# Electronic Supplementary Material (ESI) for RSC Advances.
# 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-DPDO
_database_code_depnum_ccdc_archive 'CCDC 1443254'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H51 Cu2 N12 O44 W10'
_chemical_formula_weight         3501.62

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8423(8)
_cell_length_b                   12.9467(8)
_cell_length_c                   23.9678(14)
_cell_angle_alpha                81.4810(10)
_cell_angle_beta                 86.3570(10)
_cell_angle_gamma                70.6300(10)
_cell_volume                     3717.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3182
_exptl_absorpt_coefficient_mu    16.067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_T_max  0.1414
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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            107967
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             17030
_reflns_number_gt                11862
_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)+(0.0354P)²+172.1003P] 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         17030
_refine_ls_number_parameters     1083
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_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 0.17943(5) 0.05207(5) 0.43281(3) 0.01413(14) Uani 1 1 d . . .
W2 W 0.14177(5) 0.07806(5) 0.56660(3) 0.01313(14) Uani 1 1 d . . .
W3 W 0.08007(5) -0.19044(5) 0.58977(3) 0.01490(15) Uani 1 1 d . . .
W4 W 0.11785(5) -0.21770(5) 0.45633(3) 0.01354(14) Uani 1 1 d . . .
W5 W -0.07374(5) -0.29901(5) 0.52861(3) 0.01547(15) Uani 1 1 d . . .
W6 W 0.82628(5) 0.46234(6) 0.07808(3) 0.01850(16) Uani 1 1 d . . .
W7 W 1.15355(6) 0.58086(6) 0.05362(3) 0.02083(16) Uani 1 1 d . . .
W8 W 0.89476(6) 0.72814(6) 0.03813(3) 0.02138(16) Uani 1 1 d . . .
W9 W 0.91740(6) 0.20778(6) 0.04637(3) 0.02563(18) Uani 1 1 d . . .
W10 W 1.08582(6) 0.31653(6) 0.09318(3) 0.02188(17) Uani 1 1 d . . .
Cu1 Cu 0.47522(16) 0.23555(18) 1.73107(8) 0.0214(5) Uani 1 1 d . . .
Cu2 Cu 0.52839(16) 0.23397(19) 1.22880(8) 0.0236(5) Uani 1 1 d . . .
O1 O 0.1064(8) -0.0547(8) 0.5747(4) 0.012(2) Uani 1 1 d . . .
O2 O 0.1446(8) -0.0778(8) 0.4462(4) 0.012(2) Uani 1 1 d . . .
O3 O 1.1152(10) 0.4506(10) 0.0690(5) 0.026(3) Uani 1 1 d . . .
O4 O 0.8624(9) 0.5881(9) 0.0575(5) 0.020(3) Uani 1 1 d . . .
O5 O 0.2260(9) 0.0512(9) 0.6223(4) 0.020(3) Uani 1 1 d . . .
O6 O 0.1816(8) -0.2424(8) 0.5291(4) 0.011(2) Uani 1 1 d . . .
O7 O -0.0306(8) -0.1389(8) 0.5125(4) 0.011(2) Uani 1 1 d . . .
O8 O 0.0282(9) -0.3136(8) 0.5867(4) 0.016(2) Uani 1 1 d . . .
O9 O 0.0585(9) -0.3323(9) 0.4793(5) 0.018(2) Uani 1 1 d . . .
O10 O 0.2432(9) 0.0240(9) 0.5063(4) 0.017(2) Uani 1 1 d . . .
O11 O 0.2244(9) -0.2870(9) 0.4158(4) 0.018(2) Uani 1 1 d . . .
O12 O 0.0608(9) 0.1180(8) 0.3794(4) 0.015(2) Uani 1 1 d . . .
O13 O 0.1495(9) 0.2238(8) 0.5393(4) 0.015(2) Uani 1 1 d . . .
O14 O 0.8223(9) 0.7433(10) -0.0312(4) 0.020(3) Uani 1 1 d . . .
O15 O -0.0023(8) 0.1510(8) 0.5967(4) 0.012(2) Uani 1 1 d . . .
O16 O 1.0174(9) 0.6612(9) 0.0871(5) 0.020(3) Uani 1 1 d . . .
O17 O 0.7549(9) 0.4798(9) 0.0082(5) 0.020(3) Uani 1 1 d . . .
O18 O 0.1844(9) 0.2049(9) 0.4307(4) 0.015(2) Uani 1 1 d . . .
O19 O 0.7189(10) 0.5061(10) 0.1243(5) 0.026(3) Uani 1 1 d . . .
O20 O 1.1735(10) 0.2674(10) 0.1486(5) 0.029(3) Uani 1 1 d . . .
O21 O 0.2934(9) 0.0155(10) 0.3907(5) 0.023(3) Uani 1 1 d . . .
O22 O 0.8171(10) 0.3087(10) 0.0874(5) 0.027(3) Uani 1 1 d . . .
O23 O -0.1040(10) -0.4194(9) 0.5391(5) 0.028(3) Uani 1 1 d . . .
O24 O 1.2452(10) 0.5565(11) 0.1056(5) 0.030(3) Uani 1 1 d . . .
O25 O 0.9511(9) 0.3976(10) 0.1267(5) 0.021(3) Uani 1 1 d . . .
O26 O 0.8351(10) 0.2764(10) -0.0197(5) 0.027(3) Uani 1 1 d . . .
O27 O 0.9653(9) 0.3638(9) 0.0209(5) 0.021(3) Uani 1 1 d . . .
O28 O 0.1587(10) -0.2489(9) 0.6486(5) 0.024(3) Uani 1 1 d . . .
O29 O 0.7933(10) 0.8032(10) 0.0799(5) 0.027(3) Uani 1 1 d . . .
O30 O 1.0293(9) 0.1937(9) 0.0983(5) 0.024(3) Uani 1 1 d . . .
O31 O 0.9582(10) 0.8349(9) 0.0068(5) 0.026(3) Uani 1 1 d . . .
O32 O 0.8819(12) 0.0905(11) 0.0643(6) 0.041(4) Uani 1 1 d . . .
O41 O 0.3805(9) 0.3566(10) 1.7689(5) 0.026(3) Uani 1 1 d U . .
O43 O 0.5800(10) 0.1175(10) 1.6944(5) 0.029(3) Uani 1 1 d . . .
O44 O 1.3342(10) -0.2002(12) 1.8161(5) 0.035(3) Uani 1 1 d U . .
O45 O 0.4677(9) 0.3639(10) 1.1739(4) 0.022(3) Uani 1 1 d . . .
O46 O 0.5705(10) 0.1844(12) 0.7959(5) 0.039(4) Uani 1 1 d . . .
O47 O 0.5941(9) 0.1089(10) 1.2859(4) 0.023(3) Uani 1 1 d . . .
O48 O 0.3969(9) 0.3019(10) 1.6608(5) 0.025(3) Uani 1 1 d . . .
O49 O 0.4673(13) 0.1128(12) 1.1856(5) 0.046(4) Uani 1 1 d . . .
C1 C 0.2026(15) 0.3702(16) 1.7973(7) 0.028(4) Uani 1 1 d . . .
H1A H 0.2304 0.3107 1.8266 0.034 Uiso 1 1 calc R . .
C2 C 0.0898(13) 0.4245(14) 1.7932(7) 0.022(4) Uani 1 1 d U . .
H2A H 0.0412 0.4047 1.8210 0.026 Uiso 1 1 calc R . .
C3 C 0.0474(13) 0.5075(15) 1.7489(7) 0.021(4) Uani 1 1 d . . .
C4 C 0.1226(14) 0.5350(14) 1.7112(7) 0.022(4) Uani 1 1 d . . .
H4A H 0.0967 0.5929 1.6809 0.027 Uiso 1 1 calc R . .
C5 C 0.2342(13) 0.4807(14) 1.7163(7) 0.021(4) Uani 1 1 d . . .
H5A H 0.2845 0.4990 1.6890 0.026 Uiso 1 1 calc R . .
C6 C -0.2611(16) 0.5735(17) 1.7636(7) 0.033(5) Uani 1 1 d . . .
H6A H -0.3123 0.5415 1.7829 0.040 Uiso 1 1 calc R . .
C7 C -0.1504(14) 0.5211(15) 1.7704(7) 0.026(4) Uani 1 1 d . . .
H7A H -0.1260 0.4534 1.7950 0.032 Uiso 1 1 calc R . .
C8 C -0.0729(14) 0.5630(15) 1.7427(6) 0.022(4) Uani 1 1 d . . .
C9 C -0.1143(15) 0.6658(15) 1.7083(7) 0.025(4) Uani 1 1 d . . .
H9A H -0.0647 0.7014 1.6905 0.030 Uiso 1 1 calc R . .
C10 C -0.2251(13) 0.7142(14) 1.7005(7) 0.022(4) Uani 1 1 d . . .
H10A H -0.2512 0.7794 1.6743 0.027 Uiso 1 1 calc R . .
C11 C 0.7145(15) -0.0203(15) 1.7430(7) 0.025(4) Uani 1 1 d . . .
H11A H 0.6624 -0.0573 1.7545 0.030 Uiso 1 1 calc R . .
C12 C 0.8256(15) -0.0692(17) 1.7591(7) 0.029(4) Uani 1 1 d . . .
H12A H 0.8483 -0.1377 1.7832 0.035 Uiso 1 1 calc R . .
C13 C 0.9021(13) -0.0161(14) 1.7392(6) 0.018(4) Uani 1 1 d . . .
C14 C 0.8637(14) 0.0840(16) 1.7059(8) 0.033(5) Uani 1 1 d . . .
H14A H 0.9134 0.1220 1.6911 0.039 Uiso 1 1 calc R . .
C15 C 0.7546(14) 0.1287(17) 1.6939(8) 0.031(4) Uani 1 1 d . . .
H15A H 0.7291 0.1993 1.6718 0.037 Uiso 1 1 calc R . .
C16 C 1.1916(16) -0.049(2) 1.7780(11) 0.060(8) Uani 1 1 d . . .
H16A H 1.2351 -0.0033 1.7804 0.072 Uiso 1 1 calc R . .
C17 C 1.0869(15) -0.0040(18) 1.7597(11) 0.049(6) Uani 1 1 d . . .
H17A H 1.0584 0.0736 1.7487 0.059 Uiso 1 1 calc R . .
C18 C 1.0203(14) -0.0665(15) 1.7566(7) 0.026(4) Uani 1 1 d U . .
C19 C 1.0684(14) -0.1792(15) 1.7706(7) 0.027(4) Uani 1 1 d . . .
H19A H 1.0263 -0.2264 1.7682 0.033 Uiso 1 1 calc R . .
C20 C 1.1761(14) -0.2244(17) 1.7881(8) 0.031(5) Uani 1 1 d . . .
H20A H 1.2087 -0.3022 1.7967 0.038 Uiso 1 1 calc R . .
C21 C 0.5594(15) 0.3650(14) 1.0873(7) 0.024(4) Uani 1 1 d . . .
H21A H 0.6141 0.3857 1.1034 0.028 Uiso 1 1 calc R . .
C22 C 0.5671(13) 0.3510(15) 1.0318(7) 0.023(4) Uani 1 1 d . . .
H22A H 0.6268 0.3628 1.0093 0.027 Uiso 1 1 calc R . .
