7270 0.139 Uiso 0.50 1 d PR . .
H1WB H 0.0149 0.5152 0.7842 0.139 Uiso 0.50 1 d PR . .
O2W O 0.11028(17) 0.43179(16) 0.7866(2) 0.0984(14) Uani 1 1 d G . .
H2WA H 0.0740 0.4357 0.7598 0.148 Uiso 1 1 d G . .
H2WB H 0.1179 0.3962 0.7958 0.148 Uiso 1 1 d G . .
O3W O 0.0171(2) 0.55171(18) 0.8859(2) 0.1335(18) Uani 1 1 d GD . .
H3WA H 0.0506 0.5618 0.8862 0.200 Uiso 1 1 d RD . .
H3WB H 0.0187 0.5239 0.9078 0.200 Uiso 1 1 d RD . .
O4W O 0.1936(4) 0.5189(4) 0.8537(4) 0.242(4) Uani 1 1 d DU . .
H4WA H 0.1564 0.5204 0.8306 0.363 Uiso 1 1 d RD . .
H4WB H 0.2039 0.4815 0.8560 0.363 Uiso 1 1 d RD . .
O5W O 0.1316(4) 0.6004(5) 0.9301(6) 0.314(5) Uani 1 1 d DU . .
H5WA H 0.1313 0.6139 0.8904 0.472 Uiso 1 1 d RD . .
H5WB H 0.1415 0.5633 0.9306 0.472 Uiso 1 1 d RD . .
O6W O 0.6893(4) 0.5356(4) 0.0415(5) 0.286(4) Uani 1 1 d DU . .
H6WA H 0.7255 0.5235 0.0580 0.429 Uiso 1 1 d RD . .
H6WB H 0.6896 0.5716 0.0325 0.429 Uiso 1 1 d RD . .


_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 O6 1.963(3) 8_455 ?
Cu1 O10 1.983(2) 7_656 ?
Cu1 O4 1.992(2) . ?
Cu1 N4 1.993(3) . ?
Cu1 O8 2.194(3) 4_646 ?
Cu2 O9 1.942(3) 6_565 ?
Cu2 O10 1.955(2) . ?
Cu2 N5 1.974(3) . ?
Cu2 O10 1.991(2) 7_656 ?
Cu2 O5 2.407(3) . ?
Cu2 Cu2 3.0143(9) 7_656 ?
N1 C1 1.358(5) . ?
N1 C3 1.371(4) . ?
N1 C4 1.478(4) . ?
N2 C3 1.370(4) . ?
N2 C2 1.371(5) . ?
N2 C7 1.484(4) . ?
N3 C1 1.368(5) . ?
N3 C2 1.394(4) . ?
N3 C10 1.472(5) . ?
N4 C13 1.318(6) . ?
N4 C17 1.346(6) . ?
N5 C18 1.329(5) . ?
N5 C22 1.332(5) . ?
O1 C1 1.217(4) . ?
O2 C2 1.217(4) . ?
O3 C3 1.218(4) . ?
O4 C6 1.270(4) . ?
O5 C6 1.252(4) . ?
O6 C9 1.266(4) . ?
O6 Cu1 1.963(3) 8_556 ?
O7 C9 1.240(4) . ?
O8 C12 1.226(5) . ?
O8 Cu1 2.194(3) 4_656 ?
O9 C12 1.261(4) . ?
O9 Cu2 1.942(3) 6_566 ?
O10 Cu1 1.983(2) 7_656 ?
O10 Cu2 1.991(2) 7_656 ?
O10 H10 0.9800 . ?
C4 C5 1.516(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.502(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.517(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.344(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 C15 1.472(7) 2_656 ?
C16 C17 1.382(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(5) . ?
C20 C20 1.467(7) 2_655 ?
C21 C22 1.366(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O1W H1WA 0.5564 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8489 . ?
O3W H3WA 0.7995 . ?
O3W H3WB 0.7540 . ?
O4W H4WA 0.8445 . ?
O4W H4WB 0.8922 . ?
O5W H5WA 0.7916 . ?
O5W H5WB 0.8849 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8496 . ?

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
O6 Cu1 O10 93.06(10) 8_455 7_656 ?
O6 Cu1 O4 171.91(12) 8_455 . ?
O10 Cu1 O4 89.33(9) 7_656 . ?
O6 Cu1 N4 86.27(12) 8_455 . ?
O10 Cu1 N4 174.15(12) 7_656 . ?
O4 Cu1 N4 90.57(12) . . ?
