# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 N12 Ni O41 V W12'
_chemical_formula_weight         3690.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
V V 0.3005 0.5294 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   22.000(4)
_cell_length_b                   15.000(3)
_cell_length_c                   24.000(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7920(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6890
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6596
_exptl_absorpt_coefficient_mu    17.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.02
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            51241
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6890
_reflns_number_gt                5531
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+514.5580P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6890
_refine_ls_number_parameters     497
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.088
_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 0.88891(4) 0.60022(5) 0.25829(3) 0.0188(2) Uani 1 1 d . . .
W2 W 0.98028(4) 0.60077(5) 0.14752(3) 0.0157(2) Uani 1 1 d . . .
W3 W 0.87410(4) 0.75727(5) 0.16044(3) 0.0179(2) Uani 1 1 d . . .
W4 W 1.09738(4) 0.77473(5) 0.13452(3) 0.0178(2) Uani 1 1 d . . .
W5 W 0.99182(4) 0.93075(6) 0.14754(3) 0.0213(2) Uani 1 1 d . . .
W6 W 1.11132(4) 0.93056(5) 0.23197(4) 0.0206(2) Uani 1 1 d . . .
V1 V 1.0000 0.7643(4) 0.2500 0.0400(15) Uani 1 2 d S . .
Ni1 Ni 1.0000 0.5000 0.0000 0.0161(7) Uani 1 2 d S . .
O1 O 0.9703(7) 1.0063(10) 0.0989(6) 0.027(3) Uani 1 1 d . . .
O2 O 0.8152(7) 0.7780(10) 0.1177(6) 0.027(3) Uani 1 1 d . . .
O3 O 1.1675(7) 1.0057(10) 0.2394(6) 0.028(3) Uani 1 1 d . . .
O4 O 1.1437(6) 0.7534(9) 0.0793(5) 0.016(3) Uani 1 1 d U . .
O5 O 0.9426(6) 0.9612(9) 0.2106(6) 0.021(3) Uani 1 1 d . . .
O6 O 1.0590(6) 0.9912(9) 0.1802(6) 0.021(3) Uani 1 1 d . . .
O7 O 0.9531(5) 0.7020(8) 0.2160(5) 0.008(2) Uani 1 1 d U . .
O8 O 1.0370(5) 0.8267(8) 0.2070(5) 0.009(2) Uani 1 1 d U . .
O9 O 0.9871(5) 0.5304(9) 0.0916(5) 0.013(3) Uani 1 1 d U . .
O10 O 0.9570(5) 0.5669(8) 0.3028(5) 0.013(3) Uani 1 1 d U . .
O11 O 0.8361(6) 0.5227(9) 0.2774(6) 0.019(3) Uani 1 1 d U . .
O12 O 1.0476(6) 0.8635(8) 0.1024(5) 0.014(3) Uani 1 1 d . . .
O13 O 0.9245(5) 0.5404(8) 0.1953(5) 0.012(3) Uani 1 1 d . . .
O14 O 0.8390(5) 0.6679(8) 0.2067(5) 0.008(2) Uani 1 1 d U . .
O15 O 0.9136(5) 0.6669(8) 0.1186(5) 0.012(3) Uani 1 1 d U . .
O16 O 0.8736(5) 0.6910(8) 0.3117(5) 0.013(3) Uani 1 1 d U . .
O17 O 1.0325(5) 0.6928(8) 0.1235(5) 0.011(3) Uani 1 1 d U . .
O18 O 0.9324(6) 0.8393(9) 0.1342(5) 0.015(3) Uani 1 1 d U . .
O19 O 1.1436(5) 0.8644(8) 0.1703(5) 0.011(3) Uani 1 1 d U . .
O20 O 0.8588(6) 0.8394(9) 0.2196(5) 0.016(3) Uani 1 1 d . . .
N1 N 0.9073(7) 0.5033(11) -0.0138(7) 0.017(4) Uani 1 1 d . . .
N2 N 0.8204(7) 0.4795(11) -0.0602(7) 0.022(4) Uani 1 1 d U . .
N4 N 0.5171(7) 0.2754(11) -0.0258(7) 0.017(4) Uani 1 1 d U . .
N3 N 0.4968(7) 0.1343(10) -0.0226(6) 0.013(3) Uani 1 1 d . . .
C1 C 0.8797(9) 0.4549(15) -0.0522(9) 0.025(5) Uani 1 1 d . . .
H1A H 0.8986 0.4090 -0.0718 0.030 Uiso 1 1 calc R . .
C2 C 0.7810(9) 0.4432(15) -0.1000(9) 0.027(5) Uani 1 1 d U . .
H2A H 0.7990 0.3892 -0.1150 0.032 Uiso 1 1 calc R . .
H2B H 0.7764 0.4852 -0.1304 0.032 Uiso 1 1 calc R . .
C3 C 0.8654(10) 0.5627(16) 0.0046(12) 0.039(6) Uani 1 1 d . . .
H3A H 0.8716 0.6043 0.0328 0.047 Uiso 1 1 calc R . .
C4 C 0.8128(10) 0.5518(16) -0.0245(10) 0.031(5) Uani 1 1 d U . .
H4A H 0.7779 0.5865 -0.0212 0.037 Uiso 1 1 calc R . .
C5 C 0.6045(8) 0.3794(13) -0.0324(8) 0.014(4) Uani 1 1 d U . .
C6 C 0.5203(10) 0.1989(15) 0.0061(8) 0.023(5) Uani 1 1 d . . .
H6A H 0.5364 0.1945 0.0418 0.028 Uiso 1 1 calc R . .
C7 C 0.4894(10) 0.2528(15) -0.0737(9) 0.026(5) Uani 1 1 d U . .
H7A H 0.4796 0.2906 -0.1030 0.031 Uiso 1 1 calc R . .
C8 C 0.5431(10) 0.3598(15) -0.0057(9) 0.027(5) Uani 1 1 d U . .
H8A H 0.5479 0.3569 0.0344 0.033 Uiso 1 1 calc R . .
H8B H 0.5152 0.4081 -0.0140 0.033 Uiso 1 1 calc R . .
C9 C 0.6165(10) 0.4629(15) -0.0525(10) 0.031(5) Uani 1 1 d . . .
H9A H 0.5864 0.5064 -0.0514 0.037 Uiso 1 1 calc R . .
C10 C 0.7187(9) 0.4213(16) -0.0763(9) 0.026(5) Uani 1 1 d . . .
C11 C 0.6740(9) 0.4836(15) -0.0748(9) 0.025(5) Uani 1 1 d U . .
H11A H 0.6814 0.5405 -0.0886 0.030 Uiso 1 1 calc R . .
C12 C 0.7066(10) 0.3375(14) -0.0564(9) 0.027(5) Uani 1 1 d . . .
H12A H 0.7365 0.2937 -0.0576 0.033 Uiso 1 1 calc R . .
C13 C 0.6501(9) 0.3177(14) -0.0346(9) 0.022(5) Uani 1 1 d U . .
H13A H 0.6429 0.2607 -0.0210 0.027 Uiso 1 1 calc R . .
C14 C 0.4789(10) 0.1674(15) -0.0708(9) 0.027(5) Uani 1 1 d U . .
H14A H 0.4611 0.1340 -0.0990 0.033 Uiso 1 1 calc R . .
N5 N 0.2506(8) 0.7672(13) 0.2229(9) 0.035(5) Uani 1 1 d D A .
N6 N 0.3455(9) 0.7765(13) 0.1906(10) 0.049(6) Uani 1 1 d DU . .