C23 C 0.4906(14) 0.3204(13) 1.0083(6) 0.018(4) Uani 1 1 d . . .
C24 C 0.4003(13) 0.3118(14) 1.0414(6) 0.019(4) Uani 1 1 d . . .
H24A H 0.3420 0.2967 1.0253 0.023 Uiso 1 1 calc R . .
C25 C 0.3953(14) 0.3250(14) 1.0966(7) 0.021(4) Uani 1 1 d . . .
H25A H 0.3345 0.3167 1.1193 0.025 Uiso 1 1 calc R . .
C26 C 0.4599(15) 0.2113(15) 0.8755(8) 0.028(4) Uani 1 1 d . . .
H26A H 0.4161 0.1736 0.8624 0.034 Uiso 1 1 calc R . .
C27 C 0.4373(15) 0.2468(16) 0.9273(6) 0.027(4) Uani 1 1 d . . .
H27A H 0.3752 0.2375 0.9485 0.032 Uiso 1 1 calc R . .
C28 C 0.5019(13) 0.2953(16) 0.9493(8) 0.029(4) Uani 1 1 d . . .
C29 C 0.5808(16) 0.322(2) 0.9119(8) 0.041(6) Uani 1 1 d . . .
H29A H 0.6229 0.3635 0.9233 0.049 Uiso 1 1 calc R . .
C30 C 0.5970(18) 0.291(2) 0.8604(8) 0.047(6) Uani 1 1 d . . .
H30A H 0.6485 0.3126 0.8353 0.057 Uiso 1 1 calc R . .
C31 C 0.5042(14) 0.0819(15) 1.3703(7) 0.026(4) Uani 1 1 d . . .
H31A H 0.4735 0.0358 1.3543 0.032 Uiso 1 1 calc R . .
C32 C 0.4807(12) 0.1020(14) 1.4261(7) 0.019(4) Uani 1 1 d . . .
H32A H 0.4319 0.0707 1.4482 0.023 Uiso 1 1 calc R . .
C33 C 0.5285(13) 0.1678(13) 1.4497(7) 0.018(3) Uani 1 1 d U . .
C34 C 0.5980(14) 0.2124(15) 1.4156(7) 0.025(4) Uani 1 1 d . . .
H34A H 0.6322 0.2571 1.4304 0.031 Uiso 1 1 calc R . .
C35 C 0.6184(13) 0.1927(14) 1.3604(7) 0.019(4) Uani 1 1 d . . .
H35A H 0.6658 0.2241 1.3371 0.023 Uiso 1 1 calc R . .
C36 C 0.5274(12) 0.2751(13) 1.5866(6) 0.015(3) Uani 1 1 d U . .
H36A H 0.5704 0.3072 1.6048 0.019 Uiso 1 1 calc R . .
C37 C 0.5591(14) 0.2423(13) 1.5341(6) 0.018(4) Uani 1 1 d . . .
H37A H 0.6245 0.2515 1.5166 0.021 Uiso 1 1 calc R . .
C38 C 0.4985(12) 0.1971(13) 1.5073(6) 0.014(3) Uani 1 1 d . . .
C39 C 0.4041(13) 0.1824(14) 1.5348(7) 0.020(4) Uani 1 1 d . . .
H39A H 0.3604 0.1502 1.5173 0.024 Uiso 1 1 calc R . .
C40 C 0.3751(13) 0.2149(14) 1.5870(7) 0.021(4) Uani 1 1 d U . .
H40A H 0.3113 0.2040 1.6058 0.025 Uiso 1 1 calc R . .
C41 C 0.573(2) 0.0655(17) 1.1070(9) 0.049(6) Uani 1 1 d . . .
H41A H 0.6338 0.0759 1.1237 0.059 Uiso 1 1 calc R . .
C42 C 0.5845(19) 0.0351(16) 1.0553(8) 0.044(6) Uani 1 1 d . . .
H42B H 0.6535 0.0231 1.0360 0.053 Uiso 1 1 calc R . .
C43 C 0.4942(19) 0.0199(17) 1.0282(7) 0.037(5) Uani 1 1 d . . .
C44 C 0.396(2) 0.0351(18) 1.0605(8) 0.046(6) Uani 1 1 d . . .
H44A H 0.3341 0.0259 1.0447 0.055 Uiso 1 1 calc R . .
C45 C 0.388(2) 0.0620(18) 1.1122(9) 0.045(6) Uani 1 1 d . . .
H45A H 0.3214 0.0679 1.1336 0.054 Uiso 1 1 calc R . .
N1 N 0.2716(10) 0.4011(11) 1.7603(5) 0.015(3) Uani 1 1 d . . .
N2 N -0.2982(12) 0.6714(13) 1.7293(6) 0.027(3) Uani 1 1 d U . .
N3 N 0.6832(11) 0.0777(12) 1.7118(5) 0.020(3) Uani 1 1 d U . .
N4 N 1.2339(11) -0.1580(13) 1.7927(6) 0.029(4) Uani 1 1 d . . .
N5 N 0.4744(11) 0.3495(11) 1.1195(5) 0.018(3) Uani 1 1 d . . .
N6 N 0.5415(12) 0.2287(14) 0.8435(6) 0.033(4) Uani 1 1 d . . .
N7 N 0.5711(10) 0.1296(11) 1.3399(5) 0.017(3) Uani 1 1 d U . .
N8 N 0.4349(11) 0.2615(11) 1.6122(5) 0.019(3) Uani 1 1 d U . .
N9 N 0.4745(16) 0.0816(15) 1.1357(7) 0.044(5) Uani 1 1 d . . .
C51 C 0.914(4) 0.111(3) 1.878(2) 0.163(15) Uani 1 1 d U . .
H51A H 0.9897 0.0585 1.8774 0.245 Uiso 1 1 calc R . .
H51B H 0.8617 0.0707 1.8767 0.245 Uiso 1 1 calc R . .
H51C H 0.9017 0.1456 1.9122 0.245 Uiso 1 1 calc R . .
C52 C 0.899(4) 0.193(3) 1.829(2) 0.110(12) Uani 1 1 d U . .
N10 N 0.880(3) 0.253(2) 1.7959(17) 0.128(11) Uani 1 1 d U . .
N11 N 0.160(2) 0.223(2) 0.7046(9) 0.064(6) Uani 1 1 d U . .
C62 C 0.091(3) 0.294(3) 0.6779(12) 0.070(7) Uani 1 1 d U . .
C61 C 0.008(3) 0.375(2) 0.6410(12) 0.094(9) Uani 1 1 d U . .
H61A H -0.0383 0.4329 0.6625 0.142 Uiso 1 1 calc R . .
H61B H -0.0385 0.3388 0.6261 0.142 Uiso 1 1 calc R . .
H61C H 0.0446 0.4076 0.6097 0.142 Uiso 1 1 calc R . .
C71 C 0.229(2) -0.5205(18) 0.5541(10) 0.050(6) Uani 1 1 d U . .
H71A H 0.2153 -0.5370 0.5172 0.075 Uiso 1 1 calc R . .
H71B H 0.1673 -0.4581 0.5647 0.075 Uiso 1 1 calc R . .
H71C H 0.2372 -0.5854 0.5824 0.075 Uiso 1 1 calc R . .
C72 C 0.342(4) -0.489(3) 0.551(2) 0.133(13) Uani 1 1 d U . .
N12 N 0.424(2) -0.4668(19) 0.5477(14) 0.090(8) Uani 1 1 d U . .
O1W O 0.3658(12) 0.1199(12) 1.7593(7) 0.049(4) Uani 1 1 d . . .
H1WB H 0.2990 0.1548 1.7505 0.059 Uiso 1 1 d R . .
H1WA H 0.3898 0.0625 1.7428 0.074 Uiso 1 1 d R . .
O2W O 0.5919(14) 0.3936(19) 1.2608(8) 0.089(7) Uani 1 1 d . . .
H2WB H 0.6460 0.4010 1.2402 0.134 Uiso 1 1 d R . .
H2WC H 0.5384 0.4541 1.2571 0.134 Uiso 1 1 d R . .
O4W O 0.704(4) 0.525(4) 1.6108(19) 0.106(15) Uani 0.50 1 d PU . .
H4WA H 0.7433 0.5395 1.6339 0.160 Uiso 0.50 1 d PR . .
H4WC H 0.6573 0.5844 1.5961 0.160 Uiso 0.50 1 d PR . .
O42 O -0.4022(9) 0.7188(10) 1.7188(5) 0.029(3) Uani 1 1 d U . .
O3W O 0.788(3) 0.048(4) 1.9710(18) 0.096(14) Uani 0.50 1 d P . .
H3WA H 0.8285 -0.0097 1.9907 0.143 Uiso 0.50 1 d PR . .
H3WB H 0.7653 0.1004 1.9911 0.143 Uiso 0.50 1 d PR . .


_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 O21 1.697(11) . ?
W1 O2 1.857(10) . ?
W1 O10 1.923(10) . ?
W1 O12 1.937(10) . ?
W1 O18 1.994(10) . ?
W1 O7 2.309(10) 2_556 ?
W2 O5 1.694(11) . ?
W2 O1 1.900(10) . ?
W2 O15 1.926(10) . ?
W2 O10 1.932(10) . ?
W2 O13 1.937(10) . ?
W2 O7 2.325(10) 2_556 ?
W3 O28 1.713(11) . ?
W3 O1 1.877(10) . ?
W3 O12 1.900(10) 2_556 ?
W3 O6 1.933(10) . ?
W3 O8 1.933(10) . ?
W3 O7 2.289(10) . ?
W4 O11 1.702(11) . ?
W4 O9 1.882(11) . ?
W4 O15 1.905(10) 2_556 ?
W4 O6 1.912(9) . ?
W4 O2 1.931(10) . ?
W4 O7 2.297(10) . ?
W5 O23 1.708(11) . ?
W5 O18 1.866(11) 2_556 ?
W5 O13 1.910(10) 2_556 ?
W5 O8 1.917(10) . ?
W5 O9 1.969(11) . ?
W5 O7 2.291(10) . ?
W6 O19 1.710(11) . ?
W6 O4 1.828(11) . ?
W6 O17 1.909(11) . ?
W6 O25 1.920(11) . ?
W6 O22 2.010(12) . ?
W6 O27 2.321(11) . ?
W7 O24 1.690(12) . ?
W7 O3 1.888(12) . ?
W7 O16 1.910(11) . ?
W7 O17 1.924(11) 2_765 ?
W7 O26 1.954(11) 2_765 ?
W7 O27 2.296(11) 2_765 ?
W8 O29 1.711(11) . ?
W8 O31 1.871(11) . ?
W8 O16 1.907(11) . ?
W8 O14 1.908(11) . ?
W8 O4 1.975(11) . ?
W8 O27 2.325(11) 2_765 ?
W9 O32 1.714(12) . ?
W9 O22 1.854(12) . ?
W9 O26 1.894(12) . ?
W9 O30 1.906(12) . ?
W9 O31 1.961(11) 2_765 ?
W9 O27 2.289(11) . ?
W10 O20 1.704(12) . ?
W10 O3 1.898(12) . ?
W10 O25 1.899(11) . ?
W10 O14 1.927(10) 2_765 ?
W10 O30 1.940(11) . ?
