# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2t
_database_code_depnum_ccdc_archive 'CCDC 1063960'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 B Co2.50 N24 O46 W12'
_chemical_formula_weight         4073.53

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   11.7046(9)
_cell_length_b                   14.5353(11)
_cell_length_c                   28.585(2)
_cell_angle_alpha                85.5140(10)
_cell_angle_beta                 78.9940(10)
_cell_angle_gamma                66.8170(10)
_cell_volume                     4388.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3689
_exptl_absorpt_coefficient_mu    16.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1247
_exptl_absorpt_correction_T_max  0.1399
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22991
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15268
_reflns_number_gt                12484
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree.
 The restrained commands 'AFIX 69', 'AFIX 59', 'AFIX 0', 'DELU' 'DFIX' were
 used to restrain the bond lengths and bond angles of the organic ligands.
 Furthermore, some non-H atoms are refined with the restraint commands 
 'ISOR' so as to avoid the ADP and NPD problems. The refinement details are 
 as follows:
 ISOR 0.01  O7 O24 O28 O33
 ISOR 0.005 O16
 ISOR 0.01 C1 C3 C4 C13 C22 C44 C46 C49 C53 C54
 DFIX 1.39 0.01 N1 N2 N2 C1 C1 N3 N3 C2 C2 N1
 DFIX 1.39 0.01 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C4
 DFIX 1.39 0.01 N16 C31 C31 N17 N17 N25 N25 C32 C32 N16
 DFIX 1.47 0.01 C3 N3 C3 C4 C10 C7 C10 N25
 DFIX  1.39 0.01 N4 C13 C13 N5 N5 N6 N6 C14 C14 N4
 DFIX  1.39 0.01 C16 C17 C17 C18 C18 C19 C19 C20 C20 C21 C21 C16
 DFIX  1.39 0.01 N8 C23 C23 N7 N7 N9 N9 C24 C24 N8
 DFIX  1.47 0.01 C15 N6 C15 C16 C22 N7 C22 C19
 DFIX 1.39 0.01 N10 C37 C37 N11 N11 N12 N12 C38 C38 N10
 DFIX 1.38 0.01 C40 C53 C40 C54
 DFIX 1.47 0.01 C39 N11 C39 C40
 DFIX 1.39 0.01 N13 C25 C25 N15 N15 N14 N14 C26 C26 N13
 DFIX 1.41 0.01 C28 C29 C28 C30
 DFIX 1.47 0.01 C27 N14 C27 C28
 DFIX 1.39 0.01 N19 C41 C41 N20 N20 N21 N21 C42 C42 N19
 DFIX 1.40 0.01 C44 C45 C44 C46
 DFIX 1.47 0.01 C43 N21 C43 C44
 DFIX 1.39 0.01 N22 C47 C47 N23 N23 N24 N24 C48 C48 N22
 DFIX 1.385 0.01 C50 C51 C50 C52
 DFIX 1.47 0.01 C49 C50 C49 N24
 DFIX  0.85 0.01 O3W H3WA O3W H3WB
 DFIX  1.40 0.01 H3WA H3WB
 ISOR  0.01 O3W
  
 The above refinement led to the high restaint value of 279.
 In the final refinement, only partial solvent water molecules can be 
 assigned from the residual peaks. Thus, the SQUEEZE program was used
 to remove the contribution of disordered moieties from all of the 
 observed structure factors, leaving a "squeezed-dry" dataset for
 the final refinement. 
 Such new hkl file was further used to refine the final crystal
 data. Based on the elemental analysis, TG analysis and the SQUEEZE
 calculation results, another one lattice water molecule is 
 directly included in the final molecular formula. The SQUEEZE
 calculation results are as follows:
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 143.0 21.0
2 0.247 0.922 0.552 9.9 0.1
3 0.500 0.500 0.000 30.2 6.7
4 0.752 0.078 0.448 9.9 1.2
_platon_squeeze_details          
;
;

_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)+(0.0483P)²+8.0272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15268
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Co1 Co 1.51744(14) 0.35577(11) 0.77552(5) 0.0126(3) Uani 1 1 d . . .
Co2 Co 0.26562(14) 0.94023(11) 0.70726(5) 0.0139(3) Uani 1 1 d . . .
Co3 Co 1.0000 0.5000 1.0000 0.0168(5) Uani 1 2 d S . .
B1 B 0.8703(12) 0.6665(10) 0.7628(4) 0.013(3) Uani 1 1 d . . .
W1 W 0.98987(4) 0.40349(3) 0.780234(18) 0.01668(11) Uani 1 1 d . . .
W2 W 0.97034(4) 0.55107(3) 0.866935(16) 0.01473(11) Uani 1 1 d . . .
W3 W 0.63521(4) 0.69172(4) 0.863126(16) 0.01399(11) Uani 1 1 d . . .
W4 W 0.76260(4) 0.92568(3) 0.751080(17) 0.01304(11) Uani 1 1 d . . .
W5 W 0.65888(4) 0.54886(3) 0.773939(17) 0.01359(11) Uani 1 1 d . . .
W6 W 0.78524(4) 0.76572(4) 0.653851(17) 0.01608(11) Uani 1 1 d . . .
W7 W 0.55008(4) 0.79388(3) 0.761484(16) 0.01147(11) Uani 1 1 d . . .
W8 W 0.84930(4) 0.82287(3) 0.852606(16) 0.01321(11) Uani 1 1 d . . .
W9 W 1.08786(4) 0.63917(4) 0.657210(17) 0.01750(12) Uani 1 1 d . . .
W10 W 1.06330(4) 0.79659(3) 0.755837(17) 0.01273(11) Uani 1 1 d . . .
W11 W 1.18200(4) 0.52422(3) 0.769165(18) 0.01542(11) Uani 1 1 d . . .
W12 W 0.89584(5) 0.51863(4) 0.667344(18) 0.01935(12) Uani 1 1 d . . .
O1 O 1.2166(8) 0.6282(7) 0.6155(3) 0.031(2) Uani 1 1 d . . .
O2 O 0.7184(8) 0.8351(6) 0.6079(3) 0.025(2) Uani 1 1 d . . .
O3 O 1.0476(7) 0.5336(6) 0.6377(3) 0.0211(19) Uani 1 1 d . . .
O4 O 1.3445(7) 0.4704(6) 0.7635(3) 0.0205(19) Uani 1 1 d . . .
O5 O 1.0261(8) 0.2775(6) 0.7801(3) 0.029(2) Uani 1 1 d . . .
O6 O 0.8054(7) 0.6368(6) 0.6350(3) 0.0203(19) Uani 1 1 d . . .
O7 O 1.1572(7) 0.4027(6) 0.7670(3) 0.0200(18) Uani 1 1 d U . .
O8 O 0.6867(7) 1.0476(6) 0.7380(3) 0.027(2) Uani 1 1 d . . .
O9 O 0.9899(8) 0.5218(6) 0.9255(3) 0.0210(19) Uani 1 1 d . . .
O10 O 0.5994(7) 0.5892(5) 0.8402(3) 0.0144(17) Uani 1 1 d . . .
O11 O 0.9847(7) 0.4242(6) 0.8466(3) 0.0198(18) Uani 1 1 d . . .
O12 O 0.9604(8) 0.7336(6) 0.6261(3) 0.0210(19) Uani 1 1 d . . .
O13 O 0.5455(8) 0.7035(7) 0.9188(3) 0.028(2) Uani 1 1 d . . .
O14 O 0.5131(7) 0.7858(6) 0.8296(3) 0.0175(18) Uani 1 1 d . . .
O15 O 0.8364(8) 0.8765(6) 0.9053(3) 0.025(2) Uani 1 1 d . . .
O16 O 1.1429(7) 0.5174(5) 0.8381(3) 0.0162(17) Uani 1 1 d U . .
O17 O 0.8958(9) 0.4327(7) 0.6297(3) 0.033(2) Uani 1 1 d . . .
O18 O 0.5281(7) 0.6714(6) 0.7595(3) 0.0150(17) Uani 1 1 d . . .
O19 O 1.0049(7) 0.8325(5) 0.8210(3) 0.0145(17) Uani 1 1 d . . .
O20 O 0.8839(6) 0.7597(5) 0.7751(2) 0.0094(16) Uani 1 1 d . . .
O21 O 1.1542(7) 0.6619(6) 0.7746(3) 0.0160(17) Uani 1 1 d . . .
O22 O 0.7597(7) 0.9368(6) 0.8183(3) 0.0155(17) Uani 1 1 d . . .
O23 O 0.9320(7) 0.9151(5) 0.7398(3) 0.0145(17) Uani 1 1 d . . .
O24 O 1.1654(7) 0.5498(6) 0.7049(3) 0.0206(19) Uani 1 1 d U . .
O25 O 0.9776(7) 0.4366(6) 0.7148(3) 0.0199(18) Uani 1 1 d . . .
O26 O 1.0823(7) 0.7433(6) 0.6955(3) 0.0172(18) Uani 1 1 d . . .
O27 O 1.1812(8) 0.8407(6) 0.7448(3) 0.0215(19) Uani 1 1 d . . .
O28 O 0.8978(7) 0.6530(5) 0.7089(3) 0.0120(16) Uani 1 1 d U . .
O29 O 0.8100(7) 0.4574(5) 0.7910(3) 0.0157(17) Uani 1 1 d . . .
O30 O 0.9634(7) 0.5773(5) 0.7859(3) 0.0120(16) Uani 1 1 d . . .
O31 O 0.7366(7) 0.6719(5) 0.7822(3) 0.0099(16) Uani 1 1 d . . .
O32 O 0.7412(7) 0.5386(6) 0.7109(3) 0.0177(18) Uani 1 1 d . . .
O33 O 0.7917(7) 0.8661(6) 0.6911(3) 0.0156(17) Uani 1 1 d U . .
O34 O 0.6232(7) 0.8857(5) 0.7683(3) 0.0134(17) Uani 1 1 d . . .
O35 O 0.4028(7) 0.8775(6) 0.7519(3) 0.0187(18) Uani 1 1 d . . .
O36 O 0.7073(7) 0.7880(6) 0.8657(3) 0.0148(17) Uani 1 1 d . . .
O37 O 0.9465(7) 0.6870(6) 0.8679(3) 0.0174(18) Uani 1 1 d . . .
O38 O 0.7923(7) 0.5933(5) 0.8756(3) 0.0155(17) Uani 1 1 d . . .
O39 O 0.5790(7) 0.4728(6) 0.7731(3) 0.0209(19) Uani 1 1 d . . .
O40 O 0.6380(7) 0.7732(6) 0.6980(3) 0.0160(17) Uani 1 1 d . . .
N1 N 1.5740(8) 0.3345(6) 0.7018(2) 0.021(2) Uani 1 1 d GDU . .
N2 N 1.6143(9) 0.2480(5) 0.6766(3) 0.048(3) Uani 1 1 d GDU . .
C1 C 1.6334(9) 0.2709(5) 0.6292(2) 0.022(3) Uani 1 1 d GDU . .
H1 H 1.6609 0.2259 0.6041 0.022 Uiso 1 1 calc R . .
N3 N 1.6048(9) 0.3715(6) 0.6251(2) 0.037(3) Uani 1 1 d GDU . .
C2 C 1.5680(10) 0.4108(5) 0.6700(3) 0.043(4) Uani 1 1 d GDU . .
H2 H 1.5434 0.4777 0.6776 0.043 Uiso 1 1 calc R . .
C3 C 1.6171(17) 0.4207(12) 0.5789(4) 0.054(4) Uani 1 1 d DU . .
H3A H 1.7059 0.4039 0.5663 0.054 Uiso 1 1 calc R . .
H3B H 1.5773 0.4926 0.5833 0.054 Uiso 1 1 calc R . .
C4 C 1.5591(10) 0.3914(7) 0.5438(3) 0.043(3) Uani 1 1 d GDU . .
C5 C 1.6366(8) 0.3303(8) 0.5061(3) 0.051(4) Uani 1 1 d GDU . .
H5 H 1.7238 0.3066 0.5034 0.051 Uiso 1 1 calc R . .
C6 C 1.5842(8) 0.3043(7) 0.4723(3) 0.043(4) Uani 1 1 d GDU . .
H6 H 1.6362 0.2632 0.4469 0.043 Uiso 1 1 calc R . .
C7 C 1.4543(9) 0.3395(7) 0.4762(3) 0.033(3) Uani 1 1 d GDU . .
C8 C 1.3769(8) 0.4006(7) 0.5139(3) 0.044(4) Uani 1 1 d GDU . .
H8 H 1.2896 0.4243 0.5166 0.044 Uiso 1 1 calc R . .
C9 C 1.4293(9) 0.4266(7) 0.5477(3) 0.045(3) Uani 1 1 d GDU . .
H9 H 1.3772 0.4677 0.5730 0.045 Uiso 1 1 calc R . .
C10 C 1.3932(10) 0.3131(10) 0.4412(3) 0.035(4) Uani 1 1 d D . .
H10A H 1.3635 0.2616 0.4548 0.035 Uiso 1 1 calc R . .
H10B H 1.3203 0.3716 0.4352 0.035 Uiso 1 1 calc R . .
N16 N 1.6234(7) 0.1842(5) 0.3388(2) 0.020(2) Uani 1 1 d GDU . .
C31 C 1.6033(8) 0.2823(5) 0.3283(2) 0.026(3) Uani 1 1 d GDU . .
H31 H 1.6438 0.3057 0.3018 0.026 Uiso 1 1 calc R . .
N17 N 1.5130(7) 0.3401(4) 0.3638(3) 0.029(2) Uani 1 1 d GDU . .
N25 N 1.4773(7) 0.2776(5) 0.3962(2) 0.024(2) Uani 1 1 d GDU . .
C32 C 1.5456(7) 0.1813(5) 0.3808(2) 0.022(3) Uani 1 1 d GDU . .
H32 H 1.5400 0.1240 0.3961 0.022 Uiso 1 1 calc R . .
N4 N 1.4452(7) 0.2427(5) 0.7841(3) 0.019(2) Uani 1 1 d GDU . .
C13 C 1.3846(7) 0.2121(5) 0.7560(2) 0.020(2) Uani 1 1 d GDU . .
H13 H 1.3621 0.2409 0.7272 0.020 Uiso 1 1 calc R . .
N5 N 1.3630(7) 0.1318(5) 0.7776(2) 0.022(2) Uani 1 1 d GDU . .
N6 N 1.4102(7) 0.1127(5) 0.8191(2) 0.019(2) Uani 1 1 d GDU . .
C14 C 1.4610(7) 0.1812(6) 0.8231(2) 0.022(3) Uani 1 1 d GDU . .
H14 H 1.4995 0.1853 0.8481 0.022 Uiso 1 1 calc R . .
C15 C 1.3933(9) 0.0383(8) 0.8538(4) 0.024(3) Uani 1 1 d D . .
H15A H 1.4212 0.0448 0.8828 0.024 Uiso 1 1 calc R . .
H15B H 1.4438 -0.0284 0.8412 0.024 Uiso 1 1 calc R . .
C16 C 1.2590(6) 0.0529(6) 0.8646(3) 0.022(3) Uani 1 1 d GDU . .
C17 C 1.2225(6) -0.0258(5) 0.8604(3) 0.024(3) Uani 1 1 d GDU . .
H17 H 1.2833 -0.0895 0.8528 0.024 Uiso 1 1 calc R . .
C18 C 1.0951(7) -0.0092(5) 0.8676(3) 0.029(3) Uani 1 1 d GDU . .
H18 H 1.0707 -0.0619 0.8648 0.029 Uiso 1 1 calc R . .
C19 C 1.0043(6) 0.0860(6) 0.8790(3) 0.026(3) Uani 1 1 d GDU . .
C20 C 1.0408(6) 0.1646(5) 0.8831(3) 0.036(3) Uani 1 1 d GDU . .
H20 H 0.9800 0.2284 0.8908 0.036 Uiso 1 1 calc R . .
C21 C 1.1682(7) 0.1481(5) 0.8760(3) 0.035(3) Uani 1 1 d GDU . .
H21 H 1.1926 0.2008 0.8788 0.035 Uiso 1 1 calc R . .
C22 C 0.8687(9) 0.1045(10) 0.8849(4) 0.034(3) Uani 1 1 d DU . .
H22A H 0.8582 0.0412 0.8884 0.034 Uiso 1 1 calc R . .
H22B H 0.8234 0.1434 0.9135 0.034 Uiso 1 1 calc R . .
N8 N 0.6892(6) 0.2570(5) 0.7966(3) 0.024(2) Uani 1 1 d GDU . .
C23 C 0.7040(7) 0.2369(6) 0.8430(2) 0.031(3) Uani 1 1 d GDU . .
H23 H 0.6474 0.2708 0.8695 0.031 Uiso 1 1 calc R . .
N7 N 0.8167(7) 0.1583(6) 0.8438(2) 0.026(2) Uani 1 1 d GDU . .
N9 N 0.8716(6) 0.1298(5) 0.7978(3) 0.035(3) Uani 1 1 d GDU . .
C24 C 0.7927(8) 0.1907(6) 0.7686(2) 0.030(3) Uani 1 1 d GDU . .
H24 H 0.8070 0.1877 0.7355 0.030 Uiso 1 1 calc R . .
N10 N 0.1167(7) 1.0020(6) 0.6689(3) 0.026(2) Uani 1 1 d GDU . .
C37 C 0.0682(8) 0.9531(5) 0.6442(3) 0.030(3) Uani 1 1 d GDU . .
H37 H 0.1014 0.8848 0.6383 0.030 Uiso 1 1 calc R . .
N11 N -0.0377(7) 1.0226(7) 0.6297(3) 0.034(3) Uani 1 1 d GDU . .
N12 N -0.0547(7) 1.1144(6) 0.6455(3) 0.049(3) Uani 1 1 d GDU . .
C38 C 0.0408(8) 1.1016(5) 0.6697(3) 0.040(3) Uani 1 1 d GDU . .
H38 H 0.0520 1.1518 0.6841 0.040 Uiso 1 1 calc R . .
C39 C -0.1142(13) 1.0054(14) 0.5994(4) 0.052(5) Uani 1 1 d D . .
H39A H -0.1981 1.0579 0.6046 0.052 Uiso 1 1 calc R . .
H39B H -0.1221 0.9420 0.6079 0.052 Uiso 1 1 calc R . .
C40 C -0.0577(13) 1.0041(11) 0.5489(4) 0.039(4) Uani 1 1 d D . .
C53 C -0.052(2) 1.0852(14) 0.5222(8) 0.096(7) Uani 1 1 d DU . .
H53 H -0.0842 1.1465 0.5377 0.096 Uiso 1 1 calc R . .
C54 C 0.003(2) 0.9162(13) 0.5239(7) 0.089(7) Uani 1 1 d DU . .
H54 H 0.0110 0.8561 0.5396 0.089 Uiso 1 1 calc R . .
N13 N 0.3650(7) 1.0271(6) 0.6722(2) 0.020(2) Uani 1 1 d GDU . .
C26 C 0.3373(7) 1.0822(6) 0.6318(3) 0.033(3) Uani 1 1 d GDU . .
H26 H 0.2640 1.0984 0.6193 0.033 Uiso 1 1 calc R . .
N14 N 0.4362(7) 1.1092(6) 0.6132(2) 0.029(2) Uani 1 1 d GDU . .
N15 N 0.5250(6) 1.0709(6) 0.6420(3) 0.030(3) Uani 1 1 d GDU . .
C25 C 0.4810(7) 1.0201(6) 0.6785(3) 0.027(3) Uani 1 1 d GDU . .
H25 H 0.5226 0.9867 0.7032 0.027 Uiso 1 1 calc R . .
C27 C 0.4598(17) 1.1529(10) 0.5669(3) 0.051(5) Uani 1 1 d D . .
H27A H 0.5330 1.1700 0.5642 0.051 Uiso 1 1 calc R . .
H27B H 0.3876 1.2133 0.5624 0.051 Uiso 1 1 calc R . .
C28 C 0.4822(12) 1.0779(10) 0.5313(4) 0.038(4) Uani 1 1 d D . .
C29 C 0.5995(13) 0.9981(11) 0.5205(6) 0.048(4) Uani 1 1 d D . .
H29 H 0.6663 0.9960 0.5342 0.048 Uiso 1 1 calc R . .
C30 C 0.3813(14) 1.0798(14) 0.5111(6) 0.056(5) Uani 1 1 d D . .
H30 H 0.3024 1.1315 0.5182 0.056 Uiso 1 1 calc R . .
N19 N 0.9119(8) 0.3981(6) 1.0009(3) 0.027(2) Uani 1 1 d GDU . .
C41 C 0.8442(10) 0.3903(7) 0.9683(3) 0.045(4) Uani 1 1 d GDU . .
H41 H 0.8272 0.4303 0.9414 0.045 Uiso 1 1 calc R . .
N20 N 0.8059(10) 0.3129(7) 0.9822(3) 0.054(4) Uani 1 1 d GDU . .
N21 N 0.8499(10) 0.2729(6) 1.0234(3) 0.045(3) Uani 1 1 d GDU . .
C42 C 0.9154(9) 0.3256(6) 1.0350(3) 0.039(4) Uani 1 1 d GDU . .
H42 H 0.9552 0.3142 1.0613 0.039 Uiso 1 1 calc R . .
C43 C 0.8300(16) 0.1859(8) 1.0464(5) 0.057(5) Uani 1 1 d D . .
H43A H 0.7435 0.1939 1.0469 0.057 Uiso 1 1 calc R . .
H43B H 0.8430 0.1817 1.0791 0.057 Uiso 1 1 calc R . .
C44 C 0.9165(12) 0.0925(9) 1.0214(5) 0.040(4) Uani 1 1 d DU . .
C45 C 0.8703(16) 0.0226(11) 1.0105(5) 0.044(4) Uani 1 1 d D . .
H45 H 0.7842 0.0366 1.0171 0.044 Uiso 1 1 calc R . .
C46 C 1.0466(12) 0.0662(11) 1.0100(5) 0.038(4) Uani 1 1 d DU . .
H46 H 1.0788 0.1118 1.0168 0.038 Uiso 1 1 calc R . .
N22 N 1.1770(7) 0.3818(6) 0.9796(3) 0.027(2) Uani 1 1 d GDU . .
C47 C 1.2042(8) 0.3309(7) 0.9378(3) 0.067(6) Uani 1 1 d GDU . .
H47 H 1.1499 0.3419 0.9162 0.067 Uiso 1 1 calc R . .
N23 N 1.3253(8) 0.2607(7) 0.9336(3) 0.052(4) Uani 1 1 d GDU . .
N24 N 1.3730(6) 0.2683(6) 0.9727(3) 0.031(3) Uani 1 1 d GDU . .
C48 C 1.2814(8) 0.3431(6) 1.0011(3) 0.034(3) Uani 1 1 d GDU . .
H48 H 1.2887 0.3640 1.0299 0.034 Uiso 1 1 calc R . .
C49 C 1.4972(10) 0.1977(8) 0.9799(5) 0.037(4) Uani 1 1 d DU . .
H49A H 1.5215 0.2203 1.0060 0.037 Uiso 1 1 calc R . .
H49B H 1.5584 0.1957 0.9514 0.037 Uiso 1 1 calc R . .
C50 C 1.4989(12) 0.0965(8) 0.9905(4) 0.034(3) Uani 1 1 d D . .
C51 C 1.4316(15) 0.0759(12) 1.0321(5) 0.052(5) Uani 1 1 d D . .
H51 H 1.3864 0.1261 1.0545 0.052 Uiso 1 1 calc R . .
C52 C 1.5696(15) 0.0177(11) 0.9593(5) 0.050(4) Uani 1 1 d D . .
H52 H 1.6193 0.0288 0.9317 0.050 Uiso 1 1 calc R . .
O1W O 0.1670(8) 1.0549(6) 0.7558(3) 0.027(2) Uani 1 1 d . . .
H1AW H 0.2019 1.0964 0.7557 0.027 Uiso 1 1 d R . .
H1BW H 0.0908 1.0826 0.7697 0.027 Uiso 1 1 d R . .
O2W O 1.4335(10) 0.3940(7) 0.8497(3) 0.042(3) Uani 1 1 d . . .
H2AW H 1.4446 0.4395 0.8629 0.042 Uiso 1 1 d R . .
H2BW H 1.4114 0.3583 0.8716 0.042 Uiso 1 1 d R . .
O3W O 1.2863(16) 0.6833(14) 0.8524(7) 0.103(5) Uani 1 1 d DU . .
H3WA H 1.309(16) 0.621(4) 0.859(7) 0.103 Uiso 1 1 d D . .
H3WB H 1.336(14) 0.707(11) 0.861(7) 0.103 Uiso 1 1 d D . .
O4W O 0.274(2) 1.3288(17) 0.6560(8) 0.052(6) Uiso 0.50 1 d P . .
O5W O 1.418(3) 0.535(2) 0.9093(10) 0.109(9) Uiso 0.60 1 d P A 1
O5WA O 1.581(4) 0.435(3) 0.9080(16) 0.118(15) Uiso 0.40 1 d P B 2
O6W O 1.122(3) 0.261(2) 0.5779(12) 0.104(10) Uiso 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
Co1 O39 2.084(7) 1_655 ?
Co1 N1 2.094(6) . ?
Co1 N4 2.105(6) . ?
Co1 O4 2.125(8) . ?
Co1 N8 2.126(6) 1_655 ?
Co1 O2W 2.174(9) . ?
Co2 O1W 2.067(8) . ?
Co2 N10 2.096(6) . ?
Co2 N13 2.113(6) . ?
Co2 O35 2.117(8) . ?
Co2 N16 2.136(6) 2_766 ?
Co2 O27 2.167(8) 1_455 ?
Co3 N19 2.108(6) 2_767 ?
Co3 N19 2.108(6) . ?
Co3 N22 2.116(6) 2_767 ?
Co3 N22 2.116(6) . ?
Co3 O9 2.147(8) 2_767 ?
Co3 O9 2.147(8) . ?
B1 O20 1.501(14) . ?
B1 O28 1.524(14) . ?
B1 O30 1.528(14) . ?
B1 O31 1.530(14) . ?
W1 O5 1.710(8) . ?
W1 O29 1.906(8) . ?
W1 O25 1.912(8) . ?
W1 O7 1.918(8) . ?
W1 O11 1.929(8) . ?
W1 O30 2.436(7) . ?
W2 O9 1.731(8) . ?
W2 O37 1.886(8) . ?
W2 O38 1.897(8) . ?
W2 O16 1.910(7) . ?
W2 O11 1.912(8) . ?
W2 O30 2.328(7) . ?
W3 O13 1.710(8) . ?
W3 O10 1.890(7) . ?
W3 O14 1.899(8) . ?
W3 O36 1.909(7) . ?
W3 O38 1.912(8) . ?
W3 O31 2.372(7) . ?
W4 O8 1.689(8) . ?
W4 O23 1.893(7) . ?
W4 O33 1.894(8) . ?
W4 O34 1.908(7) . ?
W4 O22 1.933(7) . ?
W4 O20 2.392(7) . ?
W5 O39 1.710(7) . ?
W5 O32 1.862(8) . ?
W5 O29 1.874(8) . ?
W5 O18 1.914(8) . ?
W5 O10 1.941(8) . ?
W5 O31 2.348(7) . ?
W6 O2 1.707(8) . ?
W6 O40 1.902(7) . ?
W6 O6 1.902(8) . ?
W6 O33 1.904(8) . ?
W6 O12 1.932(8) . ?
W6 O28 2.364(7) . ?
W7 O35 1.733(7) . ?
W7 O34 1.885(7) . ?
W7 O40 1.891(8) . ?
W7 O18 1.903(7) . ?
W7 O14 1.918(7) . ?
W7 O31 2.355(7) . ?
W8 O15 1.703(8) . ?
W8 O36 1.885(7) . ?
W8 O22 1.892(8) . ?
W8 O37 1.916(8) . ?
W8 O19 1.925(7) . ?
W8 O20 2.366(7) . ?
W9 O1 1.695(8) . ?
W9 O12 1.898(8) . ?
W9 O24 1.906(8) . ?
W9 O26 1.911(8) . ?
W9 O3 1.922(8) . ?
W9 O28 2.369(7) . ?
W10 O27 1.707(7) . ?
W10 O26 1.883(8) . ?
W10 O19 1.896(8) . ?
W10 O23 1.897(7) . ?
W10 O21 1.915(8) . ?
W10 O20 2.323(7) . ?
W11 O4 1.728(8) . ?
W11 O24 1.878(8) . ?
W11 O7 1.907(8) . ?
W11 O21 1.910(8) . ?
W11 O16 1.940(8) . ?
W11 O30 2.325(7) . ?
W12 O17 1.711(8) . ?
W12 O25 1.877(8) . ?
W12 O3 1.903(8) . ?
W12 O6 1.903(8) . ?
W12 O32 1.921(8) . ?
W12 O28 2.374(7) . ?
O27 Co2 2.167(7) 1_655 ?
O39 Co1 2.084(7) 1_455 ?
N1 C2 1.366(4) . ?
N1 N2 1.366(4) . ?
N2 C1 1.366(4) . ?
C1 N3 1.366(4) . ?
C1 H1 0.9300 . ?
N3 C2 1.366(4) . ?
N3 C3 1.462(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.485(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.384(3) . ?
C4 C9 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(3) . ?
C7 C10 1.487(9) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N25 1.451(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N16 C31 1.370(4) . ?
N16 C32 1.370(4) . ?
N16 Co2 2.136(6) 2_766 ?
C31 N17 1.370(4) . ?
C31 H31 0.9300 . ?
N17 N25 1.370(4) . ?
N25 C32 1.370(4) . ?
C32 H32 0.9300 . ?
N4 C13 1.367(3) . ?
N4 C14 1.367(3) . ?
C13 N5 1.367(3) . ?
C13 H13 0.9300 . ?
N5 N6 1.367(3) . ?
N6 C14 1.367(3) . ?
N6 C15 1.456(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.474(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.390(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C22 1.480(8) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N7 1.454(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N8 C23 1.366(4) . ?
N8 C24 1.366(4) . ?
N8 Co1 2.126(6) 1_455 ?
C23 N7 1.366(4) . ?
C23 H23 0.9300 . ?
N7 N9 1.366(4) . ?
N9 C24 1.366(4) . ?
C24 H24 0.9300 . ?
N10 C37 1.368(4) . ?
N10 C38 1.368(4) . ?
C37 N11 1.368(4) . ?
C37 H37 0.9300 . ?
N11 N12 1.368(4) . ?
N11 C39 1.457(8) . ?
N12 C38 1.368(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.467(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C54 1.371(10) . ?
C40 C53 1.372(10) . ?
C53 C54 1.33(2) 2_576 ?
C53 H53 0.9300 . ?
C54 C53 1.33(2) 2_576 ?
C54 H54 0.9300 . ?
N13 C26 1.367(4) . ?
N13 C25 1.367(4) . ?
C26 N14 1.367(4) . ?
C26 H26 0.9300 . ?
N14 N15 1.367(4) . ?
N14 C27 1.448(8) . ?
N15 C25 1.367(4) . ?
C25 H25 0.9300 . ?
C27 C28 1.465(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.399(9) . ?
C28 C29 1.402(9) . ?
C29 C30 1.42(2) 2_676 ?
C29 H29 0.9300 . ?
C30 C29 1.42(2) 2_676 ?
C30 H30 0.9300 . ?
N19 C42 1.372(4) . ?
N19 C41 1.372(4) . ?
C41 N20 1.372(4) . ?
C41 H41 0.9300 . ?
N20 N21 1.372(4) . ?
N21 C42 1.372(4) . ?
N21 C43 1.459(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.474(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C46 1.394(9) . ?
C44 C45 1.403(9) . ?
C45 C46 1.366(19) 2_757 ?
C45 H45 0.9300 . ?
C46 C45 1.366(19) 2_757 ?
C46 H46 0.9300 . ?
N22 C47 1.371(4) . ?
N22 C48 1.371(4) . ?
C47 N23 1.371(4) . ?
C47 H47 0.9300 . ?
N23 N24 1.371(4) . ?
N24 C48 1.371(4) . ?
N24 C49 1.454(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.471(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.378(9) . ?
C50 C52 1.387(9) . ?
C51 C52 1.37(2) 2_857 ?
C51 H51 0.9300 . ?
C52 C51 1.37(2) 2_857 ?
C52 H52 0.9300 . ?
O1W H1AW 0.8501 . ?
O1W H1BW 0.8501 . ?
O2W H2AW 0.8500 . ?
O2W H2BW 0.8500 . ?
O3W H3WA 0.851(10) . ?
O3W H3WB 0.850(11) . ?

