# 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. 
# 
#######################################################################

data_DT-BPY
_database_code_depnum_ccdc_archive 'CCDC 1443253'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H54 Cl2 Cu4 N12 O35 W10'
_chemical_formula_weight         3666.71

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/m

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

_cell_length_a                   20.0634(15)
_cell_length_b                   17.3159(12)
_cell_length_c                   15.642(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.2110(10)
_cell_angle_gamma                90.00
_cell_volume                     4494.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6138
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    13.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1363
_exptl_absorpt_correction_T_max  0.1689
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            16005
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.43
_reflns_number_total             5238
_reflns_number_gt                3831
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0552P)²+64.3400P] 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         5238
_refine_ls_number_parameters     307
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.098
_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
W1 W 0.65236(3) 0.5000 0.50895(4) 0.02060(14) Uani 1 2 d S . .
W2 W 0.74094(4) 0.5000 0.76044(5) 0.02686(16) Uani 1 2 d S . .
W3 W 0.60809(2) 0.63364(2) 0.61634(3) 0.02047(12) Uani 1 1 d . . .
W4 W 0.56357(4) 0.5000 0.72392(4) 0.02276(15) Uani 1 2 d S . .
Cu1 Cu 0.27654(11) 0.5000 0.80102(14) 0.0210(4) Uani 1 2 d S . .
Cu2 Cu 0.47161(11) 1.0000 0.55227(14) 0.0236(4) Uani 1 2 d S . .
O1 O 0.5000 0.6279(5) 0.5000 0.023(2) Uani 1 2 d S . .
O2 O 0.4580(5) 0.5000 0.6042(7) 0.022(2) Uani 1 2 d S . .
O3 O 0.6097(5) 0.5000 0.6199(7) 0.020(2) Uani 1 2 d S . .
O4 O 0.8388(6) 0.5000 0.8658(9) 0.041(3) Uani 1 2 d S . .
O5 O 0.6428(4) 0.6077(4) 0.5281(5) 0.0222(14) Uani 1 1 d . . .
O6 O 0.6800(6) 0.5000 0.8194(7) 0.024(2) Uani 1 2 d S . .
O7 O 0.5711(4) 0.6078(4) 0.7019(5) 0.0231(15) Uani 1 1 d . . .
O8 O 0.6193(4) 0.7320(4) 0.6293(6) 0.0291(17) Uani 1 1 d . . .
O9 O 0.7148(4) 0.6081(4) 0.7316(5) 0.0265(16) Uani 1 1 d . . .
O10 O 0.7507(6) 0.5000 0.6461(8) 0.026(2) Uani 1 2 d S . .
O11 O 0.5428(7) 0.5000 0.8167(8) 0.033(3) Uani 1 2 d S . .
O12 O 0.6977(6) 0.5000 0.4440(8) 0.029(2) Uani 1 2 d S . .
C1 C 0.2607(10) 0.6312(12) 0.6753(18) 0.118(10) Uani 1 1 d . . .
H1A H 0.2054 0.6242 0.6490 0.141 Uiso 1 1 calc R . .
C2 C 0.2819(11) 0.6918(12) 0.6374(18) 0.117(8) Uani 1 1 d U . .
H2A H 0.2412 0.7232 0.5833 0.141 Uiso 1 1 calc R . .
C3 C 0.3609(7) 0.7068(7) 0.6773(10) 0.040(3) Uani 1 1 d . . .
C4 C 0.4141(8) 0.6547(7) 0.7452(11) 0.043(3) Uani 1 1 d . . .
H4A H 0.4698 0.6588 0.7719 0.051 Uiso 1 1 calc R . .
C5 C 0.3858(8) 0.5954(7) 0.7748(12) 0.054(4) Uani 1 1 d . . .
H5A H 0.4245 0.5592 0.8226 0.065 Uiso 1 1 calc R . .
C6 C 0.3720(12) 0.9021(3) 0.5871(18) 0.124(8) Uani 1 1 d U . .
H6A H 0.3398 0.9474 0.5643 0.148 Uiso 1 1 calc RD . .
C7 C 0.3460(11) 0.8411(11) 0.617(2) 0.119(7) Uani 1 1 d U . .
H7A H 0.2986 0.8459 0.6163 0.143 Uiso 1 1 calc R . .
C8 C 0.3877(8) 0.7739(8) 0.6467(12) 0.052(4) Uani 1 1 d . . .
C9 C 0.4498(7) 0.7724(6) 0.6357(9) 0.034(3) Uani 1 1 d . . .
H9A H 0.4788 0.7257 0.6480 0.040 Uiso 1 1 calc R . .
C10 C 0.4717(7) 0.8380(6) 0.6067(10) 0.037(3) Uani 1 1 d . . .
H10A H 0.5161 0.8346 0.6007 0.045 Uiso 1 1 calc R . .