W10 O27 2.274(11) . ?
Cu1 O46 1.936(11) 1_556 ?
Cu1 O41 1.943(11) . ?
Cu1 O48 1.948(11) . ?
Cu1 O43 1.950(12) . ?
Cu1 O1W 2.377(14) . ?
Cu2 O45 1.943(12) . ?
Cu2 O47 1.946(11) . ?
Cu2 O44 1.961(12) 2_758 ?
Cu2 O42 1.972(11) 2_568 ?
Cu2 O49 2.356(14) . ?
O7 W1 2.309(10) 2_556 ?
O7 W2 2.325(10) 2_556 ?
O12 W3 1.900(10) 2_556 ?
O13 W5 1.910(10) 2_556 ?
O14 W10 1.927(10) 2_765 ?
O15 W4 1.905(10) 2_556 ?
O17 W7 1.924(11) 2_765 ?
O18 W5 1.866(11) 2_556 ?
O26 W7 1.954(11) 2_765 ?
O27 W7 2.296(11) 2_765 ?
O27 W8 2.325(11) 2_765 ?
O31 W9 1.961(11) 2_765 ?
O41 N1 1.341(16) . ?
O43 N3 1.323(17) . ?
O44 N4 1.343(18) . ?
O44 Cu2 1.961(12) 2_758 ?
O45 N5 1.338(16) . ?
O46 N6 1.330(18) . ?
O46 Cu1 1.936(11) 1_554 ?
O47 N7 1.355(16) . ?
O48 N8 1.346(16) . ?
O49 N9 1.31(2) . ?
C1 N1 1.33(2) . ?
C1 C2 1.39(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.38(2) . ?
C3 C8 1.48(2) . ?
C4 C5 1.38(2) . ?
C5 N1 1.35(2) . ?
C6 N2 1.36(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.41(2) . ?
C9 C10 1.36(2) . ?
C10 N2 1.35(2) . ?
C11 N3 1.32(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.37(2) . ?
C13 C18 1.50(2) . ?
C14 C15 1.36(2) . ?
C15 N3 1.32(2) . ?
C16 N4 1.33(3) . ?
C16 C17 1.35(3) . ?
C17 C18 1.37(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.38(2) . ?
C20 N4 1.33(2) . ?
C21 N5 1.35(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.35(2) . ?
C23 C24 1.39(2) . ?
C23 C28 1.49(2) . ?
C24 C25 1.35(2) . ?
C25 N5 1.33(2) . ?
C26 N6 1.32(2) . ?
C26 C27 1.37(2) . ?
C27 C28 1.36(3) . ?
C28 C29 1.41(2) . ?
C29 C30 1.34(3) . ?
C30 N6 1.35(3) . ?
C31 N7 1.34(2) . ?
C31 C32 1.40(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.38(2) . ?
C33 C38 1.48(2) . ?
C34 C35 1.38(2) . ?
C35 N7 1.33(2) . ?
C36 N8 1.35(2) . ?
C36 C37 1.38(2) . ?
C37 C38 1.36(2) . ?
C38 C39 1.40(2) . ?
C39 C40 1.37(2) . ?
C40 N8 1.34(2) . ?
C41 C42 1.34(3) . ?
C41 N9 1.37(3) . ?
C42 C43 1.45(3) . ?
C43 C44 1.41(3) . ?
C43 C43 1.50(3) 2_657 ?
C44 C45 1.33(3) . ?
C45 N9 1.39(3) . ?
N2 O42 1.295(17) . ?
C51 C52 1.43(5) . ?
C52 N10 1.01(5) . ?
N11 C62 1.18(3) . ?
C62 C61 1.45(4) . ?
C71 C72 1.62(6) . ?
C72 N12 1.18(5) . ?
O42 Cu2 1.972(11) 2_568 ?

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
O21 W1 O2 101.7(5) . . ?
O21 W1 O10 101.8(5) . . ?
O2 W1 O10 91.3(4) . . ?
O21 W1 O12 103.2(5) . . ?
O2 W1 O12 91.2(4) . . ?
O10 W1 O12 153.8(4) . . ?
O21 W1 O18 92.4(5) . . ?
O2 W1 O18 165.8(4) . . ?
O10 W1 O18 85.6(4) . . ?
O12 W1 O18 85.7(4) . . ?
O21 W1 O7 167.4(5) . 2_556 ?
O2 W1 O7 90.9(4) . 2_556 ?
O10 W1 O7 77.6(4) . 2_556 ?
O12 W1 O7 76.2(4) . 2_556 ?
O18 W1 O7 75.0(4) . 2_556 ?
O5 W2 O1 100.3(5) . . ?
O5 W2 O15 103.7(5) . . ?
O1 W2 O15 88.9(4) . . ?
O5 W2 O10 102.9(5) . . ?
O1 W2 O10 88.5(4) . . ?
O15 W2 O10 153.3(4) . . ?
O5 W2 O13 96.8(5) . . ?
O1 W2 O13 163.0(4) . . ?
O15 W2 O13 87.1(4) . . ?
O10 W2 O13 87.8(4) . . ?
O5 W2 O7 171.9(4) . 2_556 ?
O1 W2 O7 87.9(4) . 2_556 ?
O15 W2 O7 76.3(4) . 2_556 ?
O10 W2 O7 77.1(4) . 2_556 ?
O13 W2 O7 75.1(4) . 2_556 ?
O28 W3 O1 100.4(5) . . ?
O28 W3 O12 102.9(5) . 2_556 ?
O1 W3 O12 89.7(4) . 2_556 ?
O28 W3 O6 102.8(5) . . ?
O1 W3 O6 89.0(4) . . ?
O12 W3 O6 154.1(4) 2_556 . ?
O28 W3 O8 95.6(5) . . ?
O1 W3 O8 164.0(4) . . ?
O12 W3 O8 86.9(5) 2_556 . ?
O6 W3 O8 87.3(4) . . ?
O28 W3 O7 170.7(4) . . ?
O1 W3 O7 88.9(4) . . ?
O12 W3 O7 77.5(4) 2_556 . ?
O6 W3 O7 76.7(4) . . ?
O8 W3 O7 75.1(4) . . ?
O11 W4 O9 98.2(5) . . ?
O11 W4 O15 102.7(5) . 2_556 ?
O9 W4 O15 89.7(4) . 2_556 ?
O11 W4 O6 103.5(5) . . ?
O9 W4 O6 89.6(5) . . ?
O15 W4 O6 153.6(4) 2_556 . ?
O11 W4 O2 98.2(5) . . ?
O9 W4 O2 163.6(4) . . ?
O15 W4 O2 87.0(4) 2_556 . ?
O6 W4 O2 86.3(4) . . ?
O11 W4 O7 174.6(4) . . ?
O9 W4 O7 76.4(4) . . ?
O15 W4 O7 77.3(4) 2_556 . ?
O6 W4 O7 76.9(4) . . ?
O2 W4 O7 87.2(4) . . ?
O23 W5 O18 103.6(5) . 2_556 ?
O23 W5 O13 103.0(5) . 2_556 ?
O18 W5 O13 89.0(4) 2_556 2_556 ?
O23 W5 O8 105.2(5) . . ?
O18 W5 O8 89.0(5) 2_556 . ?
O13 W5 O8 151.4(4) 2_556 . ?
O23 W5 O9 103.6(5) . . ?
O18 W5 O9 152.7(4) 2_556 . ?
O13 W5 O9 84.4(5) 2_556 . ?
O8 W5 O9 84.5(5) . . ?
O23 W5 O7 178.5(5) . . ?
O18 W5 O7 77.8(4) 2_556 . ?
O13 W5 O7 76.4(4) 2_556 . ?
O8 W5 O7 75.3(4) . . ?
O9 W5 O7 74.9(4) . . ?
O19 W6 O4 101.4(5) . . ?
O19 W6 O17 103.5(5) . . ?
O4 W6 O17 92.2(5) . . ?
O19 W6 O25 103.0(5) . . ?
O4 W6 O25 92.2(5) . . ?
O17 W6 O25 151.7(5) . . ?
O19 W6 O22 92.8(5) . . ?
O4 W6 O22 165.8(5) . . ?
O17 W6 O22 84.3(5) . . ?
O25 W6 O22 84.7(5) . . ?
O19 W6 O27 166.7(5) . . ?
O4 W6 O27 91.9(4) . . ?
O17 W6 O27 76.2(4) . . ?
O25 W6 O27 75.7(4) . . ?
O22 W6 O27 73.9(4) . . ?
O24 W7 O3 99.6(6) . . ?
O24 W7 O16 102.9(5) . . ?
O3 W7 O16 90.0(5) . . ?
O24 W7 O17 103.1(5) . 2_765 ?
O3 W7 O17 88.9(5) . 2_765 ?
O16 W7 O17 153.8(5) . 2_765 ?
O24 W7 O26 96.7(6) . 2_765 ?
O3 W7 O26 163.6(5) . 2_765 ?
O16 W7 O26 87.1(5) . 2_765 ?
O17 W7 O26 86.6(5) 2_765 2_765 ?
O24 W7 O27 172.0(5) . 2_765 ?
O3 W7 O27 88.3(5) . 2_765 ?
O16 W7 O27 77.2(4) . 2_765 ?
O17 W7 O27 76.6(4) 2_765 2_765 ?
O26 W7 O27 75.3(5) 2_765 2_765 ?
O29 W8 O31 100.7(5) . . ?
O29 W8 O16 104.1(5) . . ?
O31 W8 O16 89.8(5) . . ?
O29 W8 O14 103.8(5) . . ?
O31 W8 O14 90.2(5) . . ?
O16 W8 O14 151.6(5) . . ?
O29 W8 O4 96.3(5) . . ?
O31 W8 O4 163.0(5) . . ?
O16 W8 O4 85.8(5) . . ?
O14 W8 O4 85.9(5) . . ?
O29 W8 O27 176.5(5) . 2_765 ?
O31 W8 O27 75.8(4) . 2_765 ?
O16 W8 O27 76.6(4) . 2_765 ?
O14 W8 O27 76.0(4) . 2_765 ?
O4 W8 O27 87.2(4) . 2_765 ?
O32 W9 O22 103.2(6) . . ?
O32 W9 O26 102.8(6) . . ?
O22 W9 O26 89.8(5) . . ?
O32 W9 O30 104.7(6) . . ?
O22 W9 O30 89.4(5) . . ?
O26 W9 O30 151.9(5) . . ?
O32 W9 O31 104.2(5) . 2_765 ?
O22 W9 O31 152.6(5) . 2_765 ?
O26 W9 O31 84.0(5) . 2_765 ?
O30 W9 O31 83.9(5) . 2_765 ?
O32 W9 O27 179.0(5) . . ?
O22 W9 O27 77.6(4) . . ?
O26 W9 O27 76.5(4) . . ?
O30 W9 O27 75.9(4) . . ?
O31 W9 O27 75.1(4) 2_765 . ?
O20 W10 O3 98.8(5) . . ?
O20 W10 O25 103.4(5) . . ?
O3 W10 O25 89.4(5) . . ?
O20 W10 O14 102.5(5) . 2_765 ?
O3 W10 O14 87.6(5) . 2_765 ?
O25 W10 O14 154.1(5) . 2_765 ?
O20 W10 O30 98.0(5) . . ?