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
O39 Co1 N1 91.6(3) 1_655 . ?
O39 Co1 N4 174.7(3) 1_655 . ?
N1 Co1 N4 93.4(3) . . ?
O39 Co1 O4 84.3(3) 1_655 . ?
N1 Co1 O4 89.3(3) . . ?
N4 Co1 O4 94.1(3) . . ?
O39 Co1 N8 89.4(3) 1_655 1_655 ?
N1 Co1 N8 98.1(3) . 1_655 ?
N4 Co1 N8 91.5(3) . 1_655 ?
O4 Co1 N8 170.5(3) . 1_655 ?
O39 Co1 O2W 87.8(3) 1_655 . ?
N1 Co1 O2W 171.7(4) . . ?
N4 Co1 O2W 87.0(3) . . ?
O4 Co1 O2W 82.5(4) . . ?
N8 Co1 O2W 90.2(4) 1_655 . ?
O1W Co2 N10 87.8(3) . . ?
O1W Co2 N13 88.7(3) . . ?
N10 Co2 N13 94.4(3) . . ?
O1W Co2 O35 89.0(3) . . ?
N10 Co2 O35 174.4(3) . . ?
N13 Co2 O35 90.1(3) . . ?
O1W Co2 N16 175.5(3) . 2_766 ?
N10 Co2 N16 96.6(3) . 2_766 ?
N13 Co2 N16 92.1(3) . 2_766 ?
O35 Co2 N16 86.6(3) . 2_766 ?
O1W Co2 O27 93.7(3) . 1_455 ?
N10 Co2 O27 90.8(3) . 1_455 ?
N13 Co2 O27 174.4(3) . 1_455 ?
O35 Co2 O27 84.9(3) . 1_455 ?
N16 Co2 O27 85.1(3) 2_766 1_455 ?
N19 Co3 N19 180.0 2_767 . ?
N19 Co3 N22 89.1(3) 2_767 2_767 ?
N19 Co3 N22 90.9(3) . 2_767 ?
N19 Co3 N22 90.9(3) 2_767 . ?
N19 Co3 N22 89.1(3) . . ?
N22 Co3 N22 180.0(4) 2_767 . ?
N19 Co3 O9 87.4(3) 2_767 2_767 ?
N19 Co3 O9 92.6(3) . 2_767 ?
N22 Co3 O9 87.0(3) 2_767 2_767 ?
N22 Co3 O9 93.0(3) . 2_767 ?
N19 Co3 O9 92.6(3) 2_767 . ?
N19 Co3 O9 87.4(3) . . ?
N22 Co3 O9 93.0(3) 2_767 . ?
N22 Co3 O9 87.0(3) . . ?
O9 Co3 O9 180.000 2_767 . ?
O20 B1 O28 110.2(9) . . ?
O20 B1 O30 108.4(8) . . ?
O28 B1 O30 110.0(9) . . ?
O20 B1 O31 110.5(9) . . ?
O28 B1 O31 109.2(8) . . ?
O30 B1 O31 108.5(8) . . ?
O5 W1 O29 102.4(4) . . ?
O5 W1 O25 101.2(4) . . ?
O29 W1 O25 85.3(3) . . ?
O5 W1 O7 99.5(4) . . ?
O29 W1 O7 158.1(3) . . ?
O25 W1 O7 88.5(3) . . ?
O5 W1 O11 100.6(4) . . ?
O29 W1 O11 89.4(3) . . ?
O25 W1 O11 158.2(3) . . ?
O7 W1 O11 88.6(3) . . ?
O5 W1 O30 172.0(3) . . ?
O29 W1 O30 84.1(3) . . ?
O25 W1 O30 83.9(3) . . ?
O7 W1 O30 74.3(3) . . ?
O11 W1 O30 74.5(3) . . ?
O9 W2 O37 98.1(3) . . ?
O9 W2 O38 98.8(3) . . ?
O37 W2 O38 87.9(3) . . ?
O9 W2 O16 99.0(3) . . ?
O37 W2 O16 90.0 . . ?
O38 W2 O16 162.2(3) . . ?
O9 W2 O11 99.4(3) . . ?
O37 W2 O11 162.4(3) . . ?
O38 W2 O11 88.4(3) . . ?
O16 W2 O11 88.2(3) . . ?
O9 W2 O30 174.3(3) . . ?
O37 W2 O30 85.1(3) . . ?
O38 W2 O30 86.0(3) . . ?
O16 W2 O30 76.2(3) . . ?
O11 W2 O30 77.5(3) . . ?
O13 W3 O10 98.2(4) . . ?
O13 W3 O14 99.5(4) . . ?
O10 W3 O14 88.4(3) . . ?
O13 W3 O36 101.2(4) . . ?
O10 W3 O36 160.6(3) . . ?
O14 W3 O36 89.5(3) . . ?
O13 W3 O38 100.2(4) . . ?
O10 W3 O38 89.1(3) . . ?
O14 W3 O38 160.3(3) . . ?
O36 W3 O38 86.4(3) . . ?
O13 W3 O31 172.0(3) . . ?
O10 W3 O31 75.6(3) . . ?
O14 W3 O31 75.7(3) . . ?
O36 W3 O31 85.2(3) . . ?
O38 W3 O31 84.8(3) . . ?
O8 W4 O23 100.9(3) . . ?
O8 W4 O33 100.8(4) . . ?
O23 W4 O33 89.4(3) . . ?
O8 W4 O34 100.4(3) . . ?
O23 W4 O34 158.7(3) . . ?
O33 W4 O34 86.9(3) . . ?
O8 W4 O22 99.6(4) . . ?
O23 W4 O22 88.2(3) . . ?
O33 W4 O22 159.6(3) . . ?
O34 W4 O22 88.0(3) . . ?
O8 W4 O20 173.0(3) . . ?
O23 W4 O20 74.4(3) . . ?
O33 W4 O20 84.4(3) . . ?
O34 W4 O20 84.4(3) . . ?
O22 W4 O20 75.4(3) . . ?
O39 W5 O32 100.5(4) . . ?
O39 W5 O29 101.0(3) . . ?
O32 W5 O29 88.7(3) . . ?
O39 W5 O18 97.1(3) . . ?
O32 W5 O18 90.5(3) . . ?
O29 W5 O18 161.7(3) . . ?
O39 W5 O10 97.9(3) . . ?
O32 W5 O10 161.5(3) . . ?
O29 W5 O10 88.6(3) . . ?
O18 W5 O10 86.4(3) . . ?
O39 W5 O31 170.4(3) . . ?
O32 W5 O31 86.3(3) . . ?
O29 W5 O31 85.8(3) . . ?
O18 W5 O31 76.0(3) . . ?
O10 W5 O31 75.3(3) . . ?
O2 W6 O40 100.3(4) . . ?
O2 W6 O6 99.3(4) . . ?
O40 W6 O6 89.4(3) . . ?
O2 W6 O33 101.5(4) . . ?
O40 W6 O33 86.8(3) . . ?
O6 W6 O33 159.3(3) . . ?
O2 W6 O12 98.5(4) . . ?
O40 W6 O12 161.2(3) . . ?
O6 W6 O12 88.1(3) . . ?
O33 W6 O12 88.9(3) . . ?
O2 W6 O28 171.7(3) . . ?
O40 W6 O28 85.5(3) . . ?
O6 W6 O28 74.8(3) . . ?
O33 W6 O28 84.6(3) . . ?
O12 W6 O28 75.9(3) . . ?
O35 W7 O34 99.2(3) . . ?
O35 W7 O40 99.9(4) . . ?
O34 W7 O40 88.2(3) . . ?
O35 W7 O18 99.7(3) . . ?
O34 W7 O18 161.1(3) . . ?
O40 W7 O18 89.8(3) . . ?
O35 W7 O14 98.5(4) . . ?
O34 W7 O14 88.6(3) . . ?
O40 W7 O14 161.6(3) . . ?
O18 W7 O14 87.4(3) . . ?
O35 W7 O31 172.8(3) . . ?
O34 W7 O31 85.1(3) . . ?
O40 W7 O31 85.8(3) . . ?
O18 W7 O31 76.0(3) . . ?
O14 W7 O31 75.8(3) . . ?
O15 W8 O36 100.5(4) . . ?
O15 W8 O22 100.5(4) . . ?
O36 W8 O22 90.2(3) . . ?
O15 W8 O37 98.4(4) . . ?
O36 W8 O37 86.8(3) . . ?
O22 W8 O37 161.1(3) . . ?
O15 W8 O19 98.1(4) . . ?
O36 W8 O19 161.1(3) . . ?
O22 W8 O19 89.2(3) . . ?
O37 W8 O19 87.7(3) . . ?
O15 W8 O20 172.6(3) . . ?
O36 W8 O20 86.5(3) . . ?
O22 W8 O20 76.8(3) . . ?
O37 W8 O20 84.4(3) . . ?
O19 W8 O20 75.0(3) . . ?
O1 W9 O12 99.6(4) . . ?
O1 W9 O24 100.5(4) . . ?
O12 W9 O24 160.0(3) . . ?
O1 W9 O26 100.1(4) . . ?
O12 W9 O26 90.2(3) . . ?
O24 W9 O26 85.8(3) . . ?
O1 W9 O3 100.3(4) . . ?
O12 W9 O3 89.6(3) . . ?
O24 W9 O3 87.4(3) . . ?
O26 W9 O3 159.3(3) . . ?
O1 W9 O28 174.0(3) . . ?
O12 W9 O28 76.3(3) . . ?
O24 W9 O28 83.7(3) . . ?
O26 W9 O28 84.4(3) . . ?
O3 W9 O28 75.5(3) . . ?
O27 W10 O26 99.7(3) . . ?
O27 W10 O19 98.4(3) . . ?
O26 W10 O19 161.8(3) . . ?
O27 W10 O23 97.4(3) . . ?
O26 W10 O23 89.7(3) . . ?
O19 W10 O23 89.0(3) . . ?
O27 W10 O21 100.6(4) . . ?
O26 W10 O21 86.2(3) . . ?
O19 W10 O21 89.4(3) . . ?
O23 W10 O21 162.0(3) . . ?
O27 W10 O20 171.6(3) . . ?
O26 W10 O20 85.5(3) . . ?
O19 W10 O20 76.6(3) . . ?
O23 W10 O20 76.0(3) . . ?
O21 W10 O20 86.2(3) . . ?
O4 W11 O24 100.2(4) . . ?
O4 W11 O7 96.6(3) . . ?
O24 W11 O7 90.6(3) . . ?
O4 W11 O21 100.1(3) . . ?
O24 W11 O21 87.6(3) . . ?
O7 W11 O21 163.2(3) . . ?
O4 W11 O16 97.5(4) . . ?
O24 W11 O16 162.3(3) . . ?
O7 W11 O16 87.9(3) . . ?
O21 W11 O16 88.7(3) . . ?
O4 W11 O30 170.9(3) . . ?
O24 W11 O30 86.7(3) . . ?
O7 W11 O30 77.3(3) . . ?
O21 W11 O30 85.9(3) . . ?
O16 W11 O30 75.8(3) . . ?
O17 W12 O25 102.0(4) . . ?
O17 W12 O3 99.5(4) . . ?
O25 W12 O3 90.9(3) . . ?
O17 W12 O6 98.2(4) . . ?
O25 W12 O6 159.6(3) . . ?
O3 W12 O6 88.1(3) . . ?
O17 W12 O32 100.2(4) . . ?
O25 W12 O32 86.2(3) . . ?
O3 W12 O32 160.3(3) . . ?
O6 W12 O32 87.9(3) . . ?
O17 W12 O28 171.2(4) . . ?
O25 W12 O28 85.5(3) . . ?
O3 W12 O28 75.7(3) . . ?
O6 W12 O28 74.5(3) . . ?
O32 W12 O28 84.7(3) . . ?
W12 O3 W9 120.1(4) . . ?
W11 O4 Co1 153.6(5) . . ?
W6 O6 W12 121.6(4) . . ?
W11 O7 W1 120.1(4) . . ?
W2 O9 Co3 174.3(5) . . ?
W3 O10 W5 119.9(4) . . ?
W2 O11 W1 119.7(4) . . ?
W9 O12 W6 119.2(4) . . ?
W3 O14 W7 119.8(4) . . ?
W2 O16 W11 117.8(4) . . ?
W7 O18 W5 119.2(4) . . ?
W10 O19 W8 119.0(4) . . ?
B1 O20 W10 127.1(6) . . ?
B1 O20 W8 126.3(6) . . ?
W10 O20 W8 89.2(2) . . ?
B1 O20 W4 125.3(6) . . ?
W10 O20 W4 88.7(2) . . ?
W8 O20 W4 88.1(2) . . ?
W11 O21 W10 146.0(4) . . ?
W8 O22 W4 119.7(4) . . ?
W4 O23 W10 120.9(4) . . ?
W11 O24 W9 149.2(5) . . ?
W12 O25 W1 151.5(5) . . ?
W10 O26 W9 150.3(4) . . ?
W10 O27 Co2 150.9(5) . 1_655 ?
B1 O28 W6 125.8(6) . . ?
B1 O28 W9 126.3(6) . . ?
W6 O28 W9 88.5(2) . . ?
B1 O28 W12 126.4(6) . . ?
W6 O28 W12 89.0(2) . . ?
W9 O28 W12 88.6(2) . . ?
W5 O29 W1 149.0(4) . . ?
B1 O30 W11 125.6(6) . . ?
B1 O30 W2 127.1(6) . . ?
W11 O30 W2 90.2(2) . . ?
B1 O30 W1 125.4(6) . . ?
W11 O30 W1 88.2(2) . . ?
W2 O30 W1 88.3(2) . . ?
B1 O31 W5 126.2(6) . . ?
B1 O31 W7 125.4(6) . . ?
W5 O31 W7 88.9(2) . . ?
B1 O31 W3 126.5(6) . . ?
W5 O31 W3 89.3(2) . . ?
W7 O31 W3 88.6(2) . . ?
W5 O32 W12 147.5(4) . . ?
W4 O33 W6 149.8(4) . . ?
W7 O34 W4 148.5(4) . . ?
W7 O35 Co2 150.8(5) . . ?
W8 O36 W3 149.2(4) . . ?
W2 O37 W8 147.9(4) . . ?
W2 O38 W3 147.8(4) . . ?
W5 O39 Co1 167.6(5) . 1_455 ?
W7 O40 W6 147.9(4) . . ?
C2 N1 N2 108.0 . . ?
C2 N1 Co1 123.4(4) . . ?
N2 N1 Co1 128.5(4) . . ?
N1 N2 C1 108.0 . . ?
N2 C1 N3 108.0 . . ?
N2 C1 H1 126.0 . . ?
N3 C1 H1 126.0 . . ?
C1 N3 C2 108.0 . . ?
C1 N3 C3 122.2(8) . . ?
C2 N3 C3 129.8(8) . . ?
N1 C2 N3 108.0 . . ?
N1 C2 H2 126.0 . . ?
N3 C2 H2 126.0 . . ?
N3 C3 C4 112.7(9) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 119.2(10) . . ?
C9 C4 C3 120.8(10) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C10 117.8(7) . . ?
C6 C7 C10 122.2(7) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N25 C10 C7 113.0(8) . . ?
N25 C10 H10A 109.0 . . ?
C7 C10 H10A 109.0 . . ?
N25 C10 H10B 109.0 . . ?
C7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C31 N16 C32 108.0 . . ?
C31 N16 Co2 125.9(4) . 2_766 ?
C32 N16 Co2 125.5(4) . 2_766 ?
N16 C31 N17 108.0 . . ?
N16 C31 H31 126.0 . . ?
N17 C31 H31 126.0 . . ?
N25 N17 C31 108.0 . . ?
N17 N25 C32 108.0 . . ?
N17 N25 C10 122.6(7) . . ?
C32 N25 C10 129.0(7) . . ?
N16 C32 N25 108.0 . . ?
N16 C32 H32 126.0 . . ?
N25 C32 H32 126.0 . . ?
C13 N4 C14 108.0 . . ?
C13 N4 Co1 132.1(4) . . ?
C14 N4 Co1 119.9(4) . . ?
N5 C13 N4 108.0 . . ?
N5 C13 H13 126.0 . . ?
N4 C13 H13 126.0 . . ?
C13 N5 N6 108.0 . . ?
N5 N6 C14 108.0 . . ?
N5 N6 C15 123.3(6) . . ?
C14 N6 C15 128.3(7) . . ?
N4 C14 N6 108.0 . . ?
N4 C14 H14 126.0 . . ?
N6 C14 H14 126.0 . . ?
N6 C15 C16 109.6(7) . . ?
N6 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N6 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 120.7(7) . . ?
C21 C16 C15 119.2(6) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C22 119.9(8) . . ?
C18 C19 C22 120.1(8) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
N7 C22 C19 110.3(8) . . ?
N7 C22 H22A 109.6 . . ?
C19 C22 H22A 109.6 . . ?
N7 C22 H22B 109.6 . . ?
C19 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 N8 C24 108.0 . . ?
C23 N8 Co1 123.6(5) . 1_455 ?
C24 N8 Co1 127.5(5) . 1_455 ?
N7 C23 N8 108.0 . . ?
N7 C23 H23 126.0 . . ?
N8 C23 H23 126.0 . . ?
C23 N7 N9 108.0 . . ?
C23 N7 C22 128.3(8) . . ?
N9 N7 C22 123.4(8) . . ?
C24 N9 N7 108.0 . . ?
N9 C24 N8 108.0 . . ?
N9 C24 H24 126.0 . . ?
N8 C24 H24 126.0 . . ?
C37 N10 C38 108.0 . . ?
C37 N10 Co2 128.3(5) . . ?
C38 N10 Co2 123.2(5) . . ?
N10 C37 N11 108.0 . . ?
N10 C37 H37 126.0 . . ?
N11 C37 H37 126.0 . . ?
C37 N11 N12 108.0 . . ?
C37 N11 C39 126.9(10) . . ?
N12 N11 C39 124.9(10) . . ?
C38 N12 N11 108.0 . . ?
N12 C38 N10 108.0 . . ?
N12 C38 H38 126.0 . . ?
N10 C38 H38 126.0 . . ?
N11 C39 C40 111.2(10) . . ?
N11 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N11 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C54 C40 C53 112.5(15) . . ?
C54 C40 C39 121.4(16) . . ?
C53 C40 C39 126.0(17) . . ?
C54 C53 C40 125.5(19) 2_576 . ?
C54 C53 H53 117.2 2_576 . ?
C40 C53 H53 117.2 . . ?
C53 C54 C40 121.7(18) 2_576 . ?
C53 C54 H54 119.1 2_576 . ?
C40 C54 H54 119.1 . . ?
C26 N13 C25 108.0 . . ?
C26 N13 Co2 124.2(4) . . ?
C25 N13 Co2 126.2(4) . . ?
N13 C26 N14 108.0 . . ?
N13 C26 H26 126.0 . . ?
N14 C26 H26 126.0 . . ?
N15 N14 C26 108.0 . . ?
N15 N14 C27 123.0(9) . . ?
C26 N14 C27 128.0(9) . . ?
N14 N15 C25 108.0 . . ?
N13 C25 N15 108.0 . . ?
N13 C25 H25 126.0 . . ?
N15 C25 H25 126.0 . . ?
N14 C27 C28 106.9(10) . . ?
N14 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
N14 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C30 C28 C29 119.0(13) . . ?
C30 C28 C27 119.4(14) . . ?
C29 C28 C27 121.3(14) . . ?
C28 C29 C30 121.6(13) . 2_676 ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 2_676 . ?
C28 C30 C29 119.4(14) . 2_676 ?
C28 C30 H30 120.3 . . ?
C29 C30 H30 120.3 2_676 . ?
C42 N19 C41 108.0 . . ?
C42 N19 Co3 124.6(5) . . ?
C41 N19 Co3 127.4(5) . . ?
N20 C41 N19 108.0 . . ?
N20 C41 H41 126.0 . . ?
N19 C41 H41 126.0 . . ?
C41 N20 N21 108.0 . . ?
C42 N21 N20 108.0 . . ?
C42 N21 C43 130.3(10) . . ?
N20 N21 C43 121.7(10) . . ?
N19 C42 N21 108.0 . . ?
N19 C42 H42 126.0 . . ?
N21 C42 H42 126.0 . . ?
N21 C43 C44 111.6(10) . . ?
N21 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N21 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C46 C44 C45 116.8(12) . . ?
C46 C44 C43 122.8(13) . . ?
C45 C44 C43 120.3(13) . . ?
C46 C45 C44 119.2(14) 2_757 . ?
C46 C45 H45 120.4 2_757 . ?
C44 C45 H45 120.4 . . ?
C45 C46 C44 124.0(12) 2_757 . ?
C45 C46 H46 118.0 2_757 . ?
C44 C46 H46 118.0 . . ?
C47 N22 C48 108.0 . . ?
C47 N22 Co3 121.0(5) . . ?
C48 N22 Co3 131.0(5) . . ?
N22 C47 N23 108.0 . . ?
N22 C47 H47 126.0 . . ?
N23 C47 H47 126.0 . . ?
N24 N23 C47 108.0 . . ?
C48 N24 N23 108.0 . . ?
C48 N24 C49 131.4(8) . . ?
N23 N24 C49 120.4(8) . . ?
N24 C48 N22 108.0 . . ?
N24 C48 H48 126.0 . . ?
N22 C48 H48 126.0 . . ?
N24 C49 C50 111.6(10) . . ?
N24 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N24 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C52 117.2(12) . . ?
C51 C50 C49 121.4(13) . . ?
C52 C50 C49 121.4(12) . . ?
C52 C51 C50 120.8(13) 2_857 . ?
C52 C51 H51 119.6 2_857 . ?
C50 C51 H51 119.6 . . ?
C51 C52 C50 121.9(13) 2_857 . ?
C51 C52 H52 119.0 2_857 . ?
C50 C52 H52 119.0 . . ?
Co2 O1W H1AW 113.4 . . ?
Co2 O1W H1BW 135.6 . . ?
H1AW O1W H1BW 107.7 . . ?
Co1 O2W H2AW 119.8 . . ?
Co1 O2W H2BW 128.9 . . ?
H2AW O2W H2BW 107.7 . . ?
H3WA O3W H3WB 110.9(19) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.624
_refine_diff_density_rms         0.320
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1063971'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 Co N15 O43 P W12'
_chemical_formula_weight         3591.85