C11 C 0.3129(14) 0.5983(10) 0.9729(14) 0.126(8) Uani 1 1 d U . .
H11A H 0.3556 0.5626 1.0119 0.151 Uiso 1 1 calc R . .
C12 C 0.3106(17) 0.6645(13) 1.0243(16) 0.150(10) Uani 1 1 d U . .
H12A H 0.3520 0.6728 1.0952 0.180 Uiso 1 1 calc R . .
C13 C 0.2517(9) 0.7144(6) 0.9745(9) 0.043(3) Uani 1 1 d . . .
C14 C 0.1949(12) 0.6983(12) 0.8764(15) 0.119(10) Uani 1 1 d . . .
H14A H 0.1489 0.7306 0.8373 0.143 Uiso 1 1 calc R . .
C15 C 0.2041(11) 0.6328(11) 0.8317(15) 0.119(10) Uani 1 1 d . . .
H15A H 0.1646 0.6236 0.7604 0.143 Uiso 1 1 calc R . .
N1 N 0.3123(6) 0.5840(4) 0.7442(7) 0.0253(19) Uani 1 1 d . . .
N2 N 0.4356(6) 0.9035(6) 0.5875(9) 0.049(3) Uani 1 1 d . . .
N3 N 0.2623(7) 0.5841(5) 0.8801(7) 0.035(2) Uani 1 1 d . . .
Cl1 Cl 0.6226(8) 1.0000 0.6476(9) 0.150(5) Uani 1 2 d S . .
O1W O 0.459(3) 0.5000 1.003(3) 0.119(16) Uani 0.50 2 d SP . .
O2W O 0.8834(18) 0.6927(17) 0.909(3) 0.134(13) Uani 0.50 1 d 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
W1 O12 1.704(9) . ?
W1 O2 1.905(9) 5_666 ?
W1 O5 1.915(6) . ?
W1 O5 1.915(6) 6_565 ?
W1 O10 1.933(10) . ?
W1 O3 2.326(9) . ?
W2 O4 1.713(11) . ?
W2 O6 1.901(10) . ?
W2 O10 1.905(10) . ?
W2 O9 1.928(7) 6_565 ?
W2 O9 1.928(7) . ?
W2 O3 2.293(9) . ?
W3 O8 1.716(7) . ?
W3 O1 1.8939(7) . ?
W3 O7 1.913(6) . ?
W3 O5 1.916(6) . ?
W3 O9 1.921(7) . ?
W3 O3 2.3146(5) . ?
W4 O11 1.719(9) . ?
W4 O2 1.880(9) . ?
W4 O7 1.919(7) . ?
W4 O7 1.919(7) 6_565 ?
W4 O6 1.940(10) . ?
W4 O3 2.281(9) . ?
Cu1 N3 2.031(8) . ?
Cu1 N3 2.031(8) 6_565 ?
Cu1 N1 2.034(8) . ?
Cu1 N1 2.034(8) 6_565 ?
Cu1 Cl1 2.639(14) 3_445 ?
Cu2 N2 2.018(9) 6_575 ?
Cu2 N2 2.018(9) . ?
Cu2 Cu2 2.463(3) 5_676 ?
Cu2 Cl1 2.515(13) . ?
Cu2 Cl1 2.589(12) 5_676 ?
O1 W3 1.8939(7) 2_656 ?
O2 W1 1.905(9) 5_666 ?
O3 W3 2.3146(5) 6_565 ?
C1 N1 1.283(17) . ?
C1 C2 1.386(19) . ?
C2 C3 1.36(2) . ?
C3 C4 1.343(16) . ?
C3 C8 1.469(15) . ?
C4 C5 1.374(16) . ?
C5 N1 1.285(15) . ?
C6 N2 1.272(18) . ?
C6 C7 1.371(19) . ?
C7 C8 1.35(2) . ?
C8 C9 1.351(15) . ?
C9 C10 1.383(15) . ?
C10 N2 1.287(15) . ?
C11 N3 1.242(19) . ?
C11 C12 1.42(2) . ?
C12 C13 1.31(2) . ?
C13 C14 1.33(2) . ?
C13 C13 1.49(2) 7_567 ?
C14 C15 1.40(2) . ?
C15 N3 1.286(18) . ?
Cl1 Cu2 2.589(12) 5_676 ?
Cl1 Cu1 2.639(14) 3 ?
O1W O1W 1.70(8) 5_667 ?

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
O12 W1 O2 100.2(5) . 5_666 ?
O12 W1 O5 103.16(19) . . ?
O2 W1 O5 88.8(2) 5_666 . ?
O12 W1 O5 103.16(19) . 6_565 ?
O2 W1 O5 88.8(2) 5_666 6_565 ?
O5 W1 O5 153.6(4) . 6_565 ?
O12 W1 O10 96.2(5) . . ?
O2 W1 O10 163.6(4) 5_666 . ?