O3 W10 O30 163.1(5) . . ?
O25 W10 O30 88.1(5) . . ?
O14 W10 O30 87.4(5) 2_765 . ?
O20 W10 O27 173.6(5) . . ?
O3 W10 O27 87.6(5) . . ?
O25 W10 O27 77.2(4) . . ?
O14 W10 O27 76.9(4) 2_765 . ?
O30 W10 O27 75.6(4) . . ?
O46 Cu1 O41 89.9(5) 1_556 . ?
O46 Cu1 O48 169.7(6) 1_556 . ?
O41 Cu1 O48 90.5(5) . . ?
O46 Cu1 O43 87.3(5) 1_556 . ?
O41 Cu1 O43 175.5(5) . . ?
O48 Cu1 O43 91.7(5) . . ?
O46 Cu1 O1W 95.9(6) 1_556 . ?
O41 Cu1 O1W 94.1(5) . . ?
O48 Cu1 O1W 94.3(5) . . ?
O43 Cu1 O1W 89.7(5) . . ?
O45 Cu2 O47 176.4(5) . . ?
O45 Cu2 O44 88.1(5) . 2_758 ?
O47 Cu2 O44 91.2(5) . 2_758 ?
O45 Cu2 O42 92.3(5) . 2_568 ?
O47 Cu2 O42 87.8(5) . 2_568 ?
O44 Cu2 O42 170.2(6) 2_758 2_568 ?
O45 Cu2 O49 96.7(5) . . ?
O47 Cu2 O49 86.9(5) . . ?
O44 Cu2 O49 91.7(6) 2_758 . ?
O42 Cu2 O49 98.0(5) 2_568 . ?
W3 O1 W2 174.0(6) . . ?
W1 O2 W4 175.6(6) . . ?
W7 O3 W10 172.8(7) . . ?
W6 O4 W8 176.8(7) . . ?
W4 O6 W3 115.9(5) . . ?
W3 O7 W5 92.0(4) . . ?
W3 O7 W4 90.5(4) . . ?
W5 O7 W4 91.5(3) . . ?
W3 O7 W1 90.1(3) . 2_556 ?
W5 O7 W1 91.0(3) . 2_556 ?
W4 O7 W1 177.4(5) . 2_556 ?
W3 O7 W2 177.2(5) . 2_556 ?
W5 O7 W2 90.9(4) . 2_556 ?
W4 O7 W2 89.7(3) . 2_556 ?
W1 O7 W2 89.5(3) 2_556 2_556 ?
W5 O8 W3 117.6(5) . . ?
W4 O9 W5 117.2(5) . . ?
W1 O10 W2 115.6(5) . . ?
W3 O12 W1 116.0(5) 2_556 . ?
W5 O13 W2 117.5(5) 2_556 . ?
W8 O14 W10 116.6(6) . 2_765 ?
W4 O15 W2 116.6(5) 2_556 . ?
W8 O16 W7 116.8(6) . . ?
W6 O17 W7 116.9(6) . 2_765 ?
W5 O18 W1 116.3(5) 2_556 . ?
W9 O22 W6 117.2(6) . . ?
W10 O25 W6 116.8(6) . . ?
W9 O26 W7 116.8(6) . 2_765 ?
W10 O27 W9 91.7(4) . . ?
W10 O27 W7 177.1(6) . 2_765 ?
W9 O27 W7 91.3(4) . 2_765 ?
W10 O27 W6 90.1(4) . . ?
W9 O27 W6 91.4(4) . . ?
W7 O27 W6 90.0(4) 2_765 . ?
W10 O27 W8 90.4(4) . 2_765 ?
W9 O27 W8 90.9(4) . 2_765 ?
W7 O27 W8 89.4(4) 2_765 2_765 ?
W6 O27 W8 177.7(6) . 2_765 ?
W9 O30 W10 116.6(6) . . ?
W8 O31 W9 118.2(6) . 2_765 ?
N1 O41 Cu1 123.1(9) . . ?
N3 O43 Cu1 118.6(10) . . ?
N4 O44 Cu2 122.9(10) . 2_758 ?
N5 O45 Cu2 117.5(9) . . ?
N6 O46 Cu1 120.9(10) . 1_554 ?
N7 O47 Cu2 114.8(9) . . ?
N8 O48 Cu1 120.8(9) . . ?
N9 O49 Cu2 137.0(13) . . ?
N1 C1 C2 120.1(16) . . ?
C1 C2 C3 120.6(16) . . ?
C4 C3 C2 116.8(15) . . ?
C4 C3 C8 121.9(16) . . ?
C2 C3 C8 121.2(15) . . ?
C5 C4 C3 121.6(16) . . ?
N1 C5 C4 119.4(16) . . ?
N2 C6 C7 120.1(17) . . ?
C6 C7 C8 122.2(17) . . ?
C7 C8 C9 116.2(16) . . ?
C7 C8 C3 123.2(16) . . ?
C9 C8 C3 120.5(16) . . ?
C10 C9 C8 120.3(17) . . ?
N2 C10 C9 121.4(15) . . ?
N3 C11 C12 119.4(17) . . ?
C13 C12 C11 119.4(17) . . ?
C14 C13 C12 117.6(16) . . ?
C14 C13 C18 122.4(16) . . ?
C12 C13 C18 119.9(15) . . ?
C15 C14 C13 120.0(17) . . ?
N3 C15 C14 122.3(18) . . ?
N4 C16 C17 120(2) . . ?
C16 C17 C18 122(2) . . ?
C17 C18 C19 116.1(17) . . ?
C17 C18 C13 122.3(17) . . ?
C19 C18 C13 121.7(17) . . ?
C20 C19 C18 121.3(18) . . ?
N4 C20 C19 119.2(18) . . ?
N5 C21 C22 120.1(17) . . ?
C23 C22 C21 120.7(16) . . ?
C22 C23 C24 117.9(14) . . ?
C22 C23 C28 121.9(15) . . ?
C24 C23 C28 120.2(15) . . ?
C25 C24 C23 120.0(15) . . ?
N5 C25 C24 120.9(15) . . ?
N6 C26 C27 120.9(17) . . ?
C28 C27 C26 121.6(17) . . ?
C27 C28 C29 115.6(17) . . ?
C27 C28 C23 123.4(16) . . ?
C29 C28 C23 121.0(17) . . ?
C30 C29 C28 120.6(19) . . ?
C29 C30 N6 121.4(18) . . ?
N7 C31 C32 118.1(17) . . ?
C31 C32 C33 120.6(16) . . ?
C34 C33 C32 117.5(15) . . ?
C34 C33 C38 120.7(15) . . ?
C32 C33 C38 121.5(15) . . ?
C35 C34 C33 120.7(17) . . ?
N7 C35 C34 119.5(16) . . ?
N8 C36 C37 119.9(14) . . ?
C38 C37 C36 121.0(15) . . ?
C37 C38 C39 118.1(14) . . ?
C37 C38 C33 121.3(14) . . ?
C39 C38 C33 120.6(13) . . ?
C40 C39 C38 119.6(14) . . ?
N8 C40 C39 121.2(15) . . ?
C42 C41 N9 120(2) . . ?
C41 C42 C43 122(2) . . ?
C44 C43 C42 115.7(17) . . ?
C44 C43 C43 121(3) . 2_657 ?
C42 C43 C43 123(2) . 2_657 ?
C45 C44 C43 122(2) . . ?
C44 C45 N9 121(2) . . ?
C1 N1 O41 119.1(13) . . ?
C1 N1 C5 121.3(14) . . ?
O41 N1 C5 119.5(13) . . ?
O42 N2 C10 118.6(14) . . ?
O42 N2 C6 121.4(16) . . ?
C10 N2 C6 119.5(15) . . ?
C15 N3 C11 121.2(15) . . ?
C15 N3 O43 120.9(14) . . ?
C11 N3 O43 117.6(15) . . ?
C20 N4 C16 121.3(17) . . ?
C20 N4 O44 119.5(16) . . ?
C16 N4 O44 119.0(17) . . ?
C25 N5 O45 120.3(14) . . ?
C25 N5 C21 120.2(14) . . ?
O45 N5 C21 119.5(14) . . ?
C26 N6 O46 120.8(17) . . ?
C26 N6 C30 118.9(16) . . ?
O46 N6 C30 120.3(16) . . ?
C35 N7 C31 123.5(14) . . ?
C35 N7 O47 118.8(13) . . ?
C31 N7 O47 117.6(14) . . ?
C40 N8 O48 118.8(14) . . ?
C40 N8 C36 120.2(14) . . ?
O48 N8 C36 120.9(13) . . ?
O49 N9 C41 117.4(19) . . ?
O49 N9 C45 122.3(18) . . ?
C41 N9 C45 120.2(19) . . ?
N10 C52 C51 174(6) . . ?
N11 C62 C61 175(3) . . ?
N12 C72 C71 179(5) . . ?
N2 O42 Cu2 129.8(10) . 2_568 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.330
_refine_diff_density_min         -3.711
_refine_diff_density_rms         0.390
####################################################################### 
# 
# 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_VN@DT-DPDO
_database_code_depnum_ccdc_archive 'CCDC 1443256'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H51 Cu2 N10 O44 W10'
_chemical_formula_weight         3461.59

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0242(7)
_cell_length_b                   13.7795(8)
_cell_length_c                   23.9552(14)
_cell_angle_alpha                81.259(3)
_cell_angle_beta                 86.490(3)
_cell_angle_gamma                70.046(2)
_cell_volume                     3993.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9626
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3142
_exptl_absorpt_coefficient_mu    14.952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1136
_exptl_absorpt_correction_T_max  0.1378
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            81164
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13389
_reflns_number_gt                9573
_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)+(0.1039P)²+89.0850P] 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         13389
_refine_ls_number_parameters     1181
_refine_ls_number_restraints     1187
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

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 -0.83131(4) 0.05781(4) -0.56804(2) 0.05069(14) Uani 1 1 d . . .
W2 W -0.86721(4) 0.08166(4) -0.43429(2) 0.05177(15) Uani 1 1 d . . .
W3 W -0.90899(4) -0.18047(4) -0.40952(2) 0.05197(15) Uani 1 1 d . . .
W4 W -0.87338(4) -0.20454(4) -0.54337(2) 0.05147(15) Uani 1 1 d . . .
W5 W -1.05318(5) -0.29059(4) -0.46994(3) 0.05693(16) Uani 1 1 d . . .
W6 W -0.82546(5) -0.46458(4) -0.07744(2) 0.05633(16) Uani 1 1 d . . .
W7 W -1.16073(5) -0.56938(4) -0.05520(2) 0.05774(16) Uani 1 1 d . . .
W8 W -0.90228(5) -0.70951(4) -0.04169(3) 0.06015(17) Uani 1 1 d . . .
W9 W -0.91608(5) -0.22691(4) -0.04313(3) 0.06190(17) Uani 1 1 d . . .
W10 W -1.08415(5) -0.32541(4) -0.09077(3) 0.05750(16) Uani 1 1 d . . .
Cu1 Cu -0.47330(15) -0.23236(16) -0.73448(8) 0.0698(6) Uani 1 1 d . . .
Cu2 Cu -0.52201(14) -0.22384(14) -0.23570(7) 0.0629(5) Uani 1 1 d . . .