C15 C 0.2826(10) 0.6887(13) 0.2157(15) 0.078(11) Uani 1 1 d DU . .
H15A H 0.2664 0.6363 0.2300 0.094 Uiso 1 1 calc R A .
C16 C 0.2951(18) 0.831(3) 0.2050(17) 0.087(12) Uani 1 1 d U A .
H16A H 0.2918 0.8923 0.2033 0.104 Uiso 1 1 calc R . .
C31 C 0.4769(14) 0.841(2) 0.2347(14) 0.066(9) Uani 1 1 d DU . .
H31A H 0.4586 0.8961 0.2278 0.079 Uiso 1 1 calc R . .
C17 C 0.3378(12) 0.6847(13) 0.1880(15) 0.079 Uiso 1 1 d D A .
C32 C 0.4497(18) 0.764(2) 0.2093(18) 0.101(14) Uani 1 1 d DU . .
C33 C 0.478(2) 0.687(3) 0.235(2) 0.117(18) Uiso 1 1 d D . .
H33A H 0.4614 0.6314 0.2268 0.141 Uiso 1 1 calc R . .
C34 C 0.4016(11) 0.812(2) 0.1728(17) 0.036(11) Uani 0.50 1 d PDU A 1
H34A H 0.4030 0.8758 0.1788 0.043 Uiso 0.50 1 calc PR A 1
H34B H 0.4082 0.7997 0.1336 0.043 Uiso 0.50 1 calc PR A 1
C34A C 0.4050(18) 0.711(3) 0.1758(17) 0.021(9) Uani 0.50 1 d PU A 2
O1W O 0.815(3) 1.000(4) 0.103(2) 0.098(17) Uani 0.50 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0220(4) 0.0145(5) 0.0199(4) 0.0014(3) 0.0022(4) -0.0024(3)
W2 0.0239(4) 0.0127(4) 0.0106(4) -0.0037(3) 0.0012(3) -0.0021(3)
W3 0.0224(4) 0.0167(5) 0.0148(4) 0.0019(3) -0.0040(4) 0.0018(3)
W4 0.0244(4) 0.0140(5) 0.0150(4) -0.0001(3) 0.0067(4) -0.0034(3)
W5 0.0332(5) 0.0142(5) 0.0165(4) 0.0066(3) 0.0012(4) 0.0000(3)
W6 0.0279(5) 0.0112(5) 0.0227(4) -0.0001(3) 0.0023(4) -0.0069(3)
V1 0.050(4) 0.044(4) 0.026(3) 0.000 0.006(3) 0.000
Ni1 0.0140(16) 0.0109(18) 0.0234(19) -0.0011(14) -0.0060(16) -0.0021(13)
O1 0.044(9) 0.020(8) 0.015(7) 0.004(6) -0.012(7) 0.002(7)
O2 0.035(8) 0.025(9) 0.020(8) 0.007(6) -0.011(7) 0.001(7)
O3 0.033(8) 0.026(9) 0.026(8) -0.006(6) -0.002(7) -0.009(7)
O4 0.019(4) 0.017(5) 0.012(4) 0.001(4) 0.005(4) -0.002(4)
O5 0.033(8) 0.010(7) 0.018(7) 0.004(5) -0.002(6) -0.001(6)
O6 0.027(7) 0.009(7) 0.026(8) 0.003(6) 0.003(7) 0.000(6)
O7 0.009(3) 0.006(3) 0.007(3) 0.002(3) 0.000(3) 0.001(3)
O8 0.010(3) 0.008(3) 0.008(3) 0.001(3) -0.001(3) 0.000(3)
O9 0.018(4) 0.017(5) 0.003(4) -0.003(4) -0.001(4) -0.003(4)
O10 0.016(4) 0.010(4) 0.012(4) 0.004(4) -0.002(4) 0.003(4)
O11 0.019(4) 0.016(5) 0.021(5) -0.004(4) 0.000(4) -0.005(4)
O12 0.026(7) 0.011(7) 0.007(6) -0.002(5) -0.006(6) -0.004(5)
O13 0.014(6) 0.006(7) 0.015(6) -0.003(5) 0.002(6) -0.004(5)
O14 0.007(3) 0.009(3) 0.007(3) 0.000(3) 0.001(3) 0.001(3)
O15 0.015(4) 0.011(4) 0.010(4) 0.001(4) 0.002(4) -0.002(4)
O16 0.017(4) 0.014(4) 0.009(4) 0.004(4) 0.001(4) 0.000(4)
O17 0.014(4) 0.011(4) 0.008(4) -0.001(4) 0.003(4) 0.002(4)
O18 0.018(4) 0.015(5) 0.011(4) 0.002(4) 0.002(4) -0.002(4)
O19 0.015(4) 0.011(4) 0.008(4) 0.002(4) -0.001(4) 0.000(4)
O20 0.024(7) 0.013(7) 0.012(6) 0.008(5) -0.001(6) 0.002(5)
N1 0.013(8) 0.020(9) 0.019(9) -0.008(7) -0.004(7) -0.004(7)
N2 0.020(5) 0.021(5) 0.025(5) -0.003(4) -0.002(4) -0.003(4)
N4 0.019(5) 0.015(5) 0.017(5) 0.002(4) 0.000(4) 0.002(4)
N3 0.017(8) 0.012(9) 0.010(7) -0.002(6) -0.001(7) 0.003(6)
C1 0.027(11) 0.023(12) 0.024(11) -0.005(9) -0.001(10) 0.000(9)
C2 0.025(6) 0.030(6) 0.025(6) 0.001(4) 0.002(5) -0.003(4)
C3 0.025(12) 0.025(14) 0.068(19) -0.004(12) 0.005(13) 0.007(10)
C4 0.028(6) 0.031(7) 0.034(7) -0.003(5) 0.002(5) 0.001(5)
C5 0.015(5) 0.013(5) 0.016(5) 0.001(4) 0.000(4) -0.001(4)
C6 0.033(12) 0.024(12) 0.013(10) 0.006(8) 0.003(9) 0.007(9)
C7 0.028(6) 0.026(6) 0.024(6) 0.003(4) -0.004(5) -0.001(4)
C8 0.029(6) 0.024(6) 0.028(6) -0.001(4) 0.002(5) -0.002(4)
C9 0.030(12) 0.025(13) 0.036(13) 0.008(10) -0.009(11) 0.002(10)
C10 0.013(10) 0.045(15) 0.021(11) -0.001(10) -0.003(9) -0.006(9)
C11 0.024(6) 0.027(6) 0.023(6) 0.005(4) -0.002(5) -0.003(4)
C12 0.031(11) 0.020(12) 0.031(12) 0.004(9) 0.014(10) 0.017(9)
C13 0.024(6) 0.020(6) 0.024(6) 0.001(4) 0.001(5) -0.002(4)
C14 0.030(6) 0.027(6) 0.026(6) 0.000(5) -0.006(5) -0.001(4)
N5 0.017(9) 0.044(13) 0.043(12) -0.014(10) 0.002(9) 0.003(8)
N6 0.045(7) 0.055(7) 0.048(7) -0.002(5) -0.001(5) -0.001(5)
C15 0.080(11) 0.077(11) 0.077(11) 0.000(5) -0.001(5) 0.002(5)
C16 0.090(12) 0.084(12) 0.086(12) 0.000(5) -0.002(5) -0.001(5)
C31 0.064(10) 0.066(10) 0.068(10) 0.008(5) 0.000(5) 0.004(5)
C32 0.100(15) 0.104(15) 0.100(15) -0.001(5) 0.001(5) 0.001(5)
C34 0.036(12) 0.036(12) 0.036(12) 0.001(5) 0.000(5) 0.001(5)
C34A 0.020(10) 0.021(10) 0.022(10) 0.000(5) -0.001(5) 0.000(5)
O1W 0.099(18) 0.097(18) 0.097(18) 0.001(5) -0.001(5) 0.003(5)

_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 O11 1.706(13) . ?