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   39.245(8)
_cell_length_b                   15.242(3)
_cell_length_c                   23.514(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.77(3)
_cell_angle_gamma                90.00
_cell_volume                     12666(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    43048
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.97

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12768
_exptl_absorpt_coefficient_mu    22.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0805
_exptl_absorpt_correction_T_max  0.0902
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46907
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10932
_reflns_number_gt                7839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to remove the weak
 reflections above 50 degree. 
 The bond length and angles of organic ligands were refined with restrained
 commands 'AFIX 69', 'AFIX 59', 'AFIX 0', 'DELU' and 'DFIX'. Furhtermore,
 the restrained command 'ISOR' was used to restrain the non-H atoms on 
 organic ligands with ADP and NPD problems. The H-bond distances between
 O1W and O3W were also fixed by the command 'DFIX'
 The refinement details are as follows:
 ISOR 0.01 C8 N13 > N10
 ISOR 0.01 O28
 DFIX 1.39 0.01 N1 C1 C1 N2 N2 N3 N3 C2 C2 N1
 DFIX 1.39 0.01 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C4
 DFIX 1.39 0.01 N4 C11 C11 N5 N5 C12 C12 N6 N6 N4
 DFIX 1.39 0.01 N7 C13 C13 N8 N8 N9 N9 C14 C14 N7
 DFIX 1.395 0.01 C16 C17 C16 C18
 DFIX 1.39 0.01 N13 C22 C22 N14 N14 C24 C24 N15 N15 N13
 DFIX 1.39 0.01 N11 N12 N12 C19 C19 N10 N10 C20 C20 N11
 DFIX 1.39 0.01 C25 C26 C26 C27 C27 C28 C28 C29 C29 C30 C30 C25
 DFIX 1.47 0.01 N14 C23
 DFIX 1.51 0.01 C23 C25
 DFIX 2.20 H1WB H3WA_$1
 DFIX 2.20 H1WB H3WB_$1
 DFIX 2.20 H3WA H5A 
 All above restained refinement led to a relatively high restraint value of
 267.
;