O5 W1 O10 87.5(2) . . ?
O5 W1 O10 87.5(2) 6_565 . ?
O12 W1 O3 171.5(4) . . ?
O2 W1 O3 88.3(3) 5_666 . ?
O5 W1 O3 76.82(19) . . ?
O5 W1 O3 76.82(19) 6_565 . ?
O10 W1 O3 75.3(4) . . ?
O4 W2 O6 103.6(5) . . ?
O4 W2 O10 103.6(5) . . ?
O6 W2 O10 152.8(4) . . ?
O4 W2 O9 103.8(2) . 6_565 ?
O6 W2 O9 87.1(2) . 6_565 ?
O10 W2 O9 86.4(2) . 6_565 ?
O4 W2 O9 103.8(2) . . ?
O6 W2 O9 87.1(2) . . ?
O10 W2 O9 86.4(2) . . ?
O9 W2 O9 152.3(4) 6_565 . ?
O4 W2 O3 179.8(5) . . ?
O6 W2 O3 76.1(4) . . ?
O10 W2 O3 76.6(4) . . ?
O9 W2 O3 76.2(2) 6_565 . ?
O9 W2 O3 76.2(2) . . ?
O8 W3 O1 99.7(4) . . ?
O8 W3 O7 103.0(3) . . ?
O1 W3 O7 88.6(2) . . ?
O8 W3 O5 104.0(3) . . ?
O1 W3 O5 88.8(2) . . ?
O7 W3 O5 152.9(3) . . ?
O8 W3 O9 96.6(3) . . ?
O1 W3 O9 163.7(4) . . ?
O7 W3 O9 87.5(3) . . ?
O5 W3 O9 87.5(3) . . ?
O8 W3 O3 172.3(3) . . ?
O1 W3 O3 87.9(4) . . ?
O7 W3 O3 75.8(3) . . ?
O5 W3 O3 77.1(3) . . ?
O9 W3 O3 75.8(3) . . ?
O11 W4 O2 99.7(5) . . ?
O11 W4 O7 103.41(19) . . ?
O2 W4 O7 88.8(2) . . ?
O11 W4 O7 103.41(19) . 6_565 ?
O2 W4 O7 88.8(2) . 6_565 ?
O7 W4 O7 153.1(4) . 6_565 ?
O11 W4 O6 96.2(5) . . ?
O2 W4 O6 164.1(4) . . ?
O7 W4 O6 87.5(2) . . ?
O7 W4 O6 87.5(2) 6_565 . ?
O11 W4 O3 171.9(4) . . ?
O2 W4 O3 88.4(4) . . ?
O7 W4 O3 76.57(19) . . ?
O7 W4 O3 76.57(19) 6_565 . ?
O6 W4 O3 75.7(4) . . ?
N3 Cu1 N3 91.6(5) . 6_565 ?
N3 Cu1 N1 87.6(3) . . ?
N3 Cu1 N1 169.5(4) 6_565 . ?
N3 Cu1 N1 169.5(4) . 6_565 ?
N3 Cu1 N1 87.6(3) 6_565 6_565 ?
N1 Cu1 N1 91.3(5) . 6_565 ?
N3 Cu1 Cl1 93.5(3) . 3_445 ?
N3 Cu1 Cl1 93.5(3) 6_565 3_445 ?
N1 Cu1 Cl1 97.0(3) . 3_445 ?
N1 Cu1 Cl1 97.0(3) 6_565 3_445 ?
N2 Cu2 N2 111.9(6) 6_575 . ?
N2 Cu2 Cu2 123.5(3) 6_575 5_676 ?
N2 Cu2 Cu2 123.5(3) . 5_676 ?
N2 Cu2 Cl1 109.6(3) 6_575 . ?
N2 Cu2 Cl1 109.6(3) . . ?
Cu2 Cu2 Cl1 62.7(2) 5_676 . ?
N2 Cu2 Cl1 101.5(4) 6_575 5_676 ?
N2 Cu2 Cl1 101.5(4) . 5_676 ?
Cu2 Cu2 Cl1 59.7(2) 5_676 5_676 ?
Cl1 Cu2 Cl1 122.3(3) . 5_676 ?
W3 O1 W3 174.0(6) 2_656 . ?
W4 O2 W1 174.7(5) . 5_666 ?
W4 O3 W2 91.3(3) . . ?
W4 O3 W3 90.6(2) . 6_565 ?
W2 O3 W3 90.9(2) . 6_565 ?
W4 O3 W3 90.6(2) . . ?
W2 O3 W3 90.9(2) . . ?
W3 O3 W3 177.7(5) 6_565 . ?
W4 O3 W1 178.1(4) . . ?
W2 O3 W1 90.6(3) . . ?
W3 O3 W1 89.3(2) 6_565 . ?
W3 O3 W1 89.3(2) . . ?
W1 O5 W3 116.8(3) . . ?