W1 O16 1.900(13) . ?
W1 O10 1.907(12) . ?
W1 O13 1.924(12) . ?
W1 O14 1.942(11) . ?
W1 O7 2.315(11) . ?
W2 O9 1.714(12) . ?
W2 O17 1.886(12) . ?
W2 O10 1.893(12) 4_755 ?
W2 O15 1.902(12) . ?
W2 O13 1.908(12) . ?
W2 O7 2.316(12) . ?
W3 O2 1.683(14) . ?
W3 O18 1.886(13) . ?
W3 O15 1.897(12) . ?
W3 O14 1.904(11) . ?
W3 O20 1.910(13) . ?
W3 O7 2.341(11) . ?
W4 O4 1.701(13) . ?
W4 O12 1.888(13) . ?
W4 O19 1.891(12) . ?
W4 O17 1.902(12) . ?
W4 O16 1.911(13) 4_755 ?
W4 O8 2.323(12) . ?
W5 O1 1.695(14) . ?
W5 O6 1.902(14) . ?
W5 O5 1.916(14) . ?
W5 O18 1.922(13) . ?
W5 O12 1.923(13) . ?
W5 O8 2.338(12) . ?
W6 O3 1.683(14) . ?
W6 O5 1.876(14) 4_755 ?
W6 O20 1.911(13) 4_755 ?
W6 O19 1.919(12) . ?
W6 O6 1.923(14) . ?
W6 O8 2.337(12) . ?
V1 O8 1.613(12) . ?
V1 O8 1.613(12) 4_755 ?
V1 O7 1.614(12) . ?
V1 O7 1.614(12) 4_755 ?
Ni1 N1 2.067(15) . ?
Ni1 N1 2.067(15) 5_765 ?
Ni1 N3 2.088(15) 7_765 ?
Ni1 N3 2.088(15) 3 ?
Ni1 O9 2.264(12) 5_765 ?
Ni1 O9 2.264(12) . ?
O5 W6 1.876(14) 4_755 ?
O10 W2 1.893(12) 4_755 ?
O16 W4 1.911(13) 4_755 ?
O20 W6 1.911(13) 4_755 ?
N1 C1 1.32(3) . ?
N1 C3 1.36(3) . ?
N2 C1 1.37(3) . ?
N2 C4 1.39(3) . ?
N2 C2 1.40(3) . ?
N4 C7 1.34(3) . ?
N4 C6 1.38(3) . ?
N4 C8 1.47(3) . ?
N3 C6 1.30(3) . ?
N3 C14 1.32(3) . ?
N3 Ni1 2.088(15) 3_455 ?
C1 H1A 0.9300 . ?
C2 C10 1.52(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.36(3) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C13 1.37(3) . ?
C5 C9 1.37(3) . ?
C5 C8 1.53(3) . ?
C6 H6A 0.9300 . ?
C7 C14 1.30(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.41(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.36(3) . ?
C10 C12 1.37(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.38(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
N5 C15 1.383(10) . ?
N5 C16 1.43(4) . ?
N6 C17 1.389(10) . ?
N6 C34 1.409(10) . ?
N6 C16 1.41(4) . ?
N6 C34A 1.68(4) . ?
C15 C17 1.386(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C31 C31 1.25(6) 4_655 ?
C31 C32 1.446(10) . ?
C31 H31A 0.9300 . ?
C17 C34A 1.56(4) . ?
C32 C33 1.449(10) . ?
C32 C34A 1.50(5) . ?
C32 C34 1.555(10) . ?
C33 C33 1.20(8) 4_655 ?
C33 H33A 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
O11 W1 O16 100.8(6) . . ?
O11 W1 O10 101.9(6) . . ?
O16 W1 O10 87.1(5) . . ?
O11 W1 O13 99.8(6) . . ?
O16 W1 O13 159.4(5) . . ?
O10 W1 O13 89.9(5) . . ?
O11 W1 O14 98.2(6) . . ?
O16 W1 O14 87.4(5) . . ?
O10 W1 O14 159.9(5) . . ?
O13 W1 O14 88.5(5) . . ?
O11 W1 O7 169.3(5) . . ?
O16 W1 O7 86.0(5) . . ?
O10 W1 O7 86.6(5) . . ?
O13 W1 O7 73.4(5) . . ?
O14 W1 O7 73.7(4) . . ?
O9 W2 O17 99.1(5) . . ?
O9 W2 O10 105.3(6) . 4_755 ?
O17 W2 O10 86.8(5) . 4_755 ?
O9 W2 O15 95.9(5) . . ?
O17 W2 O15 88.7(5) . . ?
O10 W2 O15 158.7(5) 4_755 . ?
O9 W2 O13 103.5(5) . . ?
O17 W2 O13 157.3(5) . . ?
O10 W2 O13 87.8(5) 4_755 . ?
O15 W2 O13 88.4(5) . . ?
O9 W2 O7 169.1(5) . . ?
O17 W2 O7 83.9(5) . . ?
O10 W2 O7 85.3(5) 4_755 . ?
O15 W2 O7 73.6(4) . . ?
O13 W2 O7 73.7(5) . . ?
O2 W3 O18 101.6(6) . . ?
O2 W3 O15 99.3(6) . . ?
O18 W3 O15 88.7(5) . . ?
O2 W3 O14 100.0(6) . . ?
O18 W3 O14 158.4(5) . . ?
O15 W3 O14 89.5(5) . . ?
O2 W3 O20 101.4(6) . . ?
O18 W3 O20 87.0(5) . . ?
O15 W3 O20 159.2(5) . . ?
O14 W3 O20 87.1(5) . . ?
O2 W3 O7 169.9(6) . . ?
O18 W3 O7 85.2(5) . . ?
O15 W3 O7 73.0(5) . . ?
O14 W3 O7 73.7(4) . . ?
O20 W3 O7 86.3(5) . . ?
O4 W4 O12 99.3(6) . . ?
O4 W4 O19 99.5(6) . . ?
O12 W4 O19 89.7(5) . . ?
O4 W4 O17 102.7(6) . . ?
O12 W4 O17 87.9(5) . . ?
O19 W4 O17 157.8(5) . . ?
O4 W4 O16 101.7(6) . 4_755 ?
O12 W4 O16 158.9(5) . 4_755 ?
O19 W4 O16 88.9(5) . 4_755 ?
O17 W4 O16 85.4(5) . 4_755 ?
O4 W4 O8 171.2(5) . . ?
O12 W4 O8 74.8(5) . . ?
O19 W4 O8 74.3(5) . . ?
O17 W4 O8 83.8(5) . . ?
O16 W4 O8 84.5(5) 4_755 . ?
O1 W5 O6 100.5(6) . . ?
O1 W5 O5 103.1(7) . . ?
O6 W5 O5 90.0(6) . . ?
O1 W5 O18 100.0(6) . . ?
O6 W5 O18 159.6(5) . . ?
O5 W5 O18 85.2(6) . . ?
