# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1412746'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu2 N8 O23 V2 W4'
_chemical_formula_weight         2061.24

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'
W W -0.8490 6.8722 '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'
V V 0.3005 0.5294 '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                   27.888(3)
_cell_length_b                   15.5043(16)
_cell_length_c                   14.6345(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0380(10)
_cell_angle_gamma                90.00
_cell_volume                     5636.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4443
_cell_measurement_theta_min      2.4503
_cell_measurement_theta_max      28.2236

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    9.272
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_T_max  0.0788
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'

_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  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15694
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4945
_reflns_number_gt                4204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
 During the refinement, all the non-H atoms were refined anisotropically.
 The 'omit -3 50' command was used to omit the weak reflections above 50 degree.
 The highest residue peak is 3.762 eA^3. The deepest hole is -2.464 eA^3. 
 The restraint command ISOR was used to restrain some non-H atoms with NPD
 and/or ADP problems. Restraint command DELU was used to average the thermal
 parameters of atoms with similar environments along the bond for the compound.
 All these restrained commands led to a relatively high restraint value of 287. 
 The detailed restraint commands are as follows:
 ISOR 0.01 O2 O3 O7 O9 N1 N2 N3 N4 C1 C5 C6 C7 C8 C9 C10 C12 C13 C15
 ISOR 0.01 C16 C17 C18 C19 C22 C23 C24 C11 C2 C21 CU1 O1W O2W O3W O4W
 ISOR 0.001 O2 O3 O7 O9 C18 O1 O5 O6 O4 N2 C1 N1 C24 O1W
 DELU 0.001 W3 O1
 DELU 0.001 W3 O4
 DELU 0.001 W3 O6
 DELU 0.001 CU1 N1
 DELU 0.01 C14 C15
 In the final refinement, about 4 solvent water molecules were found from 
 the Fourier maps. However, the TGA curve shows that there are three other 
 3 water molecules, which are adsorbed water molecules based on the elemental 
 analyses and crystallographic analyses (no capacity for water molecules).
 Besides, eight unnormal reflections are directly omitted from the crystal 
 data with "OMIT" commands, due to their unusual high "Delta(F^2)/esd" values 
 and their resolution (A) values are larger than 4. The omitted reflections are
 as follows:
 OMIT -4 2 3
 OMIT 1 3 1
 OMIT -3 3 2
 OMIT -2 0 2
 OMIT -4 2 1
 OMIT 1 1 2
 OMIT -2 2 1
 OMIT 2 0 2
;

_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)+(0.0700P)²+350.7640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     414
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
W1 W 0.27688(3) 0.19927(5) 0.66350(6) 0.0168(2) Uani 0.50 1 d P . .
V1 V 0.27688(3) 0.19927(5) 0.66350(6) 0.0168(2) Uani 0.50 1 d P . .
W2 W 0.20126(3) 0.12401(5) 0.43925(6) 0.0153(2) Uani 0.50 1 d P . .
V2 V 0.20126(3) 0.12401(5) 0.43925(6) 0.0153(2) Uani 0.50 1 d P . .
W3 W 0.17674(2) 0.31410(4) 0.50213(4) 0.02444(18) Uani 1 1 d U . .
Cu1 Cu 0.34933(6) 0.35661(11) 0.83294(12) 0.0255(4) Uani 1 1 d U . .
O1 O 0.1510(4) 0.2014(6) 0.4484(8) 0.0318(12) Uani 1 1 d U . .
O2 O 0.2109(3) 0.2636(6) 0.6336(6) 0.0197(18) Uani 1 1 d U . .
O3 O 0.2500 0.2500 0.5000 0.016(2) Uani 1 2 d SU . .
O4 O 0.2283(4) 0.4037(6) 0.5466(7) 0.0296(13) Uani 1 1 d U . .
O5 O 0.1675(4) 0.3388(6) 0.3649(7) 0.0229(19) Uani 1 1 d U . .
O6 O 0.1201(4) 0.3601(6) 0.5002(7) 0.0244(13) Uani 1 1 d U . .
O7 O 0.3096(3) 0.3151(6) 0.6858(7) 0.0226(19) Uani 1 1 d U . .
O8 O 0.2975(4) 0.1677(7) 0.7840(7) 0.030(2) Uani 1 1 d . . .
O9 O 0.2319(4) 0.1113(6) 0.5836(7) 0.0232(19) Uani 1 1 d U . .
O10 O 0.1657(4) 0.0348(6) 0.3942(7) 0.032(2) Uani 1 1 d . . .