O6 Cu1 O8 97.75(14) 8_455 4_646 ?
O10 Cu1 O8 92.72(10) 7_656 4_646 ?
O4 Cu1 O8 89.85(12) . 4_646 ?
N4 Cu1 O8 93.12(13) . 4_646 ?
O9 Cu2 O10 95.95(10) 6_565 . ?
O9 Cu2 N5 93.31(12) 6_565 . ?
O10 Cu2 N5 163.35(11) . . ?
O9 Cu2 O10 170.98(10) 6_565 7_656 ?
O10 Cu2 O10 80.41(9) . 7_656 ?
N5 Cu2 O10 92.29(11) . 7_656 ?
O9 Cu2 O5 86.40(10) 6_565 . ?
O10 Cu2 O5 98.23(9) . . ?
N5 Cu2 O5 96.14(11) . . ?
O10 Cu2 O5 85.97(9) 7_656 . ?
O9 Cu2 Cu2 136.03(8) 6_565 7_656 ?
O10 Cu2 Cu2 40.65(6) . 7_656 ?
N5 Cu2 Cu2 130.37(9) . 7_656 ?
O10 Cu2 Cu2 39.76(6) 7_656 7_656 ?
O5 Cu2 Cu2 92.66(7) . 7_656 ?
C1 N1 C3 123.7(3) . . ?
C1 N1 C4 117.5(3) . . ?
C3 N1 C4 118.4(3) . . ?
C3 N2 C2 124.5(3) . . ?
C3 N2 C7 118.0(3) . . ?
C2 N2 C7 117.4(3) . . ?
C1 N3 C2 123.2(3) . . ?
C1 N3 C10 118.7(3) . . ?
C2 N3 C10 118.0(3) . . ?
C13 N4 C17 116.3(4) . . ?
C13 N4 Cu1 125.3(3) . . ?
C17 N4 Cu1 118.4(3) . . ?
C18 N5 C22 116.9(3) . . ?
C18 N5 Cu2 122.3(3) . . ?
C22 N5 Cu2 120.4(2) . . ?
C6 O4 Cu1 109.2(2) . . ?
C6 O5 Cu2 106.9(2) . . ?
C9 O6 Cu1 128.2(2) . 8_556 ?
C12 O8 Cu1 129.3(3) . 4_656 ?
C12 O9 Cu2 123.2(3) . 6_566 ?
Cu2 O10 Cu1 106.08(10) . 7_656 ?
Cu2 O10 Cu2 99.59(9) . 7_656 ?
Cu1 O10 Cu2 113.36(11) 7_656 7_656 ?
Cu2 O10 H10 112.3 . . ?
Cu1 O10 H10 112.3 7_656 . ?
Cu2 O10 H10 112.3 7_656 . ?
O1 C1 N1 121.7(4) . . ?
O1 C1 N3 121.1(4) . . ?
N1 C1 N3 117.2(3) . . ?
O2 C2 N2 122.9(3) . . ?
O2 C2 N3 121.9(4) . . ?
N2 C2 N3 115.2(3) . . ?
O3 C3 N2 121.6(3) . . ?
O3 C3 N1 122.4(3) . . ?
N2 C3 N1 116.0(3) . . ?
N1 C4 C5 110.1(3) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O5 C6 O4 121.9(3) . . ?
O5 C6 C5 119.8(4) . . ?
O4 C6 C5 118.3(3) . . ?
N2 C7 C8 111.0(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 113.1(3) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O7 C9 O6 125.3(3) . . ?
O7 C9 C8 119.0(4) . . ?
O6 C9 C8 115.7(3) . . ?
N3 C10 C11 111.7(3) . . ?
N3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.0(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O8 C12 O9 124.7(4) . . ?
O8 C12 C11 119.1(3) . . ?
O9 C12 C11 116.3(4) . . ?
N4 C13 C14 122.8(5) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 116.5(4) . . ?
C14 C15 C15 123.0(3) . 2_656 ?
C16 C15 C15 120.4(3) . 2_656 ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N4 C17 C16 122.7(5) . . ?
N4 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N5 C18 C19 122.7(4) . . ?
N5 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 116.2(3) . . ?
C21 C20 C20 122.9(4) . 2_655 ?
C19 C20 C20 120.9(4) . 2_655 ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N5 C22 C21 123.0(4) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
H1WA O1W H1WB 95.3 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.8 . . ?
H4WA O4W H4WB 106.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.6 . . ?

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
O6 Cu1 N4 C13 -119.4(5) 8_455 . . . ?