O1 W5 O12 98.1(6) . . ?
O6 W5 O12 89.2(6) . . ?
O5 W5 O12 158.6(5) . . ?
O18 W5 O12 88.0(5) . . ?
O1 W5 O8 170.5(6) . . ?
O6 W5 O8 74.7(5) . . ?
O5 W5 O8 85.3(5) . . ?
O18 W5 O8 85.1(5) . . ?
O12 W5 O8 73.9(5) . . ?
O3 W6 O5 102.8(6) . 4_755 ?
O3 W6 O20 99.3(7) . 4_755 ?
O5 W6 O20 86.9(6) 4_755 4_755 ?
O3 W6 O19 99.0(6) . . ?
O5 W6 O19 158.1(5) 4_755 . ?
O20 W6 O19 88.4(5) 4_755 . ?
O3 W6 O6 101.0(7) . . ?
O5 W6 O6 88.9(6) 4_755 . ?
O20 W6 O6 159.6(5) 4_755 . ?
O19 W6 O6 88.1(5) . . ?
O3 W6 O8 171.2(6) . . ?
O5 W6 O8 84.8(5) 4_755 . ?
O20 W6 O8 85.4(5) 4_755 . ?
O19 W6 O8 73.5(5) . . ?
O6 W6 O8 74.4(5) . . ?
O8 V1 O8 109.2(9) . 4_755 ?
O8 V1 O7 109.6(6) . . ?
O8 V1 O7 109.7(6) 4_755 . ?
O8 V1 O7 109.7(6) . 4_755 ?
O8 V1 O7 109.6(6) 4_755 4_755 ?
O7 V1 O7 109.3(9) . 4_755 ?
N1 Ni1 N1 180.0(9) . 5_765 ?
N1 Ni1 N3 88.2(6) . 7_765 ?
N1 Ni1 N3 91.8(6) 5_765 7_765 ?
N1 Ni1 N3 91.8(6) . 3 ?
N1 Ni1 N3 88.2(6) 5_765 3 ?
N3 Ni1 N3 180.0(8) 7_765 3 ?
N1 Ni1 O9 88.5(5) . 5_765 ?
N1 Ni1 O9 91.5(5) 5_765 5_765 ?
N3 Ni1 O9 86.4(5) 7_765 5_765 ?
N3 Ni1 O9 93.6(5) 3 5_765 ?
N1 Ni1 O9 91.5(5) . . ?
N1 Ni1 O9 88.5(5) 5_765 . ?
N3 Ni1 O9 93.6(5) 7_765 . ?
N3 Ni1 O9 86.4(5) 3 . ?
O9 Ni1 O9 180.000(1) 5_765 . ?
W6 O5 W5 151.6(8) 4_755 . ?
W5 O6 W6 120.4(7) . . ?
V1 O7 W1 123.4(6) . . ?
V1 O7 W2 125.0(6) . . ?
W1 O7 W2 92.1(4) . . ?
V1 O7 W3 123.9(6) . . ?
W1 O7 W3 91.7(4) . . ?
W2 O7 W3 91.2(4) . . ?
V1 O8 W4 125.0(7) . . ?
V1 O8 W6 125.2(6) . . ?
W4 O8 W6 90.9(4) . . ?
V1 O8 W5 124.2(6) . . ?
W4 O8 W5 90.5(4) . . ?
W6 O8 W5 90.5(4) . . ?
W2 O9 Ni1 153.6(7) . . ?
W2 O10 W1 148.8(7) 4_755 . ?
W4 O12 W5 120.6(6) . . ?
W2 O13 W1 120.8(6) . . ?
W3 O14 W1 120.7(6) . . ?
W3 O15 W2 122.2(6) . . ?
W1 O16 W4 150.2(7) . 4_755 ?
W2 O17 W4 152.5(7) . . ?
W3 O18 W5 150.8(7) . . ?
W4 O19 W6 121.3(6) . . ?
W3 O20 W6 148.5(7) . 4_755 ?
C1 N1 C3 106.1(18) . . ?
C1 N1 Ni1 123.4(14) . . ?
C3 N1 Ni1 129.4(15) . . ?
C1 N2 C4 103.8(17) . . ?
C1 N2 C2 125.4(18) . . ?
C4 N2 C2 130.4(18) . . ?
C7 N4 C6 106.6(18) . . ?
C7 N4 C8 132.4(18) . . ?
C6 N4 C8 120.9(18) . . ?
C6 N3 C14 107.7(18) . . ?
C6 N3 Ni1 124.7(13) . 3_455 ?
C14 N3 Ni1 126.9(14) . 3_455 ?
N1 C1 N2 112.7(19) . . ?
N1 C1 H1A 123.6 . . ?
N2 C1 H1A 123.6 . . ?
N2 C2 C10 112.8(18) . . ?
N2 C2 H2A 109.0 . . ?
C10 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C10 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 109(2) . . ?
N1 C3 H3A 125.3 . . ?
C4 C3 H3A 125.3 . . ?
C3 C4 N2 108(2) . . ?
C3 C4 H4A 126.0 . . ?
N2 C4 H4A 126.0 . . ?
C13 C5 C9 117.7(19) . . ?
C13 C5 C8 122.5(18) . . ?
C9 C5 C8 119.7(19) . . ?
N3 C6 N4 107.9(18) . . ?
N3 C6 H6A 126.1 . . ?
N4 C6 H6A 126.1 . . ?
C14 C7 N4 106(2) . . ?
C14 C7 H7A 126.8 . . ?
N4 C7 H7A 126.8 . . ?
N4 C8 C5 111.8(17) . . ?
N4 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C5 C9 C11 121(2) . . ?
C5 C9 H9A 119.7 . . ?
C11 C9 H9A 119.7 . . ?
C11 C10 C12 118.8(19) . . ?
C11 C10 C2 121(2) . . ?
C12 C10 C2 120(2) . . ?
C10 C11 C9 121(2) . . ?
C10 C11 H11A 119.7 . . ?
C9 C11 H11A 119.7 . . ?
C10 C12 C13 120.2(19) . . ?
C10 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C5 C13 C12 122(2) . . ?
C5 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C7 C14 N3 111(2) . . ?
C7 C14 H14A 124.3 . . ?
N3 C14 H14A 124.3 . . ?
C15 N5 C16 100(2) . . ?
C17 N6 C34 117.7(12) . . ?
C17 N6 C16 119(2) . . ?
C34 N6 C16 123(2) . . ?
C17 N6 C34A 60.0(18) . . ?
C34 N6 C34A 58.3(19) . . ?
C16 N6 C34A 178(3) . . ?
N5 C15 C17 123.0(16) . . ?
N5 C15 H15A 118.5 . . ?
C17 C15 H15A 118.5 . . ?
N6 C16 N5 103(3) . . ?
N6 C16 H16A 128.4 . . ?
N5 C16 H16A 128.4 . . ?
C31 C31 C32 125.6(19) 4_655 . ?
C31 C31 H31A 117.2 4_655 . ?
C32 C31 H31A 117.2 . . ?
C15 C17 N6 92.3(8) . . ?
C15 C17 C34A 156(3) . . ?
N6 C17 C34A 69.3(19) . . ?
C31 C32 C33 107(3) . . ?
C31 C32 C34A 158(3) . . ?
C33 C32 C34A 95(3) . . ?
C31 C32 C34 98(3) . . ?
C33 C32 C34 155(3) . . ?
C34A C32 C34 60(2) . . ?
C33 C33 C32 127(2) 4_655 . ?