_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)+(0.0400P)²+60.2888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10932
_refine_ls_number_parameters     870
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_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 0.197203(19) 0.89370(4) 0.10813(3) 0.02634(16) Uani 1 1 d . . .
W2 W 0.181940(18) 0.80691(4) 0.34997(3) 0.02288(15) Uani 1 1 d . . .
W3 W 0.236550(17) 0.88780(4) 0.28196(3) 0.02405(15) Uani 1 1 d . . .
W4 W 0.161986(18) 1.04765(4) 0.19194(3) 0.02379(15) Uani 1 1 d . . .
W5 W 0.17336(2) 0.67674(4) 0.09602(3) 0.02736(16) Uani 1 1 d . . .
W6 W 0.071269(19) 0.98169(5) 0.10110(3) 0.02910(17) Uani 1 1 d . . .
W7 W 0.215394(18) 0.66951(4) 0.27001(3) 0.02410(15) Uani 1 1 d . . .
W8 W 0.107679(18) 0.97135(4) 0.26180(3) 0.02460(15) Uani 1 1 d . . .
W9 W 0.083531(19) 0.73583(4) 0.25355(3) 0.02748(16) Uani 1 1 d . . .
W10 W 0.11645(2) 0.59604(4) 0.17622(3) 0.02741(16) Uani 1 1 d . . .
W11 W 0.048432(19) 0.74481(5) 0.09263(3) 0.03148(17) Uani 1 1 d . . .
W12 W 0.10620(2) 0.82979(5) 0.01552(3) 0.03147(17) Uani 1 1 d . . .
P1 P 0.14189(12) 0.8197(3) 0.1833(2) 0.0248(9) Uani 1 1 d . . .
O1 O 0.2796(3) 0.9350(7) 0.3157(6) 0.038(3) Uani 1 1 d . . .
O2 O 0.2037(3) 0.7739(8) 0.0917(5) 0.035(3) Uani 1 1 d . . .
O3 O 0.0809(4) 0.8394(8) -0.0634(6) 0.047(3) Uani 1 1 d . . .
O4 O 0.1900(3) 0.5926(7) 0.0681(5) 0.037(3) Uani 1 1 d . . .
O5 O 0.1142(4) 0.4841(7) 0.1728(6) 0.039(3) Uani 1 1 d . . .
O6 O 0.2250(3) 0.8728(7) 0.3519(5) 0.027(2) Uani 1 1 d . . .
O7 O 0.1334(4) 0.7221(8) 0.0227(5) 0.039(3) Uani 1 1 d . . .
O8 O 0.2271(3) 0.9437(7) 0.0846(6) 0.034(3) Uani 1 1 d . . .
O9 O 0.0028(4) 0.7252(9) 0.0398(6) 0.051(4) Uani 1 1 d . . .
O10 O 0.1117(3) 0.7529(7) 0.1788(5) 0.030(3) Uani 1 1 d . . .
O11 O 0.1754(3) 0.9904(6) 0.1335(5) 0.024(2) Uani 1 1 d . . .
O12 O 0.0838(3) 0.8588(7) 0.2536(5) 0.028(3) Uani 1 1 d . . .
O13 O 0.1931(4) 0.8040(8) 0.4279(5) 0.041(3) Uani 1 1 d . . .
O14 O 0.1515(3) 0.8921(7) 0.0297(6) 0.036(3) Uani 1 1 d . . .
O15 O 0.0349(3) 1.0433(8) 0.0514(6) 0.043(3) Uani 1 1 d . . .
O16 O 0.0903(3) 0.9267(7) 0.0469(5) 0.032(3) Uani 1 1 d . . .
O17 O 0.1277(3) 0.9122(6) 0.1832(5) 0.021(2) Uani 1 1 d . . .
O18 O 0.0615(4) 0.7084(7) 0.3000(6) 0.038(3) Uani 1 1 d . . .
O19 O 0.0689(3) 0.6287(7) 0.1104(6) 0.033(3) Uani 1 1 d . . .
O20 O 0.1802(3) 1.1503(7) 0.1989(6) 0.033(3) Uani 1 1 d . . .
O21 O 0.0933(3) 1.0284(6) 0.3090(5) 0.027(3) Uani 1 1 d . . .
O22 O 0.2500(3) 0.7653(7) 0.2892(5) 0.025(2) Uani 1 1 d . . .
O23 O 0.0489(3) 0.8693(7) 0.0998(5) 0.033(3) Uani 1 1 d . . .
O24 O 0.1403(3) 1.0564(6) 0.2497(5) 0.025(2) Uani 1 1 d . . .
O25 O 0.2071(3) 0.6725(7) 0.1848(5) 0.031(3) Uani 1 1 d . . .
O26 O 0.1509(3) 0.8094(6) 0.1265(5) 0.021(2) Uani 1 1 d . . .
O27 O 0.1527(3) 0.9105(6) 0.3204(5) 0.024(2) Uani 1 1 d . . .
O28 O 0.2443(3) 0.5825(7) 0.3007(5) 0.029(3) Uani 1 1 d U . .
O29 O 0.0743(3) 0.7645(7) 0.0409(5) 0.033(3) Uani 1 1 d . . .
O30 O 0.1119(3) 1.0644(7) 0.1260(5) 0.025(2) Uani 1 1 d . . .
O31 O 0.1780(3) 0.8031(6) 0.2446(4) 0.020(2) Uani 1 1 d . . .
O32 O 0.1359(3) 0.7447(6) 0.3145(5) 0.024(2) Uani 1 1 d . . .
O33 O 0.2033(3) 0.9831(6) 0.2557(5) 0.024(2) Uani 1 1 d . . .
O34 O 0.1664(3) 0.6161(6) 0.2399(5) 0.021(2) Uani 1 1 d . . .
O35 O 0.0445(3) 0.7351(8) 0.1707(5) 0.033(3) Uani 1 1 d . . .
O36 O 0.0702(3) 1.0034(7) 0.1800(5) 0.028(3) Uani 1 1 d . . .
O37 O 0.0966(3) 0.6211(6) 0.2345(5) 0.026(2) Uani 1 1 d . . .
O38 O 0.2269(3) 0.8759(6) 0.1961(5) 0.024(2) Uani 1 1 d . . .
O39 O 0.1385(3) 0.6216(6) 0.1181(5) 0.026(2) Uani 1 1 d . . .
O40 O 0.2079(3) 0.7042(6) 0.3427(4) 0.023(2) Uani 1 1 d . . .
Co1 Co 0.11930(6) 0.31885(15) 0.03521(11) 0.0334(5) Uani 1 1 d . . .
O1W O 0.1696(4) 0.2459(8) 0.0896(6) 0.046(3) Uani 1 1 d . . .
H1WA H 0.1696 0.2187 0.1212 0.046 Uiso 1 1 d R . .
H1WB H 0.1843 0.2186 0.0778 0.046 Uiso 1 1 d RD . .
O2W O 0.1460(3) 0.4235(8) 0.0955(6) 0.047(3) Uani 1 1 d . . .
H2AW H 0.1575 0.4665 0.0888 0.047 Uiso 1 1 d R . .
H2BW H 0.1402 0.4382 0.1252 0.047 Uiso 1 1 d R . .
N1 N 0.1519(3) 0.3629(7) -0.0151(5) 0.037(3) Uani 1 1 d GDU . .
C1 C 0.1381(2) 0.3990(8) -0.0746(5) 0.050(5) Uani 1 1 d GDU . .
H1 H 0.1129 0.3993 -0.1044 0.050 Uiso 1 1 calc R . .
N2 N 0.1681(3) 0.4348(7) -0.0821(4) 0.039(3) Uani 1 1 d GDU . .
N3 N 0.2005(2) 0.4208(7) -0.0273(5) 0.040(3) Uani 1 1 d GDU . .
C2 C 0.1904(3) 0.3764(7) 0.0142(4) 0.039(4) Uani 1 1 d GDU . .
H2 H 0.2068 0.3586 0.0548 0.039 Uiso 1 1 calc R . .
C3 C 0.1675(6) 0.4744(12) -0.1366(8) 0.046(5) Uani 1 1 d . . .
H3A H 0.1419 0.4708 -0.1700 0.046 Uiso 1 1 calc R . .
H3B H 0.1837 0.4407 -0.1501 0.046 Uiso 1 1 calc R . .
C4 C 0.1798(4) 0.5677(6) -0.1296(5) 0.034(4) Uani 1 1 d GDU . .
C5 C 0.1882(4) 0.6001(7) -0.1773(5) 0.040(4) Uani 1 1 d GDU . .
H5 H 0.1856 0.5641 -0.2109 0.040 Uiso 1 1 calc R . .
C6 C 0.2005(4) 0.6861(7) -0.1748(5) 0.043(4) Uani 1 1 d GDU . .
H6 H 0.2061 0.7078 -0.2067 0.043 Uiso 1 1 calc R . .
C7 C 0.2044(3) 0.7399(6) -0.1246(6) 0.037(4) Uani 1 1 d GDU . .
C8 C 0.1959(4) 0.7075(7) -0.0769(5) 0.044(4) Uani 1 1 d GDU . .
H8 H 0.1985 0.7435 -0.0433 0.044 Uiso 1 1 calc R . .
C9 C 0.1836(4) 0.6215(7) -0.0794(5) 0.046(5) Uani 1 1 d GDU . .
H9 H 0.1780 0.5998 -0.0475 0.046 Uiso 1 1 calc R . .
C10 C 0.2195(7) 0.8326(11) -0.1237(12) 0.059(6) Uani 1 1 d . . .
H10A H 0.2469 0.8317 -0.1016 0.059 Uiso 1 1 calc R . .
H10B H 0.2126 0.8515 -0.1667 0.059 Uiso 1 1 calc R . .
N4 N 0.2055(3) 0.8925(7) -0.0944(6) 0.049(4) Uani 1 1 d GDU . .
C11 C 0.2245(3) 0.9585(8) -0.0524(6) 0.062(5) Uani 1 1 d GDU . .
H11 H 0.2502 0.9705 -0.0362 0.062 Uiso 1 1 calc R . .
N5 N 0.1985(5) 1.0036(7) -0.0387(6) 0.077(6) Uani 1 1 d GDU . .
H5A H 0.2033 1.0478 -0.0136 0.077 Uiso 1 1 calc RD . .
C12 C 0.1636(4) 0.9655(8) -0.0722(7) 0.066(5) Uani 1 1 d GDU . .
H12 H 0.1411 0.9831 -0.0716 0.066 Uiso 1 1 calc R . .
N6 N 0.1679(3) 0.8969(7) -0.1066(6) 0.046(4) Uani 1 1 d GDU . .
N7 N 0.0973(3) 0.2103(6) -0.0235(5) 0.037(3) Uani 1 1 d GDU . .
C13 C 0.0631(3) 0.1680(7) -0.0424(5) 0.035(4) Uani 1 1 d GDU . .
H13 H 0.0439 0.1833 -0.0311 0.035 Uiso 1 1 calc R . .
N8 N 0.0624(3) 0.0989(6) -0.0807(5) 0.039(4) Uani 1 1 d GDU . .
N9 N 0.0961(3) 0.0986(8) -0.0856(6) 0.055(5) Uani 1 1 d GDU . .
C14 C 0.1177(3) 0.1674(8) -0.0503(6) 0.057(6) Uani 1 1 d GDU . .
H14 H 0.1418 0.1823 -0.0453 0.057 Uiso 1 1 calc R . .
C15 C 0.0328(5) 0.0385(11) -0.1126(10) 0.045(5) Uani 1 1 d . . .
H15A H 0.0131 0.0483 -0.0988 0.045 Uiso 1 1 calc R . .
H15B H 0.0425 -0.0202 -0.0995 0.045 Uiso 1 1 calc R . .
C16 C 0.0150(5) 0.0418(9) -0.1834(7) 0.036(4) Uani 1 1 d D . .
C17 C 0.0075(6) -0.0361(10) -0.2176(8) 0.057(7) Uani 1 1 d D . .
H17 H 0.0127 -0.0893 -0.1962 0.057 Uiso 1 1 calc R . .
C18 C 0.0073(5) 0.1185(9) -0.2190(8) 0.040(5) Uani 1 1 d D . .
H18 H 0.0127 0.1721 -0.1980 0.040 Uiso 1 1 calc R . .
N13 N 0.0731(4) 0.3982(10) -0.0204(7) 0.069(5) Uani 1 1 d GDU . .
C22 C 0.0502(4) 0.3925(9) -0.0841(7) 0.061(5) Uani 1 1 d GDU . .
H22 H 0.0490 0.3454 -0.1101 0.061 Uiso 1 1 calc R . .
N14 N 0.0294(5) 0.4685(12) -0.1027(7) 0.096(5) Uani 1 1 d GDU . .
C24 C 0.0394(6) 0.5212(10) -0.0504(10) 0.123(8) Uani 1 1 d GDU . .
H24 H 0.0296 0.5765 -0.0496 0.123 Uiso 1 1 calc R . .
N15 N 0.0664(6) 0.4778(12) 0.0005(7) 0.135(8) Uani 1 1 d GDU . .
C23 C 0.0105(5) 0.5086(16) -0.1634(9) 0.107(6) Uani 1 1 d DU . .
H23A H -0.0081(7) 0.538(3) -0.164(2) 0.107 Uiso 1 1 d D . .
H23B H 0.0033(13) 0.469(2) -0.1912(9) 0.107 Uiso 1 1 d D . .
C25 C 0.0357(6) 0.5674(14) -0.1757(11) 0.108(5) Uani 1 1 d GDU . .
C26 C 0.0482(6) 0.5374(12) -0.2186(11) 0.123(8) Uani 1 1 d GDU . .
H26 H 0.0437 0.4801 -0.2324 0.123 Uiso 1 1 d GD . .
C27 C 0.0673(7) 0.5928(18) -0.2407(10) 0.131(8) Uani 1 1 d GDU . .
H27 H 0.0757 0.5725 -0.2697 0.131 Uiso 1 1 calc R . .
C28 C 0.0740(7) 0.6782(16) -0.2201(12) 0.129(8) Uani 1 1 d GDU . .
C29 C 0.0616(7) 0.7083(12) -0.1772(12) 0.142(9) Uani 1 1 d GDU . .
H29 H 0.0661 0.7661 -0.1632 0.142 Uiso 1 1 calc R . .
C30 C 0.0424(7) 0.6528(16) -0.1551(10) 0.113(7) Uani 1 1 d GDU . .
H30 H 0.0340 0.6732 -0.1261 0.113 Uiso 1 1 calc R . .
C21 C 0.0935(9) 0.745(2) -0.2452(15) 0.101(10) Uani 1 1 d U . .
H21A H 0.0838 0.8027 -0.2432 0.101 Uiso 1 1 calc R . .
H21B H 0.1203 0.7450 -0.2169 0.101 Uiso 1 1 calc R . .
C20 C 0.1147(3) 0.7214(10) -0.3357(7) 0.069(5) Uani 1 1 d GDU . .
H20 H 0.1409 0.7229 -0.3135 0.069 Uiso 1 1 calc R . .
N11 N 0.0892(5) 0.7306(10) -0.3102(7) 0.076(5) Uani 1 1 d GDU . .
N12 N 0.0532(4) 0.7245(13) -0.3587(9) 0.105(6) Uani 1 1 d GDU . .
C19 C 0.0565(4) 0.7116(13) -0.4141(7) 0.107(7) Uani 1 1 d GDU . .
H19 H 0.0366 0.7052 -0.4541 0.107 Uiso 1 1 calc R . .
N10 N 0.0945(5) 0.7096(10) -0.3999(7) 0.068(5) Uani 1 1 d GDU . .
O3W O 0.2163(4) 1.1344(10) 0.0555(7) 0.069(5) Uani 1 1 d D . .
H3WA H 0.2220(13) 1.1730(13) 0.0369(18) 0.069 Uiso 1 1 d D . .
H3WB H 0.2306(11) 1.127(4) 0.0928(10) 0.069 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O8 1.682(11) . ?
W1 O38 1.900(10) . ?
W1 O2 1.907(12) . ?
W1 O11 1.924(10) . ?
W1 O14 1.936(12) . ?
W1 O26 2.412(10) . ?
W2 O13 1.689(11) . ?
W2 O32 1.885(10) . ?
W2 O27 1.897(10) . ?
W2 O40 1.914(10) . ?
W2 O6 1.949(10) . ?
W2 O31 2.414(9) . ?
W3 O1 1.683(11) . ?
W3 O33 1.870(10) . ?
W3 O38 1.895(10) . ?
W3 O6 1.900(10) . ?
W3 O22 1.928(10) . ?
W3 O31 2.443(9) . ?
W4 O20 1.698(11) . ?
W4 O11 1.886(10) . ?
W4 O24 1.895(10) . ?
W4 O30 1.918(10) . ?
W4 O33 1.931(10) . ?
W4 O17 2.423(9) . ?
W5 O4 1.694(11) . ?
W5 O39 1.861(10) . ?
W5 O7 1.885(12) . ?
W5 O25 1.927(12) . ?
W5 O2 1.931(11) . ?
W5 O26 2.434(10) . ?
W6 O15 1.683(11) . ?
W6 O36 1.902(11) . ?
W6 O30 1.914(10) . ?
W6 O23 1.920(11) . ?
W6 O16 1.927(11) . ?
W6 O17 2.458(10) . ?
W7 O28 1.689(10) . ?
W7 O25 1.885(12) . ?
W7 O22 1.909(10) . ?
W7 O34 1.917(10) . ?
W7 O40 1.931(10) . ?
W7 O31 2.428(10) . ?
W8 O21 1.689(10) . ?
W8 O36 1.909(10) . ?
W8 O12 1.924(11) . ?
W8 O24 1.929(10) . ?
W8 O27 1.940(10) . ?
W8 O17 2.472(10) . ?
W9 O18 1.715(11) . ?
W9 O12 1.874(11) . ?
W9 O35 1.883(11) . ?
W9 O37 1.929(10) . ?
W9 O32 1.931(11) . ?
W9 O10 2.463(11) . ?
W10 O5 1.709(11) . ?
W10 O37 1.887(10) . ?
W10 O19 1.900(11) . ?
W10 O34 1.904(10) . ?
W10 O39 1.949(10) . ?
W10 O10 2.401(11) . ?
W11 O9 1.703(12) . ?
W11 O23 1.904(11) . ?
W11 O19 1.913(10) . ?
W11 O35 1.914(11) . ?
W11 O29 1.918(12) . ?
W11 O10 2.432(11) . ?
W12 O3 1.687(12) . ?
W12 O16 1.875(11) . ?
W12 O29 1.886(11) . ?
W12 O14 1.911(12) . ?
W12 O7 1.925(12) . ?
W12 O26 2.450(10) . ?
P1 O17 1.514(10) . ?
P1 O10 1.530(11) . ?
P1 O26 1.533(10) . ?
P1 O31 1.540(10) . ?
Co1 N7 2.086(9) . ?
Co1 O2W 2.089(12) . ?
Co1 N13 2.097(12) . ?
Co1 O1W 2.139(13) . ?
Co1 N10 2.18(11) 6_566 ?
Co1 N1 2.191(9) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?
O2W H2AW 0.8500 . ?
O2W H2BW 0.8499 . ?
N1 C2 1.377(4) . ?
N1 C1 1.377(4) . ?
C1 N2 1.377(4) . ?
C1 H1 0.9300 . ?
N2 N3 1.377(4) . ?
N2 C3 1.41(2) . ?
N3 C2 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.49(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.390(4) . ?
C4 C9 1.390(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 C10 1.53(2) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N4 1.39(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N4 N6 1.377(4) . ?
N4 C11 1.378(4) . ?
C11 N5 1.377(4) . ?
C11 H11 0.9300 . ?
N5 C12 1.378(4) . ?
N5 H5A 0.8600 . ?
C12 N6 1.378(4) . ?
C12 H12 0.9300 . ?
N7 C13 1.378(4) . ?
N7 C14 1.378(4) . ?
C13 N8 1.378(4) . ?
C13 H13 0.9300 . ?
N8 N9 1.378(4) . ?
N8 C15 1.414(18) . ?
N9 C14 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.50(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.392(10) . ?
C16 C17 1.392(10) . ?
C17 C17 1.37(4) 2_554 ?
C17 H17 0.9300 . ?
C18 C18 1.31(3) 2_554 ?
C18 H18 0.9300 . ?
N13 C22 1.375(4) . ?
N13 N15 1.375(4) . ?
C22 N14 1.375(4) . ?
C22 H22 0.9300 . ?
N14 C24 1.375(4) . ?
N14 C23 1.430(9) . ?
C24 N15 1.375(4) . ?
C24 H24 0.9300 . ?
C23 C25 1.455(9) . ?
C23 H23A 0.847(9) . ?
C23 H23B 0.849(9) . ?
C25 C30 1.375(4) . ?
C25 C26 1.375(4) . ?
C26 C27 1.375(4) . ?
C26 H26 0.9219 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(4) . ?
C28 C21 1.54(3) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C21 N11 1.48(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 N10 1.379(4) . ?
C20 N11 1.379(4) . ?
C20 H20 0.9300 . ?
N11 N12 1.379(4) . ?
N12 C19 1.379(4) . ?
C19 N10 1.379(4) . ?
C19 H19 0.9300 . ?
N10 Co1 2.180(12) 6_565 ?
O3W H3WA 0.821(10) . ?
O3W H3WB 0.820(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 W1 O38 103.7(5) . . ?
O8 W1 O2 101.1(5) . . ?
O38 W1 O2 90.6(4) . . ?
O8 W1 O11 102.8(5) . . ?
O38 W1 O11 85.2(4) . . ?
O2 W1 O11 156.0(4) . . ?
O8 W1 O14 100.5(5) . . ?
O38 W1 O14 155.7(5) . . ?
O2 W1 O14 86.9(5) . . ?
O11 W1 O14 87.3(5) . . ?
O8 W1 O26 171.0(5) . . ?
O38 W1 O26 83.3(4) . . ?
O2 W1 O26 72.8(4) . . ?
O11 W1 O26 83.3(4) . . ?
O14 W1 O26 72.9(4) . . ?
O13 W2 O32 102.3(5) . . ?
O13 W2 O27 104.4(5) . . ?
O32 W2 O27 86.8(4) . . ?
O13 W2 O40 100.3(5) . . ?
O32 W2 O40 89.7(4) . . ?
O27 W2 O40 155.2(4) . . ?
O13 W2 O6 100.2(5) . . ?
O32 W2 O6 157.6(4) . . ?
O27 W2 O6 87.7(5) . . ?
O40 W2 O6 86.2(4) . . ?
O13 W2 O31 169.5(5) . . ?
O32 W2 O31 85.0(4) . . ?
O27 W2 O31 83.4(4) . . ?
O40 W2 O31 71.9(4) . . ?
O6 W2 O31 72.8(4) . . ?
O1 W3 O33 103.7(5) . . ?
O1 W3 O38 103.8(5) . . ?
O33 W3 O38 86.3(4) . . ?
O1 W3 O6 102.2(5) . . ?
O33 W3 O6 89.0(5) . . ?
O38 W3 O6 154.0(4) . . ?
O1 W3 O22 101.1(5) . . ?
O33 W3 O22 155.0(4) . . ?
O38 W3 O22 85.6(4) . . ?
O6 W3 O22 88.0(4) . . ?
O1 W3 O31 171.8(5) . . ?
O33 W3 O31 83.0(4) . . ?
O38 W3 O31 81.2(4) . . ?
O6 W3 O31 72.9(4) . . ?
O22 W3 O31 72.4(4) . . ?
O20 W4 O11 104.9(5) . . ?
O20 W4 O24 99.6(5) . . ?
O11 W4 O24 155.5(4) . . ?
O20 W4 O30 101.3(5) . . ?
O11 W4 O30 89.2(4) . . ?
O24 W4 O30 87.1(4) . . ?
O20 W4 O33 102.6(5) . . ?
O11 W4 O33 85.7(4) . . ?
O24 W4 O33 88.0(4) . . ?
O30 W4 O33 156.1(4) . . ?
O20 W4 O17 171.1(4) . . ?
O11 W4 O17 82.2(4) . . ?
O24 W4 O17 73.5(4) . . ?
O30 W4 O17 73.1(4) . . ?
O33 W4 O17 83.0(4) . . ?
O4 W5 O39 102.7(5) . . ?
O4 W5 O7 103.4(5) . . ?
O39 W5 O7 90.0(5) . . ?
O4 W5 O25 101.3(5) . . ?
O39 W5 O25 85.6(5) . . ?
O7 W5 O25 155.4(5) . . ?
O4 W5 O2 102.1(5) . . ?
O39 W5 O2 155.0(5) . . ?
O7 W5 O2 87.5(5) . . ?
O25 W5 O2 86.2(5) . . ?
O4 W5 O26 172.6(5) . . ?
O39 W5 O26 83.6(4) . . ?
O7 W5 O26 72.6(4) . . ?
O25 W5 O26 82.8(4) . . ?
O2 W5 O26 71.9(4) . . ?
O15 W6 O36 102.0(5) . . ?
O15 W6 O30 100.8(5) . . ?
O36 W6 O30 87.5(5) . . ?
O15 W6 O23 104.0(6) . . ?
O36 W6 O23 88.0(5) . . ?
O30 W6 O23 155.1(5) . . ?
O15 W6 O16 103.9(6) . . ?
O36 W6 O16 154.1(5) . . ?
O30 W6 O16 88.7(4) . . ?
O23 W6 O16 84.8(5) . . ?
O15 W6 O17 171.3(5) . . ?
O36 W6 O17 72.7(4) . . ?
O30 W6 O17 72.3(4) . . ?
O23 W6 O17 83.0(4) . . ?
O16 W6 O17 81.7(4) . . ?
O28 W7 O25 104.3(5) . . ?
O28 W7 O22 102.9(5) . . ?
O25 W7 O22 90.6(5) . . ?
O28 W7 O34 101.7(5) . . ?
O25 W7 O34 86.3(4) . . ?
O22 W7 O34 155.2(4) . . ?
O28 W7 O40 99.7(5) . . ?
O25 W7 O40 155.8(4) . . ?
O22 W7 O40 87.0(4) . . ?
O34 W7 O40 85.9(4) . . ?
O28 W7 O31 170.1(4) . . ?
O25 W7 O31 84.9(4) . . ?
O22 W7 O31 73.1(4) . . ?
O34 W7 O31 82.1(4) . . ?
O40 W7 O31 71.3(4) . . ?
O21 W8 O36 101.5(5) . . ?
O21 W8 O12 103.8(5) . . ?
O36 W8 O12 89.9(5) . . ?
O21 W8 O24 100.6(5) . . ?
O36 W8 O24 87.1(4) . . ?
O12 W8 O24 155.6(4) . . ?
O21 W8 O27 103.9(5) . . ?
O36 W8 O27 154.5(4) . . ?
O12 W8 O27 84.1(4) . . ?
O24 W8 O27 88.2(4) . . ?
O21 W8 O17 170.1(4) . . ?
O36 W8 O17 72.3(4) . . ?
O12 W8 O17 84.2(4) . . ?
O24 W8 O17 71.8(4) . . ?
O27 W8 O17 82.5(4) . . ?
O18 W9 O12 104.4(5) . . ?
O18 W9 O35 104.4(5) . . ?
O12 W9 O35 90.5(5) . . ?
O18 W9 O37 100.7(5) . . ?
O12 W9 O37 154.7(4) . . ?
O35 W9 O37 86.2(5) . . ?
O18 W9 O32 102.3(5) . . ?
O12 W9 O32 85.7(4) . . ?
O35 W9 O32 153.1(5) . . ?
O37 W9 O32 86.1(4) . . ?
O18 W9 O10 171.1(5) . . ?
O12 W9 O10 83.7(4) . . ?
O35 W9 O10 71.2(4) . . ?
O37 W9 O10 71.5(4) . . ?
O32 W9 O10 81.9(4) . . ?
O5 W10 O37 102.0(5) . . ?
O5 W10 O19 102.2(5) . . ?
O37 W10 O19 88.3(5) . . ?
O5 W10 O34 102.2(5) . . ?
O37 W10 O34 90.3(4) . . ?
O19 W10 O34 155.3(4) . . ?
O5 W10 O39 101.3(5) . . ?
O37 W10 O39 156.7(4) . . ?
O19 W10 O39 87.4(5) . . ?
O34 W10 O39 84.2(4) . . ?
O5 W10 O10 173.1(5) . . ?
O37 W10 O10 73.7(4) . . ?
O19 W10 O10 72.6(4) . . ?
O34 W10 O10 83.3(4) . . ?
O39 W10 O10 83.2(4) . . ?
O9 W11 O23 101.9(6) . . ?
O9 W11 O19 101.9(6) . . ?
O23 W11 O19 156.2(5) . . ?
O9 W11 O35 100.9(6) . . ?
O23 W11 O35 89.6(5) . . ?
O19 W11 O35 85.4(5) . . ?
O9 W11 O29 104.1(6) . . ?
O23 W11 O29 85.1(5) . . ?
O19 W11 O29 89.7(5) . . ?
O35 W11 O29 155.0(5) . . ?
O9 W11 O10 170.1(5) . . ?
O23 W11 O10 84.7(4) . . ?
O19 W11 O10 71.6(4) . . ?
O35 W11 O10 71.5(4) . . ?
O29 W11 O10 83.7(4) . . ?
O3 W12 O16 103.1(5) . . ?
O3 W12 O29 103.9(6) . . ?
O16 W12 O29 84.9(5) . . ?
O3 W12 O14 101.9(6) . . ?
O16 W12 O14 89.0(5) . . ?
O29 W12 O14 154.3(5) . . ?
O3 W12 O7 102.1(5) . . ?
O16 W12 O7 154.7(5) . . ?
O29 W12 O7 86.6(5) . . ?
O14 W12 O7 88.3(5) . . ?
O3 W12 O26 171.3(5) . . ?
O16 W12 O26 83.6(4) . . ?
O29 W12 O26 82.1(4) . . ?
O14 W12 O26 72.3(4) . . ?
O7 W12 O26 71.6(4) . . ?
O17 P1 O10 110.3(6) . . ?
O17 P1 O26 108.5(6) . . ?
O10 P1 O26 109.7(6) . . ?
O17 P1 O31 110.0(6) . . ?
O10 P1 O31 108.9(6) . . ?
O26 P1 O31 109.4(6) . . ?
W1 O2 W5 125.7(6) . . ?
W3 O6 W2 125.0(5) . . ?
W5 O7 W12 127.0(6) . . ?
P1 O10 W10 126.7(6) . . ?
P1 O10 W11 124.8(6) . . ?
W10 O10 W11 89.4(4) . . ?
P1 O10 W9 126.5(6) . . ?
W10 O10 W9 88.7(4) . . ?
W11 O10 W9 88.7(3) . . ?
W4 O11 W1 152.0(6) . . ?
W9 O12 W8 153.5(6) . . ?
W12 O14 W1 125.3(6) . . ?
W12 O16 W6 153.3(6) . . ?
P1 O17 W4 127.1(5) . . ?
P1 O17 W6 127.4(6) . . ?
W4 O17 W6 88.7(3) . . ?
P1 O17 W8 125.0(6) . . ?
W4 O17 W8 88.3(3) . . ?
W6 O17 W8 87.6(3) . . ?
W10 O19 W11 126.2(6) . . ?
W7 O22 W3 125.5(5) . . ?
W11 O23 W6 151.3(6) . . ?
W4 O24 W8 126.3(5) . . ?
W7 O25 W5 150.8(6) . . ?
P1 O26 W1 125.4(6) . . ?
P1 O26 W5 126.3(5) . . ?
W1 O26 W5 89.6(3) . . ?
P1 O26 W12 125.8(6) . . ?
W1 O26 W12 89.3(3) . . ?
W5 O26 W12 88.6(3) . . ?
W2 O27 W8 151.3(6) . . ?
W12 O29 W11 152.9(6) . . ?
W6 O30 W4 125.8(5) . . ?
P1 O31 W2 125.4(6) . . ?
P1 O31 W7 125.4(5) . . ?
W2 O31 W7 90.3(3) . . ?
P1 O31 W3 126.0(5) . . ?
W2 O31 W3 89.3(3) . . ?
W7 O31 W3 88.9(3) . . ?
W2 O32 W9 150.4(6) . . ?
W3 O33 W4 151.8(6) . . ?
W10 O34 W7 152.0(6) . . ?
W9 O35 W11 128.6(6) . . ?
W6 O36 W8 127.2(6) . . ?
W10 O37 W9 126.0(5) . . ?
W3 O38 W1 152.8(6) . . ?
W5 O39 W10 152.9(6) . . ?
W2 O40 W7 126.5(5) . . ?
N7 Co1 O2W 175.0(5) . . ?
N7 Co1 N13 92.8(5) . . ?
O2W Co1 N13 91.4(6) . . ?
N7 Co1 O1W 89.5(5) . . ?
O2W Co1 O1W 86.1(5) . . ?
N13 Co1 O1W 174.7(6) . . ?
N7 Co1 N10 97(3) . 6_566 ?
O2W Co1 N10 85(3) . 6_566 ?
N13 Co1 N10 91(4) . 6_566 ?
O1W Co1 N10 93(4) . 6_566 ?
N7 Co1 N1 93.2(4) . . ?
O2W Co1 N1 83.9(5) . . ?
N13 Co1 N1 92.1(6) . . ?
O1W Co1 N1 83.0(5) . . ?
N10 Co1 N1 169(3) 6_566 . ?
Co1 O1W H1WA 115.2 . . ?
Co1 O1W H1WB 129.8 . . ?
H1WA O1W H1WB 107.7 . . ?
Co1 O2W H2AW 127.8 . . ?
Co1 O2W H2BW 121.6 . . ?
H2AW O2W H2BW 107.7 . . ?
C2 N1 C1 108.0 . . ?
C2 N1 Co1 123.2(6) . . ?
C1 N1 Co1 127.4(6) . . ?
N2 C1 N1 108.0 . . ?
N2 C1 H1 126.0 . . ?
N1 C1 H1 126.0 . . ?
C1 N2 N3 108.0 . . ?
C1 N2 C3 127.6(12) . . ?
N3 N2 C3 124.3(12) . . ?
N2 N3 C2 108.0 . . ?
N1 C2 N3 108.0 . . ?
N1 C2 H2 126.0 . . ?
N3 C2 H2 126.0 . . ?
N2 C3 C4 115.7(14) . . ?
N2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 115.4(10) . . ?
C9 C4 C3 124.6(10) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 117.0(11) . . ?
C8 C7 C10 122.9(11) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N4 C10 C7 112.2(15) . . ?
N4 C10 H10A 109.2 . . ?
C7 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C7 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N6 N4 C11 108.0 . . ?
N6 N4 C10 123.1(14) . . ?
C11 N4 C10 128.9(13) . . ?
N5 C11 N4 108.0 . . ?
N5 C11 H11 126.0 . . ?
N4 C11 H11 126.0 . . ?
C11 N5 C12 108.0 . . ?
C11 N5 H5A 126.0 . . ?
C12 N5 H5A 126.0 . . ?
N5 C12 N6 108.0 . . ?
N5 C12 H12 126.0 . . ?
N6 C12 H12 126.0 . . ?
N4 N6 C12 108.0 . . ?
C13 N7 C14 108.0 . . ?
C13 N7 Co1 130.4(6) . . ?
C14 N7 Co1 121.6(6) . . ?
N8 C13 N7 108.0 . . ?
N8 C13 H13 126.0 . . ?
N7 C13 H13 126.0 . . ?
C13 N8 N9 108.0 . . ?
C13 N8 C15 128.5(11) . . ?
N9 N8 C15 123.4(11) . . ?
C14 N9 N8 108.0 . . ?
N9 C14 N7 108.0 . . ?
N9 C14 H14 126.0 . . ?
N7 C14 H14 126.0 . . ?
N8 C15 C16 116.4(15) . . ?
N8 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N8 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C18 C16 C17 115.7(15) . . ?
C18 C16 C15 124.7(14) . . ?
C17 C16 C15 119.5(14) . . ?
C17 C17 C16 121.4(10) 2_554 . ?
C17 C17 H17 119.3 2_554 . ?
C16 C17 H17 119.3 . . ?
C18 C18 C16 122.9(10) 2_554 . ?
C18 C18 H18 118.6 2_554 . ?
C16 C18 H18 118.6 . . ?
C22 N13 N15 108.0 . . ?
C22 N13 Co1 128.4(10) . . ?
N15 N13 Co1 122.3(10) . . ?
N13 C22 N14 108.0 . . ?
N13 C22 H22 126.0 . . ?
N14 C22 H22 126.0 . . ?
C24 N14 C22 108.0 . . ?
C24 N14 C23 117.7(18) . . ?
C22 N14 C23 131.0(19) . . ?
N14 C24 N15 108.0 . . ?
N14 C24 H24 126.0 . . ?
N15 C24 H24 126.0 . . ?
C24 N15 N13 108.0 . . ?
N14 C23 C25 111.1(16) . . ?
N14 C23 H23A 108.7(12) . . ?
C25 C23 H23A 108.6(12) . . ?
N14 C23 H23B 108.4(12) . . ?
C25 C23 H23B 108.5(12) . . ?
H23A C23 H23B 111.5(15) . . ?
C30 C25 C26 120.0 . . ?
C30 C25 C23 124(2) . . ?
C26 C25 C23 115(2) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C21 117(2) . . ?
C27 C28 C21 123(2) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N11 C21 C28 117(2) . . ?
N11 C21 H21A 108.1 . . ?
C28 C21 H21A 108.1 . . ?
N11 C21 H21B 108.1 . . ?
C28 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N10 C20 N11 108.0 . . ?
N10 C20 H20 126.0 . . ?
N11 C20 H20 126.0 . . ?
N12 N11 C20 108.0 . . ?
N12 N11 C21 118.7(18) . . ?
C20 N11 C21 133.3(18) . . ?
N11 N12 C19 108.0 . . ?
N10 C19 N12 108.0 . . ?
N10 C19 H19 126.0 . . ?
N12 C19 H19 126.0 . . ?
C20 N10 C19 108.0 . . ?
C20 N10 Co1 125.0(10) . 6_565 ?
C19 N10 Co1 126.8(10) . 6_565 ?
H3WA O3W H3WB 117(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O20 0.85 1.98 2.823(17) 168.7 1_545
O2W H2AW O4 0.85 2.47 3.318(18) 178.9 .
O2W H2AW O39 0.85 2.66 3.101(15) 113.8 .
O2W H2BW O5 0.85 1.94 2.769(17) 163.6 .
C2 H2 O6 0.93 2.63 3.443(14) 146.2 4_545
C3 H3A O37 0.97 2.59 3.42(2) 144.3 6_565
C3 H3B O34 0.97 2.53 3.20(2) 126.4 6_565
C3 H3B O40 0.97 2.44 3.29(2) 146.3 6_565
C10 H10A O2 0.97 2.45 3.21(2) 135.0 7_565
C10 H10A O4 0.97 2.53 3.40(3) 150.2 7_565
C11 H11 N3 0.93 2.49 3.28(6) 143.0 7_565
C12 H12 N9 0.93 2.41 3.24(10) 148.5 1_565
C13 H13 O9 0.93 2.24 3.081(16) 149.6 5_565
C14 H14 O13 0.93 2.36 3.243(16) 157.8 6_565
C15 H15B O3 0.97 2.54 3.50(2) 168.1 1_545
C22 H22 O18 0.93 2.51 3.321(18) 146.5 6_565
C20 H20 O20 0.93 2.41 3.046(17) 125.5 6_575