O1 O -0.8921(6) -0.0475(7) -0.4253(3) 0.050(2) Uani 1 1 d . . .
O2 O -0.8562(6) -0.0664(6) -0.5543(3) 0.045(2) Uani 1 1 d U . .
O3 O -1.1164(7) -0.4460(7) -0.0702(4) 0.063(3) Uani 1 1 d . . .
O4 O -0.8693(7) -0.5797(7) -0.0592(4) 0.061(3) Uani 1 1 d . . .
O5 O -0.7863(7) 0.0620(7) -0.3798(4) 0.062(3) Uani 1 1 d . . .
O6 O -0.8098(7) -0.2219(6) -0.4708(4) 0.059(3) Uani 1 1 d . . .
O7 O -1.0220(6) -0.1327(6) -0.4872(3) 0.044(2) Uani 1 1 d . . .
O8 O -0.9501(7) -0.3014(7) -0.4114(4) 0.058(3) Uani 1 1 d . . .
O9 O -0.9205(7) -0.3181(7) -0.5207(4) 0.058(3) Uani 1 1 d . . .
O10 O -0.7686(7) 0.0347(7) -0.4953(4) 0.058(3) Uani 1 1 d . . .
O11 O -0.7655(8) -0.2622(7) -0.5833(4) 0.063(3) Uani 1 1 d . . .
O12 O -0.9490(7) 0.1162(7) -0.6206(4) 0.063(3) Uani 1 1 d . . .
O13 O -0.8680(7) 0.2227(7) -0.4617(4) 0.058(3) Uani 1 1 d . . .
O14 O -0.8271(7) -0.7344(7) 0.0273(4) 0.063(3) Uani 1 1 d . . .
O15 O -1.0097(7) 0.1446(7) -0.4028(4) 0.054(2) Uani 1 1 d . . .
O16 O -1.0231(7) -0.6436(7) -0.0898(4) 0.062(3) Uani 1 1 d . . .
O17 O -0.7530(7) -0.4913(7) -0.0071(4) 0.061(3) Uani 1 1 d . . .
O18 O -0.8337(7) 0.2038(7) -0.5718(4) 0.064(3) Uani 1 1 d . . .
O19 O -0.7237(8) -0.5076(7) -0.1242(4) 0.065(3) Uani 1 1 d . . .
O20 O -1.1725(9) -0.2696(8) -0.1470(5) 0.075(3) Uani 1 1 d . . .
O21 O -0.7181(7) 0.0274(8) -0.6115(4) 0.064(3) Uani 1 1 d . . .
O22 O -0.8125(7) -0.3251(7) -0.0839(4) 0.057(3) Uani 1 1 d . . .
O23 O -1.0711(8) -0.4057(8) -0.4582(4) 0.067(3) Uani 1 1 d . . .
O24 O -1.2531(8) -0.5398(7) -0.1062(4) 0.067(3) Uani 1 1 d . . .
O25 O -0.9504(7) -0.4007(6) -0.1250(4) 0.054(2) Uani 1 1 d . . .
O26 O -0.8282(8) -0.2997(7) 0.0232(4) 0.068(3) Uani 1 1 d . . .
O27 O -0.9639(7) -0.3732(6) -0.0191(4) 0.060(3) Uani 1 1 d . . .
O28 O -0.8310(8) -0.2329(8) -0.3515(5) 0.072(3) Uani 1 1 d . . .
O29 O -0.8074(8) -0.7801(8) -0.0859(5) 0.081(4) Uani 1 1 d . . .
O30 O -1.0266(8) -0.2109(7) -0.0952(4) 0.073(3) Uani 1 1 d . . .
O31 O -0.9634(8) -0.8101(7) -0.0137(5) 0.069(3) Uani 1 1 d . . .
O32 O -0.8814(8) -0.1224(8) -0.0595(4) 0.072(3) Uani 1 1 d . . .
O41 O -0.3799(10) -0.3450(9) -0.7719(4) 0.085(4) Uani 1 1 d . A .
O43 O -0.5642(8) -0.1147(7) -0.7006(4) 0.063(3) Uani 1 1 d . A .
O44 O -1.3290(12) 0.2331(13) -0.7895(7) 0.163(7) Uani 1 1 d . . .
O45 O -0.4718(8) -0.3472(7) -0.1778(4) 0.060(3) Uani 1 1 d . . .
O46 O -0.5686(12) -0.1838(11) 0.1991(5) 0.117(5) Uani 1 1 d . . .
O47 O -0.5815(8) -0.1016(8) -0.2924(4) 0.069(3) Uani 1 1 d . . .
O48 O -0.3871(9) -0.2838(8) -0.6667(4) 0.075(3) Uani 1 1 d . A .
C1 C -0.2008(15) -0.3737(13) -0.7969(7) 0.082(5) Uani 1 1 d . A .
H1A H -0.2244 -0.3166 -0.8263 0.098 Uiso 1 1 calc R . .
C2 C -0.0915(12) -0.4305(13) -0.7926(7) 0.074(5) Uani 1 1 d . . .
H2A H -0.0410 -0.4157 -0.8199 0.089 Uiso 1 1 calc R . .
C3 C -0.0550(15) -0.5120(11) -0.7464(7) 0.078(5) Uani 1 1 d . . .
C4 C -0.1296(15) -0.5285(14) -0.7080(8) 0.098(7) Uani 1 1 d . . .
H4A H -0.1076 -0.5777 -0.6749 0.118 Uiso 1 1 calc R . .
C5 C -0.2426(16) -0.4702(14) -0.7183(7) 0.093(6) Uani 1 1 d . A .
H5A H -0.2965 -0.4855 -0.6935 0.111 Uiso 1 1 calc R . .
C6 C 0.2475(15) -0.6144(14) -0.7676(7) 0.092(6) Uani 1 1 d U . .
H6A H 0.3018 -0.5928 -0.7889 0.111 Uiso 1 1 calc R . .
C7 C 0.1408(14) -0.5518(13) -0.7739(7) 0.083(6) Uani 1 1 d . . .
H7A H 0.1221 -0.4910 -0.8011 0.100 Uiso 1 1 calc R . .
C8 C 0.0596(14) -0.5760(11) -0.7409(6) 0.069(5) Uani 1 1 d . . .
C9 C 0.0902(16) -0.6669(12) -0.7044(8) 0.088(6) Uani 1 1 d . . .
H9A H 0.0373 -0.6893 -0.6822 0.105 Uiso 1 1 calc R . .
C10 C 0.2028(17) -0.7269(13) -0.7004(7) 0.089(6) Uani 1 1 d . . .
H10A H 0.2248 -0.7869 -0.6726 0.107 Uiso 1 1 calc R . .
C11 C -0.6967(11) 0.0171(11) -0.7496(7) 0.067(4) Uani 1 1 d . A .
H11A H -0.6418 0.0441 -0.7658 0.080 Uiso 1 1 calc R . .
C12 C -0.8107(15) 0.0743(13) -0.7624(7) 0.084(6) Uani 1 1 d . . .
H12A H -0.8313 0.1397 -0.7860 0.101 Uiso 1 1 calc R . .
C13 C -0.8902(13) 0.0317(11) -0.7393(6) 0.066(4) Uani 1 1 d . . .
C14 C -0.8499(13) -0.0661(11) -0.7016(6) 0.068(5) Uani 1 1 d . . .
H14A H -0.8992 -0.0992 -0.6843 0.081 Uiso 1 1 calc R . .
C15 C -0.7421(12) -0.1095(11) -0.6914(6) 0.064(4) Uani 1 1 d . A .
H15A H -0.7176 -0.1711 -0.6649 0.077 Uiso 1 1 calc R . .
C16 C -1.1890(14) 0.0843(18) -0.7447(9) 0.125(9) Uani 1 1 d . . .
H16A H -1.2395 0.0504 -0.7306 0.150 Uiso 1 1 calc R . .
C17 C -1.0799(16) 0.0352(16) -0.7363(11) 0.113(8) Uani 1 1 d . . .
H17A H -1.0550 -0.0356 -0.7194 0.135 Uiso 1 1 calc R . .
C18 C -1.0069(12) 0.0828(12) -0.7510(7) 0.071(5) Uani 1 1 d . . .
C19 C -1.0473(13) 0.1862(14) -0.7758(6) 0.080(6) Uani 1 1 d . . .
H19A H -0.9989 0.2247 -0.7851 0.096 Uiso 1 1 calc R . .
C20 C -1.1564(19) 0.2330(15) -0.7870(8) 0.105(8) Uani 1 1 d . . .
H20A H -1.1826 0.3033 -0.8048 0.126 Uiso 1 1 calc R . .
C21 C -0.5656(11) -0.3468(11) -0.0929(6) 0.060(4) Uani 1 1 d . . .
H21A H -0.6211 -0.3632 -0.1094 0.072 Uiso 1 1 calc R . .
C22 C -0.5703(12) -0.3361(12) -0.0378(6) 0.072(5) Uani 1 1 d . . .
H22A H -0.6300 -0.3465 -0.0160 0.087 Uiso 1 1 calc R . .
C23 C -0.4918(11) -0.3104(12) -0.0103(5) 0.063(4) Uani 1 1 d . . .
C24 C -0.4044(11) -0.3012(11) -0.0447(6) 0.062(4) Uani 1 1 d . . .
H24A H -0.3465 -0.2866 -0.0294 0.075 Uiso 1 1 calc R . .
C25 C -0.4016(12) -0.3135(11) -0.1023(6) 0.064(4) Uani 1 1 d . . .
H25A H -0.3421 -0.3070 -0.1257 0.077 Uiso 1 1 calc R . .
C26 C -0.4637(14) -0.2026(12) 0.1199(6) 0.075(5) Uani 1 1 d . . .
H26A H -0.4229 -0.1647 0.1324 0.090 Uiso 1 1 calc R . .
C27 C -0.4465(13) -0.2317(12) 0.0677(7) 0.075(5) Uani 1 1 d . . .
H27A H -0.3948 -0.2118 0.0432 0.090 Uiso 1 1 calc R . .
C28 C -0.5025(12) -0.2900(12) 0.0493(7) 0.072(5) Uani 1 1 d . . .
C29 C -0.5768(14) -0.3186(13) 0.0870(7) 0.078(5) Uani 1 1 d . . .
H29A H -0.6194 -0.3559 0.0756 0.094 Uiso 1 1 calc R . .
C30 C -0.5874(17) -0.2936(15) 0.1380(7) 0.099(7) Uani 1 1 d . . .
H30A H -0.6299 -0.3215 0.1652 0.119 Uiso 1 1 calc R . .
C31 C -0.4861(12) -0.0833(12) -0.3763(6) 0.072(4) Uani 1 1 d . . .
H31A H -0.4502 -0.0457 -0.3595 0.086 Uiso 1 1 calc R . .
C32 C -0.4619(12) -0.1032(11) -0.4309(6) 0.066(4) Uani 1 1 d . . .
H32A H -0.4058 -0.0821 -0.4506 0.079 Uiso 1 1 calc R . .
C33 C -0.5158(12) -0.1525(12) -0.4584(7) 0.068(5) Uani 1 1 d . . .
C34 C -0.6008(12) -0.1734(14) -0.4261(7) 0.080(5) Uani 1 1 d . . .