C33 C33 H33A 116.5 4_655 . ?
C32 C33 H33A 116.5 . . ?
N6 C34 C32 105(3) . . ?
N6 C34 H34A 110.8 . . ?
C32 C34 H34A 110.8 . . ?
N6 C34 H34B 110.8 . . ?
C32 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C32 C34A C17 131(4) . . ?
C32 C34A N6 95(3) . . ?
C17 C34A N6 50.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.973
_refine_diff_density_min         -3.924
_refine_diff_density_rms         0.500
_database_code_depnum_ccdc_archive 'CCDC 931764'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 Co N12 O42 V W12'
_chemical_formula_weight         3708.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   22.024(4)
_cell_length_b                   15.065(3)
_cell_length_c                   24.120(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8003(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7035
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6632
_exptl_absorpt_coefficient_mu    17.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0919
_exptl_absorpt_correction_T_max  0.1270
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean 0.01
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            53477
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7035
_reflns_number_gt                5861
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+990.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7035
_refine_ls_number_parameters     511
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0242(10) Uani 1 2 d S . .
V1 V 0.5000 -0.2660(5) 0.2500 0.0373(16) Uani 1 2 d S . .
W1 W 0.51995(5) -0.10120(6) 0.35111(4) 0.0256(3) Uani 1 1 d . . .
W2 W 0.61188(5) -0.10160(7) 0.24136(5) 0.0295(3) Uani 1 1 d . . .
W3 W 0.62609(5) -0.25855(7) 0.33905(5) 0.0301(3) Uani 1 1 d . . .
W4 W 0.49140(5) -0.43230(7) 0.14839(4) 0.0308(3) Uani 1 1 d . . .
W5 W 0.59691(5) -0.27565(7) 0.13469(4) 0.0282(3) Uani 1 1 d . . .
W6 W 0.61176(5) -0.43128(7) 0.23194(5) 0.0308(3) Uani 1 1 d . . .
O1 O 0.6434(7) -0.3642(11) 0.1711(6) 0.022(3) Uani 1 1 d U . .
O2 O 0.6646(8) -0.0233(11) 0.2222(7) 0.029(4) Uani 1 1 d . . .
O3 O 0.4683(7) -0.1925(10) 0.3754(6) 0.021(3) Uani 1 1 d . . .
O4 O 0.6404(7) -0.3385(11) 0.2802(7) 0.027(4) Uani 1 1 d . . .
O5 O 0.4326(7) -0.3402(10) 0.1351(6) 0.022(3) Uani 1 1 d . . .
O6 O 0.6602(7) -0.1682(10) 0.2921(7) 0.021(3) Uani 1 1 d . . .
O7 O 0.5874(7) -0.1663(10) 0.3804(7) 0.022(3) Uani 1 1 d . . .
O8 O 0.5756(7) -0.0404(10) 0.3043(7) 0.027(4) Uani 1 1 d . . .
O9 O 0.5471(7) -0.2043(10) 0.2835(6) 0.019(3) Uani 1 1 d . . .
O10 O 0.5139(7) -0.0295(11) 0.4057(7) 0.027(4) Uani 1 1 d . . .
O11 O 0.4570(7) -0.0676(11) 0.3032(7) 0.027(4) Uani 1 1 d U . .
O12 O 0.5458(8) -0.3649(11) 0.1035(7) 0.028(4) Uani 1 1 d . . .
O13 O 0.4415(8) -0.4632(11) 0.2110(7) 0.030(4) Uani 1 1 d . . .
O14 O 0.5588(7) -0.4913(10) 0.1803(7) 0.025(4) Uani 1 1 d . . .
O15 O 0.6257(7) -0.1921(10) 0.1885(6) 0.023(3) Uani 1 1 d . . .
O16 O 0.4700(9) -0.5082(13) 0.1007(7) 0.036(4) Uani 1 1 d . . .
O17 O 0.6432(8) -0.2539(11) 0.0794(7) 0.029(4) Uani 1 1 d . . .
O18 O 0.5371(7) -0.3281(10) 0.2065(6) 0.021(3) Uani 1 1 d U . .
O19 O 0.6853(9) -0.2799(13) 0.3820(8) 0.038(5) Uani 1 1 d . . .
O20 O 0.6674(8) -0.5085(12) 0.2383(7) 0.033(4) Uani 1 1 d . . .
N1 N 0.4067(9) 0.0035(14) 0.4863(9) 0.029(5) Uani 1 1 d . . .
N2 N 0.3207(9) -0.0193(15) 0.4395(10) 0.036(6) Uani 1 1 d . . .
N3 N -0.0033(9) -0.3644(13) 0.4789(9) 0.027(5) Uani 1 1 d . . .
N4 N 0.0175(9) -0.2228(13) 0.4763(9) 0.028(5) Uani 1 1 d . . .
C1 C 0.1738(12) -0.0169(19) 0.4249(12) 0.037(7) Uani 1 1 d . . .
H1A H 0.1813 0.0395 0.4108 0.045 Uiso 1 1 calc R . .
C2 C 0.1041(11) -0.1182(15) 0.4689(11) 0.027(5) Uani 1 1 d . . .
C3 C -0.0117(12) -0.2446(17) 0.4280(10) 0.030(6) Uani 1 1 d . . .
H3A H -0.0218 -0.2059 0.3994 0.036 Uiso 1 1 calc R . .
C4 C 0.0205(13) -0.2976(19) 0.5070(12) 0.038(7) Uani 1 1 d . . .
H4A H 0.0368 -0.3015 0.5425 0.045 Uiso 1 1 calc R . .
C5 C 0.1163(12) -0.036(2) 0.4485(13) 0.040(7) Uani 1 1 d . . .
H5A H 0.0866 0.0076 0.4499 0.048 Uiso 1 1 calc R . .
C6 C 0.3789(11) -0.0459(18) 0.4477(11) 0.032(6) Uani 1 1 d . . .
H6A H 0.3972 -0.0925 0.4288 0.038 Uiso 1 1 calc R . .
C7 C 0.0433(14) -0.1388(17) 0.4948(13) 0.041(7) Uani 1 1 d . . .
H7A H 0.0479 -0.1404 0.5348 0.049 Uiso 1 1 calc R . .
H7B H 0.0152 -0.0913 0.4860 0.049 Uiso 1 1 calc R . .
C8 C 0.2174(11) -0.079(2) 0.4227(11) 0.034(6) Uani 1 1 d . . .
C9 C -0.0228(13) -0.3304(19) 0.4296(13) 0.042(7) Uani 1 1 d . . .
H9A H -0.0412 -0.3628 0.4015 0.050 Uiso 1 1 calc R . .
C10 C 0.1491(13) -0.183(2) 0.4665(12) 0.041(7) Uani 1 1 d . . .
H10A H 0.1415 -0.2397 0.4805 0.049 Uiso 1 1 calc R . .
C11 C 0.2050(12) -0.1637(18) 0.4433(12) 0.038(7) Uani 1 1 d . . .
H11A H 0.2346 -0.2075 0.4414 0.045 Uiso 1 1 calc R . .
C12 C 0.2794(12) -0.057(2) 0.3982(12) 0.042(7) Uani 1 1 d . . .
H12A H 0.2972 -0.1112 0.3833 0.050 Uiso 1 1 calc R . .
H12B H 0.2745 -0.0157 0.3679 0.050 Uiso 1 1 calc R . .
C13 C 0.3119(12) 0.053(2) 0.4755(15) 0.047(9) Uani 1 1 d . . .