O10 Cu1 N4 C13 -35.8(14) 7_656 . . . ?
O4 Cu1 N4 C13 53.2(5) . . . . ?
O8 Cu1 N4 C13 143.0(5) 4_646 . . . ?
O6 Cu1 N4 C17 59.5(4) 8_455 . . . ?
O10 Cu1 N4 C17 143.0(10) 7_656 . . . ?
O4 Cu1 N4 C17 -128.0(4) . . . . ?
O8 Cu1 N4 C17 -38.1(4) 4_646 . . . ?
O9 Cu2 N5 C18 -91.2(3) 6_565 . . . ?
O10 Cu2 N5 C18 145.1(4) . . . . ?
O10 Cu2 N5 C18 81.7(3) 7_656 . . . ?
O5 Cu2 N5 C18 -4.5(3) . . . . ?
Cu2 Cu2 N5 C18 94.3(3) 7_656 . . . ?
O9 Cu2 N5 C22 95.6(3) 6_565 . . . ?
O10 Cu2 N5 C22 -28.1(6) . . . . ?
O10 Cu2 N5 C22 -91.5(3) 7_656 . . . ?
O5 Cu2 N5 C22 -177.6(3) . . . . ?
Cu2 Cu2 N5 C22 -78.9(3) 7_656 . . . ?
O6 Cu1 O4 C6 -28.7(8) 8_455 . . . ?
O10 Cu1 O4 C6 78.6(2) 7_656 . . . ?
N4 Cu1 O4 C6 -95.6(2) . . . . ?
O8 Cu1 O4 C6 171.3(2) 4_646 . . . ?
O9 Cu2 O5 C6 -112.5(2) 6_565 . . . ?
O10 Cu2 O5 C6 -17.0(2) . . . . ?
N5 Cu2 O5 C6 154.6(2) . . . . ?
O10 Cu2 O5 C6 62.7(2) 7_656 . . . ?
Cu2 Cu2 O5 C6 23.5(2) 7_656 . . . ?
O9 Cu2 O10 Cu1 -70.47(12) 6_565 . . 7_656 ?
N5 Cu2 O10 Cu1 52.9(4) . . . 7_656 ?
O10 Cu2 O10 Cu1 117.85(14) 7_656 . . 7_656 ?
O5 Cu2 O10 Cu1 -157.68(10) . . . 7_656 ?
Cu2 Cu2 O10 Cu1 117.85(14) 7_656 . . 7_656 ?
O9 Cu2 O10 Cu2 171.67(11) 6_565 . . 7_656 ?
N5 Cu2 O10 Cu2 -64.9(4) . . . 7_656 ?
O10 Cu2 O10 Cu2 0.0 7_656 . . 7_656 ?
O5 Cu2 O10 Cu2 84.46(10) . . . 7_656 ?
C3 N1 C1 O1 177.3(4) . . . . ?
C4 N1 C1 O1 4.8(6) . . . . ?
C3 N1 C1 N3 -2.4(6) . . . . ?
C4 N1 C1 N3 -174.9(3) . . . . ?
C2 N3 C1 O1 -179.0(4) . . . . ?
C10 N3 C1 O1 -2.8(6) . . . . ?
C2 N3 C1 N1 0.7(6) . . . . ?
C10 N3 C1 N1 177.0(3) . . . . ?
C3 N2 C2 O2 -177.0(4) . . . . ?
C7 N2 C2 O2 -0.4(5) . . . . ?
C3 N2 C2 N3 3.1(5) . . . . ?
C7 N2 C2 N3 179.8(3) . . . . ?
C1 N3 C2 O2 179.1(4) . . . . ?
C10 N3 C2 O2 2.9(6) . . . . ?
C1 N3 C2 N2 -1.0(5) . . . . ?
C10 N3 C2 N2 -177.3(3) . . . . ?
C2 N2 C3 O3 175.8(4) . . . . ?
C7 N2 C3 O3 -0.8(5) . . . . ?
C2 N2 C3 N1 -4.7(5) . . . . ?
C7 N2 C3 N1 178.7(3) . . . . ?
C1 N1 C3 O3 -176.2(4) . . . . ?
C4 N1 C3 O3 -3.8(6) . . . . ?
C1 N1 C3 N2 4.3(5) . . . . ?
C4 N1 C3 N2 176.7(3) . . . . ?
C1 N1 C4 C5 80.5(4) . . . . ?
C3 N1 C4 C5 -92.4(4) . . . . ?