H34A H -0.6476 -0.1999 -0.4433 0.096 Uiso 1 1 calc R . .
C35 C -0.6191(11) -0.1575(12) -0.3713(6) 0.065(4) Uani 1 1 d . . .
H35A H -0.6756 -0.1759 -0.3502 0.078 Uiso 1 1 calc R . .
C36 C -0.5157(13) -0.2543(12) -0.5936(6) 0.071(5) Uani 1 1 d . A .
H36A H -0.5577 -0.2835 -0.6125 0.085 Uiso 1 1 calc R . .
C37 C -0.5484(11) -0.2244(11) -0.5423(6) 0.059(4) Uani 1 1 d U . .
H37A H -0.6123 -0.2342 -0.5248 0.071 Uiso 1 1 calc R . .
C38 C -0.4873(11) -0.1784(10) -0.5147(6) 0.055(4) Uani 1 1 d . . .
C39 C -0.3915(11) -0.1723(12) -0.5418(7) 0.072(5) Uani 1 1 d . . .
H39A H -0.3446 -0.1467 -0.5241 0.087 Uiso 1 1 calc R . .
C40 C -0.3647(12) -0.2033(11) -0.5942(7) 0.071(5) Uani 1 1 d . A .
H40A H -0.3014 -0.1955 -0.6134 0.086 Uiso 1 1 calc R . .
N1 N -0.2736(11) -0.3953(9) -0.7620(5) 0.071(4) Uani 1 1 d . . .
N2 N 0.2784(13) -0.7036(13) -0.7333(7) 0.111(6) Uani 1 1 d . . .
N3 N -0.6697(10) -0.0713(8) -0.7160(5) 0.057(3) Uani 1 1 d . . .
N4 N -1.2248(13) 0.1826(14) -0.7737(7) 0.106(6) Uani 1 1 d U . .
N5 N -0.4828(9) -0.3341(9) -0.1235(5) 0.061(3) Uani 1 1 d . . .
N6 N -0.5384(13) -0.2278(12) 0.1531(6) 0.090(5) Uani 1 1 d U . .
N7 N -0.5593(9) -0.1169(9) -0.3476(5) 0.064(3) Uani 1 1 d U . .
N8 N -0.4255(9) -0.2432(9) -0.6175(5) 0.060(3) Uani 1 1 d . . .
O42 O 0.3749(13) -0.7707(12) -0.7333(7) 0.167(8) Uani 1 1 d . . .
O1W O -0.506(2) -0.3460(19) -0.2931(8) 0.242(14) Uani 1 1 d . . .
H1WC H -0.4679 -0.3347 -0.3219 0.363 Uiso 1 1 d R . .
H1WA H -0.5682 -0.3434 -0.3036 0.363 Uiso 1 1 d R . .
O49 O -0.5221(8) -0.1125(11) -0.1804(5) 0.0816(11) Uani 0.75 1 d PDU . .
O50 O -1.261(3) 0.355(3) -0.2396(17) 0.073(4) Uani 0.25 1 d PU . .
O2W O -0.3762(17) -0.1195(15) -0.7682(10) 0.079(6) Uani 0.50 1 d PU A 1
H2WB H -0.3337 -0.1441 -0.7948 0.119 Uiso 0.50 1 d PR A 1
H2WC H -0.3375 -0.1155 -0.7419 0.119 Uiso 0.50 1 d PR A 1
N9 N -0.4770(5) -0.0800(9) -0.1345(3) 0.0810(12) Uani 0.50 1 d PDU B 1
C41 C -0.3908(6) -0.0700(11) -0.1098(4) 0.0803(12) Uani 0.50 1 d PDU B 1
H41A H -0.3241 -0.0836 -0.1306 0.096 Uiso 0.50 1 calc PR B 1
C42 C -0.3924(5) -0.0422(12) -0.0581(4) 0.0812(12) Uani 0.50 1 d PDU B 1
H42A H -0.3295 -0.0382 -0.0417 0.097 Uiso 0.50 1 calc PR B 1
C43 C -0.4906(5) -0.0205(12) -0.0312(4) 0.0808(12) Uani 0.50 1 d PDU . 1
C44 C -0.5807(6) -0.0300(13) -0.0514(3) 0.0801(12) Uani 0.50 1 d PDU B 1
H44B H -0.6444 -0.0262 -0.0290 0.096 Uiso 0.50 1 calc PR B 1
C45 C -0.5730(6) -0.0453(15) -0.1062(4) 0.0812(12) Uani 0.50 1 d PDU B 1
H45A H -0.6387 -0.0308 -0.1261 0.097 Uiso 0.50 1 calc PR B 1
N9' N -0.6318(10) -0.0381(14) -0.1873(9) 0.0800(12) Uani 0.25 1 d PDU B 2
C41' C -0.6419(11) 0.0431(16) -0.2288(11) 0.0801(12) Uani 0.25 1 d PDU B 2
H41B H -0.5832 0.0507 -0.2526 0.096 Uiso 0.25 1 calc PR B 2
C42' C -0.7449(12) 0.1122(16) -0.2328(11) 0.0803(12) Uani 0.25 1 d PDU B 2
H42B H -0.7571 0.1711 -0.2611 0.096 Uiso 0.25 1 calc PR B 2
C43' C -0.8326(13) 0.1064(16) -0.2006(11) 0.0802(12) Uani 0.25 1 d PDU B 2
C44' C -0.8060(13) 0.0258(18) -0.1577(11) 0.0802(12) Uani 0.25 1 d PDU B 2
H44C H -0.8622 0.0226 -0.1311 0.096 Uiso 0.25 1 calc PR B 2
C45' C -0.7086(15) -0.0501(19) -0.1490(11) 0.0802(12) Uani 0.25 1 d PDU B 2
H45B H -0.6952 -0.1063 -0.1189 0.096 Uiso 0.25 1 calc PR B 2
N10' N -1.1564(12) 0.293(3) -0.2293(6) 0.0802(13) Uani 0.25 1 d PDU B 2
C46' C -1.1276(11) 0.244(3) -0.1762(7) 0.0804(12) Uani 0.25 1 d PDU B 2
H46A H -1.1798 0.2475 -0.1464 0.096 Uiso 0.25 1 calc PR B 2
C47' C -1.0202(13) 0.191(3) -0.1683(6) 0.0803(12) Uani 0.25 1 d PDU B 2
H47A H -0.9952 0.1662 -0.1306 0.096 Uiso 0.25 1 calc PR B 2
C48' C -0.9462(14) 0.171(3) -0.2108(7) 0.0802(12) Uani 0.25 1 d PDU B 2
C49' C -0.9793(12) 0.234(3) -0.2607(8) 0.0804(12) Uani 0.25 1 d PDU B 2
H49A H -0.9253 0.2372 -0.2887 0.097 Uiso 0.25 1 calc PR B 2
C50' C -1.0850(14) 0.292(3) -0.2728(8) 0.0802(12) Uani 0.25 1 d PDU B 2
H50A H -1.1072 0.3282 -0.3093 0.096 Uiso 0.25 1 calc PR B 2
N60 N 0.3413(19) 0.3926(17) 1.3914(11) 0.157(9) Uani 1 1 d . . .
C61 C 0.317(3) 0.423(3) 1.4280(12) 0.199(15) Uani 1 1 d . . .
C62 C 0.2760(19) 0.4461(18) 1.4806(10) 0.124(9) Uani 1 1 d . . .
H62A H 0.2724 0.3825 1.5050 0.149 Uiso 1 1 calc R . .
H62B H 0.2017 0.4986 1.4775 0.149 Uiso 1 1 calc R . .
C63 C 0.356(2) 0.4896(18) 1.5053(7) 0.130(8) Uani 1 1 d DU . .
H63A H 0.4298 0.4360 1.5081 0.156 Uiso 1 1 calc R . .
H63B H 0.3611 0.5512 1.4795 0.156 Uiso 1 1 calc R . .
C64 C 0.3195(15) 0.5194(12) 1.5617(6) 0.120(9) Uani 1 1 d D . .
H64A H 0.2469 0.5746 1.5576 0.144 Uiso 1 1 calc R . .
H64B H 0.3093 0.4582 1.5857 0.144 Uiso 1 1 calc R . .
C65 C 0.3897(17) 0.5567(16) 1.5921(11) 0.140(11) Uani 1 1 d D . .
H65A H 0.3558 0.5743 1.6286 0.210 Uiso 1 1 calc R . .
H65B H 0.3992 0.6188 1.5697 0.210 Uiso 1 1 calc R . .
H65C H 0.4611 0.5020 1.5984 0.210 Uiso 1 1 calc R . .
O3W O 0.569(2) -0.6410(14) 0.6993(10) 0.092(8) Uani 0.50 1 d P . .
O4W O 0.4675(19) -0.4983(14) 0.7797(10) 0.111(7) Uani 0.50 1 d P . .
O5W O -0.998(4) 0.379(3) -0.3579(18) 0.180(11) 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 O21 1.719(9) . ?
W1 O2 1.828(9) . ?
W1 O10 1.907(10) . ?
W1 O12 1.916(9) . ?
W1 O18 1.989(10) . ?
W1 O7 2.286(7) 2_354 ?
W2 O5 1.660(10) . ?
W2 O1 1.894(9) . ?
W2 O10 1.922(9) . ?
W2 O15 1.922(8) . ?
W2 O13 1.952(9) . ?
W2 O7 2.314(7) 2_354 ?
W3 O28 1.689(10) . ?
W3 O1 1.899(9) . ?
W3 O12 1.908(9) 2_354 ?
W3 O6 1.915(9) . ?
W3 O8 1.924(10) . ?
W3 O7 2.316(7) . ?
W4 O11 1.680(9) . ?
W4 O9 1.865(10) . ?
W4 O6 1.919(10) . ?
W4 O15 1.929(8) 2_354 ?
W4 O2 1.967(9) . ?
W4 O7 2.306(7) . ?
W5 O23 1.660(11) . ?
W5 O18 1.892(9) 2_354 ?
W5 O13 1.922(9) 2_354 ?
W5 O8 1.954(9) . ?
W5 O9 2.012(9) . ?
W5 O7 2.319(8) . ?
W6 O19 1.687(10) . ?
W6 O4 1.846(10) . ?
W6 O17 1.906(10) . ?
W6 O25 1.914(9) . ?
W6 O22 1.968(9) . ?
W6 O27 2.337(8) . ?
W7 O24 1.673(10) . ?
W7 O26 1.899(9) 2_345 ?
W7 O17 1.930(9) 2_345 ?
W7 O16 1.942(9) . ?
W7 O3 1.952(10) . ?
W7 O27 2.341(9) 2_345 ?
W8 O29 1.711(11) . ?
W8 O31 1.846(11) . ?
W8 O16 1.886(9) . ?
W8 O14 1.900(10) . ?
W8 O4 1.959(10) . ?
W8 O27 2.302(8) 2_345 ?
W9 O32 1.638(11) . ?
W9 O22 1.896(9) . ?
W9 O30 1.897(11) . ?
W9 O26 1.948(10) . ?
W9 O31 1.996(10) 2_345 ?
W9 O27 2.290(9) . ?
W10 O20 1.733(11) . ?
W10 O3 1.839(10) . ?
W10 O25 1.906(8) . ?
W10 O30 1.951(11) . ?