H13A H 0.2769 0.0871 0.4794 0.057 Uiso 1 1 calc R . .
C14 C 0.3641(14) 0.063(2) 0.5027(14) 0.049(8) Uani 1 1 d U . .
H14A H 0.3706 0.1061 0.5298 0.059 Uiso 1 1 calc R . .
N5 N 0.2520(10) 0.2345(14) 0.2771(8) 0.028(5) Uani 1 1 d . A .
N6 N 0.3430(14) 0.224(2) 0.3074(13) 0.064(8) Uani 1 1 d DU . .
C30 C 0.277(2) 0.308(3) 0.2861(19) 0.084(13) Uani 1 1 d DU . .
C33 C 0.4594(18) 0.216(2) 0.2869(16) 0.081(12) Uani 1 1 d DU . .
C34 C 0.476(2) 0.311(2) 0.279(2) 0.110(18) Uani 1 1 d DU . .
C31 C 0.289(2) 0.165(3) 0.293(2) 0.091(14) Uani 1 1 d U A .
C35 C 0.475(3) 0.137(2) 0.263(3) 0.12(2) Uani 1 1 d DU . .
C36 C 0.336(2) 0.301(3) 0.310(3) 0.13(2) Uani 1 1 d DU A .
C32 C 0.419(2) 0.246(5) 0.3363(19) 0.25(9) Uani 0.50 1 d PDU A 1
C32A C 0.408(3) 0.185(5) 0.326(3) 0.059(18) Uani 0.50 1 d PDU A 2
O1W O -0.237(4) 0.514(6) -0.132(4) 0.08(3) Uiso 0.30 1 d P . .
O2W O -0.315(3) 0.505(5) -0.106(3) 0.064(19) Uiso 0.35 1 d P . .
O3W O -0.181(3) 0.417(4) -0.111(3) 0.057(17) Uiso 0.35 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.020(2) 0.016(2) 0.036(3) -0.0023(19) -0.007(2) 0.0000(18)
V1 0.055(4) 0.038(4) 0.019(3) 0.000 0.003(3) 0.000
W1 0.0319(5) 0.0173(5) 0.0276(5) -0.0045(4) 0.0006(4) -0.0023(4)
W2 0.0296(5) 0.0181(5) 0.0409(6) 0.0017(4) 0.0012(5) -0.0029(4)
W3 0.0328(6) 0.0250(6) 0.0325(6) 0.0017(4) -0.0054(5) 0.0019(4)
W4 0.0416(6) 0.0200(5) 0.0310(6) -0.0059(4) -0.0010(5) -0.0005(4)
W5 0.0334(6) 0.0209(5) 0.0303(6) 0.0001(4) 0.0060(5) 0.0033(4)
W6 0.0354(6) 0.0171(5) 0.0400(6) -0.0001(4) 0.0012(5) 0.0066(4)
O1 0.023(5) 0.023(5) 0.020(5) 0.001(4) -0.004(4) 0.004(4)
O2 0.031(9) 0.023(9) 0.035(10) 0.001(8) -0.004(8) -0.013(7)
O3 0.028(8) 0.019(8) 0.015(8) 0.001(6) 0.002(7) -0.002(7)
O4 0.033(9) 0.017(8) 0.031(9) 0.005(7) 0.001(8) -0.005(7)
O5 0.033(9) 0.019(8) 0.013(8) -0.003(6) -0.002(7) 0.002(7)
O6 0.016(7) 0.020(8) 0.026(8) 0.003(7) -0.001(7) -0.005(6)
O7 0.025(8) 0.012(8) 0.029(9) -0.002(7) -0.002(7) 0.000(6)
O8 0.025(9) 0.010(8) 0.044(11) 0.000(7) 0.003(8) 0.000(7)
O9 0.027(8) 0.011(8) 0.019(8) 0.003(6) 0.004(7) -0.001(6)
O10 0.030(9) 0.029(10) 0.023(9) -0.010(7) -0.006(7) -0.003(7)
O11 0.029(5) 0.023(5) 0.030(5) 0.002(4) -0.001(4) -0.002(4)
O12 0.034(9) 0.023(9) 0.026(9) -0.007(7) 0.000(8) 0.001(7)
O13 0.036(10) 0.025(9) 0.028(9) -0.006(7) -0.009(8) -0.007(8)
O14 0.035(9) 0.008(8) 0.033(9) 0.006(7) 0.004(8) 0.000(7)
O15 0.033(9) 0.019(8) 0.016(8) 0.007(6) 0.005(7) -0.002(7)
O16 0.053(11) 0.035(11) 0.020(9) -0.010(8) 0.005(8) 0.009(9)
O17 0.030(9) 0.032(10) 0.026(9) 0.002(7) 0.006(8) 0.009(7)
O18 0.025(5) 0.017(5) 0.022(5) -0.001(4) 0.003(4) -0.001(4)
O19 0.044(11) 0.038(11) 0.033(10) 0.005(9) -0.020(9) 0.010(9)
O20 0.048(11) 0.030(10) 0.023(9) 0.010(7) 0.007(8) 0.007(8)
N1 0.027(10) 0.026(11) 0.033(12) -0.009(9) -0.009(9) -0.003(9)
N2 0.012(9) 0.035(13) 0.060(16) -0.007(11) 0.007(10) -0.005(9)
N3 0.026(10) 0.016(10) 0.038(12) -0.006(9) -0.002(10) 0.008(8)
N4 0.020(10) 0.023(11) 0.040(13) 0.008(9) 0.002(9) -0.005(8)
C1 0.036(15) 0.034(16) 0.041(16) 0.020(13) -0.008(13) -0.016(12)
C2 0.033(13) 0.008(11) 0.040(15) -0.006(10) 0.004(12) -0.002(10)
C3 0.038(14) 0.032(15) 0.020(12) 0.007(11) 0.000(11) 0.000(11)
C4 0.047(17) 0.036(16) 0.030(14) 0.004(12) 0.012(13) 0.004(13)
C5 0.027(13) 0.039(16) 0.054(18) 0.007(14) -0.006(13) -0.006(12)
C6 0.026(13) 0.038(15) 0.030(14) -0.003(12) -0.004(11) 0.007(11)
C7 0.056(18) 0.015(13) 0.052(18) -0.001(12) 0.007(15) 0.002(12)
C8 0.013(11) 0.053(18) 0.036(15) -0.009(13) 0.002(11) -0.013(11)
C9 0.044(16) 0.037(17) 0.045(17) -0.022(14) -0.015(14) -0.001(13)
C10 0.048(17) 0.040(17) 0.035(15) -0.010(13) 0.009(14) -0.004(14)
C11 0.030(14) 0.033(15) 0.050(18) -0.002(13) 0.009(13) 0.015(12)
C12 0.024(13) 0.06(2) 0.039(16) 0.023(15) -0.005(12) -0.010(13)
C13 0.021(13) 0.038(17) 0.08(2) -0.032(16) 0.006(15) 0.002(12)
C14 0.049(9) 0.048(9) 0.051(9) -0.001(5) 0.001(5) 0.001(5)
N5 0.037(12) 0.030(12) 0.017(10) -0.002(9) 0.002(9) 0.005(10)
N6 0.061(9) 0.068(9) 0.064(9) -0.001(5) 0.000(5) 0.002(5)
C30 0.085(13) 0.083(13) 0.083(13) 0.000(5) 0.000(5) -0.001(5)
C33 0.080(13) 0.084(13) 0.079(13) -0.002(5) 0.000(5) -0.003(5)
C34 0.110(18) 0.110(18) 0.112(18) -0.001(5) -0.002(5) 0.002(5)
C31 0.092(15) 0.090(15) 0.091(15) -0.001(5) 0.001(5) 0.000(5)
C35 0.12(2) 0.13(2) 0.13(2) 0.001(5) 0.000(5) 0.001(5)
C36 0.13(2) 0.13(2) 0.13(2) 0.001(5) 0.000(5) -0.001(5)
C32 0.25(9) 0.25(9) 0.25(9) 0.000(5) 0.000(5) 0.000(5)
C32A 0.059(18) 0.059(18) 0.059(18) 0.001(5) 0.000(5) 0.000(5)

_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 N1 2.08(2) . ?