W2 O6 W4 116.8(5) . . ?
W3 O7 W4 117.0(3) . . ?
W3 O9 W2 117.1(3) . . ?
W2 O10 W1 117.5(5) . . ?
N1 C1 C2 123.0(15) . . ?
C3 C2 C1 120.4(15) . . ?
C4 C3 C2 116.0(11) . . ?
C4 C3 C8 121.0(11) . . ?
C2 C3 C8 123.0(12) . . ?
C3 C4 C5 118.2(12) . . ?
N1 C5 C4 126.5(12) . . ?
N2 C6 C7 125.8(12) . . ?
C8 C7 C6 120.0(13) . . ?
C9 C8 C7 114.1(11) . . ?
C9 C8 C3 124.0(11) . . ?
C7 C8 C3 121.6(11) . . ?
C8 C9 C10 120.8(11) . . ?
N2 C10 C9 124.0(11) . . ?
N3 C11 C12 124.0(17) . . ?
C13 C12 C11 120.2(18) . . ?
C12 C13 C14 116.7(14) . . ?
C12 C13 C13 121.7(17) . 7_567 ?
C14 C13 C13 121.6(15) . 7_567 ?
C13 C14 C15 118.7(16) . . ?
N3 C15 C14 124.7(16) . . ?
C1 N1 C5 115.5(10) . . ?
C1 N1 Cu1 120.4(9) . . ?
C5 N1 Cu1 124.1(8) . . ?
C6 N2 C10 114.6(9) . . ?
C6 N2 Cu2 121.8(7) . . ?
C10 N2 Cu2 123.5(8) . . ?
C11 N3 C15 115.6(12) . . ?
C11 N3 Cu1 123.6(11) . . ?
C15 N3 Cu1 120.3(10) . . ?
Cu2 Cl1 Cu2 57.7(3) . 5_676 ?
Cu2 Cl1 Cu1 160.6(3) . 3 ?
Cu2 Cl1 Cu1 141.7(3) 5_676 3 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.911
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.290
####################################################################### 
# 
# 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_AN@DT-BPY
_database_code_depnum_ccdc_archive 'CCDC 1443255'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H53 Cl2 Cu4 N13 O33 W10'
_chemical_formula_weight         3683.74

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/m

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

_cell_length_a                   20.0299(16)
_cell_length_b                   17.2261(14)
_cell_length_c                   15.8221(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.9190(10)
_cell_angle_gamma                90.00
_cell_volume                     4421.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    226(2)
_cell_measurement_reflns_used    5842
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3352
_exptl_absorpt_coefficient_mu    14.031
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1108
_exptl_absorpt_correction_T_max  0.1483
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      226(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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            11551
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.41
_reflns_number_total             4705
_reflns_number_gt                3596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0860P)²+38.1060P] 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         4705
_refine_ls_number_parameters     401
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.009
_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 0.34509(2) 0.5000 0.48630(3) 0.02215(9) Uani 1 2 d S . .
W2 W 0.43316(2) 0.5000 0.27523(3) 0.02227(9) Uani 1 2 d S . .
W3 W 0.388937(14) 0.365712(15) 0.380917(18) 0.02193(7) Uani 1 1 d . . .
W4 W 0.25250(2) 0.5000 0.23304(3) 0.02843(11) Uani 1 2 d S . .
Cu1 Cu 0.47218(7) 0.0000 0.55202(8) 0.0269(3) Uani 1 2 d S . .
Cu2 Cu 0.28147(7) 0.5000 0.80462(8) 0.0237(3) Uani 1 2 d S . .
O1 O 0.1529(5) 0.5000 0.1269(6) 0.046(2) Uani 1 2 d S . .
O2 O 0.5000 0.3718(4) 0.5000 0.0198(15) Uani 1 2 d S . .
O3 O 0.4590(3) 0.5000 0.6026(4) 0.0204(16) Uani 1 2 d S . .
O4 O 0.3538(2) 0.3916(3) 0.4673(3) 0.0247(12) Uani 1 1 d . . .
O5 O 0.3779(3) 0.2678(3) 0.3683(3) 0.0291(13) Uani 1 1 d . . .
O6 O 0.3877(3) 0.5000 0.3785(4) 0.0195(16) Uani 1 2 d S . .
O7 O 0.4260(2) 0.3922(3) 0.2965(3) 0.0243(11) Uani 1 1 d . . .
O8 O 0.2794(3) 0.3918(3) 0.2618(3) 0.0267(12) Uani 1 1 d . . .
O9 O 0.2431(4) 0.5000 0.3475(5) 0.0272(18) Uani 1 2 d S . .
O10 O 0.3143(4) 0.5000 0.1777(5) 0.0312(19) Uani 1 2 d S . .
O11 O 0.4541(4) 0.5000 0.1842(4) 0.0287(18) Uani 1 2 d S . .