N1 N 0.3824(5) 0.4817(8) 0.8493(9) 0.0352(15) Uani 1 1 d U . .
N2 N 0.4198(5) 0.3250(8) 0.8407(9) 0.029(3) Uani 1 1 d U . .
N3 N 0.3667(5) 0.3011(7) 0.9746(8) 0.027(3) Uani 1 1 d U . .
N4 N 0.2840(5) 0.3925(8) 0.8410(8) 0.025(2) Uani 1 1 d U . .
C1 C 0.3638(6) 0.5593(9) 0.8563(10) 0.026(3) Uani 1 1 d U . .
H1A H 0.3296 0.5639 0.8520 0.031 Uiso 1 1 calc R . .
C2 C 0.3939(6) 0.6333(10) 0.8696(11) 0.034(3) Uani 1 1 d U . .
H2A H 0.3794 0.6862 0.8741 0.040 Uiso 1 1 calc R . .
C3 C 0.4439(6) 0.6310(11) 0.8764(10) 0.037(4) Uani 1 1 d . . .
H3A H 0.4635 0.6813 0.8846 0.044 Uiso 1 1 calc R . .
C4 C 0.4654(6) 0.5493(11) 0.8706(10) 0.033(3) Uani 1 1 d . . .
C5 C 0.4336(5) 0.4770(9) 0.8595(9) 0.024(3) Uani 1 1 d U . .
C6 C 0.5193(6) 0.5364(11) 0.8822(11) 0.036(4) Uani 1 1 d U . .
H6A H 0.5411 0.5841 0.8900 0.043 Uiso 1 1 calc R . .
C7 C 0.4535(5) 0.3927(9) 0.8549(9) 0.027(3) Uani 1 1 d U . .
C8 C 0.5384(6) 0.4576(12) 0.8820(11) 0.040(4) Uani 1 1 d U . .
H8A H 0.5731 0.4514 0.8893 0.048 Uiso 1 1 calc R . .
C9 C 0.5064(5) 0.3822(10) 0.8706(9) 0.027(3) Uani 1 1 d U . .
C10 C 0.5250(6) 0.2965(11) 0.8723(11) 0.039(4) Uani 1 1 d U . .
H10A H 0.5601 0.2859 0.8837 0.046 Uiso 1 1 calc R . .
C11 C 0.4902(6) 0.2306(12) 0.8569(12) 0.040(4) Uani 1 1 d U . .
H11A H 0.5014 0.1741 0.8575 0.048 Uiso 1 1 calc R . .
C12 C 0.4378(6) 0.2467(10) 0.8403(11) 0.035(3) Uani 1 1 d U . .
H12A H 0.4146 0.2003 0.8283 0.042 Uiso 1 1 calc R . .
C13 C 0.4064(6) 0.2512(10) 1.0377(11) 0.037(4) Uani 1 1 d U . .
H13A H 0.4327 0.2346 1.0187 0.044 Uiso 1 1 calc R . .
C14 C 0.4108(7) 0.2223(10) 1.1312(11) 0.039(4) Uani 1 1 d U . .
H14A H 0.4395 0.1873 1.1728 0.047 Uiso 1 1 calc R . .
C15 C 0.3747(7) 0.2442(11) 1.1611(12) 0.042(4) Uani 1 1 d U . .
H15A H 0.3786 0.2253 1.2245 0.050 Uiso 1 1 calc R . .
C16 C 0.3288(6) 0.2973(9) 1.0973(10) 0.031(3) Uani 1 1 d U . .
C17 C 0.3284(6) 0.3228(9) 1.0042(10) 0.025(3) Uani 1 1 d U . .
C18 C 0.2844(5) 0.3721(8) 0.9332(10) 0.023(3) Uani 1 1 d U . .
C19 C 0.2870(7) 0.3220(10) 1.1208(12) 0.037(4) Uani 1 1 d U . .
H19A H 0.2876 0.3054 1.1824 0.045 Uiso 1 1 calc R . .
C20 C 0.2462(6) 0.3699(10) 1.0528(11) 0.034(3) Uani 1 1 d . . .
H20A H 0.2196 0.3878 1.0700 0.040 Uiso 1 1 calc R . .
C21 C 0.2419(6) 0.3946(9) 0.9561(10) 0.027(3) Uani 1 1 d U . .
C22 C 0.1974(6) 0.4392(9) 0.8794(10) 0.026(3) Uani 1 1 d U . .
H22A H 0.1686 0.4559 0.8911 0.032 Uiso 1 1 calc R . .