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.300
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1401904'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H128 B2 Cu5 N60 O84 W24'
_chemical_formula_weight         8506.54

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'
B B 0.0013 0.0007 '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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   51.260(4)
_cell_length_b                   15.4783(10)
_cell_length_c                   24.3771(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.921(2)
_cell_angle_gamma                90.00
_cell_volume                     18773(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    70961
_cell_measurement_theta_min      2.2788
_cell_measurement_theta_max      28.2916

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15484
_exptl_absorpt_coefficient_mu    15.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1092
_exptl_absorpt_correction_T_max  0.1338
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53440
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16535
_reflns_number_gt                13065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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. 
 The command 'omit-3 50' was used to remove the weak reflections above 
 50 degree. 
 In the crystal structure, a number of O atoms on the POM anions are 
 disordered in two positions. Furthermore, one BBTZ ligand is also 
 disordered in two possible position.
 The restraint command 'ISOR' was used to restrain 
 the O, C and N atoms with ADP problems. Furthermore, the bond lengths and 
 bond angles of organic ligands were refined with the restrained commands 
 'DFIX', 'AFIX 59', 'AFIX 69', 'AFIX 0' and 'DELU'. Some site-occupancy 
 disordered C atoms were refined with the restained command 'EADP'. 
 The detailed information are as follows: 
 ISOR 0.01 O1 > O44

 REM ================= LIGAND 1 =====================
 DFIX 1.39 0.01 N1 C1 C1 N2 N2 N3 N3 C2 C2 N1
 DFIX 1.47 0.01 C3 N2 C3 C4
 DFIX 1.47 0.01 C10 C7 C10 N5
 DFIX 1.39 0.01 C4 C5 C5 C6 C6 C7 C7 C8 C8 C9 C9 C4
 DFIX 1.39 0.01 N4 C11 C11 N5 N5 N6 N6 C12 C12 N4
 ISOR 0.01 N1 > C12

 DFIX 1.39 0.01 N7 C13 C13 N8 N8 N9 N9 C14 C14 N7
 DFIX 1.39 0.01 C16 C17 C16 C18
 DFIX 1.47 0.01 C15 N8 C15 C16
 ISOR 0.01 N7 > C18
 
 REM ================= LIGAND 2 =====================
 DFIX 1.39 0.01 N10 C19 C19 N11 N11 N12 N12 C20 C20 N10
 DFIX 1.47 0.01 C21 N11 C21 C22
 DFIX 1.47 0.01 C28 C25 C28 N14
 DFIX 1.39 0.01 C22 C23 C23 C24 C24 C25 C25 C26 C26 C27 C27 C22
 DFIX 1.39 0.01 N13 C29 C29 N14 N14 N15 N15 C30 C30 N13
 ISOR 0.01 N10 > C30
 
 REM ================= LIGAND 3 =====================
 DFIX 1.39 0.01 N16 C31 C31 N17 N17 N18 N18 C32 C32 N16
 DFIX 1.47 0.01 C33 N17 C33 C34
 DFIX 1.47 0.01 C40 C37 C40 N21
 DFIX 1.47 0.01 C40A C37 C40A N21
 DFIX 2.35 0.02 C40A C36
 DFIX 1.39 0.01 C34 C35 C35 C36 C36 C37 C37 C38 C38 C39 C39 C34
 DFIX 1.39 0.01 N19 C41 C41 N20 N20 N21 N21 C42 C42 N19
 ISOR 0.01 N16 > C42

 REM ================= LIGAND 4 =====================
 ISOR 0.01 N23 > C60A
 DFIX 1.39 0.01 N23 C49 C49 N24 N24 N25 N25 C50 C50 N23
 DFIX 1.47 0.01 C51 N24 C51 C52
 DFIX 1.47 0.01 C58 C55 C58 N27
 DFIX 1.39 0.01 C52 C53 C53 C54 C54 C55 C55 C56 C56 C57 C57 C52
 DFIX 1.39 0.01 C52A C53A C53A C54A C54A C55A C55A  C56A C56A C57A C57A C52A
 DFIX 1.39 0.01 N26 C59 C59 N27 N27 N28 N28 C60 C60 N26
 DFIX 1.39 0.01 N26A C59A C59A N27A N27A N28A N28A C60A C60A N26A
 N27 N27A
 EADP N26 N26A
 EADP C52 C52A
 EADP C53 C53A
 EADP C54 C54A
 EADP C55 C55A
 
 REM ================= LIGAND 5 =====================
 ISOR 0.01 N29 > C48
 DFIX 1.39 0.01 N29 C43 C43 N30 N30 N31 N31 C44 C44 N29
 DFIX 1.47 0.01 C45 C46 C45 N30
 DFIX 1.39 0.01 C46 C47 C46 C48
 
 DFIX 0.85 0.01 O1W H1WA O1W H1WB
 DFIX 1.40 0.01 H1WA H1WB
 
 DFIX 0.85 0.01 O2W H2WA O2W H2WB
 DFIX 1.42 0.01 H2WA H2WB
 DFIX 2.10 H1WA  H57A
  
  All above restrained refinement led to a high restaint value of 1231. 
  
 The highest residual peak is close to W atom with the distance of ca. 0.5A 
 and featureless. The deepest hole is also close to W atoms. Such problem 
 is mainly because of the series termination errors. 
;