O12 O 0.2999(4) 0.5000 0.5509(5) 0.0299(17) Uani 1 2 d S . .
C1 C 0.3601(7) 0.1091(8) 0.5550(10) 0.032(3) Uani 0.50 1 d P A 1
H1A H 0.3199 0.0732 0.5079 0.038 Uiso 0.50 1 calc PR A 1
C1' C 0.3956(7) 0.0822(9) 0.6384(10) 0.029(3) Uani 0.50 1 d PU A 2
H1'A H 0.3866 0.0313 0.6509 0.035 Uiso 0.50 1 calc PR A 2
C2 C 0.3358(8) 0.1716(8) 0.5844(11) 0.036(4) Uani 0.50 1 d P A 1
H2A H 0.2801 0.1776 0.5580 0.043 Uiso 0.50 1 calc PR A 1
C2' C 0.3698(8) 0.1441(8) 0.6652(11) 0.035(3) Uani 0.50 1 d P A 2
H2'A H 0.3384 0.1371 0.6913 0.042 Uiso 0.50 1 calc PR A 2
C3 C 0.3927(4) 0.2254(4) 0.6520(6) 0.041(2) Uani 1 1 d . . .
C4 C 0.4692(9) 0.2294(9) 0.6627(11) 0.036(5) Uani 0.50 1 d P A 1
H4A H 0.5040 0.2730 0.6896 0.043 Uiso 0.50 1 calc PR A 1
C4' C 0.4424(7) 0.2267(7) 0.6240(8) 0.013(2) Uani 0.50 1 d PU A 2
H4'A H 0.4651 0.2747 0.6248 0.015 Uiso 0.50 1 calc PR A 2
C5 C 0.4865(7) 0.1635(8) 0.6299(9) 0.021(3) Uani 0.50 1 d PU A 1
H5A H 0.5357 0.1632 0.6349 0.025 Uiso 0.50 1 calc PR A 1
C5' C 0.4640(8) 0.1603(8) 0.5925(9) 0.020(3) Uani 0.50 1 d PU A 2
H5'A H 0.4999 0.1659 0.5730 0.024 Uiso 0.50 1 calc PR A 2
C6 C 0.3963(3) 0.4049(4) 0.7846(6) 0.080(3) Uani 1 1 d DU A .
H6A H 0.4360 0.4405 0.8333 0.096 Uiso 1 1 calc R . .
C7 C 0.4209(3) 0.3449(4) 0.7532(7) 0.077(3) Uani 1 1 d DU . .
H7A H 0.4767 0.3398 0.7796 0.093 Uiso 1 1 calc R A .
C8 C 0.3656(3) 0.2929(4) 0.6847(5) 0.046(2) Uani 1 1 d DU A .
C9 C 0.2851(3) 0.3032(4) 0.6453(7) 0.102(3) Uani 1 1 d DU . .
H9A H 0.2455 0.2671 0.5976 0.123 Uiso 1 1 calc R A .
C10 C 0.2615(3) 0.3661(4) 0.6750(5) 0.099(3) Uani 1 1 d DU A .
H10A H 0.2052 0.3750 0.6433 0.118 Uiso 1 1 calc RD . .
C11 C 0.3026(9) 0.4094(9) 0.9794(10) 0.051(4) Uani 0.60 1 d PU A 1
H11A H 0.3362 0.4510 1.0215 0.061 Uiso 0.60 1 calc PR A 1
C11' C 0.3411(15) 0.3857(15) 0.9712(18) 0.058(5) Uani 0.40 1 d PU A 2
H11B H 0.3928 0.4081 0.9983 0.070 Uiso 0.40 1 calc PR A 2
C12 C 0.2951(10) 0.3457(10) 1.0281(13) 0.066(4) Uani 0.60 1 d PU A 1
H12A H 0.3209 0.3470 1.1004 0.079 Uiso 0.60 1 calc PR A 1
C12' C 0.3306(14) 0.3196(14) 1.0159(17) 0.055(5) Uani 0.40 1 d PU A 2
H12B H 0.3776 0.2979 1.0764 0.066 Uiso 0.40 1 calc PR A 2
C13 C 0.2527(5) 0.2842(4) 0.9744(6) 0.040(2) Uani 1 1 d . . .
C14 C 0.2129(10) 0.2874(8) 0.8684(9) 0.061(5) Uani 0.60 1 d P A 1
H14A H 0.1788 0.2459 0.8269 0.073 Uiso 0.60 1 calc PR A 1
C14' C 0.1874(16) 0.3284(18) 0.903(2) 0.076(6) Uani 0.40 1 d PU A 2
H14B H 0.1354 0.3184 0.8886 0.091 Uiso 0.40 1 calc PR A 2
C15 C 0.2214(7) 0.3500(8) 0.8210(6) 0.054(4) Uani 0.60 1 d P A 1
H15A H 0.1974 0.3495 0.7491 0.064 Uiso 0.60 1 calc PRD A 1
C15' C 0.1965(15) 0.3894(17) 0.851(2) 0.069(6) Uani 0.40 1 d PU A 2
H15B H 0.1493 0.4119 0.7920 0.083 Uiso 0.40 1 calc PR A 2
N1 N 0.4376(4) 0.0970(4) 0.5900(5) 0.0473(19) Uani 1 1 d . . .