W10 O14 1.959(9) 2_345 ?
W10 O27 2.261(9) . ?
Cu1 O43 1.913(9) . ?
Cu1 O41 1.921(11) . ?
Cu1 O48 1.931(10) . ?
Cu1 O46 1.969(12) 1_554 ?
Cu1 O2W 2.35(2) . ?
Cu2 O47 1.956(10) . ?
Cu2 O45 1.970(9) . ?
Cu2 O42 1.994(16) 2_544 ?
Cu2 O44 2.036(16) 2_354 ?
Cu2 O49 2.173(15) . ?
Cu2 O1W 2.28(3) . ?
O7 W1 2.286(7) 2_354 ?
O7 W2 2.314(7) 2_354 ?
O12 W3 1.908(9) 2_354 ?
O13 W5 1.922(9) 2_354 ?
O14 W10 1.959(9) 2_345 ?
O15 W4 1.929(8) 2_354 ?
O17 W7 1.930(9) 2_345 ?
O18 W5 1.892(9) 2_354 ?
O26 W7 1.899(9) 2_345 ?
O27 W8 2.302(8) 2_345 ?
O27 W7 2.341(9) 2_345 ?
O31 W9 1.996(10) 2_345 ?
O41 N1 1.337(17) . ?
O43 N3 1.348(15) . ?
O44 N4 1.34(2) . ?
O44 Cu2 2.036(16) 2_354 ?
O45 N5 1.331(14) . ?
O46 N6 1.311(19) . ?
O46 Cu1 1.969(12) 1_556 ?
O47 N7 1.369(15) . ?
O48 N8 1.375(15) . ?
C1 N1 1.31(2) . ?
C1 C2 1.37(2) . ?
C2 C3 1.43(2) . ?
C3 C4 1.35(2) . ?
C3 C8 1.45(2) . ?
C4 C5 1.43(2) . ?
C5 N1 1.328(19) . ?
C6 N2 1.32(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.42(3) . ?
C10 N2 1.32(3) . ?
C11 N3 1.305(17) . ?
C11 C12 1.45(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.453(19) . ?
C13 C18 1.47(2) . ?
C14 C15 1.35(2) . ?
C15 N3 1.299(19) . ?
C16 C17 1.36(2) . ?
C16 N4 1.36(2) . ?
C17 C18 1.33(3) . ?
C18 C19 1.39(2) . ?
C19 C20 1.37(3) . ?
C20 N4 1.30(3) . ?
C21 N5 1.313(18) . ?
C21 C22 1.35(2) . ?
C22 C23 1.42(2) . ?
C23 C24 1.39(2) . ?
C23 C28 1.49(2) . ?
C24 C25 1.41(2) . ?
C25 N5 1.33(2) . ?
C26 N6 1.32(2) . ?
C26 C27 1.35(2) . ?
C27 C28 1.38(2) . ?
C28 C29 1.40(2) . ?
C29 C30 1.31(2) . ?
C30 N6 1.37(3) . ?
C31 N7 1.311(19) . ?
C31 C32 1.37(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.40(2) . ?
C33 C38 1.44(2) . ?
C34 C35 1.36(2) . ?
C35 N7 1.30(2) . ?
C36 N8 1.32(2) . ?
C36 C37 1.35(2) . ?
C37 C38 1.42(2) . ?
C38 C39 1.39(2) . ?
C39 C40 1.37(2) . ?
C40 N8 1.30(2) . ?
N2 O42 1.281(19) . ?
O42 Cu2 1.994(16) 2_544 ?
O49 N9' 1.448(14) . ?
O49 N9 1.472(14) . ?
O50 N10' 1.35(4) . ?
N9 C45 1.356(8) . ?
N9 C41 1.357(8) . ?
C41 C42 1.349(8) . ?
C42 C43 1.356(7) . ?
C43 C44 1.351(8) . ?
C43 C43 1.650(18) 2_455 ?
C44 C45 1.354(8) . ?
N9' C45' 1.351(17) . ?
N9' C41' 1.355(16) . ?
C41' C42' 1.353(15) . ?
C42' C43' 1.358(16) . ?
C43' C44' 1.357(17) . ?
C43' C48' 1.46(2) . ?
C44' C45' 1.344(16) . ?
N10' C50' 1.351(16) . ?
N10' C46' 1.356(16) . ?
C46' C47' 1.349(15) . ?
C47' C48' 1.352(16) . ?
C48' C49' 1.360(17) . ?
C49' C50' 1.358(16) . ?
N60 C61 1.02(3) . ?
C61 C62 1.38(3) . ?
C62 C63 1.55(4) . ?
C63 C64 1.476(19) . ?
C64 C65 1.47(2) . ?

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
O21 W1 O2 101.3(4) . . ?
O21 W1 O10 102.5(4) . . ?
O2 W1 O10 91.3(4) . . ?
O21 W1 O12 102.7(4) . . ?
O2 W1 O12 92.0(4) . . ?
O10 W1 O12 153.4(4) . . ?
O21 W1 O18 91.7(4) . . ?
O2 W1 O18 167.0(4) . . ?
O10 W1 O18 85.9(4) . . ?
O12 W1 O18 85.0(4) . . ?
O21 W1 O7 167.8(4) . 2_354 ?
O2 W1 O7 90.9(3) . 2_354 ?
O10 W1 O7 77.0(3) . 2_354 ?
O12 W1 O7 76.6(3) . 2_354 ?
O18 W1 O7 76.1(3) . 2_354 ?
O5 W2 O1 100.3(4) . . ?
O5 W2 O10 104.3(4) . . ?
O1 W2 O10 87.9(4) . . ?
O5 W2 O15 102.3(4) . . ?
O1 W2 O15 89.4(4) . . ?
O10 W2 O15 153.2(4) . . ?
O5 W2 O13 95.7(4) . . ?
O1 W2 O13 163.9(4) . . ?
O10 W2 O13 88.1(4) . . ?
O15 W2 O13 87.2(4) . . ?
O5 W2 O7 171.8(4) . 2_354 ?
O1 W2 O7 87.9(3) . 2_354 ?
O10 W2 O7 76.0(3) . 2_354 ?
O15 W2 O7 77.3(3) . 2_354 ?
O13 W2 O7 76.0(3) . 2_354 ?
O28 W3 O1 101.2(4) . . ?
O28 W3 O12 103.6(5) . 2_354 ?
O1 W3 O12 89.1(4) . 2_354 ?
O28 W3 O6 103.8(4) . . ?
O1 W3 O6 87.9(4) . . ?
O12 W3 O6 152.5(4) 2_354 . ?
O28 W3 O8 94.3(5) . . ?
O1 W3 O8 164.5(4) . . ?
O12 W3 O8 87.5(4) 2_354 . ?
O6 W3 O8 88.2(4) . . ?
O28 W3 O7 171.0(4) . . ?
O1 W3 O7 87.8(3) . . ?
O12 W3 O7 76.0(3) 2_354 . ?
O6 W3 O7 76.6(3) . . ?
O8 W3 O7 76.7(3) . . ?
O11 W4 O9 98.7(4) . . ?
O11 W4 O6 102.9(4) . . ?
O9 W4 O6 90.9(4) . . ?
O11 W4 O15 103.2(4) . 2_354 ?
O9 W4 O15 90.7(4) . 2_354 ?
O6 W4 O15 153.3(4) . 2_354 ?
O11 W4 O2 96.5(4) . . ?
O9 W4 O2 164.7(3) . . ?
O6 W4 O2 85.2(3) . . ?
O15 W4 O2 86.3(3) 2_354 . ?
O11 W4 O7 177.4(4) . . ?
O9 W4 O7 78.7(3) . . ?
O6 W4 O7 76.8(3) . . ?
O15 W4 O7 77.4(3) 2_354 . ?
O2 W4 O7 86.0(3) . . ?
O23 W5 O18 104.8(4) . 2_354 ?
O23 W5 O13 104.2(4) . 2_354 ?
O18 W5 O13 89.5(4) 2_354 2_354 ?
O23 W5 O8 103.2(4) . . ?
O18 W5 O8 89.1(4) 2_354 . ?
O13 W5 O8 152.1(4) 2_354 . ?
O23 W5 O9 102.5(4) . . ?
O18 W5 O9 152.7(4) 2_354 . ?
O13 W5 O9 84.5(4) 2_354 . ?
O8 W5 O9 84.1(4) . . ?
O23 W5 O7 178.0(4) . . ?
O18 W5 O7 77.1(3) 2_354 . ?
O13 W5 O7 76.4(3) 2_354 . ?
O8 W5 O7 76.1(3) . . ?
O9 W5 O7 75.6(3) . . ?
O19 W6 O4 101.1(4) . . ?
O19 W6 O17 104.2(4) . . ?
O4 W6 O17 92.0(4) . . ?
O19 W6 O25 102.6(4) . . ?
O4 W6 O25 88.8(4) . . ?
O17 W6 O25 152.5(4) . . ?
O19 W6 O22 94.2(4) . . ?
O4 W6 O22 164.6(4) . . ?
O17 W6 O22 85.5(4) . . ?
O25 W6 O22 86.5(4) . . ?
O19 W6 O27 168.9(4) . . ?
O4 W6 O27 89.7(4) . . ?
O17 W6 O27 77.6(3) . . ?
O25 W6 O27 74.9(3) . . ?
O22 W6 O27 74.9(3) . . ?
O24 W7 O26 98.0(5) . 2_345 ?
O24 W7 O17 102.9(4) . 2_345 ?
O26 W7 O17 88.9(4) 2_345 2_345 ?
O24 W7 O16 104.8(4) . . ?
O26 W7 O16 88.5(4) 2_345 . ?
O17 W7 O16 152.3(4) 2_345 . ?
O24 W7 O3 99.5(4) . . ?
O26 W7 O3 162.6(4) 2_345 . ?
O17 W7 O3 87.4(4) 2_345 . ?
O16 W7 O3 86.9(4) . . ?
O24 W7 O27 173.9(4) . 2_345 ?
O26 W7 O27 75.9(4) 2_345 2_345 ?
O17 W7 O27 77.1(3) 2_345 2_345 ?
O16 W7 O27 75.6(4) . 2_345 ?
O3 W7 O27 86.6(4) . 2_345 ?
O29 W8 O31 98.0(5) . . ?
O29 W8 O16 101.9(5) . . ?
O31 W8 O16 89.3(4) . . ?
O29 W8 O14 104.4(5) . . ?
O31 W8 O14 89.8(4) . . ?
O16 W8 O14 153.6(4) . . ?
O29 W8 O4 97.5(5) . . ?
O31 W8 O4 164.5(4) . . ?
O16 W8 O4 86.2(4) . . ?
O14 W8 O4 87.7(4) . . ?
O29 W8 O27 174.8(5) . 2_345 ?
O31 W8 O27 76.9(4) . 2_345 ?
O16 W8 O27 77.6(4) . 2_345 ?
O14 W8 O27 76.5(4) . 2_345 ?
O4 W8 O27 87.6(3) . 2_345 ?
O32 W9 O22 103.0(4) . . ?
O32 W9 O30 105.0(5) . . ?
O22 W9 O30 90.8(4) . . ?
O32 W9 O26 103.0(5) . . ?
O22 W9 O26 86.2(4) . . ?
O30 W9 O26 151.8(4) . . ?