C23 C 0.1974(6) 0.4577(9) 0.7855(11) 0.031(3) Uani 1 1 d U . .
H23A H 0.1682 0.4860 0.7340 0.037 Uiso 1 1 calc R . .
C24 C 0.2409(5) 0.4335(9) 0.7696(10) 0.024(3) Uani 1 1 d U . .
H24A H 0.2401 0.4462 0.7069 0.029 Uiso 1 1 calc R . .
O1W O 0.4542(8) 0.0005(14) 0.8159(16) 0.037(5) Uani 0.50 1 d PU . .
O2W O 0.0658(8) 0.4953(14) 0.3887(15) 0.036(5) Uani 0.50 1 d PU . .
O3W O 0.4522(8) 0.8365(14) 0.8995(16) 0.036(5) Uani 0.50 1 d PU . .
O4W O 0.3997(9) 0.0788(16) 0.9103(17) 0.045(6) Uani 0.50 1 d PU . .


_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
W1 O8 1.661(9) . ?
W1 O9 1.863(9) . ?
W1 O5 1.875(9) 7_556 ?
W1 O2 1.960(8) . ?
W1 O7 1.974(9) . ?
W1 O3 2.2968(8) . ?
W1 W2 3.2073(11) . ?
W1 W3 3.2317(10) 7_556 ?
W2 O10 1.654(10) . ?
W2 O1 1.894(10) . ?
W2 O9 1.895(9) . ?
W2 O4 1.928(10) 7_556 ?
W2 O7 1.956(9) 7_556 ?
W2 O3 2.3140(8) . ?
W3 O6 1.721(9) . ?
W3 O2 1.886(8) . ?
W3 O4 1.889(10) . ?
W3 O1 1.917(10) . ?
W3 O5 1.943(9) . ?
W3 O3 2.2850(6) . ?
W3 W1 3.2316(10) 7_556 ?
Cu1 N4 1.960(12) . ?
Cu1 N2 1.977(12) . ?
Cu1 O7 2.027(9) . ?
Cu1 N3 2.088(12) . ?
Cu1 N1 2.115(13) . ?
O3 W3 2.2851(6) 7_556 ?
O3 V1 2.2968(8) 7_556 ?
O3 W1 2.2968(8) 7_556 ?
O3 V2 2.3140(8) 7_556 ?
O3 W2 2.3140(8) 7_556 ?
O4 V2 1.928(10) 7_556 ?
O4 W2 1.928(10) 7_556 ?
O5 V1 1.875(9) 7_556 ?
O5 W1 1.875(9) 7_556 ?
O7 V2 1.956(9) 7_556 ?
O7 W2 1.956(9) 7_556 ?
N1 C1 1.332(18) . ?
N1 C5 1.369(18) . ?
N2 C12 1.315(19) . ?
N2 C7 1.361(19) . ?
N3 C13 1.323(18) . ?
N3 C17 1.364(18) . ?
N4 C24 1.341(17) . ?
N4 C18 1.380(17) . ?
C1 C2 1.38(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(2) . ?
C4 C6 1.45(2) . ?
C5 C7 1.433(19) . ?
C6 C8 1.33(2) . ?
C6 H6A 0.9300 . ?
C7 C9 1.395(19) . ?
C8 C9 1.43(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.42(2) . ?
C10 C11 1.36(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.39(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.31(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.45(2) . ?
C15 H15A 0.9300 . ?
C16 C19 1.41(2) . ?
C16 C17 1.413(19) . ?
C17 C18 1.418(18) . ?
C18 C21 1.415(19) . ?
C19 C20 1.34(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.417(19) . ?
C20 H20A 0.9300 . ?
C21 C22 1.42(2) . ?
C22 C23 1.403(19) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(19) . ?
C23 H23A 0.9300 . ?
C24 H24A 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
O8 W1 O9 105.1(4) . . ?
O8 W1 O5 102.7(4) . 7_556 ?
O9 W1 O5 91.1(4) . 7_556 ?
O8 W1 O2 102.9(4) . . ?
O9 W1 O2 86.3(4) . . ?
O5 W1 O2 154.0(4) 7_556 . ?
O8 W1 O7 100.5(4) . . ?
O9 W1 O7 154.1(4) . . ?
O5 W1 O7 87.5(4) 7_556 . ?
O2 W1 O7 83.8(4) . . ?
O8 W1 O3 177.0(4) . . ?
O9 W1 O3 77.8(3) . . ?
O5 W1 O3 77.8(3) 7_556 . ?