N2 N 0.3177(3) 0.4151(3) 0.7484(4) 0.0364(15) Uani 1 1 d DU . .
N3 N 0.2669(4) 0.4143(3) 0.8826(4) 0.0348(16) Uani 1 1 d . . .
Cl1 Cl 0.6257(3) 0.0000 0.6483(3) 0.1133(12) Uani 1 2 d S . .
N20 N 0.4485(9) 0.1196(7) 1.0870(11) 0.132(13) Uani 0.25 1 d PDU B 1
C23 C 0.5000 0.3062(6) 1.0000 0.132(6) Uani 0.50 2 d SPDU . 1
H23A H 0.5277 0.3267 1.0693 0.158 Uiso 0.25 1 d PR . 1
H23B H 0.4921 0.3383 0.9451 0.158 Uiso 0.25 1 d PR . 1
C22 C 0.4574(7) 0.2446(6) 0.9918(13) 0.142(10) Uani 0.25 1 d PDU . 1
H22A H 0.4316 0.2343 0.9192 0.171 Uiso 0.25 1 d PR . 1
C21 C 0.4414(14) 0.1708(11) 1.0336(16) 0.151(10) Uani 0.25 1 d PDU B 1
O1W O 0.4633(16) 0.5000 1.0070(19) 0.120(11) Uani 0.50 2 d SP . .


_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 O12 1.717(8) . ?
W1 O3 1.915(5) . ?
W1 O4 1.916(5) . ?
W1 O4 1.916(5) 6_565 ?
W1 O9 1.932(6) . ?
W1 O6 2.312(7) . ?
W2 O11 1.720(8) . ?
W2 O3 1.871(5) 5_666 ?
W2 O7 1.908(5) 6_565 ?
W2 O7 1.908(5) . ?
W2 O10 1.933(6) . ?
W2 O6 2.291(7) . ?
W3 O5 1.698(4) . ?
W3 O2 1.8952(4) . ?
W3 O4 1.922(5) . ?
W3 O7 1.925(5) . ?
W3 O8 1.928(4) . ?
W3 O6 2.3135(3) . ?
W4 O1 1.694(7) . ?
W4 O10 1.890(8) . ?
W4 O8 1.920(5) 6_565 ?
W4 O8 1.920(5) . ?
W4 O9 1.927(8) . ?
W4 O6 2.306(5) . ?
Cu1 N1 2.029(7) . ?
Cu1 N1 2.029(7) 6 ?
Cu1 Cu1 2.470(3) 5_656 ?
Cu1 Cl1 2.506(5) . ?
Cu1 Cl1 2.569(4) 5_656 ?
Cu2 N2 2.052(5) . ?
Cu2 N2 2.052(5) 6_565 ?
Cu2 N3 2.052(6) 6_565 ?
Cu2 N3 2.052(6) . ?
Cu2 Cl1 2.607(4) 3_455 ?
O2 W3 1.8952(4) 2_656 ?
O3 W2 1.871(5) 5_666 ?
O6 W3 2.3135(3) 6_565 ?
C1 N1 1.324(14) . ?
C1 C2 1.37(2) . ?
C1' C2' 1.36(2) . ?
C1' N1 1.455(17) . ?
C2 C3 1.368(15) . ?
C2' C3 1.526(16) . ?
C3 C4' 1.304(17) . ?
C3 C4 1.44(2) . ?
C3 C8 1.499(10) . ?
C4 C5 1.37(2) . ?
C4' C5' 1.41(2) . ?
C5 N1 1.395(14) . ?
C5' N1 1.203(16) . ?
C6 N2 1.335(6) . ?
C6 C7 1.359(8) . ?
C7 C8 1.338(6) . ?
C8 C9 1.357(7) . ?
C9 C10 1.371(8) . ?
C10 N2 1.340(6) . ?
C11 N3 1.257(14) . ?
C11 C12 1.40(2) . ?
C11' N3 1.40(2) . ?
C11' C12' 1.42(4) . ?
C12 C13 1.311(18) . ?
C12' C13 1.43(3) . ?
C13 C14' 1.35(3) . ?
C13 C14 1.373(14) . ?
C13 C13 1.469(15) 7_557 ?
C14 C15 1.380(18) . ?
C14' C15' 1.41(4) . ?
C15 N3 1.402(13) . ?
C15' N3 1.26(3) . ?
Cl1 Cu1 2.569(4) 5_656 ?
Cl1 Cu2 2.607(4) 3_545 ?