Co1 N1 2.08(2) 5_656 ?
Co1 N3 2.11(2) 7_665 ?
Co1 N3 2.11(2) 3_546 ?
Co1 O10 2.338(16) 5_656 ?
Co1 O10 2.338(16) . ?
V1 O9 1.610(16) . ?
V1 O9 1.610(16) 4_655 ?
V1 O18 1.626(16) 4_655 ?
V1 O18 1.626(16) . ?
W1 O10 1.708(16) . ?
W1 O11 1.875(17) . ?
W1 O3 1.879(15) . ?
W1 O8 1.903(16) . ?
W1 O7 1.915(15) . ?
W1 O9 2.330(15) . ?
W2 O2 1.718(16) . ?
W2 O15 1.890(16) . ?
W2 O6 1.907(15) . ?
W2 O11 1.929(17) 4_655 ?
W2 O8 1.946(17) . ?
W2 O9 2.336(15) . ?
W3 O19 1.696(17) . ?
W3 O4 1.888(17) . ?
W3 O5 1.889(16) 4_655 ?
W3 O7 1.912(15) . ?
W3 O6 1.923(15) . ?
W3 O9 2.343(15) . ?
W4 O16 1.689(18) . ?
W4 O14 1.893(16) . ?
W4 O12 1.907(17) . ?
W4 O13 1.925(18) . ?
W4 O5 1.925(16) . ?
W4 O18 2.332(15) . ?
W5 O17 1.711(17) . ?
W5 O1 1.897(15) . ?
W5 O12 1.909(17) . ?
W5 O15 1.916(16) . ?
W5 O3 1.921(15) 4_655 ?
W5 O18 2.315(15) . ?
W6 O20 1.697(18) . ?
W6 O13 1.871(18) 4_655 ?
W6 O1 1.912(16) . ?
W6 O4 1.926(17) . ?
W6 O14 1.931(17) . ?
W6 O18 2.346(16) . ?
O3 W5 1.921(15) 4_655 ?
O5 W3 1.889(16) 4_655 ?
O11 W2 1.929(17) 4_655 ?
O13 W6 1.871(18) 4_655 ?
N1 C6 1.34(3) . ?
N1 C14 1.36(4) . ?
N2 C6 1.36(3) . ?
N2 C13 1.41(3) . ?
N2 C12 1.47(4) . ?
N3 C4 1.32(4) . ?
N3 C9 1.36(4) . ?
N3 Co1 2.11(2) 3_446 ?
N4 C4 1.35(3) . ?
N4 C3 1.37(3) . ?
N4 C7 1.46(3) . ?
C1 C8 1.34(4) . ?
C1 C5 1.42(4) . ?
C1 H1A 0.9300 . ?
C2 C5 1.35(4) . ?
C2 C10 1.39(4) . ?
C2 C7 1.51(4) . ?
C3 C9 1.32(4) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.40(4) . ?
C8 C12 1.52(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.38(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.33(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
N5 C30 1.26(5) . ?
N5 C31 1.39(5) . ?
N6 C36 1.18(4) . ?
N6 C31 1.52(6) . ?
N6 C32A 1.61(7) . ?
N6 C32 1.85(7) . ?
C30 C36 1.422(9) . ?
C33 C35 1.366(19) . ?
C33 C34 1.476(10) . ?
C33 C32 1.552(10) . ?
C33 C32A 1.552(10) . ?
C34 C34 1.77(10) 4_655 ?
C35 C35 1.28(10) 4_655 ?

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
N1 Co1 N1 180.0(11) . 5_656 ?
N1 Co1 N3 88.4(8) . 7_665 ?
N1 Co1 N3 91.6(8) 5_656 7_665 ?
N1 Co1 N3 91.6(8) . 3_546 ?
N1 Co1 N3 88.4(8) 5_656 3_546 ?
N3 Co1 N3 180.0(11) 7_665 3_546 ?
N1 Co1 O10 91.1(7) . 5_656 ?
N1 Co1 O10 88.9(7) 5_656 5_656 ?
N3 Co1 O10 93.2(7) 7_665 5_656 ?
N3 Co1 O10 86.8(7) 3_546 5_656 ?
N1 Co1 O10 88.9(7) . . ?
N1 Co1 O10 91.1(7) 5_656 . ?
N3 Co1 O10 86.8(7) 7_665 . ?
N3 Co1 O10 93.2(7) 3_546 . ?
O10 Co1 O10 180.000(1) 5_656 . ?
O9 V1 O9 109.5(11) . 4_655 ?
O9 V1 O18 109.4(8) . 4_655 ?
O9 V1 O18 109.4(8) 4_655 4_655 ?
O9 V1 O18 109.4(8) . . ?
O9 V1 O18 109.4(8) 4_655 . ?
O18 V1 O18 109.8(12) 4_655 . ?
O10 W1 O11 104.2(8) . . ?
O10 W1 O3 100.1(7) . . ?
O11 W1 O3 86.7(7) . . ?
O10 W1 O8 101.7(8) . . ?
O11 W1 O8 88.9(7) . . ?
O3 W1 O8 158.1(7) . . ?
O10 W1 O7 95.8(7) . . ?
O11 W1 O7 160.0(7) . . ?
O3 W1 O7 88.9(7) . . ?
O8 W1 O7 88.0(7) . . ?
O10 W1 O9 168.8(7) . . ?
O11 W1 O9 86.5(6) . . ?
O3 W1 O9 83.5(6) . . ?
O8 W1 O9 74.9(6) . . ?
O7 W1 O9 73.6(6) . . ?
O2 W2 O15 101.8(8) . . ?
O2 W2 O6 99.0(7) . . ?
O15 W2 O6 87.9(7) . . ?
O2 W2 O11 101.4(8) . 4_655 ?
O15 W2 O11 86.7(7) . 4_655 ?
O6 W2 O11 159.5(7) . 4_655 ?
O2 W2 O8 99.3(8) . . ?
O15 W2 O8 158.8(7) . . ?
O6 W2 O8 88.7(7) . . ?
O11 W2 O8 89.2(7) 4_655 . ?
O2 W2 O9 169.7(7) . . ?
O15 W2 O9 85.0(6) . . ?
O6 W2 O9 73.3(6) . . ?
O11 W2 O9 86.5(6) 4_655 . ?
O8 W2 O9 74.0(6) . . ?
O19 W3 O4 102.1(8) . . ?
O19 W3 O5 101.6(8) . 4_655 ?
O4 W3 O5 86.9(7) . 4_655 ?
O19 W3 O7 99.3(8) . . ?
O4 W3 O7 158.6(7) . . ?
O5 W3 O7 89.8(7) 4_655 . ?
O19 W3 O6 101.1(8) . . ?
O4 W3 O6 86.8(7) . . ?