_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)+(0.0155P)²+4570.5044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16535
_refine_ls_number_parameters     1418
_refine_ls_number_restraints     1231
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.996
_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 0.61605(2) 0.15101(7) 0.48126(5) 0.0430(3) Uani 1 1 d . . .
W2 W 0.59605(2) 0.35734(7) 0.43385(4) 0.0414(3) Uani 1 1 d . . .
W3 W 0.593562(18) 0.07030(6) 0.34590(4) 0.0353(2) Uani 1 1 d . . .
W4 W 0.68759(2) 0.40575(6) 0.40165(4) 0.0396(2) Uani 1 1 d . . .
W5 W 0.66232(3) 0.31875(7) 0.50968(5) 0.0573(4) Uani 1 1 d . . .
W6 W 0.705878(19) 0.19790(7) 0.45162(5) 0.0433(3) Uani 1 1 d . . .
W7 W 0.66456(2) 0.32995(7) 0.26365(5) 0.0446(3) Uani 1 1 d . . .
W8 W 0.61942(2) 0.15989(9) 0.23759(5) 0.0554(3) Uani 1 1 d . . .
W9 W 0.65916(2) 0.03021(7) 0.42054(5) 0.0460(3) Uani 1 1 d . . .
W10 W 0.62180(2) 0.44850(7) 0.32639(5) 0.0441(3) Uani 1 1 d . . .
W11 W 0.57618(2) 0.27933(11) 0.29675(5) 0.0639(4) Uani 1 1 d . . .
W12 W 0.68486(3) 0.12412(10) 0.31363(8) 0.0839(6) Uani 1 1 d . . .
O1 O 0.6172(5) 0.3088(17) 0.3583(11) 0.020(6) Uani 0.50 1 d PU A .
O2 O 0.6652(5) 0.2787(17) 0.4147(11) 0.023(6) Uani 0.50 1 d PU A .
O3 O 0.6306(6) 0.254(2) 0.4296(13) 0.034(7) Uani 0.50 1 d PU A .
O4 O 0.6495(6) 0.318(2) 0.3553(14) 0.041(8) Uani 0.50 1 d PU A .
O5 O 0.6475(5) 0.2275(18) 0.3130(12) 0.027(6) Uani 0.50 1 d PU A .
O6 O 0.6301(6) 0.1593(19) 0.3897(13) 0.034(7) Uani 0.50 1 d PU A .
O7 O 0.6624(5) 0.1700(17) 0.3911(11) 0.023(6) Uani 0.50 1 d PU A .
O8 O 0.6159(6) 0.196(2) 0.3343(13) 0.035(7) Uani 0.50 1 d PU A .
B1 B 0.6400(5) 0.2418(18) 0.3724(12) 0.035 Uiso 1 1 d . . .
O9 O 0.6322(6) 0.369(2) 0.4761(15) 0.030(8) Uani 0.47 1 d PU A 1
O9A O 0.6246(6) 0.382(2) 0.4993(13) 0.035(7) Uani 0.53 1 d PU A 2
O10 O 0.6515(6) 0.099(2) 0.2772(14) 0.033(7) Uani 0.48 1 d PU A 1
O10A O 0.6523(6) 0.106(2) 0.2406(15) 0.039(7) Uani 0.52 1 d PU A 2
O11 O 0.5958(7) 0.363(2) 0.2888(13) 0.045(8) Uani 0.55 1 d PU A 1
O11A O 0.5867(6) 0.411(2) 0.2840(13) 0.024(7) Uani 0.45 1 d PU A 2
O12 O 0.5708(5) -0.0073(18) 0.3308(12) 0.095(8) Uani 1 1 d U . .
O13 O 0.7365(5) 0.1718(17) 0.4858(11) 0.094(8) Uani 1 1 d U A .
O14 O 0.5710(5) 0.1641(16) 0.3207(10) 0.084(7) Uani 1 1 d U A .
O15 O 0.6766(5) 0.3771(17) 0.2131(10) 0.084(7) Uani 1 1 d U . .
O16 O 0.5747(7) 0.293(2) 0.3688(14) 0.047(8) Uani 0.55 1 d PU A 1
O16A O 0.5670(6) 0.337(2) 0.3673(14) 0.026(7) Uani 0.45 1 d PU A 2
O17 O 0.6887(5) 0.0939(17) 0.4596(11) 0.088(7) Uani 1 1 d U A .
O18 O 0.6694(5) -0.0706(15) 0.4413(10) 0.082(7) Uani 1 1 d U A .
O19 O 0.7098(5) 0.4867(15) 0.4178(10) 0.077(6) Uani 1 1 d U . .
O20 O 0.6370(6) 0.249(2) 0.2338(15) 0.055(8) Uani 0.60 1 d PU A 1
O20A O 0.6369(7) 0.272(2) 0.2040(15) 0.022(8) Uani 0.40 1 d PU A 2
O21 O 0.6081(5) 0.1167(17) 0.1745(11) 0.091(8) Uani 1 1 d U A .
O22 O 0.6477(6) 0.2165(17) 0.5105(13) 0.026(6) Uani 0.51 1 d PU A 1
O22A O 0.6396(7) 0.231(2) 0.5393(14) 0.035(7) Uani 0.49 1 d PU A 2
O23 O 0.6858(6) 0.231(2) 0.2963(14) 0.042(7) Uani 0.55 1 d PU A 1
O23A O 0.6883(6) 0.2381(19) 0.2589(13) 0.020(6) Uani 0.45 1 d PU A 2
O24 O 0.6058(5) 0.4459(17) 0.3907(10) 0.083(7) Uani 1 1 d U A .
O25 O 0.5860(7) 0.206(3) 0.2345(16) 0.047(9) Uani 0.50 1 d PU A 1
O25A O 0.5935(6) 0.251(2) 0.2468(12) 0.027(7) Uani 0.50 1 d PU A 2
O26 O 0.7057(4) 0.0658(13) 0.2851(8) 0.054(5) Uani 1 1 d U A .
O27 O 0.7042(6) 0.1745(17) 0.3697(12) 0.026(6) Uani 0.53 1 d PU A 1
O27A O 0.7141(8) 0.144(3) 0.3931(19) 0.053(11) Uani 0.47 1 d PU A 2
O28 O 0.6737(6) 0.039(2) 0.3531(13) 0.114(10) Uani 1 1 d U A .
O29 O 0.5971(6) 0.248(2) 0.4544(13) 0.024(7) Uani 0.47 1 d PU A 1
O29A O 0.5896(7) 0.250(2) 0.4791(16) 0.044(8) Uani 0.53 1 d PU A 2
O30 O 0.5749(5) 0.4138(16) 0.4610(11) 0.088(7) Uani 1 1 d U A .
O31 O 0.7099(5) 0.3118(14) 0.4269(9) 0.069(6) Uani 1 1 d U A .
O32 O 0.6116(5) 0.5477(15) 0.3031(10) 0.081(7) Uani 1 1 d U A .
O33 O 0.6038(4) 0.0747(14) 0.2755(9) 0.066(6) Uani 1 1 d U A .
O34 O 0.6878(4) 0.3825(12) 0.3260(8) 0.050(5) Uani 1 1 d U A .
O35 O 0.6724(3) 0.3627(11) 0.5754(7) 0.041(4) Uani 1 1 d U A .
O36 O 0.6832(7) 0.409(2) 0.4784(14) 0.027(7) Uani 0.46 1 d PU A 1
O36A O 0.6691(8) 0.398(2) 0.4636(15) 0.048(9) Uani 0.54 1 d PU A 2
O37 O 0.6384(4) 0.4095(12) 0.2690(8) 0.054(5) Uani 1 1 d U A .
O38 O 0.6417(4) 0.0683(14) 0.4776(8) 0.061(5) Uani 1 1 d U A .
O39 O 0.6552(4) 0.4696(14) 0.3717(9) 0.067(6) Uani 1 1 d U A .
O40 O 0.6054(4) 0.1084(12) 0.5368(7) 0.051(5) Uani 1 1 d U A .
O41 O 0.6247(4) 0.0061(12) 0.3757(7) 0.048(4) Uani 1 1 d U A .
O42 O 0.6920(5) 0.2454(14) 0.5083(9) 0.067(6) Uani 1 1 d U A .
O43 O 0.5440(3) 0.2990(11) 0.2596(7) 0.043(4) Uani 1 1 d U A .
O44 O 0.5910(3) 0.0949(12) 0.4206(7) 0.048(4) Uani 1 1 d U A .
Cu1 Cu 0.61188(6) 0.01529(19) 0.61208(12) 0.0356(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.3017(3) 0.2500 0.0331(9) Uani 1 2 d S . .
Cu3 Cu 0.67550(6) 0.4869(2) 0.63708(13) 0.0424(7) Uani 1 1 d . . .
N1 N 0.6450(3) -0.0375(11) 0.5960(8) 0.054(5) Uani 1 1 d GDU A .
C1 C 0.6668(3) 0.0090(9) 0.5879(8) 0.049(5) Uani 1 1 d GDU . .
H1 H 0.6670 0.0678 0.5801 0.049 Uiso 1 1 calc R A .
N2 N 0.6882(3) -0.0473(12) 0.5935(8) 0.060(5) Uani 1 1 d GDU A .
N3 N 0.6797(3) -0.1286(10) 0.6050(9) 0.071(6) Uani 1 1 d GDU . .
C2 C 0.6529(3) -0.1225(10) 0.6066(9) 0.063(6) Uani 1 1 d GDU A .
H2 H 0.6422 -0.1676 0.6135 0.063 Uiso 1 1 calc R . .
C3 C 0.7157(4) -0.0200(16) 0.5948(11) 0.060(8) Uani 1 1 d DU . .
H3A H 0.7166 0.0002 0.5575 0.060 Uiso 1 1 calc R A .
H3B H 0.7278 -0.0689 0.6044 0.060 Uiso 1 1 calc R . .
C4 C 0.7245(3) 0.0495(9) 0.6362(6) 0.048(5) Uani 1 1 d GDU A .
C5 C 0.7187(3) 0.0484(9) 0.6891(7) 0.044(5) Uani 1 1 d GDU . .
H5 H 0.7093 0.0023 0.6994 0.044 Uiso 1 1 calc R A .
C6 C 0.7271(3) 0.1162(10) 0.7265(5) 0.049(5) Uani 1 1 d GDU A .
H6 H 0.7232 0.1154 0.7619 0.049 Uiso 1 1 calc R . .
C7 C 0.7411(3) 0.1850(8) 0.7111(6) 0.034(4) Uani 1 1 d GDU . .
C8 C 0.7469(3) 0.1861(9) 0.6583(6) 0.044(5) Uani 1 1 d GDU A .
H8 H 0.7563 0.2323 0.6480 0.044 Uiso 1 1 calc R . .
C9 C 0.7386(3) 0.1184(10) 0.6209(5) 0.043(5) Uani 1 1 d GDU . .
H9 H 0.7424 0.1191 0.5855 0.043 Uiso 1 1 calc R A .
C10 C 0.7496(4) 0.2555(11) 0.7523(9) 0.050(7) Uani 1 1 d DU A .
H10A H 0.7520 0.2335 0.7904 0.050 Uiso 1 1 calc R . .
H10B H 0.7667 0.2792 0.7486 0.050 Uiso 1 1 calc R . .
N4 N 0.6976(3) 0.4196(10) 0.7026(6) 0.047(4) Uani 1 1 d GDU A .
C11 C 0.7119(3) 0.3488(10) 0.6915(5) 0.049(5) Uani 1 1 d GDU . .
H11 H 0.7103 0.3230 0.6563 0.049 Uiso 1 1 calc R A .
N5 N 0.7290(3) 0.3230(9) 0.7416(7) 0.044(4) Uani 1 1 d GDU A .
N6 N 0.7253(3) 0.3779(11) 0.7838(5) 0.059(5) Uani 1 1 d GDU . .
C12 C 0.7059(4) 0.4375(10) 0.7597(7) 0.060(6) Uani 1 1 d GDU A .
H12 H 0.6995 0.4820 0.7785 0.060 Uiso 1 1 calc R . .
N7 N 0.7094(3) 0.5230(10) 0.6218(6) 0.039(4) Uani 1 1 d GDU A .
C13 C 0.7176(3) 0.5122(10) 0.5722(5) 0.044(5) Uani 1 1 d GDU . .
H13 H 0.7084 0.4823 0.5403 0.044 Uiso 1 1 calc R A .
N8 N 0.7420(3) 0.5538(10) 0.5782(6) 0.039(4) Uani 1 1 d GDU A .
N9 N 0.7489(3) 0.5902(11) 0.6315(7) 0.059(5) Uani 1 1 d GDU . .
C14 C 0.7288(3) 0.5712(12) 0.6585(5) 0.060(6) Uani 1 1 d GDU A .
H14 H 0.7283 0.5878 0.6949 0.060 Uiso 1 1 calc R . .
C15 C 0.7578(5) 0.5722(13) 0.5366(9) 0.047(6) Uani 1 1 d DU . .
H15A H 0.7521 0.5342 0.5043 0.047 Uiso 1 1 calc R A .
H15B H 0.7767 0.5620 0.5533 0.047 Uiso 1 1 calc R . .
C16 C 0.7536(4) 0.6629(12) 0.5184(11) 0.043(6) Uani 1 1 d DU A .
C17 C 0.7283(5) 0.700(2) 0.5007(15) 0.076(10) Uani 1 1 d DU . .
H17 H 0.7133 0.6653 0.5001 0.076 Uiso 1 1 calc R A .
C18 C 0.7756(6) 0.714(2) 0.5161(15) 0.075(10) Uani 1 1 d DU . .
H18 H 0.7929 0.6906 0.5257 0.075 Uiso 1 1 calc R A .
N10 N 0.6567(3) 0.5736(10) 0.5792(6) 0.048(5) Uani 1 1 d GDU A .
C19 C 0.6436(4) 0.5594(8) 0.5234(6) 0.055(6) Uani 1 1 d GDU . .
H19 H 0.6422 0.5067 0.5046 0.055 Uiso 1 1 calc R A .
N11 N 0.6331(3) 0.6372(10) 0.5005(5) 0.046(4) Uani 1 1 d GDU A .
N12 N 0.6396(4) 0.6996(8) 0.5422(8) 0.078(6) Uani 1 1 d GDU . .
C20 C 0.6542(4) 0.6602(11) 0.5908(6) 0.074(7) Uani 1 1 d GDU A .
H20 H 0.6612 0.6873 0.6253 0.074 Uiso 1 1 calc R . .
C21 C 0.6174(4) 0.6584(17) 0.4435(7) 0.049(7) Uani 1 1 d DU . .
H21A H 0.6026 0.6958 0.4463 0.049 Uiso 1 1 calc R A .
H21B H 0.6099 0.6057 0.4245 0.049 Uiso 1 1 calc R . .
C22 C 0.6337(4) 0.7016(13) 0.4096(9) 0.042(6) Uani 1 1 d DU A .
C23 C 0.6219(5) 0.7710(15) 0.3771(10) 0.057(7) Uani 1 1 d DU . .
H23 H 0.6050 0.7910 0.3789 0.057 Uiso 1 1 calc R A .
C24 C 0.6360(4) 0.8099(17) 0.3416(11) 0.049(7) Uani 1 1 d DU A .
H24 H 0.6278 0.8555 0.3191 0.049 Uiso 1 1 calc R . .
C25 C 0.6614(4) 0.7849(12) 0.3379(8) 0.035(5) Uani 1 1 d DU . .
C26 C 0.6720(4) 0.7117(13) 0.3684(9) 0.043(6) Uani 1 1 d DU A .
H26 H 0.6884 0.6895 0.3647 0.043 Uiso 1 1 calc R . .
C27 C 0.6585(4) 0.6714(15) 0.4044(9) 0.042(6) Uani 1 1 d DU . .
H27 H 0.6662 0.6236 0.4252 0.042 Uiso 1 1 calc R A .
C28 C 0.6772(4) 0.8277(17) 0.3028(6) 0.048(6) Uani 1 1 d DU A .
H28A H 0.6844 0.8813 0.3209 0.048 Uiso 1 1 calc R . .
H28B H 0.6923 0.7909 0.3007 0.048 Uiso 1 1 calc R . .
N13 N 0.6356(3) 0.9023(10) 0.1665(6) 0.049(5) Uani 1 1 d GDU . .
C29 C 0.6481(4) 0.9200(9) 0.2222(6) 0.050(5) Uani 1 1 d GDU . .
H29 H 0.6475 0.9722 0.2407 0.050 Uiso 1 1 calc R . .
N14 N 0.6617(3) 0.8465(11) 0.2455(5) 0.051(5) Uani 1 1 d GDU . .
N15 N 0.6576(4) 0.7834(9) 0.2042(7) 0.067(6) Uani 1 1 d GDU A .
C30 C 0.6415(4) 0.8179(11) 0.1553(6) 0.059(6) Uani 1 1 d GDU . .
H30 H 0.6357 0.7893 0.1210 0.059 Uiso 1 1 calc R A .
N16 N 0.5878(3) -0.0673(10) 0.5593(7) 0.049(5) Uani 1 1 d GDU A .
C31 C 0.5659(3) -0.1075(12) 0.5723(7) 0.059(6) Uani 1 1 d GDU . .
H31 H 0.5591 -0.0962 0.6037 0.059 Uiso 1 1 calc R A .
N17 N 0.5559(3) -0.1676(11) 0.5305(8) 0.060(5) Uani 1 1 d GDU A .
N18 N 0.5716(4) -0.1645(11) 0.4916(7) 0.065(5) Uani 1 1 d GDU . .
C32 C 0.5913(3) -0.1025(12) 0.5094(8) 0.064(6) Uani 1 1 d GDU A .
H32 H 0.6046 -0.0872 0.4911 0.064 Uiso 1 1 calc R . .
C33 C 0.5351(4) -0.2318(11) 0.5318(13) 0.065(8) Uani 1 1 d DU . .
H33A H 0.5246 -0.2412 0.4935 0.065 Uiso 1 1 calc R A .
H33B H 0.5231 -0.2084 0.5533 0.065 Uiso 1 1 calc R . .
C34 C 0.5453(4) -0.3156(10) 0.5563(9) 0.069(6) Uani 1 1 d GDU A .
C35 C 0.5628(4) -0.3241(12) 0.6093(9) 0.075(7) Uani 1 1 d GDU . .
H35 H 0.5692 -0.2751 0.6304 0.075 Uiso 1 1 calc R A .
C36 C 0.5708(4) -0.4057(15) 0.6307(8) 0.092(8) Uani 1 1 d GDU A .
H36 H 0.5825 -0.4113 0.6661 0.092 Uiso 1 1 calc R . .
C37 C 0.5613(5) -0.4788(11) 0.5991(10) 0.087(7) Uani 1 1 d GDU . .
C38 C 0.5437(5) -0.4704(11) 0.5462(10) 0.080(7) Uani 1 1 d GDU A .
H38 H 0.5373 -0.5193 0.5251 0.080 Uiso 1 1 calc R . .
C39 C 0.5358(4) -0.3888(14) 0.5248(7) 0.072(7) Uani 1 1 d GDU . .
H39 H 0.5240 -0.3831 0.4894 0.072 Uiso 1 1 calc R A .
C40 C 0.5685(5) -0.5710(13) 0.607(2) 0.088(15) Uani 0.75 1 d PDU A 1
H40 H 0.5571 -0.6177 0.5954 0.088 Uiso 0.75 1 calc PR A 1
C40A C 0.5690(5) -0.556(2) 0.635(2) 0.07(4) Uani 0.25 1 d PDU A 2
H40A H 0.5581 -0.5859 0.6542 0.065 Uiso 0.25 1 calc PR A 2
N19 N 0.6416(3) -0.5536(13) 0.6509(9) 0.059(5) Uani 1 1 d GDU . .
C41 C 0.6368(4) -0.5946(16) 0.6981(8) 0.090(7) Uani 1 1 d GDU . .
H41 H 0.6498 -0.6105 0.7303 0.090 Uiso 1 1 calc R . .
N20 N 0.6094(4) -0.6079(16) 0.6889(10) 0.092(7) Uani 1 1 d GDU A .
N21 N 0.5972(3) -0.5751(16) 0.6360(10) 0.089(7) Uani 1 1 d GDU . .
C42 C 0.6171(4) -0.5415(16) 0.6125(8) 0.088(7) Uani 1 1 d GDU A .
H42 H 0.6145 -0.5155 0.5772 0.088 Uiso 1 1 calc R . .
N23 N 0.5805(3) 0.0717(9) 0.6345(6) 0.038(4) Uani 1 1 d GDU A .
C49 C 0.5709(3) 0.0548(9) 0.6817(6) 0.040(5) Uani 1 1 d GDU . .
H49 H 0.5764 0.0101 0.7073 0.040 Uiso 1 1 calc R A .
N24 N 0.5516(3) 0.1161(11) 0.6842(6) 0.050(5) Uani 1 1 d GDU A .
N25 N 0.5493(3) 0.1710(10) 0.6385(7) 0.058(5) Uani 1 1 d GDU . .
C50 C 0.5672(3) 0.1435(10) 0.6077(6) 0.051(5) Uani 1 1 d GDU A .
H50 H 0.5697 0.1689 0.5748 0.051 Uiso 1 1 calc R . .
C51 C 0.5342(5) 0.1268(18) 0.7235(11) 0.070(9) Uani 1 1 d DU . .
H51A H 0.5339 0.0731 0.7438 0.070 Uiso 1 1 calc R A 1
H51B H 0.5160 0.1383 0.7019 0.070 Uiso 1 1 calc R A 1
C52 C 0.5428(8) 0.197(2) 0.7647(16) 0.062(6) Uani 0.50 1 d PGDU A 1
C53 C 0.5340(8) 0.1916(19) 0.8143(17) 0.060(6) Uani 0.50 1 d PGDU A 1
H53 H 0.5263 0.1406 0.8232 0.060 Uiso 0.50 1 calc PR A 1
C54 C 0.5367(8) 0.262(3) 0.8507(14) 0.056(6) Uani 0.50 1 d PGDU A 1
H54 H 0.5308 0.2583 0.8838 0.056 Uiso 0.50 1 calc PR A 1
C55 C 0.5481(8) 0.339(2) 0.8374(15) 0.058(6) Uani 0.50 1 d PGDU A 1
C56 C 0.5569(8) 0.3443(19) 0.7877(17) 0.066(8) Uani 0.50 1 d PGDU A 1
H56 H 0.5646 0.3953 0.7789 0.066 Uiso 0.50 1 calc PR A 1
C57 C 0.5542(8) 0.274(3) 0.7514(13) 0.065(8) Uani 0.50 1 d PGDU A 1
H57 H 0.5601 0.2776 0.7182 0.065 Uiso 0.50 1 calc PR A 1
C52A C 0.5379(9) 0.199(2) 0.7608(17) 0.062(6) Uani 0.50 1 d PGDU A 2
C53A C 0.5454(8) 0.188(2) 0.8191(18) 0.060(6) Uani 0.50 1 d PGDU A 2
H53A H 0.5495 0.1332 0.8344 0.060 Uiso 0.50 1 calc PR A 2
C54A C 0.5468(8) 0.259(3) 0.8546(13) 0.056(6) Uani 0.50 1 d PGDU A 2
H54A H 0.5519 0.2518 0.8936 0.056 Uiso 0.50 1 calc PR A 2
C55A C 0.5407(8) 0.341(2) 0.8318(16) 0.058(6) Uani 0.50 1 d PGDU A 2
C56A C 0.5332(9) 0.352(2) 0.7735(17) 0.064(8) Uani 0.50 1 d PGDU A 2
H56A H 0.5291 0.4069 0.7582 0.064 Uiso 0.50 1 calc PR A 2
C57A C 0.5318(8) 0.281(3) 0.7380(13) 0.067(8) Uani 0.50 1 d PGDU A 2
H57A H 0.5268 0.2883 0.6990 0.067 Uiso 0.50 1 calc PRD A 2
C58 C 0.5481(6) 0.4160(15) 0.8726(11) 0.064(8) Uani 1 1 d DU . .
H58A H 0.5466 0.3972 0.9097 0.064 Uiso 1 1 calc R A 1
H58B H 0.5653 0.4445 0.8774 0.064 Uiso 1 1 calc R A 1
N26 N 0.5094(10) 0.603(2) 0.8104(18) 0.042(4) Uani 0.40 1 d PGDU . 1
C59 C 0.5248(9) 0.531(3) 0.8036(16) 0.040(8) Uani 0.40 1 d PGDU A 1
H59 H 0.5323 0.5197 0.7732 0.040 Uiso 0.40 1 calc PR . 1
N27 N 0.5269(8) 0.480(2) 0.8517(19) 0.044(4) Uani 0.40 1 d PGDU A 1
N28 N 0.5141(9) 0.524(3) 0.8880(15) 0.051(8) Uani 0.40 1 d PGDU A 1
C60 C 0.5041(9) 0.602(2) 0.862(2) 0.050(8) Uani 0.40 1 d PGDU A 1
H60 H 0.4955 0.6448 0.8780 0.050 Uiso 0.40 1 calc PR . 1
N26A N 0.5073(6) 0.5994(16) 0.8094(13) 0.042(4) Uani 0.60 1 d PGDU . 2
C59A C 0.5317(5) 0.5562(19) 0.8200(12) 0.033(6) Uani 0.60 1 d PGDU A 2
H59A H 0.5466 0.5721 0.8070 0.033 Uiso 0.60 1 calc PR . 2
N27A N 0.5299(5) 0.4852(17) 0.8536(13) 0.044(4) Uani 0.60 1 d PGDU A 2
N28A N 0.5045(6) 0.4845(18) 0.8636(13) 0.057(7) Uani 0.60 1 d PGDU A 2
C60A C 0.4905(5) 0.555(2) 0.8363(14) 0.051(7) Uani 0.60 1 d PGDU A 2
H60A H 0.4729 0.5701 0.8361 0.051 Uiso 0.60 1 calc PR . 2
N29 N 0.5008(3) 0.2083(12) 0.3100(8) 0.039(4) Uani 1 1 d DU A .
C43 C 0.5207(4) 0.1858(13) 0.3569(8) 0.044(5) Uani 1 1 d DU . .
H43 H 0.5359 0.2184 0.3725 0.044 Uiso 1 1 calc R A .
N30 N 0.5142(4) 0.1069(12) 0.3771(8) 0.049(5) Uani 1 1 d DU A .
N31 N 0.4910(4) 0.0737(14) 0.3427(9) 0.065(6) Uani 1 1 d DU . .
C44 C 0.4832(5) 0.1392(13) 0.3037(10) 0.050(5) Uani 1 1 d DU A .
H44 H 0.4674 0.1369 0.2753 0.050 Uiso 1 1 calc R . .
C45 C 0.5310(5) 0.0516(19) 0.4202(10) 0.062(8) Uani 1 1 d DU . .
H45A H 0.5470 0.0825 0.4398 0.062 Uiso 1 1 calc R A .
H45B H 0.5365 0.0004 0.4029 0.062 Uiso 1 1 calc R . .
C46 C 0.5148(5) 0.0273(14) 0.4599(9) 0.049(6) Uani 1 1 d DU A .
C47 C 0.5015(6) -0.0514(15) 0.4550(13) 0.058(8) Uani 1 1 d DU . .
H47 H 0.5029 -0.0892 0.4262 0.058 Uiso 1 1 calc R A .
C48 C 0.5137(6) 0.0745(17) 0.5076(10) 0.054(7) Uani 1 1 d DU . .
H48 H 0.5239 0.1247 0.5150 0.054 Uiso 1 1 calc R A .
O1W O 0.5132(8) 0.314(2) 0.5832(13) 0.117(10) Uani 1 1 d DU . .
H1WA H 0.513(7) 0.280(8) 0.6107(17) 0.117 Uiso 1 1 d D . .
H1WB H 0.513(8) 0.367(4) 0.593(8) 0.117 Uiso 1 1 d D . .
O2W O 0.5322(10) 0.285(3) 0.482(2) 0.162(15) Uani 1 1 d DU . .
H2WA H 0.524(7) 0.332(14) 0.470(18) 0.162 Uiso 1 1 d D . .
H2WB H 0.544(7) 0.29(3) 0.513(11) 0.162 Uiso 1 1 d D . .


_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 O40 1.710(18) . ?
W1 O29 1.82(3) . ?
W1 O38 1.85(2) . ?
W1 O22 1.90(3) . ?
W1 O44 1.919(17) . ?
W1 O29A 2.04(3) . ?
W1 O22A 2.04(3) . ?
W1 O3 2.27(3) . ?
W1 O6 2.51(3) . ?
W2 O30 1.65(2) . ?
W2 O29 1.77(3) . ?
W2 O24 1.87(2) . ?
W2 O9 1.90(3) . ?
W2 O9A 1.92(3) . ?
W2 O16A 1.95(3) . ?
W2 O16 1.97(3) . ?
W2 O29A 2.07(4) . ?
W2 O3 2.40(3) . ?
W2 O1 2.47(3) . ?
W3 O12 1.65(3) . ?
W3 O14 1.87(2) . ?
W3 O41 1.872(17) . ?
W3 O44 1.896(17) . ?
W3 O33 1.91(2) . ?
W3 O8 2.31(3) . ?
W3 O6 2.36(3) . ?
W4 O19 1.68(2) . ?
W4 O31 1.86(2) . ?
W4 O34 1.882(18) . ?
W4 O39 1.92(2) . ?
W4 O36 1.94(3) . ?
W4 O36A 1.97(3) . ?
W4 O2 2.34(3) . ?
W4 O4 2.42(3) . ?
W5 O35 1.703(16) . ?
W5 O9 1.75(3) . ?
W5 O36A 1.75(3) . ?
W5 O22 1.75(3) . ?
W5 O42 1.91(2) . ?
W5 O36 2.01(4) . ?
W5 O22A 2.04(3) . ?
W5 O9A 2.13(3) . ?
W5 O3 2.43(3) . ?
W5 O2 2.44(3) . ?
W6 O13 1.64(2) . ?
W6 O27A 1.79(4) . ?
W6 O42 1.85(2) . ?
W6 O17 1.87(3) . ?
W6 O31 1.89(2) . ?
W6 O27 2.01(3) . ?
W6 O7 2.40(3) . ?
W6 O2 2.41(3) . ?
W7 O15 1.67(2) . ?
W7 O37 1.850(19) . ?
W7 O34 1.876(19) . ?
W7 O23A 1.89(3) . ?
W7 O20 1.89(3) . ?
W7 O23 1.93(3) . ?
W7 O20A 1.98(3) . ?
W7 O5 2.29(3) . ?
W8 O21 1.65(2) . ?
W8 O20 1.67(3) . ?
W8 O25 1.84(4) . ?
W8 O10A 1.87(3) . ?
W8 O33 1.89(2) . ?
W8 O10 1.94(3) . ?
W8 O25A 1.99(3) . ?
W8 O20A 2.20(3) . ?
W8 O5 2.30(3) . ?
W8 O8 2.47(3) . ?
W9 O18 1.69(2) . ?
W9 O17 1.86(2) . ?
W9 O41 1.878(18) . ?
W9 O38 1.919(19) . ?
W9 O28 1.97(3) . ?
W9 O7 2.30(3) . ?
W9 O6 2.50(3) . ?
W10 O32 1.68(2) . ?
W10 O39 1.83(2) . ?
W10 O37 1.900(19) . ?
W10 O11A 1.94(3) . ?
W10 O24 1.94(2) . ?
W10 O11 1.94(3) . ?
W10 O1 2.33(3) . ?
W10 O4 2.47(3) . ?
W11 O11 1.68(3) . ?
W11 O43 1.708(15) . ?
W11 O25A 1.73(3) . ?
W11 O16 1.79(3) . ?
W11 O14 1.91(3) . ?
W11 O25 2.05(4) . ?
W11 O16A 2.09(3) . ?
W11 O11A 2.15(3) . ?
W11 O1 2.32(2) . ?
W11 O8 2.40(3) . ?
W12 O26 1.671(18) . ?
W12 O27 1.68(3) . ?
W12 O23 1.72(3) . ?
W12 O10 1.77(3) . ?
W12 O28 1.81(3) . ?
W12 O10A 2.15(3) . ?
W12 O27A 2.17(4) . ?
W12 O23A 2.24(3) . ?
W12 O5 2.49(3) . ?
O1 B1 1.54(4) . ?
O1 O4 1.68(4) . ?
O2 B1 1.55(4) . ?
O2 O4 1.60(4) . ?
O2 O7 1.77(4) . ?
O3 B1 1.59(4) . ?
O3 O6 1.76(4) . ?
O4 B1 1.38(4) . ?
O4 O5 1.73(4) . ?
O5 B1 1.60(4) . ?
O6 B1 1.47(4) . ?
O6 O8 1.49(4) . ?
O6 O7 1.66(4) . ?
O7 B1 1.59(4) . ?
O8 B1 1.53(4) . ?
O35 Cu3 2.421(17) . ?
O40 Cu1 2.293(18) . ?
O43 Cu2 2.211(16) . ?
Cu1 N1 2.004(13) . ?
Cu1 N16 2.013(13) . ?
Cu1 N23 2.017(11) . ?
Cu1 N13 2.022(12) 6_566 ?
Cu2 N29 2.050(17) 2_655 ?
Cu2 N29 2.050(17) . ?
Cu2 N26 2.06(3) 6_565 ?
Cu2 N26 2.06(3) 5_666 ?
Cu2 N26A 2.08(2) 6_565 ?
Cu2 N26A 2.08(2) 5_666 ?
Cu2 O43 2.211(16) 2_655 ?
Cu3 N7 1.947(11) . ?
Cu3 N19 1.949(16) 1_565 ?
Cu3 N4 2.013(12) . ?
Cu3 N10 2.016(12) . ?
N1 C2 1.384(4) . ?
N1 C1 1.384(4) . ?
C1 N2 1.384(4) . ?
C1 H1 0.9300 . ?
N2 N3 1.384(4) . ?
N2 C3 1.465(10) . ?
N3 C2 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.471(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.388(4) . ?
C4 C9 1.388(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 C10 1.477(10) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N5 1.464(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N4 C11 1.381(4) . ?
N4 C12 1.381(4) . ?
C11 N5 1.381(4) . ?
C11 H11 0.9300 . ?
N5 N6 1.381(4) . ?
N6 C12 1.381(4) . ?
C12 H12 0.9300 . ?
N7 C13 1.383(4) . ?
N7 C14 1.383(4) . ?
C13 N8 1.383(4) . ?
C13 H13 0.9300 . ?
N8 N9 1.383(4) . ?
N8 C15 1.466(10) . ?
N9 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.472(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.387(10) . ?
C16 C18 1.389(10) . ?
C17 C18 1.40(4) 7_666 ?
C17 H17 0.9300 . ?
C18 C17 1.40(4) 7_666 ?
C18 H18 0.9300 . ?
N10 C19 1.383(4) . ?
N10 C20 1.383(4) . ?
C19 N11 1.383(4) . ?
C19 H19 0.9300 . ?
N11 N12 1.383(4) . ?
N11 C21 1.465(10) . ?
N12 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.471(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.385(10) . ?
C22 C27 1.387(10) . ?
C23 C24 1.389(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(10) . ?
C25 C28 1.470(10) . ?
C26 C27 1.389(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N14 1.461(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N13 C29 1.383(4) . ?
N13 C30 1.383(4) . ?
N13 Cu1 2.022(12) 6_565 ?
C29 N14 1.383(4) . ?
C29 H29 0.9300 . ?
N14 N15 1.383(4) . ?
N15 C30 1.383(4) . ?
C30 H30 0.9300 . ?
N16 C32 1.385(4) . ?
N16 C31 1.385(4) . ?
C31 N17 1.385(4) . ?
C31 H31 0.9300 . ?
N17 N18 1.384(4) . ?
N17 C33 1.465(10) . ?
N18 C32 1.385(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.472(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.390(4) . ?
C34 C39 1.390(4) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(4) . ?
C37 C40 1.475(10) . ?
C37 C40A 1.477(10) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N21 1.473(10) . ?
C40 H40 0.9300 . ?
C40A N21 1.472(10) . ?
C40A H40A 0.9300 . ?
N19 C41 1.387(4) . ?
N19 C42 1.387(4) . ?
N19 Cu3 1.949(16) 1_545 ?
C41 N20 1.387(4) . ?
C41 H41 0.9300 . ?
N20 N21 1.387(4) . ?
N21 C42 1.387(4) . ?
C42 H42 0.9300 . ?
N23 C50 1.383(4) . ?
N23 C49 1.383(4) . ?
C49 N24 1.383(4) . ?
C49 H49 0.9300 . ?
N24 N25 1.383(4) . ?
N24 C51 1.467(10) . ?
N25 C50 1.383(4) . ?
C50 H50 0.9300 . ?
C51 C52A 1.42(4) . ?
C51 C52 1.478(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.393(4) . ?
C52 C57 1.393(4) . ?
C53 C54 1.393(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.392(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(4) . ?
C55 C58 1.476(10) . ?
C56 C57 1.393(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C52A C53A 1.391(4) . ?
C52A C57A 1.391(4) . ?
C53A C54A 1.391(4) . ?
C53A H53A 0.9300 . ?
C54A C55A 1.391(4) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.391(4) . ?
C55A C58 1.52(4) . ?
C56A C57A 1.391(4) . ?
C56A H56A 0.9300 . ?
C57A H57A 0.9300 . ?
C58 N27A 1.42(3) . ?
C58 N27 1.472(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
N26 C60 1.358(4) . ?
N26 C59 1.392(5) . ?
N26 Cu2 2.06(3) 5_666 ?
C59 N27 1.396(5) . ?
C59 H59 0.9300 . ?
N27 N28 1.396(5) . ?
N28 C60 1.396(5) . ?
C60 H60 0.9300 . ?
N26A C59A 1.386(4) . ?
N26A C60A 1.386(4) . ?
N26A Cu2 2.08(2) 5_666 ?
C59A N27A 1.386(4) . ?
C59A H59A 0.9300 . ?
N27A N28A 1.386(4) . ?
N28A C60A 1.386(4) . ?
C60A H60A 0.9300 . ?
N29 C43 1.379(10) . ?
N29 C44 1.383(10) . ?
C43 N30 1.385(10) . ?
C43 H43 0.9300 . ?
N30 N31 1.381(10) . ?
N30 C45 1.465(10) . ?
N31 C44 1.382(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.470(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C48 1.386(10) . ?
C46 C47 1.386(10) . ?
C47 C48 1.38(3) 5_656 ?
C47 H47 0.9300 . ?
C48 C47 1.38(3) 5_656 ?
C48 H48 0.9300 . ?
O1W H1WA 0.850(10) . ?
O1W H1WB 0.851(11) . ?
O2W H2WA 0.850(11) . ?
O2W H2WB 0.850(11) . ?