N20 C21 1.170(9) . ?
C23 C22 1.321(9) . ?
C23 C22 1.321(9) 2_657 ?
C22 C21 1.550(9) . ?
C22 C22 1.57(3) 2_657 ?
O1W O1W 1.61(6) 5_667 ?

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
O12 W1 O3 100.1(3) . . ?
O12 W1 O4 102.80(16) . . ?
O3 W1 O4 89.09(12) . . ?
O12 W1 O4 102.80(16) . 6_565 ?
O3 W1 O4 89.09(12) . 6_565 ?
O4 W1 O4 154.3(3) . 6_565 ?
O12 W1 O9 95.9(3) . . ?
O3 W1 O9 164.1(3) . . ?
O4 W1 O9 87.37(12) . . ?
O4 W1 O9 87.37(12) 6_565 . ?
O12 W1 O6 172.1(2) . . ?
O3 W1 O6 87.8(2) . . ?
O4 W1 O6 77.14(15) . . ?
O4 W1 O6 77.14(15) 6_565 . ?
O9 W1 O6 76.3(3) . . ?
O11 W2 O3 99.5(3) . 5_666 ?
O11 W2 O7 103.20(15) . 6_565 ?
O3 W2 O7 88.75(12) 5_666 6_565 ?
O11 W2 O7 103.20(15) . . ?
O3 W2 O7 88.75(12) 5_666 . ?
O7 W2 O7 153.5(3) 6_565 . ?
O11 W2 O10 97.0(3) . . ?
O3 W2 O10 163.5(3) 5_666 . ?
O7 W2 O10 87.49(13) 6_565 . ?
O7 W2 O10 87.49(13) . . ?
O11 W2 O6 172.6(2) . . ?
O3 W2 O6 87.9(3) 5_666 . ?
O7 W2 O6 76.80(15) 6_565 . ?
O7 W2 O6 76.80(15) . . ?
O10 W2 O6 75.6(3) . . ?
O5 W3 O2 99.6(2) . . ?
O5 W3 O4 103.7(2) . . ?
O2 W3 O4 89.22(12) . . ?
O5 W3 O7 103.3(2) . . ?
O2 W3 O7 88.34(12) . . ?
O4 W3 O7 152.9(2) . . ?
O5 W3 O8 96.96(19) . . ?
O2 W3 O8 163.4(2) . . ?
O4 W3 O8 87.7(2) . . ?
O7 W3 O8 87.0(2) . . ?
O5 W3 O6 172.81(18) . . ?
O2 W3 O6 87.5(2) . . ?
O4 W3 O6 77.0(2) . . ?
O7 W3 O6 75.9(2) . . ?
O8 W3 O6 75.89(18) . . ?
O1 W4 O10 104.6(4) . . ?
O1 W4 O8 103.79(11) . 6_565 ?
O10 W4 O8 86.63(17) . 6_565 ?
O1 W4 O8 103.79(11) . . ?
O10 W4 O8 86.63(17) . . ?
O8 W4 O8 152.4(2) 6_565 . ?
O1 W4 O9 103.0(4) . . ?
O10 W4 O9 152.5(2) . . ?
O8 W4 O9 86.87(17) 6_565 . ?
O8 W4 O9 86.87(17) . . ?
O1 W4 O6 179.5(4) . . ?
O10 W4 O6 76.0(2) . . ?
O8 W4 O6 76.21(11) 6_565 . ?
O8 W4 O6 76.21(11) . . ?
O9 W4 O6 76.5(2) . . ?
N1 Cu1 N1 110.8(5) . 6 ?
N1 Cu1 Cu1 124.2(2) . 5_656 ?
N1 Cu1 Cu1 124.2(2) 6 5_656 ?
N1 Cu1 Cl1 109.27(18) . . ?
N1 Cu1 Cl1 109.27(18) 6 . ?
Cu1 Cu1 Cl1 62.16(12) 5_656 . ?
N1 Cu1 Cl1 102.7(2) . 5_656 ?
N1 Cu1 Cl1 102.7(2) 6 5_656 ?
Cu1 Cu1 Cl1 59.59(12) 5_656 5_656 ?
Cl1 Cu1 Cl1 121.76(11) . 5_656 ?
N2 Cu2 N2 90.9(3) . 6_565 ?
N2 Cu2 N3 169.9(2) . 6_565 ?
N2 Cu2 N3 87.7(3) 6_565 6_565 ?
N2 Cu2 N3 87.7(3) . . ?
N2 Cu2 N3 169.9(2) 6_565 . ?
N3 Cu2 N3 92.0(4) 6_565 . ?
N2 Cu2 Cl1 96.87(14) . 3_455 ?
N2 Cu2 Cl1 96.87(14) 6_565 3_455 ?
N3 Cu2 Cl1 93.27(18) 6_565 3_455 ?