O32 W9 O31 105.2(5) . 2_345 ?
O22 W9 O31 151.5(4) . 2_345 ?
O30 W9 O31 86.2(4) . 2_345 ?
O26 W9 O31 83.4(4) . 2_345 ?
O32 W9 O27 179.3(5) . . ?
O22 W9 O27 77.3(3) . . ?
O30 W9 O27 75.6(4) . . ?
O26 W9 O27 76.3(4) . . ?
O31 W9 O27 74.4(4) 2_345 . ?
O20 W10 O3 99.4(5) . . ?
O20 W10 O25 104.1(4) . . ?
O3 W10 O25 90.8(4) . . ?
O20 W10 O30 95.4(5) . . ?
O3 W10 O30 165.2(4) . . ?
O25 W10 O30 86.9(4) . . ?
O20 W10 O14 102.1(4) . 2_345 ?
O3 W10 O14 89.9(4) . 2_345 ?
O25 W10 O14 153.3(4) . 2_345 ?
O30 W10 O14 85.7(4) . 2_345 ?
O20 W10 O27 170.7(4) . . ?
O3 W10 O27 89.9(4) . . ?
O25 W10 O27 76.9(3) . . ?
O30 W10 O27 75.3(4) . . ?
O14 W10 O27 76.4(3) 2_345 . ?
O43 Cu1 O41 176.7(5) . . ?
O43 Cu1 O48 90.0(4) . . ?
O41 Cu1 O48 91.6(4) . . ?
O43 Cu1 O46 89.3(5) . 1_554 ?
O41 Cu1 O46 89.3(5) . 1_554 ?
O48 Cu1 O46 176.1(6) . 1_554 ?
O43 Cu1 O2W 82.9(6) . . ?
O41 Cu1 O2W 94.1(6) . . ?
O48 Cu1 O2W 92.1(7) . . ?
O46 Cu1 O2W 91.7(7) 1_554 . ?
O47 Cu2 O45 176.3(4) . . ?
O47 Cu2 O42 86.7(5) . 2_544 ?
O45 Cu2 O42 96.9(5) . 2_544 ?
O47 Cu2 O44 94.3(5) . 2_354 ?
O45 Cu2 O44 82.0(5) . 2_354 ?
O42 Cu2 O44 172.4(8) 2_544 2_354 ?
O47 Cu2 O49 85.4(5) . . ?
O45 Cu2 O49 95.3(4) . . ?
O42 Cu2 O49 91.7(7) 2_544 . ?
O44 Cu2 O49 95.9(7) 2_354 . ?
O47 Cu2 O1W 96.7(6) . . ?
O45 Cu2 O1W 82.9(6) . . ?
O42 Cu2 O1W 84.0(9) 2_544 . ?
O44 Cu2 O1W 88.4(9) 2_354 . ?
O49 Cu2 O1W 175.1(7) . . ?
W2 O1 W3 174.3(5) . . ?
W1 O2 W4 175.6(4) . . ?
W10 O3 W7 174.0(6) . . ?
W6 O4 W8 174.8(5) . . ?
W3 O6 W4 116.6(4) . . ?
W1 O7 W4 178.7(4) 2_354 . ?
W1 O7 W2 90.3(3) 2_354 2_354 ?
W4 O7 W2 89.7(3) . 2_354 ?
W1 O7 W3 90.2(3) 2_354 . ?
W4 O7 W3 89.8(3) . . ?
W2 O7 W3 178.5(4) 2_354 . ?
W1 O7 W5 91.1(3) 2_354 . ?
W4 O7 W5 90.2(3) . . ?
W2 O7 W5 90.7(3) 2_354 . ?
W3 O7 W5 90.7(2) . . ?
W3 O8 W5 116.4(4) . . ?
W4 O9 W5 115.4(4) . . ?
W1 O10 W2 116.7(4) . . ?
W3 O12 W1 117.0(5) 2_354 . ?
W5 O13 W2 116.7(5) 2_354 . ?
W8 O14 W10 115.6(4) . 2_345 ?
W2 O15 W4 115.5(4) . 2_354 ?
W8 O16 W7 117.2(5) . . ?
W6 O17 W7 116.8(4) . 2_345 ?
W5 O18 W1 115.7(5) 2_354 . ?
W9 O22 W6 117.0(4) . . ?
W10 O25 W6 117.5(5) . . ?
W7 O26 W9 117.3(5) 2_345 . ?
W10 O27 W9 92.1(3) . . ?
W10 O27 W8 91.4(3) . 2_345 ?
W9 O27 W8 91.3(3) . 2_345 ?
W10 O27 W6 90.5(3) . . ?
W9 O27 W6 90.8(3) . . ?
W8 O27 W6 177.1(4) 2_345 . ?
W10 O27 W7 177.4(4) . 2_345 ?
W9 O27 W7 90.4(4) . 2_345 ?
W8 O27 W7 89.4(3) 2_345 2_345 ?
W6 O27 W7 88.6(3) . 2_345 ?
W9 O30 W10 116.8(5) . . ?
W8 O31 W9 117.4(5) . 2_345 ?
N1 O41 Cu1 126.0(10) . . ?
N3 O43 Cu1 118.6(8) . . ?
N4 O44 Cu2 136.4(12) . 2_354 ?
N5 O45 Cu2 118.9(8) . . ?
N6 O46 Cu1 119.9(10) . 1_556 ?
N7 O47 Cu2 116.2(8) . . ?
N8 O48 Cu1 120.1(8) . . ?
N1 C1 C2 122.4(15) . . ?
C1 C2 C3 119.0(15) . . ?
C4 C3 C2 118.3(15) . . ?
C4 C3 C8 120.8(14) . . ?
C2 C3 C8 120.9(15) . . ?
C3 C4 C5 118.5(15) . . ?
N1 C5 C4 121.2(17) . . ?
N2 C6 C7 122.8(18) . . ?
C6 C7 C8 120.7(15) . . ?
C9 C8 C7 117.2(15) . . ?
C9 C8 C3 120.1(16) . . ?
C7 C8 C3 122.6(14) . . ?
C8 C9 C10 118.3(18) . . ?
N2 C10 C9 123.2(15) . . ?
N3 C11 C12 119.9(14) . . ?
C13 C12 C11 119.0(14) . . ?
C12 C13 C14 115.7(14) . . ?
C12 C13 C18 122.7(14) . . ?
C14 C13 C18 121.5(15) . . ?
C15 C14 C13 119.5(15) . . ?
N3 C15 C14 123.3(13) . . ?
C17 C16 N4 119(2) . . ?
C18 C17 C16 122.4(19) . . ?
C17 C18 C19 116.7(16) . . ?
C17 C18 C13 122.4(15) . . ?
C19 C18 C13 120.9(16) . . ?
C20 C19 C18 120.4(19) . . ?
N4 C20 C19 121.0(17) . . ?
N5 C21 C22 118.7(15) . . ?
C21 C22 C23 124.1(15) . . ?
C24 C23 C22 114.2(13) . . ?
C24 C23 C28 122.1(14) . . ?
C22 C23 C28 123.7(14) . . ?
C23 C24 C25 120.3(14) . . ?
N5 C25 C24 119.7(14) . . ?
N6 C26 C27 118.9(17) . . ?
C26 C27 C28 121.4(17) . . ?
C27 C28 C29 117.4(16) . . ?
C27 C28 C23 120.3(15) . . ?
C29 C28 C23 122.0(16) . . ?
C30 C29 C28 119.5(19) . . ?
C29 C30 N6 121.3(19) . . ?
N7 C31 C32 119.3(16) . . ?
C31 C32 C33 122.7(15) . . ?
C32 C33 C34 113.0(15) . . ?
C32 C33 C38 123.1(15) . . ?
C34 C33 C38 123.9(16) . . ?
C35 C34 C33 122.7(17) . . ?
N7 C35 C34 119.8(14) . . ?
N8 C36 C37 120.3(16) . . ?
C36 C37 C38 119.9(14) . . ?
C39 C38 C37 116.3(13) . . ?
C39 C38 C33 122.1(14) . . ?
C37 C38 C33 121.1(13) . . ?
C40 C39 C38 120.1(15) . . ?
N8 C40 C39 120.3(15) . . ?
C1 N1 C5 120.3(15) . . ?
C1 N1 O41 119.7(13) . . ?
C5 N1 O41 119.9(14) . . ?
O42 N2 C10 118.9(16) . . ?
O42 N2 C6 123.6(17) . . ?
C10 N2 C6 117.3(15) . . ?
C15 N3 C11 122.3(13) . . ?
C15 N3 O43 119.9(11) . . ?
C11 N3 O43 117.0(12) . . ?
C20 N4 O44 116.6(17) . . ?
C20 N4 C16 119.7(17) . . ?
O44 N4 C16 123.7(18) . . ?
C21 N5 C25 123.0(13) . . ?
C21 N5 O45 121.4(13) . . ?
C25 N5 O45 115.5(12) . . ?
O46 N6 C26 118.3(17) . . ?
O46 N6 C30 121.0(17) . . ?
C26 N6 C30 120.6(16) . . ?
C35 N7 C31 121.8(14) . . ?
C35 N7 O47 117.7(12) . . ?
C31 N7 O47 120.3(13) . . ?
C40 N8 C36 123.0(14) . . ?
C40 N8 O48 117.1(12) . . ?
C36 N8 O48 119.6(13) . . ?
N2 O42 Cu2 137.6(14) . 2_544 ?
N9' O49 N9 104.0(14) . . ?
N9' O49 Cu2 102.1(12) . . ?
N9 O49 Cu2 152.9(8) . . ?
C45 N9 C41 114.3(8) . . ?
C45 N9 O49 95.6(7) . . ?
C41 N9 O49 150.1(8) . . ?
C42 C41 N9 125.1(7) . . ?
C41 C42 C43 114.8(8) . . ?
C44 C43 C42 124.8(9) . . ?
C44 C43 C43 113.7(8) . 2_455 ?
C42 C43 C43 121.5(9) . 2_455 ?
C43 C44 C45 114.5(8) . . ?
C44 C45 N9 123.8(8) . . ?
C45' N9' C41' 127.2(14) . . ?
C45' N9' O49 117.9(14) . . ?
C41' N9' O49 114.5(13) . . ?
C42' C41' N9' 112.6(15) . . ?
C41' C42' C43' 127.0(16) . . ?
C44' C43' C42' 112.6(15) . . ?
C44' C43' C48' 120.8(17) . . ?
C42' C43' C48' 126.4(17) . . ?
C45' C44' C43' 127.1(17) . . ?
C44' C45' N9' 113.0(16) . . ?
C50' N10' O50 116(2) . . ?
C50' N10' C46' 124.2(14) . . ?
O50 N10' C46' 119(2) . . ?
C47' C46' N10' 115.8(14) . . ?
C46' C47' C48' 123.8(15) . . ?
C47' C48' C49' 114.5(17) . . ?
C47' C48' C43' 121.8(16) . . ?
C49' C48' C43' 122.2(16) . . ?
C50' C49' C48' 123.9(17) . . ?
N10' C50' C49' 115.4(16) . . ?
N60 C61 C62 167(5) . . ?
C61 C62 C63 106(2) . . ?
C64 C63 C62 111(2) . . ?
C65 C64 C63 118(2) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.363