O2 W1 O3 76.4(2) . . ?
O7 W1 O3 76.6(3) . . ?
O8 W1 W2 136.8(4) . . ?
O9 W1 W2 31.7(3) . . ?
O5 W1 W2 83.3(3) 7_556 . ?
O2 W1 W2 80.9(2) . . ?
O7 W1 W2 122.7(3) . . ?
O3 W1 W2 46.15(2) . . ?
O8 W1 W3 135.5(3) . 7_556 ?
O9 W1 W3 82.4(3) . 7_556 ?
O5 W1 W3 32.8(3) 7_556 7_556 ?
O2 W1 W3 121.4(2) . 7_556 ?
O7 W1 W3 82.5(3) . 7_556 ?
O3 W1 W3 44.999(17) . 7_556 ?
W2 W1 W3 60.68(2) . 7_556 ?
O10 W2 O1 103.2(5) . . ?
O10 W2 O9 104.0(4) . . ?
O1 W2 O9 87.7(4) . . ?
O10 W2 O4 104.7(5) . 7_556 ?
O1 W2 O4 152.1(4) . 7_556 ?
O9 W2 O4 86.4(4) . 7_556 ?
O10 W2 O7 102.7(4) . 7_556 ?
O1 W2 O7 87.4(4) . 7_556 ?
O9 W2 O7 153.2(4) . 7_556 ?
O4 W2 O7 85.7(4) 7_556 7_556 ?
O10 W2 O3 179.1(4) . . ?
O1 W2 O3 76.3(3) . . ?
O9 W2 O3 76.8(3) . . ?
O4 W2 O3 75.8(3) 7_556 . ?
O7 W2 O3 76.5(3) 7_556 . ?
O10 W2 W1 135.1(3) . . ?
O1 W2 W1 82.0(3) . . ?
O9 W2 W1 31.1(3) . . ?
O4 W2 W1 78.9(3) 7_556 . ?
O7 W2 W1 122.1(3) 7_556 . ?
O3 W2 W1 45.705(19) . . ?
O6 W3 O2 102.9(4) . . ?
O6 W3 O4 104.5(4) . . ?
O2 W3 O4 90.1(4) . . ?
O6 W3 O1 101.7(4) . . ?
O2 W3 O1 87.8(4) . . ?
O4 W3 O1 153.6(4) . . ?
O6 W3 O5 102.2(4) . . ?
O2 W3 O5 154.8(4) . . ?
O4 W3 O5 86.2(4) . . ?
O1 W3 O5 84.6(4) . . ?
O6 W3 O3 178.0(3) . . ?
O2 W3 O3 78.1(3) . . ?
O4 W3 O3 77.2(3) . . ?
O1 W3 O3 76.6(3) . . ?
O5 W3 O3 76.8(3) . . ?
O6 W3 W1 133.7(3) . 7_556 ?
O2 W3 W1 123.4(3) . 7_556 ?
O4 W3 W1 78.7(3) . 7_556 ?
O1 W3 W1 80.6(3) . 7_556 ?
O5 W3 W1 31.5(3) . 7_556 ?
O3 W3 W1 45.294(17) . 7_556 ?
N4 Cu1 N2 173.6(5) . . ?
N4 Cu1 O7 94.6(4) . . ?
N2 Cu1 O7 91.8(4) . . ?
N4 Cu1 N3 81.9(5) . . ?
N2 Cu1 N3 93.7(5) . . ?
O7 Cu1 N3 133.8(4) . . ?
N4 Cu1 N1 95.9(5) . . ?
N2 Cu1 N1 81.3(5) . . ?
O7 Cu1 N1 114.3(4) . . ?
N3 Cu1 N1 111.9(5) . . ?
W2 O1 W3 117.1(5) . . ?
W3 O2 W1 115.2(4) . . ?
W3 O3 W3 180.0 . 7_556 ?
W3 O3 V1 89.71(2) . 7_556 ?
W3 O3 V1 90.29(2) 7_556 7_556 ?
W3 O3 W1 89.71(2) . 7_556 ?
W3 O3 W1 90.29(2) 7_556 7_556 ?
V1 O3 W1 0.000(18) 7_556 7_556 ?
W3 O3 W1 90.29(2) . . ?
W3 O3 W1 89.71(2) 7_556 . ?
V1 O3 W1 180.00(4) 7_556 . ?
W1 O3 W1 180.00(4) 7_556 . ?
W3 O3 V2 90.02(3) . 7_556 ?
W3 O3 V2 89.98(3) 7_556 7_556 ?