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
O40 W1 O29 111.0(12) . . ?
O40 W1 O38 97.9(9) . . ?
O29 W1 O38 151.1(13) . . ?
O40 W1 O22 108.3(11) . . ?
O29 W1 O22 91.7(12) . . ?
O38 W1 O22 80.6(11) . . ?
O40 W1 O44 98.8(8) . . ?
O29 W1 O44 83.9(11) . . ?
O38 W1 O44 90.1(8) . . ?
O22 W1 O44 152.2(11) . . ?
O40 W1 O29A 88.4(12) . . ?
O29 W1 O29A 22.7(12) . . ?
O38 W1 O29A 173.6(13) . . ?
O22 W1 O29A 96.4(13) . . ?
O44 W1 O29A 90.1(11) . . ?
O40 W1 O22A 86.1(11) . . ?
O29 W1 O22A 85.8(13) . . ?
O38 W1 O22A 98.3(11) . . ?
O22 W1 O22A 26.9(11) . . ?
O44 W1 O22A 169.7(11) . . ?
O29A W1 O22A 80.9(14) . . ?
O40 W1 O3 157.2(10) . . ?
O29 W1 O3 55.9(13) . . ?
O38 W1 O3 97.4(10) . . ?
O22 W1 O3 57.8(11) . . ?
O44 W1 O3 98.1(9) . . ?
O29A W1 O3 76.3(13) . . ?
O22A W1 O3 75.0(12) . . ?
O40 W1 O6 159.9(9) . . ?
O29 W1 O6 83.1(13) . . ?
O38 W1 O6 68.5(9) . . ?
O22 W1 O6 84.6(12) . . ?
O44 W1 O6 67.7(9) . . ?
O29A W1 O6 105.7(13) . . ?
O22A W1 O6 109.8(12) . . ?
O3 W1 O6 42.9(10) . . ?
O30 W2 O29 111.9(15) . . ?
O30 W2 O24 97.4(12) . . ?
O29 W2 O24 150.5(14) . . ?
O30 W2 O9 112.5(14) . . ?
O29 W2 O9 88.7(14) . . ?
O24 W2 O9 83.0(13) . . ?
O30 W2 O9A 90.3(14) . . ?
O29 W2 O9A 89.2(13) . . ?
O24 W2 O9A 94.1(12) . . ?
O9 W2 O9A 23.7(11) . . ?
O30 W2 O16A 88.7(14) . . ?
O29 W2 O16A 92.5(14) . . ?
O24 W2 O16A 84.6(12) . . ?
O9 W2 O16A 156.7(15) . . ?
O9A W2 O16A 178.2(14) . . ?
O30 W2 O16 107.6(14) . . ?
O29 W2 O16 73.3(14) . . ?
O24 W2 O16 95.2(13) . . ?
O9 W2 O16 139.8(15) . . ?
O9A W2 O16 158.5(14) . . ?
O16A W2 O16 23.1(11) . . ?
O30 W2 O29A 90.4(13) . . ?
O29 W2 O29A 22.0(12) . . ?
O24 W2 O29A 172.1(13) . . ?
O9 W2 O29A 92.6(14) . . ?
O9A W2 O29A 84.3(13) . . ?
O16A W2 O29A 97.1(14) . . ?
O16 W2 O29A 83.8(14) . . ?
O30 W2 O3 158.5(12) . . ?
O29 W2 O3 53.3(13) . . ?
O24 W2 O3 99.4(11) . . ?
O9 W2 O3 56.8(12) . . ?
O9A W2 O3 75.2(12) . . ?
O16A W2 O3 106.2(13) . . ?
O16 W2 O3 84.2(13) . . ?
O29A W2 O3 72.7(12) . . ?
O30 W2 O1 155.4(11) . . ?
O29 W2 O1 86.0(13) . . ?
O24 W2 O1 65.0(10) . . ?
O9 W2 O1 83.5(12) . . ?
O9A W2 O1 107.2(12) . . ?
O16A W2 O1 73.3(12) . . ?
O16 W2 O1 60.2(12) . . ?
O29A W2 O1 108.0(12) . . ?
O3 W2 O1 46.0(9) . . ?
O12 W3 O14 98.3(12) . . ?
O12 W3 O41 101.0(11) . . ?
O14 W3 O41 160.7(10) . . ?
O12 W3 O44 98.6(11) . . ?
O14 W3 O44 88.8(9) . . ?
O41 W3 O44 89.1(7) . . ?
O12 W3 O33 99.1(12) . . ?
O14 W3 O33 87.7(9) . . ?
O41 W3 O33 88.5(8) . . ?
O44 W3 O33 162.2(9) . . ?
O12 W3 O8 158.3(13) . . ?
O14 W3 O8 65.8(11) . . ?
O41 W3 O8 95.4(9) . . ?
O44 W3 O8 95.8(9) . . ?
O33 W3 O8 66.9(10) . . ?
O12 W3 O6 164.7(12) . . ?
O14 W3 O6 93.2(11) . . ?
O41 W3 O6 68.0(9) . . ?
O44 W3 O6 71.4(9) . . ?
O33 W3 O6 91.4(10) . . ?
O8 W3 O6 37.1(10) . . ?
O19 W4 O31 100.2(11) . . ?
O19 W4 O34 102.1(10) . . ?
O31 W4 O34 91.5(8) . . ?
O19 W4 O39 100.5(10) . . ?
O31 W4 O39 159.2(10) . . ?
O34 W4 O39 86.2(8) . . ?
O19 W4 O36 89.2(14) . . ?
O31 W4 O36 84.6(11) . . ?
O34 W4 O36 168.6(12) . . ?
O39 W4 O36 93.6(11) . . ?
O19 W4 O36A 107.0(14) . . ?
O31 W4 O36A 94.0(13) . . ?
O34 W4 O36A 148.9(12) . . ?
O39 W4 O36A 77.9(13) . . ?
O36 W4 O36A 21.9(11) . . ?
O19 W4 O2 157.8(10) . . ?
O31 W4 O2 65.3(10) . . ?
O34 W4 O2 95.2(9) . . ?
O39 W4 O2 94.3(9) . . ?
O36 W4 O2 73.4(13) . . ?
O36A W4 O2 60.1(12) . . ?
O19 W4 O4 162.7(11) . . ?
O31 W4 O4 94.5(11) . . ?
O34 W4 O4 68.2(9) . . ?
O39 W4 O4 65.5(10) . . ?
O36 W4 O4 101.3(13) . . ?
O36A W4 O4 80.9(13) . . ?
O2 W4 O4 39.1(10) . . ?
O35 W5 O9 107.3(13) . . ?
O35 W5 O36A 105.1(13) . . ?
O9 W5 O36A 71.2(17) . . ?
O35 W5 O22 112.5(11) . . ?
O9 W5 O22 94.2(14) . . ?
O36A W5 O22 142.2(15) . . ?
O35 W5 O42 101.0(8) . . ?
O9 W5 O42 151.3(13) . . ?
O36A W5 O42 97.1(14) . . ?
O22 W5 O42 79.0(11) . . ?
O35 W5 O36 90.6(11) . . ?
O9 W5 O36 90.3(15) . . ?
O36A W5 O36 21.4(13) . . ?
O22 W5 O36 153.7(14) . . ?
O42 W5 O36 84.6(11) . . ?
O35 W5 O22A 90.2(11) . . ?
O9 W5 O22A 86.9(15) . . ?
O36A W5 O22A 156.1(16) . . ?
O22 W5 O22A 27.0(11) . . ?
O42 W5 O22A 97.8(12) . . ?
O36 W5 O22A 177.2(13) . . ?
O35 W5 O9A 89.5(10) . . ?
O9 W5 O9A 20.6(12) . . ?
O36A W5 O9A 85.4(15) . . ?
O22 W5 O9A 91.9(12) . . ?
O42 W5 O9A 168.1(11) . . ?
O36 W5 O9A 100.9(12) . . ?
O22A W5 O9A 76.4(12) . . ?
O35 W5 O3 155.7(9) . . ?
O9 W5 O3 57.4(13) . . ?
O36A W5 O3 88.3(14) . . ?
O22 W5 O3 55.5(12) . . ?
O42 W5 O3 97.1(10) . . ?
O36 W5 O3 107.1(12) . . ?
O22A W5 O3 71.4(12) . . ?
O9A W5 O3 71.3(11) . . ?
O35 W5 O2 157.3(8) . . ?
O9 W5 O2 85.2(13) . . ?
O36A W5 O2 60.2(13) . . ?
O22 W5 O2 84.6(12) . . ?
O42 W5 O2 66.5(9) . . ?
O36 W5 O2 70.0(11) . . ?
O22A W5 O2 109.8(11) . . ?
O9A W5 O2 105.3(11) . . ?
O3 W5 O2 46.7(10) . . ?
O13 W6 O27A 84.9(17) . . ?
O13 W6 O42 102.1(12) . . ?
O27A W6 O42 170.7(15) . . ?
O13 W6 O17 98.8(12) . . ?
O27A W6 O17 83.5(15) . . ?
O42 W6 O17 89.4(10) . . ?
O13 W6 O31 103.1(11) . . ?
O27A W6 O31 96.8(16) . . ?
O42 W6 O31 87.6(9) . . ?
O17 W6 O31 158.1(11) . . ?
O13 W6 O27 105.5(13) . . ?
O27A W6 O27 24.0(14) . . ?
O42 W6 O27 151.7(11) . . ?
O17 W6 O27 92.3(11) . . ?
O31 W6 O27 80.4(10) . . ?
O13 W6 O7 154.4(12) . . ?
O27A W6 O7 77.7(15) . . ?
O42 W6 O7 93.7(9) . . ?
O17 W6 O7 61.1(11) . . ?
O31 W6 O7 97.4(9) . . ?
O27 W6 O7 62.9(10) . . ?
O13 W6 O2 162.3(12) . . ?
O27A W6 O2 107.0(16) . . ?
O42 W6 O2 67.7(9) . . ?
O17 W6 O2 95.6(10) . . ?
O31 W6 O2 63.2(9) . . ?
O27 W6 O2 84.0(11) . . ?
O7 W6 O2 43.2(9) . . ?
O15 W7 O37 99.5(11) . . ?
O15 W7 O34 97.6(10) . . ?
O37 W7 O34 89.1(8) . . ?
O15 W7 O23A 85.7(13) . . ?
O37 W7 O23A 173.0(11) . . ?
O34 W7 O23A 94.8(11) . . ?
O15 W7 O20 112.2(14) . . ?
O37 W7 O20 88.8(12) . . ?
O34 W7 O20 150.1(12) . . ?
O23A W7 O20 84.9(14) . . ?
O15 W7 O23 112.0(13) . . ?
O37 W7 O23 147.6(12) . . ?
O34 W7 O23 79.8(11) . . ?
O23A W7 O23 28.9(11) . . ?
O20 W7 O23 86.1(14) . . ?
O15 W7 O20A 89.0(13) . . ?
O37 W7 O20A 87.2(12) . . ?
O34 W7 O20A 172.9(11) . . ?
O23A W7 O20A 88.3(14) . . ?
O20 W7 O20A 23.8(11) . . ?
O23 W7 O20A 100.1(14) . . ?
O15 W7 O5 160.9(11) . . ?
O37 W7 O5 92.8(9) . . ?
O34 W7 O5 97.1(9) . . ?
O23A W7 O5 81.0(11) . . ?
O20 W7 O5 53.2(13) . . ?
O23 W7 O5 59.0(12) . . ?
O20A W7 O5 77.0(12) . . ?
O21 W8 O20 110.9(16) . . ?
O21 W8 O25 90.3(15) . . ?
O20 W8 O25 100.6(17) . . ?
O21 W8 O10A 88.0(14) . . ?
O20 W8 O10A 83.1(15) . . ?
O25 W8 O10A 176.4(16) . . ?
O21 W8 O33 94.5(11) . . ?
O20 W8 O33 154.5(14) . . ?
O25 W8 O33 78.2(13) . . ?
O10A W8 O33 98.7(12) . . ?
O21 W8 O10 109.5(14) . . ?
O20 W8 O10 91.2(15) . . ?
O25 W8 O10 151.6(15) . . ?
O10A W8 O10 27.5(12) . . ?
O33 W8 O10 80.1(12) . . ?
O21 W8 O25A 107.4(13) . . ?
O20 W8 O25A 78.6(15) . . ?
O25 W8 O25A 24.1(12) . . ?
O10A W8 O25A 159.3(13) . . ?
O33 W8 O25A 93.9(10) . . ?
O10 W8 O25A 142.9(13) . . ?
O21 W8 O20A 93.2(13) . . ?
O20 W8 O20A 18.1(14) . . ?
O25 W8 O20A 97.7(15) . . ?
O10A W8 O20A 85.6(14) . . ?
O33 W8 O20A 171.3(11) . . ?
O10 W8 O20A 101.1(13) . . ?
O25A W8 O20A 80.0(12) . . ?
O21 W8 O5 160.5(12) . . ?
O20 W8 O5 54.7(14) . . ?
O25 W8 O5 104.6(14) . . ?
O10A W8 O5 77.7(12) . . ?
O33 W8 O5 100.6(9) . . ?
O10 W8 O5 61.8(12) . . ?
O25A W8 O5 83.9(11) . . ?
O20A W8 O5 72.8(11) . . ?
O21 W8 O8 153.1(12) . . ?
O20 W8 O8 91.7(15) . . ?
O25 W8 O8 70.8(13) . . ?
O10A W8 O8 109.7(13) . . ?
O33 W8 O8 63.7(10) . . ?
O10 W8 O8 83.3(12) . . ?
O25A W8 O8 61.8(11) . . ?
O20A W8 O8 107.8(12) . . ?
O5 W8 O8 46.3(10) . . ?
O18 W9 O17 100.4(11) . . ?
O18 W9 O41 99.9(9) . . ?
O17 W9 O41 159.5(10) . . ?
O18 W9 O38 103.4(11) . . ?
O17 W9 O38 86.1(10) . . ?
O41 W9 O38 86.9(8) . . ?
O18 W9 O28 99.2(13) . . ?
O17 W9 O28 88.1(12) . . ?
O41 W9 O28 91.1(10) . . ?
O38 W9 O28 157.4(11) . . ?
O18 W9 O7 157.7(11) . . ?
O17 W9 O7 63.3(11) . . ?
O41 W9 O7 97.7(8) . . ?
O38 W9 O7 91.1(9) . . ?
O28 W9 O7 66.8(11) . . ?
O18 W9 O6 162.0(11) . . ?
O17 W9 O6 94.8(11) . . ?
O41 W9 O6 64.8(9) . . ?
O38 W9 O6 67.9(9) . . ?
O28 W9 O6 90.9(12) . . ?
O7 W9 O6 40.2(9) . . ?
O32 W10 O39 102.3(11) . . ?
O32 W10 O37 101.6(10) . . ?
O39 W10 O37 89.0(9) . . ?
O32 W10 O11A 85.2(13) . . ?
O39 W10 O11A 172.1(12) . . ?
O37 W10 O11A 92.0(11) . . ?
O32 W10 O24 97.7(12) . . ?
O39 W10 O24 91.8(10) . . ?
O37 W10 O24 160.0(10) . . ?
O11A W10 O24 84.6(11) . . ?
O32 W10 O11 109.8(13) . . ?
O39 W10 O11 147.4(12) . . ?
O37 W10 O11 79.3(11) . . ?
O11A W10 O11 25.9(11) . . ?
O24 W10 O11 89.5(12) . . ?
O32 W10 O1 156.1(11) . . ?
O39 W10 O1 96.8(9) . . ?
O37 W10 O1 92.9(9) . . ?
O11A W10 O1 75.3(12) . . ?
O24 W10 O1 67.2(10) . . ?
O11 W10 O1 54.1(11) . . ?
O32 W10 O4 162.9(12) . . ?
O39 W10 O4 65.4(10) . . ?
O37 W10 O4 67.8(9) . . ?
O11A W10 O4 107.8(12) . . ?
O24 W10 O4 94.5(11) . . ?
O11 W10 O4 82.1(13) . . ?
O1 W10 O4 40.9(10) . . ?
O11 W11 O43 109.2(13) . . ?
O11 W11 O25A 72.0(15) . . ?
O43 W11 O25A 105.4(11) . . ?
O11 W11 O16 101.0(15) . . ?
O43 W11 O16 103.7(12) . . ?
O25A W11 O16 150.7(15) . . ?
O11 W11 O14 152.2(14) . . ?
O43 W11 O14 98.1(9) . . ?
O25A W11 O14 96.4(12) . . ?
O16 W11 O14 76.5(14) . . ?
O11 W11 O25 94.5(16) . . ?
O43 W11 O25 94.8(12) . . ?
O25A W11 O25 22.9(12) . . ?
O16 W11 O25 150.1(16) . . ?
O14 W11 O25 77.9(13) . . ?
O11 W11 O16A 91.5(15) . . ?
O43 W11 O16A 88.9(11) . . ?
O25A W11 O16A 160.8(13) . . ?
O16 W11 O16A 21.6(12) . . ?
O14 W11 O16A 94.0(12) . . ?
O25 W11 O16A 171.5(14) . . ?
O11 W11 O11A 22.2(13) . . ?
O43 W11 O11A 89.9(10) . . ?
O25A W11 O11A 87.1(13) . . ?
O16 W11 O11A 95.9(14) . . ?
O14 W11 O11A 170.1(11) . . ?
O25 W11 O11A 107.5(14) . . ?
O16A W11 O11A 80.2(12) . . ?
O11 W11 O1 56.5(13) . . ?
O43 W11 O1 156.8(9) . . ?
O25A W11 O1 88.1(12) . . ?
O16 W11 O1 65.5(12) . . ?
O14 W11 O1 99.0(10) . . ?
O25 W11 O1 104.0(12) . . ?
O16A W11 O1 74.4(11) . . ?
O11A W11 O1 71.8(11) . . ?
O11 W11 O8 89.0(14) . . ?
O43 W11 O8 157.2(9) . . ?
O25A W11 O8 66.4(12) . . ?
O16 W11 O8 85.4(14) . . ?
O14 W11 O8 63.3(10) . . ?
O25 W11 O8 69.5(12) . . ?
O16A W11 O8 104.6(12) . . ?
O11A W11 O8 110.2(11) . . ?
O1 W11 O8 45.8(10) . . ?
O26 W12 O27 106.2(12) . . ?
O26 W12 O23 111.2(13) . . ?
O27 W12 O23 72.8(14) . . ?
O26 W12 O10 108.1(13) . . ?
O27 W12 O10 145.2(14) . . ?
O23 W12 O10 99.6(15) . . ?
O26 W12 O28 98.0(12) . . ?
O27 W12 O28 96.1(13) . . ?
O23 W12 O28 150.6(15) . . ?
O10 W12 O28 73.7(15) . . ?
O26 W12 O10A 91.8(11) . . ?
O27 W12 O10A 158.1(13) . . ?
O23 W12 O10A 89.2(14) . . ?
O10 W12 O10A 24.4(12) . . ?
O28 W12 O10A 93.6(13) . . ?
O26 W12 O27A 94.3(13) . . ?
O27 W12 O27A 19.8(13) . . ?
O23 W12 O27A 91.7(16) . . ?
O10 W12 O27A 149.0(16) . . ?
O28 W12 O27A 82.3(15) . . ?
O10A W12 O27A 173.1(14) . . ?
O26 W12 O23A 91.7(10) . . ?
O27 W12 O23A 90.2(12) . . ?
O23 W12 O23A 23.4(12) . . ?
O10 W12 O23A 94.3(14) . . ?
O28 W12 O23A 166.4(12) . . ?
O10A W12 O23A 76.6(12) . . ?
O27A W12 O23A 106.6(14) . . ?
O26 W12 O5 155.6(9) . . ?
O27 W12 O5 90.5(12) . . ?
O23 W12 O5 56.3(12) . . ?
O10 W12 O5 59.2(12) . . ?
O28 W12 O5 97.7(12) . . ?
O10A W12 O5 68.7(11) . . ?
O27A W12 O5 106.3(13) . . ?
O23A W12 O5 70.2(9) . . ?
B1 O1 O4 50.3(17) . . ?
B1 O1 W11 122.3(17) . . ?
O4 O1 W11 137.5(18) . . ?
B1 O1 W10 124.5(17) . . ?
O4 O1 W10 74.2(15) . . ?
W11 O1 W10 96.6(9) . . ?
B1 O1 W2 119.1(17) . . ?
O4 O1 W2 128.5(17) . . ?
W11 O1 W2 92.9(9) . . ?
W10 O1 W2 93.7(9) . . ?
B1 O2 O4 51.9(17) . . ?
B1 O2 O7 56.5(16) . . ?
O4 O2 O7 95(2) . . ?
B1 O2 W4 125.2(18) . . ?
O4 O2 W4 73.3(16) . . ?
O7 O2 W4 139.2(17) . . ?
B1 O2 W6 124.2(18) . . ?
O4 O2 W6 137.3(19) . . ?
O7 O2 W6 67.8(12) . . ?
W4 O2 W6 94.4(9) . . ?
B1 O2 W5 119.7(18) . . ?
O4 O2 W5 129.4(18) . . ?
O7 O2 W5 122.1(16) . . ?
W4 O2 W5 93.4(9) . . ?
W6 O2 W5 91.2(9) . . ?
B1 O3 O6 51.9(17) . . ?
B1 O3 W1 128(2) . . ?
O6 O3 W1 75.8(15) . . ?
B1 O3 W2 119.9(19) . . ?
O6 O3 W2 131.7(18) . . ?
W1 O3 W2 95.7(11) . . ?
B1 O3 W5 117.8(18) . . ?
O6 O3 W5 134.8(19) . . ?
W1 O3 W5 95.1(11) . . ?
W2 O3 W5 92.9(11) . . ?
B1 O4 O2 62(2) . . ?
B1 O4 O1 59.4(19) . . ?
O2 O4 O1 102(2) . . ?
B1 O4 O5 60.9(19) . . ?
O2 O4 O5 100(2) . . ?
O1 O4 O5 92(2) . . ?
B1 O4 W4 130(2) . . ?
O2 O4 W4 67.6(15) . . ?
O1 O4 W4 135.8(19) . . ?
O5 O4 W4 131.3(19) . . ?
B1 O4 W10 124(2) . . ?
O2 O4 W10 134(2) . . ?
O1 O4 W10 64.9(14) . . ?
O5 O4 W10 123.0(19) . . ?
W4 O4 W10 91.0(11) . . ?
B1 O5 O4 48.8(17) . . ?
B1 O5 W7 125.8(18) . . ?
O4 O5 W7 77.1(15) . . ?
B1 O5 W8 123.1(17) . . ?
O4 O5 W8 141.5(19) . . ?
W7 O5 W8 98.1(11) . . ?
B1 O5 W12 115.8(17) . . ?
O4 O5 W12 125.6(18) . . ?
W7 O5 W12 93.4(9) . . ?
W8 O5 W12 92.6(10) . . ?
B1 O6 O8 62(2) . . ?
B1 O6 O7 60.5(18) . . ?
O8 O6 O7 104(2) . . ?
B1 O6 O3 58.3(18) . . ?
O8 O6 O3 97(2) . . ?
O7 O6 O3 91(2) . . ?
B1 O6 W3 132(2) . . ?
O8 O6 W3 69.7(16) . . ?