O5 W3 O6 157.2(6) 4_655 . ?
O7 W3 O6 88.1(7) . . ?
O19 W3 O9 170.4(8) . . ?
O4 W3 O9 85.2(6) . . ?
O5 W3 O9 84.7(6) 4_655 . ?
O7 W3 O9 73.4(6) . . ?
O6 W3 O9 72.9(6) . . ?
O16 W4 O14 100.2(8) . . ?
O16 W4 O12 98.6(8) . . ?
O14 W4 O12 89.3(7) . . ?
O16 W4 O13 102.2(8) . . ?
O14 W4 O13 90.9(7) . . ?
O12 W4 O13 158.9(7) . . ?
O16 W4 O5 100.8(8) . . ?
O14 W4 O5 158.9(7) . . ?
O12 W4 O5 86.8(7) . . ?
O13 W4 O5 85.4(7) . . ?
O16 W4 O18 170.1(7) . . ?
O14 W4 O18 74.6(6) . . ?
O12 W4 O18 73.3(6) . . ?
O13 W4 O18 86.5(6) . . ?
O5 W4 O18 84.5(6) . . ?
O17 W5 O1 100.1(7) . . ?
O17 W5 O12 100.3(8) . . ?
O1 W5 O12 90.3(7) . . ?
O17 W5 O15 101.9(7) . . ?
O1 W5 O15 88.3(7) . . ?
O12 W5 O15 157.7(7) . . ?
O17 W5 O3 102.8(7) . 4_655 ?
O1 W5 O3 157.0(7) . 4_655 ?
O12 W5 O3 88.2(7) . 4_655 ?
O15 W5 O3 84.5(7) . 4_655 ?
O17 W5 O18 171.1(7) . . ?
O1 W5 O18 73.8(6) . . ?
O12 W5 O18 73.7(6) . . ?
O15 W5 O18 84.6(6) . . ?
O3 W5 O18 83.8(6) 4_655 . ?
O20 W6 O13 102.1(7) . 4_655 ?
O20 W6 O1 99.7(7) . . ?
O13 W6 O1 158.2(7) 4_655 . ?
O20 W6 O4 101.9(8) . . ?
O13 W6 O4 87.0(7) 4_655 . ?
O1 W6 O4 87.8(7) . . ?
O20 W6 O14 100.0(8) . . ?
O13 W6 O14 88.6(7) 4_655 . ?
O1 W6 O14 88.4(7) . . ?
O4 W6 O14 158.1(7) . . ?
O20 W6 O18 170.0(7) . . ?
O13 W6 O18 85.6(6) 4_655 . ?
O1 W6 O18 72.8(6) . . ?
O4 W6 O18 84.7(6) . . ?
O14 W6 O18 73.6(6) . . ?
W5 O1 W6 122.1(8) . . ?
W1 O3 W5 152.9(9) . 4_655 ?
W3 O4 W6 149.6(9) . . ?
W3 O5 W4 151.0(9) 4_655 . ?
W2 O6 W3 122.2(8) . . ?
W3 O7 W1 121.7(8) . . ?
W1 O8 W2 120.0(8) . . ?
V1 O9 W1 124.8(8) . . ?
V1 O9 W2 123.9(8) . . ?
W1 O9 W2 91.2(5) . . ?
V1 O9 W3 124.3(8) . . ?
W1 O9 W3 91.3(5) . . ?
W2 O9 W3 91.5(5) . . ?
W1 O10 Co1 151.6(10) . . ?
W1 O11 W2 148.6(10) . 4_655 ?
W4 O12 W5 121.4(9) . . ?
W6 O13 W4 150.8(10) 4_655 . ?
W4 O14 W6 121.1(8) . . ?
W2 O15 W5 151.3(9) . . ?
V1 O18 W5 124.9(8) . . ?
V1 O18 W4 124.0(8) . . ?
W5 O18 W4 91.5(5) . . ?
V1 O18 W6 124.3(8) . . ?
W5 O18 W6 91.3(5) . . ?
W4 O18 W6 90.8(5) . . ?
C6 N1 C14 105(2) . . ?
C6 N1 Co1 123.2(17) . . ?
C14 N1 Co1 130.7(19) . . ?
C6 N2 C13 106(2) . . ?
C6 N2 C12 125(2) . . ?
C13 N2 C12 130(2) . . ?
C4 N3 C9 107(2) . . ?
C4 N3 Co1 126.9(18) . 3_446 ?
C9 N3 Co1 125.9(17) . 3_446 ?
C4 N4 C3 107(2) . . ?
C4 N4 C7 123(2) . . ?
C3 N4 C7 131(2) . . ?
C8 C1 C5 121(3) . . ?
C8 C1 H1A 119.6 . . ?
C5 C1 H1A 119.6 . . ?
C5 C2 C10 119(3) . . ?
C5 C2 C7 121(2) . . ?
C10 C2 C7 120(2) . . ?
C9 C3 N4 107(2) . . ?
C9 C3 H3A 126.3 . . ?
N4 C3 H3A 126.3 . . ?
N3 C4 N4 110(2) . . ?
N3 C4 H4A 125.2 . . ?
N4 C4 H4A 125.2 . . ?
C2 C5 C1 121(3) . . ?
C2 C5 H5A 119.7 . . ?
C1 C5 H5A 119.7 . . ?
N1 C6 N2 112(2) . . ?
N1 C6 H6A 124.2 . . ?
N2 C6 H6A 124.2 . . ?
N4 C7 C2 113(2) . . ?
N4 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C1 C8 C11 119(2) . . ?
C1 C8 C12 121(3) . . ?
C11 C8 C12 121(3) . . ?
C3 C9 N3 110(2) . . ?
C3 C9 H9A 125.2 . . ?
N3 C9 H9A 125.2 . . ?
C11 C10 C2 120(3) . . ?
C11 C10 H10A 120.1 . . ?
C2 C10 H10A 120.1 . . ?
C10 C11 C8 121(2) . . ?
C10 C11 H11A 119.6 . . ?
C8 C11 H11A 119.6 . . ?
N2 C12 C8 112(2) . . ?
N2 C12 H12A 109.2 . . ?
C8 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C8 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 N2 106(2) . . ?
C14 C13 H13A 127.1 . . ?
N2 C13 H13A 127.1 . . ?
C13 C14 N1 112(3) . . ?
C13 C14 H14A 123.9 . . ?
N1 C14 H14A 123.9 . . ?
C30 N5 C31 111(3) . . ?
C36 N6 C31 119(4) . . ?
C36 N6 C32A 117(4) . . ?
C31 N6 C32A 123(4) . . ?
C36 N6 C32 85(3) . . ?
C31 N6 C32 154(4) . . ?
C32A N6 C32 32(3) . . ?
N5 C30 C36 114(4) . . ?
C35 C33 C34 136(2) . . ?
C35 C33 C32 136(3) . . ?
C34 C33 C32 87.7(8) . . ?
C35 C33 C32A 100(4) . . ?
C34 C33 C32A 124(4) . . ?
C32 C33 C32A 37(4) . . ?
C33 C34 C34 104(2) . 4_655 ?
N5 C31 N6 95(3) . . ?
C35 C35 C33 115(3) 4_655 . ?
N6 C36 C30 100(4) . . ?
C33 C32 N6 100(4) . . ?
C33 C32A N6 111(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.682
_refine_diff_density_min         -3.641
_refine_diff_density_rms         0.416
_database_code_depnum_ccdc_archive 'CCDC 931765'