V1 O3 V2 88.15(3) 7_556 7_556 ?
W1 O3 V2 88.15(3) 7_556 7_556 ?
W1 O3 V2 91.85(3) . 7_556 ?
W3 O3 W2 90.02(3) . 7_556 ?
W3 O3 W2 89.98(3) 7_556 7_556 ?
V1 O3 W2 88.15(3) 7_556 7_556 ?
W1 O3 W2 88.15(3) 7_556 7_556 ?
W1 O3 W2 91.85(3) . 7_556 ?
V2 O3 W2 0.00(5) 7_556 7_556 ?
W3 O3 W2 89.98(3) . . ?
W3 O3 W2 90.02(3) 7_556 . ?
V1 O3 W2 91.85(3) 7_556 . ?
W1 O3 W2 91.85(3) 7_556 . ?
W1 O3 W2 88.15(3) . . ?
V2 O3 W2 180.0 7_556 . ?
W2 O3 W2 180.0 7_556 . ?
W3 O4 V2 116.9(5) . 7_556 ?
W3 O4 W2 116.9(5) . 7_556 ?
V2 O4 W2 0.00(6) 7_556 7_556 ?
V1 O5 W1 0.00(6) 7_556 7_556 ?
V1 O5 W3 115.6(4) 7_556 . ?
W1 O5 W3 115.6(4) 7_556 . ?
V2 O7 W2 0.00(2) 7_556 7_556 ?
V2 O7 W1 114.9(4) 7_556 . ?
W2 O7 W1 114.9(4) 7_556 . ?
V2 O7 Cu1 128.2(5) 7_556 . ?
W2 O7 Cu1 128.2(5) 7_556 . ?
W1 O7 Cu1 116.9(4) . . ?
W1 O9 W2 117.2(5) . . ?
C1 N1 C5 117.6(13) . . ?
C1 N1 Cu1 132.2(10) . . ?
C5 N1 Cu1 110.1(10) . . ?
C12 N2 C7 118.2(13) . . ?
C12 N2 Cu1 126.9(11) . . ?
C7 N2 Cu1 114.7(9) . . ?
C13 N3 C17 116.7(13) . . ?
C13 N3 Cu1 132.6(11) . . ?
C17 N3 Cu1 110.7(9) . . ?
C24 N4 C18 118.5(12) . . ?
C24 N4 Cu1 128.0(9) . . ?
C18 N4 Cu1 113.5(9) . . ?
N1 C1 C2 121.8(13) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 121.9(15) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 118.0(15) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C5 C4 C3 117.4(13) . . ?
C5 C4 C6 118.3(15) . . ?
C3 C4 C6 124.2(15) . . ?
N1 C5 C4 123.2(13) . . ?
N1 C5 C7 116.8(13) . . ?
C4 C5 C7 120.0(13) . . ?
C8 C6 C4 121.4(15) . . ?
C8 C6 H6A 119.3 . . ?
C4 C6 H6A 119.3 . . ?
N2 C7 C9 122.8(13) . . ?
N2 C7 C5 117.1(12) . . ?
C9 C7 C5 120.0(14) . . ?
C6 C8 C9 121.3(14) . . ?
C6 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C7 C9 C10 117.5(14) . . ?
C7 C9 C8 118.7(14) . . ?
C10 C9 C8 123.8(14) . . ?
C11 C10 C9 118.1(14) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 120.7(16) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
N2 C12 C11 122.6(15) . . ?
N2 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
N3 C13 C14 123.1(15) . . ?
N3 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C15 C14 C13 120.5(15) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 121.2(15) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C19 C16 C17 121.0(14) . . ?
C19 C16 C15 125.6(14) . . ?
C17 C16 C15 113.4(14) . . ?
N3 C17 C16 125.0(13) . . ?
N3 C17 C18 116.1(12) . . ?
C16 C17 C18 118.8(13) . . ?
N4 C18 C21 122.6(12) . . ?
N4 C18 C17 117.4(12) . . ?
C21 C18 C17 119.9(12) . . ?
C20 C19 C16 119.0(14) . . ?
C20 C19 H19A 120.5 . . ?
C16 C19 H19A 120.5 . . ?
C19 C20 C21 123.3(15) . . ?
C19 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C18 C21 C20 118.0(13) . . ?
C18 C21 C22 117.3(12) . . ?
C20 C21 C22 124.7(13) . . ?
C23 C22 C21 119.0(13) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C24 C23 C22 119.9(14) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
N4 C24 C23 122.7(13) . . ?
N4 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.762
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.273