O7 O6 W3 138.4(19) . . ?
O3 O6 W3 129.9(18) . . ?
B1 O6 W9 124(2) . . ?
O8 O6 W9 135(2) . . ?
O7 O6 W9 63.5(13) . . ?
O3 O6 W9 125.0(18) . . ?
W3 O6 W9 91.2(10) . . ?
B1 O6 W1 119(2) . . ?
O8 O6 W1 130(2) . . ?
O7 O6 W1 119.1(18) . . ?
O3 O6 W1 61.3(14) . . ?
W3 O6 W1 90.4(10) . . ?
W9 O6 W1 88.2(10) . . ?
B1 O7 O6 54.0(16) . . ?
B1 O7 O2 54.7(15) . . ?
O6 O7 O2 95.8(19) . . ?
B1 O7 W9 130.3(18) . . ?
O6 O7 W9 76.3(14) . . ?
O2 O7 W9 143.0(16) . . ?
B1 O7 W6 123.6(17) . . ?
O6 O7 W6 143.8(18) . . ?
O2 O7 W6 68.9(12) . . ?
W9 O7 W6 96.0(10) . . ?
O6 O8 B1 58.5(19) . . ?
O6 O8 W3 73.3(17) . . ?
B1 O8 W3 132(2) . . ?
O6 O8 W11 138(2) . . ?
B1 O8 W11 118(2) . . ?
W3 O8 W11 95.7(11) . . ?
O6 O8 W8 130(2) . . ?
B1 O8 W8 116.8(19) . . ?
W3 O8 W8 94.4(11) . . ?
W11 O8 W8 90.5(10) . . ?
O4 B1 O6 179(3) . . ?
O4 B1 O8 120(3) . . ?
O6 B1 O8 59.3(19) . . ?
O4 B1 O1 70(2) . . ?
O6 B1 O1 111(2) . . ?
O8 B1 O1 73.5(19) . . ?
O4 B1 O2 66(2) . . ?
O6 B1 O2 115(2) . . ?
O8 B1 O2 174(3) . . ?
O1 B1 O2 111(2) . . ?
O4 B1 O7 114(2) . . ?
O6 B1 O7 65.5(19) . . ?
O8 B1 O7 106(2) . . ?
O1 B1 O7 175(3) . . ?
O2 B1 O7 68.8(17) . . ?
O4 B1 O3 111(2) . . ?
O6 B1 O3 70(2) . . ?
O8 B1 O3 103(2) . . ?
O1 B1 O3 74.9(19) . . ?
O2 B1 O3 75.6(19) . . ?
O7 B1 O3 101(2) . . ?
O4 B1 O5 70(2) . . ?
O6 B1 O5 108(2) . . ?
O8 B1 O5 73.8(19) . . ?
O1 B1 O5 103(2) . . ?
O2 B1 O5 108(2) . . ?
O7 B1 O5 81.2(19) . . ?
O3 B1 O5 176(2) . . ?
W5 O9 W2 148(2) . . ?
W2 O9A W5 119.8(17) . . ?
W12 O10 W8 138.5(19) . . ?
W8 O10A W12 119.2(16) . . ?
W11 O11 W10 146.2(19) . . ?
W10 O11A W11 115.9(16) . . ?
W3 O14 W11 134.9(14) . . ?
W11 O16 W2 134.7(19) . . ?
W2 O16A W11 118.6(17) . . ?
W9 O17 W6 138.4(16) . . ?
W8 O20 W7 153(2) . . ?
W7 O20A W8 111.6(16) . . ?
W5 O22 W1 143.7(16) . . ?
W5 O22A W1 116.8(16) . . ?
W12 O23 W7 144.9(18) . . ?
W7 O23A W12 114.3(14) . . ?
W2 O24 W10 134.0(15) . . ?
W8 O25 W11 125(2) . . ?
W11 O25A W8 136.9(17) . . ?
W12 O27 W6 140.3(16) . . ?
W6 O27A W12 122(2) . . ?
W12 O28 W9 136.4(17) . . ?
W2 O29 W1 150.5(19) . . ?
W1 O29A W2 115.3(18) . . ?
W4 O31 W6 136.7(13) . . ?
W8 O33 W3 134.6(12) . . ?
W7 O34 W4 136.4(10) . . ?
W5 O35 Cu3 149.4(9) . . ?
W4 O36 W5 122.9(18) . . ?
W5 O36A W4 138(2) . . ?
W7 O37 W10 136.4(11) . . ?
W1 O38 W9 135.1(11) . . ?
W10 O39 W4 137.4(12) . . ?
W1 O40 Cu1 149.8(10) . . ?
W3 O41 W9 135.7(10) . . ?
W6 O42 W5 134.5(12) . . ?
W11 O43 Cu2 152.9(10) . . ?
W3 O44 W1 129.9(10) . . ?
N1 Cu1 N16 92.0(7) . . ?
N1 Cu1 N23 175.3(7) . . ?
N16 Cu1 N23 92.3(7) . . ?
N1 Cu1 N13 88.9(7) . 6_566 ?
N16 Cu1 N13 178.7(7) . 6_566 ?
N23 Cu1 N13 86.7(7) . 6_566 ?
N1 Cu1 O40 93.8(7) . . ?
N16 Cu1 O40 86.5(7) . . ?
N23 Cu1 O40 88.4(6) . . ?
N13 Cu1 O40 94.4(7) 6_566 . ?
N29 Cu2 N29 90.3(11) 2_655 . ?
N29 Cu2 N26 167.7(14) 2_655 6_565 ?
N29 Cu2 N26 92.0(14) . 6_565 ?
N29 Cu2 N26 92.0(14) 2_655 5_666 ?
N29 Cu2 N26 167.7(14) . 5_666 ?
N26 Cu2 N26 88(3) 6_565 5_666 ?
N29 Cu2 N26A 170.3(10) 2_655 6_565 ?
N29 Cu2 N26A 93.1(10) . 6_565 ?
N26 Cu2 N26A 3(2) 6_565 6_565 ?
N26 Cu2 N26A 86.6(11) 5_666 6_565 ?
N29 Cu2 N26A 93.1(10) 2_655 5_666 ?
N29 Cu2 N26A 170.3(10) . 5_666 ?
N26 Cu2 N26A 86.6(11) 6_565 5_666 ?
N26 Cu2 N26A 3(2) 5_666 5_666 ?
N26A Cu2 N26A 85.1(18) 6_565 5_666 ?
N29 Cu2 O43 93.8(6) 2_655 2_655 ?
N29 Cu2 O43 84.7(6) . 2_655 ?
N26 Cu2 O43 98.4(15) 6_565 2_655 ?
N26 Cu2 O43 83.2(15) 5_666 2_655 ?
N26A Cu2 O43 95.5(10) 6_565 2_655 ?
N26A Cu2 O43 86.1(9) 5_666 2_655 ?
N29 Cu2 O43 84.7(6) 2_655 . ?
N29 Cu2 O43 93.8(6) . . ?
N26 Cu2 O43 83.2(15) 6_565 . ?
N26 Cu2 O43 98.4(15) 5_666 . ?
N26A Cu2 O43 86.1(9) 6_565 . ?
N26A Cu2 O43 95.5(10) 5_666 . ?
O43 Cu2 O43 177.9(9) 2_655 . ?
N7 Cu3 N19 177.8(8) . 1_565 ?
N7 Cu3 N4 86.7(7) . . ?
N19 Cu3 N4 92.9(8) 1_565 . ?
N7 Cu3 N10 88.5(7) . . ?
N19 Cu3 N10 92.3(8) 1_565 . ?
N4 Cu3 N10 169.4(7) . . ?
N7 Cu3 O35 92.1(6) . . ?
N19 Cu3 O35 85.7(7) 1_565 . ?
N4 Cu3 O35 91.3(6) . . ?
N10 Cu3 O35 98.4(6) . . ?
C2 N1 C1 108.0 . . ?
C2 N1 Cu1 125.2(11) . . ?
C1 N1 Cu1 124.6(11) . . ?
N1 C1 N2 108.0 . . ?
N1 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
C1 N2 N3 108.0 . . ?
C1 N2 C3 123.9(17) . . ?
N3 N2 C3 127.5(17) . . ?
N2 N3 C2 108.0 . . ?
N1 C2 N3 108.0 . . ?
N1 C2 H2 126.0 . . ?
N3 C2 H2 126.0 . . ?
N2 C3 C4 111.0(15) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 122.1(14) . . ?
C9 C4 C3 117.9(14) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C10 121.9(15) . . ?
C6 C7 C10 118.1(15) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N5 C10 C7 108.9(13) . . ?
N5 C10 H10A 109.9 . . ?
C7 C10 H10A 109.9 . . ?
N5 C10 H10B 109.9 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 N4 C12 108.0 . . ?
C11 N4 Cu3 118.6(10) . . ?
C12 N4 Cu3 132.3(10) . . ?
N4 C11 N5 108.0 . . ?
N4 C11 H11 126.0 . . ?
N5 C11 H11 126.0 . . ?
N6 N5 C11 108.0 . . ?
N6 N5 C10 122.0(13) . . ?
C11 N5 C10 129.9(13) . . ?
C12 N6 N5 108.0 . . ?
N4 C12 N6 108.0 . . ?
N4 C12 H12 126.0 . . ?
N6 C12 H12 126.0 . . ?
C13 N7 C14 108.0 . . ?
C13 N7 Cu3 127.3(9) . . ?
C14 N7 Cu3 124.5(9) . . ?
N7 C13 N8 108.0 . . ?
N7 C13 H13 126.0 . . ?
N8 C13 H13 126.0 . . ?
C13 N8 N9 108.0 . . ?
C13 N8 C15 130.6(15) . . ?
N9 N8 C15 120.8(15) . . ?
C14 N9 N8 108.0 . . ?
N9 C14 N7 108.0 . . ?
N9 C14 H14 126.0 . . ?
N7 C14 H14 126.0 . . ?
N8 C15 C16 109.4(16) . . ?
N8 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N8 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C18 118(2) . . ?
C17 C16 C15 123(2) . . ?
C18 C16 C15 120(2) . . ?
C16 C17 C18 123(3) . 7_666 ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 7_666 . ?
C16 C18 C17 120(3) . 7_666 ?
C16 C18 H18 120.2 . . ?
C17 C18 H18 120.2 7_666 . ?
C19 N10 C20 108.0 . . ?
C19 N10 Cu3 128.3(10) . . ?
C20 N10 Cu3 123.7(10) . . ?
N10 C19 N11 108.0 . . ?
N10 C19 H19 126.0 . . ?
N11 C19 H19 126.0 . . ?
N12 N11 C19 108.0 . . ?
N12 N11 C21 121.4(16) . . ?
C19 N11 C21 130.6(16) . . ?
C20 N12 N11 108.0 . . ?
N12 C20 N10 108.0 . . ?
N12 C20 H20 126.0 . . ?
N10 C20 H20 126.0 . . ?
N11 C21 C22 112.2(17) . . ?
N11 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N11 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C27 119.4(19) . . ?
C23 C22 C21 116.4(17) . . ?
C27 C22 C21 123.8(18) . . ?
C22 C23 C24 118(2) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 124(2) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C24 C25 C26 116.4(18) . . ?
C24 C25 C28 125.0(18) . . ?
C26 C25 C28 118.6(16) . . ?
C27 C26 C25 120.8(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C22 C27 C26 120.9(19) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N14 C28 C25 113.4(16) . . ?
N14 C28 H28A 108.9 . . ?
C25 C28 H28A 108.9 . . ?
N14 C28 H28B 108.9 . . ?
C25 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 N13 C30 108.0 . . ?
C29 N13 Cu1 125.6(10) . 6_565 ?
C30 N13 Cu1 126.3(10) . 6_565 ?
N14 C29 N13 108.0 . . ?
N14 C29 H29 126.0 . . ?
N13 C29 H29 126.0 . . ?
C29 N14 N15 108.0 . . ?
C29 N14 C28 131.5(16) . . ?
N15 N14 C28 120.5(16) . . ?
C30 N15 N14 108.0 . . ?
N15 C30 N13 108.0 . . ?
N15 C30 H30 126.0 . . ?
N13 C30 H30 126.0 . . ?
C32 N16 C31 108.0 . . ?
C32 N16 Cu1 128.4(10) . . ?
C31 N16 Cu1 123.1(10) . . ?
N17 C31 N16 108.0 . . ?
N17 C31 H31 126.0 . . ?
N16 C31 H31 126.0 . . ?
N18 N17 C31 108.0 . . ?
N18 N17 C33 125.9(18) . . ?
C31 N17 C33 125.5(18) . . ?
N17 N18 C32 108.0 . . ?
N16 C32 N18 108.0 . . ?
N16 C32 H32 126.0 . . ?
N18 C32 H32 126.0 . . ?
N17 C33 C34 114.6(17) . . ?
N17 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
N17 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 123.2(18) . . ?
C39 C34 C33 116.7(18) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 132.4(19) . . ?
C38 C37 C40 107(2) . . ?
C36 C37 C40A 108.5(15) . . ?
C38 C37 C40A 130.6(15) . . ?
C40 C37 C40A 29(3) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
N21 C40 C37 107.1(19) . . ?
N21 C40 H40 126.5 . . ?
C37 C40 H40 126.5 . . ?
N21 C40A C37 107.0(19) . . ?
N21 C40A H40A 126.5 . . ?
C37 C40A H40A 126.5 . . ?
C41 N19 C42 108.0 . . ?
C41 N19 Cu3 129.3(13) . 1_545 ?
C42 N19 Cu3 122.6(13) . 1_545 ?
N19 C41 N20 108.0 . . ?
N19 C41 H41 126.0 . . ?
N20 C41 H41 126.0 . . ?
N21 N20 C41 108.0 . . ?
C42 N21 N20 108.0 . . ?
C42 N21 C40A 137.6(18) . . ?
N20 N21 C40A 108(2) . . ?
C42 N21 C40 122(3) . . ?
N20 N21 C40 130(3) . . ?
C40A N21 C40 29(3) . . ?
N21 C42 N19 108.0 . . ?
N21 C42 H42 126.0 . . ?
N19 C42 H42 126.0 . . ?
C50 N23 C49 108.0 . . ?
C50 N23 Cu1 123.9(9) . . ?
C49 N23 Cu1 127.6(9) . . ?
N24 C49 N23 108.0 . . ?
N24 C49 H49 126.0 . . ?
N23 C49 H49 126.0 . . ?
N25 N24 C49 108.0 . . ?
N25 N24 C51 120.6(17) . . ?
C49 N24 C51 131.3(17) . . ?
N24 N25 C50 108.0 . . ?
N23 C50 N25 108.0 . . ?
N23 C50 H50 126.0 . . ?
N25 C50 H50 126.0 . . ?
C52A C51 N24 120(2) . . ?
C52A C51 C52 10(3) . . ?
N24 C51 C52 113(2) . . ?
C52A C51 H51A 111.1 . . ?
N24 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C52A C51 H51B 99.6 . . ?
N24 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C51 116(3) . . ?
C57 C52 C51 123(3) . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 C58 120(3) . . ?
C56 C55 C58 120(3) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 120.0 . . ?
C52 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A C51 121(3) . . ?
C57A C52A C51 119(3) . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A C58 116(3) . . ?
C56A C55A C58 123(3) . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
N27A C58 N27 6(3) . . ?
N27A C58 C55 121(3) . . ?
N27 C58 C55 117(3) . . ?
N27A C58 C55A 109(3) . . ?
N27 C58 C55A 104(3) . . ?
C55 C58 C55A 14(2) . . ?
N27A C58 H58A 109.9 . . ?
N27 C58 H58A 108.1 . . ?
C55 C58 H58A 108.1 . . ?
C55A C58 H58A 108.7 . . ?
N27A C58 H58B 101.7 . . ?
N27 C58 H58B 108.1 . . ?
C55 C58 H58B 108.1 . . ?
C55A C58 H58B 120.1 . . ?
H58A C58 H58B 107.3 . . ?
C60 N26 C59 110.4 . . ?
C60 N26 Cu2 128(3) . 5_666 ?
C59 N26 Cu2 122(3) . 5_666 ?
N26 C59 N27 106.1 . . ?
N26 C59 H59 126.9 . . ?
N27 C59 H59 126.9 . . ?
N28 N27 C59 108.0 . . ?
N28 N27 C58 122(3) . . ?
C59 N27 C58 125(3) . . ?
N27 N28 C60 108.0 . . ?
N26 C60 N28 107.1 . . ?
N26 C60 H60 126.4 . . ?
N28 C60 H60 126.4 . . ?
C59A N26A C60A 108.0 . . ?
C59A N26A Cu2 119.3(18) . 5_666 ?
C60A N26A Cu2 131.8(18) . 5_666 ?
N26A C59A N27A 108.0 . . ?
N26A C59A H59A 126.0 . . ?
N27A C59A H59A 126.0 . . ?
C59A N27A N28A 108.0 . . ?
C59A N27A C58 131(3) . . ?
N28A N27A C58 120(2) . . ?
C60A N28A N27A 108.0 . . ?
N28A C60A N26A 108.0 . . ?
N28A C60A H60A 126.0 . . ?
N26A C60A H60A 126.0 . . ?
C43 N29 C44 103.2(17) . . ?
C43 N29 Cu2 130.8(13) . . ?
C44 N29 Cu2 124.4(13) . . ?
N29 C43 N30 109.0(17) . . ?
N29 C43 H43 125.5 . . ?
N30 C43 H43 125.5 . . ?
N31 N30 C43 111.0(16) . . ?
N31 N30 C45 119.3(19) . . ?
C43 N30 C45 128.4(18) . . ?
N30 N31 C44 101.9(17) . . ?
N31 C44 N29 114.8(19) . . ?
N31 C44 H44 122.6 . . ?
N29 C44 H44 122.6 . . ?
N30 C45 C46 107.1(18) . . ?
N30 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
N30 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C48 C46 C47 115(2) . . ?
C48 C46 C45 124(2) . . ?
C47 C46 C45 121(2) . . ?
C48 C47 C46 121(2) 5_656 . ?
C48 C47 H47 119.5 5_656 . ?
C46 C47 H47 119.5 . . ?
C47 C48 C46 124(2) 5_656 . ?
C47 C48 H48 118.0 5_656 . ?
C46 C48 H48 118.0 . . ?
H1WA O1W H1WB 110.8(19) . . ?
H2WA O2W H2WB 113.2(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O21 0.93 2.67 3.14(3) 112.0 6_556
C2 H2 N12 0.93 2.67 3.16(9) 113.5 1_545
C10 H10B O23A 0.97 2.38 3.26(4) 151.3 7_656
C11 H11 O35 0.93 2.49 3.06(2) 120.2 .
C12 H12 O34 0.93 2.54 3.46(2) 171.0 6_566
C13 H13 O36 0.93 2.07 2.99(4) 169.7 .
C19 H19 O9 0.93 2.26 3.17(4) 164.4 .
C19 H19 O9A 0.93 2.13 2.93(3) 144.1 .
C19 H19 O36A 0.93 2.53 3.31(4) 142.4 .
C20 H20 O15 0.93 2.32 2.98(3) 127.7 6_566
C20 H20 O20A 0.93 2.60 3.27(4) 129.0 6_566
C21 H21B O24 0.97 2.60 3.53(4) 160.6 .
C28 H28A O28 0.97 2.66 3.51(4) 146.6 1_565
C29 H29 O10 0.93 2.15 3.07(4) 170.1 1_565
C29 H29 O10A 0.93 2.08 2.91(3) 147.5 1_565
C30 H30 O22A 0.93 2.07 2.90(4) 148.4 6_565
C33 H33A O1W 0.97 2.60 3.50(4) 154.3 5_656
C42 H42 O9A 0.93 2.62 3.11(4) 113.4 1_545
C49 H49 O33 0.93 2.31 3.20(3) 160.2 6_556
C50 H50 O40 0.93 2.43 2.96(2) 116.3 .
C58 H58B O24 0.97 2.64 3.59(4) 167.0 6_566
C59A H59A O11A 0.93 2.27 3.19(4) 169.3 6_566
C59A H59A O43 0.93 2.29 2.83(3) 116.7 6_566
C43 H43 O16 0.93 2.32 3.18(4) 153.8 .
C43 H43 O16A 0.93 2.45 3.30(4) 151.3 .
C45 H45A O44 0.97 2.41 3.14(3) 131.3 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.954
_refine_diff_density_min         -7.199
_refine_diff_density_rms         0.356