N3 Cu2 Cl1 93.27(18) . 3_455 ?
W3 O2 W3 173.7(4) . 2_656 ?
W2 O3 W1 174.3(4) 5_666 . ?
W1 O4 W3 116.3(2) . . ?
W2 O6 W4 90.76(19) . . ?
W2 O6 W1 178.6(2) . . ?
W4 O6 W1 90.6(2) . . ?
W2 O6 W3 90.38(16) . . ?
W4 O6 W3 90.65(11) . . ?
W1 O6 W3 89.60(16) . . ?
W2 O6 W3 90.38(16) . 6_565 ?
W4 O6 W3 90.65(11) . 6_565 ?
W1 O6 W3 89.60(16) . 6_565 ?
W3 O6 W3 178.5(3) . 6_565 ?
W2 O7 W3 116.9(2) . . ?
W4 O8 W3 117.2(2) . . ?
W4 O9 W1 116.6(3) . . ?
W4 O10 W2 117.7(3) . . ?
N1 C1 C2 123.1(11) . . ?
C2' C1' N1 118.2(13) . . ?
C3 C2 C1 119.9(12) . . ?
C1' C2' C3 118.5(14) . . ?
C4' C3 C2 101.4(11) . . ?
C4' C3 C4 21.5(7) . . ?
C2 C3 C4 117.7(11) . . ?
C4' C3 C8 127.4(9) . . ?
C2 C3 C8 119.4(9) . . ?
C4 C3 C8 119.9(9) . . ?
C4' C3 C2' 114.4(10) . . ?
C2 C3 C2' 46.1(8) . . ?
C4 C3 C2' 114.4(10) . . ?
C8 C3 C2' 117.7(10) . . ?
C5 C4 C3 113.8(12) . . ?
C3 C4' C5' 123.9(12) . . ?
C4 C5 N1 125.7(13) . . ?
N1 C5' C4' 121.8(14) . . ?
N2 C6 C7 122.2(5) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 C3 120.2(5) . . ?
C9 C8 C3 121.1(5) . . ?
C8 C9 C10 120.1(5) . . ?
N2 C10 C9 120.8(5) . . ?
N3 C11 C12 123.7(13) . . ?
N3 C11' C12' 113(2) . . ?
C13 C12 C11 121.1(14) . . ?
C11' C12' C13 123.7(18) . . ?
C12 C13 C14' 91.5(15) . . ?
C12 C13 C14 116.7(11) . . ?
C14' C13 C14 51.4(15) . . ?
C12 C13 C12' 40.4(13) . . ?
C14' C13 C12' 114.0(16) . . ?
C14 C13 C12' 103.9(14) . . ?
C12 C13 C13 121.4(11) . 7_557 ?
C14' C13 C13 124.1(16) . 7_557 ?
C14 C13 C13 121.9(10) . 7_557 ?
C12' C13 C13 120.2(12) . 7_557 ?
C13 C14 C15 121.8(11) . . ?
C13 C14' C15' 121(2) . . ?
C14 C15 N3 118.4(8) . . ?
N3 C15' C14' 121(2) . . ?
C5' N1 C1 104.7(10) . . ?
C5' N1 C5 20.2(7) . . ?
C1 N1 C5 113.5(10) . . ?
C5' N1 C1' 121.2(11) . . ?
C1 N1 C1' 49.4(8) . . ?
C5 N1 C1' 112.0(10) . . ?
C5' N1 Cu1 122.5(9) . . ?
C1 N1 Cu1 121.8(7) . . ?
C5 N1 Cu1 122.6(8) . . ?
C1' N1 Cu1 114.5(7) . . ?
C6 N2 C10 117.9(5) . . ?
C6 N2 Cu2 122.4(4) . . ?
C10 N2 Cu2 119.6(4) . . ?
C11 N3 C15' 99.3(16) . . ?
C11 N3 C11' 41.2(13) . . ?
C15' N3 C11' 123.8(18) . . ?
C11 N3 C15 117.9(9) . . ?
C15' N3 C15 48.6(15) . . ?
C11' N3 C15 107.0(12) . . ?
C11 N3 Cu2 127.0(8) . . ?
C15' N3 Cu2 121.9(13) . . ?
C11' N3 Cu2 114.3(13) . . ?
C15 N3 Cu2 114.4(5) . . ?
Cu1 Cl1 Cu1 58.24(11) . 5_656 ?
Cu1 Cl1 Cu2 159.3(2) . 3_545 ?
Cu1 Cl1 Cu2 142.4(2) 5_656 3_545 ?
C22 C23 C22 72.9(15) . 2_657 ?
C23 C22 C21 154.3(13) . . ?
C23 C22 C22 53.5(8) . 2_657 ?
C21 C22 C22 114.0(12) . 2_657 ?
N20 C21 C22 163.2(19) . . ?

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.904
_refine_diff_density_max         2.378
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.436