N1 C4 C5 C6 177.7(3) . . . . ?
Cu2 O5 C6 O4 -70.9(4) . . . . ?
Cu2 O5 C6 C5 107.4(3) . . . . ?
Cu1 O4 C6 O5 -6.1(4) . . . . ?
Cu1 O4 C6 C5 175.6(2) . . . . ?
C4 C5 C6 O5 127.7(4) . . . . ?
C4 C5 C6 O4 -53.9(5) . . . . ?
C3 N2 C7 C8 88.9(4) . . . . ?
C2 N2 C7 C8 -88.0(4) . . . . ?
N2 C7 C8 C9 175.8(4) . . . . ?
Cu1 O6 C9 O7 14.8(7) 8_556 . . . ?
Cu1 O6 C9 C8 -165.5(3) 8_556 . . . ?
C7 C8 C9 O7 -166.7(4) . . . . ?
C7 C8 C9 O6 13.5(6) . . . . ?
C1 N3 C10 C11 81.4(4) . . . . ?
C2 N3 C10 C11 -102.1(4) . . . . ?
N3 C10 C11 C12 -174.9(3) . . . . ?
Cu1 O8 C12 O9 36.2(6) 4_656 . . . ?
Cu1 O8 C12 C11 -143.6(3) 4_656 . . . ?
Cu2 O9 C12 O8 -0.4(6) 6_566 . . . ?
Cu2 O9 C12 C11 179.5(3) 6_566 . . . ?
C10 C11 C12 O8 -20.3(6) . . . . ?
C10 C11 C12 O9 159.8(4) . . . . ?
C17 N4 C13 C14 0.0(9) . . . . ?
Cu1 N4 C13 C14 178.9(5) . . . . ?
N4 C13 C14 C15 2.1(11) . . . . ?
C13 C14 C15 C16 -3.6(10) . . . . ?
C13 C14 C15 C15 179.1(6) . . . 2_656 ?
C14 C15 C16 C17 3.1(9) . . . . ?
C15 C15 C16 C17 -179.5(6) 2_656 . . . ?
C13 N4 C17 C16 -0.5(9) . . . . ?
Cu1 N4 C17 C16 -179.4(5) . . . . ?
C15 C16 C17 N4 -1.1(10) . . . . ?
C22 N5 C18 C19 0.7(7) . . . . ?
Cu2 N5 C18 C19 -172.7(4) . . . . ?
N5 C18 C19 C20 -2.0(8) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C18 C19 C20 C20 178.6(4) . . . 2_655 ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C20 C21 C22 -176.9(3) 2_655 . . . ?
C18 N5 C22 C21 1.0(7) . . . . ?
Cu2 N5 C22 C21 174.5(4) . . . . ?
C20 C21 C22 N5 -1.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5WB O4W 0.88 2.32 2.930(13) 126.4 .
O4W H4WA O2W 0.84 2.35 2.821(9) 115.9 .
O3W H3WA O5W 0.80 2.02 2.765(10) 155.0 .
O10 H10 O7 0.98 1.81 2.657(3) 142.3 2_756
O1W H1WB O3W 0.85 2.04 2.804(4) 149.7 .
O1W H1WA O3W 0.56 2.28 2.80(7) 159.4 2_556
O2W H2WB O7 0.85 2.22 2.867(4) 132.6 1_455
O2W H2WA O1W 0.85 2.08 2.786(4) 139.5 .
O10 H10 O7 0.98 1.81 2.657(3) 142.3 2_756
C5 H5B O7 0.97 2.50 3.357(5) 147.7 2_756
C16 H16 O3W 0.93 2.59 3.30(9) 132.6 4_546
C17 H17 O8 0.93 2.63 3.115(6) 113.1 4_646
C18 H18 O5 0.93 2.54 3.208(5) 129.1 .
C21 H21 O3 0.93 2.54 3.183(5) 126.5 7_656
O1W H1WA O3W 0.56 2.28 2.80(7) 159.4 2_556
O1W H1WB O3W 0.85 2.04 2.804(4) 149.7 .
O2W H2WA O1W 0.85 2.08 2.786(4) 139.5 .
O2W H2WB O7 0.85 2.22 2.867(4) 132.6 1_455
O6W H6WB O5 0.85 2.29 3.064(10) 151.4 6_565
O6W H6WB O9 0.85 2.38 2.948(9) 125.0 1_554

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.084

# 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 -0.004 -0.004 -0.016 3765 621 ' '
_platon_squeeze_details          
;
;
