# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Ai-Hua Yuan'
_publ_contact_author_email       zhmiao119@sina.com
loop_
_publ_author_name
'Ai-Hua Yuan'
'Su-Yan Qian'
'Wen-Yan Liu'
'Hu Zhou'
'You Song'

data_1
_database_code_depnum_ccdc_archive 'CCDC 759976'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H36 N12 Ni W, C8 H19 N2, 2(C3 H7 N O), 0.5(H1.20 O0.60), 0.7(H2 O)'
_chemical_formula_sum            'C38 H71 N16 Ni O3 W'
_chemical_formula_weight         1042.67

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'
Ni Ni 0.3393 1.1124 '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 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.2611(12)
_cell_length_b                   17.378(2)
_cell_length_c                   18.191(3)
_cell_angle_alpha                116.1960(10)
_cell_angle_beta                 91.363(2)
_cell_angle_gamma                104.822(3)
_cell_volume                     2507.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4927
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1074
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_process_details   'SADABS, Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19568
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9729
_reflns_number_gt                8162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/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         9729
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
C1 C 0.9189(6) 0.5881(4) 0.3875(3) 0.0317(11) Uani 1 1 d . . .
C2 C 0.6861(7) 0.6606(4) 0.4075(4) 0.0396(13) Uani 1 1 d . . .
C3 C 0.9474(6) 0.7409(3) 0.3810(4) 0.0395(13) Uani 1 1 d . . .
C4 C 0.6871(6) 0.6994(4) 0.2799(3) 0.0326(11) Uani 1 1 d . . .
C5 C 0.9414(6) 0.6491(4) 0.2234(4) 0.0384(13) Uani 1 1 d . . .
C6 C 0.6593(6) 0.5428(4) 0.1795(4) 0.0366(12) Uani 1 1 d . . .
C7 C 0.8841(7) 0.4971(4) 0.2286(4) 0.0390(13) Uani 1 1 d . . .
C8 C 0.6287(7) 0.4955(4) 0.2994(4) 0.0440(14) Uani 1 1 d . . .
C9 C 0.7651(7) 0.6513(4) -0.0103(4) 0.0493(15) Uani 1 1 d . . .
C10 C 0.6885(7) 0.7153(4) 0.0583(4) 0.0417(13) Uani 1 1 d . . .
H10A H 0.7206 0.7170 0.1103 0.050 Uiso 1 1 calc R . .
H10B H 0.7320 0.7752 0.0645 0.050 Uiso 1 1 calc R . .
C11 C 0.5180(8) 0.6971(4) 0.0491(4) 0.0510(15) Uani 1 1 d . . .
H11 H 0.4800 0.6785 -0.0088 0.061 Uiso 1 1 calc R . .
C12 C 0.2818(7) 0.5931(4) 0.0582(4) 0.0471(15) Uani 1 1 d . . .
H12A H 0.2391 0.5805 0.0034 0.056 Uiso 1 1 calc R . .
H12B H 0.2495 0.6417 0.0990 0.056 Uiso 1 1 calc R . .
C13 C 0.2268(7) 0.5104(4) 0.0703(4) 0.0466(14) Uani 1 1 d . . .
H13A H 0.2696 0.5226 0.1249 0.056 Uiso 1 1 calc R . .
H13B H 0.1174 0.4927 0.0656 0.056 Uiso 1 1 calc R . .
C14 C 0.9325(7) 0.6934(5) 0.0086(4) 0.0582(18) Uani 1 1 d . . .
H14A H 0.9713 0.6957 0.0592 0.087 Uiso 1 1 calc R . .
H14B H 0.9555 0.7532 0.0147 0.087 Uiso 1 1 calc R . .
H14C H 0.9785 0.6584 -0.0360 0.087 Uiso 1 1 calc R . .
C15 C 0.7142(7) 0.6400(4) -0.0953(4) 0.0486(15) Uani 1 1 d . . .
H15B H 0.7983 0.6679 -0.1140 0.058 Uiso 1 1 calc R . .
H15C H 0.6357 0.6679 -0.0920 0.058 Uiso 1 1 calc R . .
H15A H 0.6762 0.5773 -0.1338 0.058 Uiso 1 1 calc R . .
C16 C 0.4739(8) 0.7803(5) 0.1037(4) 0.0569(17) Uani 1 1 d . . .
H16B H 0.5629 0.8312 0.1283 0.085 Uiso 1 1 calc R . .
H16C H 0.4247 0.7718 0.1465 0.085 Uiso 1 1 calc R . .
H16A H 0.4061 0.7907 0.0707 0.085 Uiso 1 1 calc R . .
C17 C 1.0389(7) 0.3329(4) 0.3431(3) 0.0386(13) Uani 1 1 d . . .
C18 C 0.8687(8) 0.3128(5) 0.3226(4) 0.0538(16) Uani 1 1 d . . .
H18A H 0.8523 0.3511 0.2994 0.065 Uiso 1 1 calc R . .
H18B H 0.8295 0.2513 0.2791 0.065 Uiso 1 1 calc R . .
C19 C 0.7745(8) 0.3237(5) 0.3909(5) 0.0635(19) Uani 1 1 d . . .
H19 H 0.8154 0.3030 0.4266 0.076 Uiso 1 1 calc R . .
C20 C 0.6860(8) 0.4367(5) 0.5077(4) 0.0542(17) Uani 1 1 d . . .
H20A H 0.6992 0.4066 0.5402 0.065 Uiso 1 1 calc R . .
H20B H 0.5804 0.4150 0.4830 0.065 Uiso 1 1 calc R . .
C21 C 0.7322(7) 0.5384(4) 0.5633(4) 0.0515(16) Uani 1 1 d . . .
H21A H 0.7154 0.5683 0.5311 0.062 Uiso 1 1 calc R . .
H21B H 0.6718 0.5527 0.6076 0.062 Uiso 1 1 calc R . .
C22 C 1.0789(7) 0.2748(4) 0.3816(4) 0.0480(15) Uani 1 1 d . . .
H22A H 1.1859 0.2834 0.3867 0.072 Uiso 1 1 calc R . .
H22B H 1.0263 0.2126 0.3464 0.072 Uiso 1 1 calc R . .
H22C H 1.0490 0.2929 0.4355 0.072 Uiso 1 1 calc R . .
C23 C 1.1054(8) 0.3095(4) 0.2614(4) 0.0494(15) Uani 1 1 d . . .
H23B H 1.0279 0.2663 0.2153 0.074 Uiso 1 1 calc R . .
H23C H 1.1864 0.2848 0.2627 0.074 Uiso 1 1 calc R . .
H23A H 1.1433 0.3629 0.2554 0.074 Uiso 1 1 calc R . .
C24 C 0.6058(7) 0.2633(5) 0.3535(4) 0.0565(18) Uani 1 1 d . . .
H24A H 0.5432 0.2795 0.3959 0.085 Uiso 1 1 calc R . .
H24B H 0.6006 0.2013 0.3332 0.085 Uiso 1 1 calc R . .
H24C H 0.5709 0.2724 0.3087 0.085 Uiso 1 1 calc R . .
C25 C 1.1048(7) 0.9867(5) 0.3205(4) 0.0556(17) Uani 1 1 d . . .
C26 C 0.9725(7) 1.0321(4) 0.3323(4) 0.0520(16) Uani 1 1 d . . .
H26A H 1.0087 1.0920 0.3786 0.062 Uiso 1 1 calc R . .
H26B H 0.9516 1.0384 0.2831 0.062 Uiso 1 1 calc R . .
C27 C 0.8228(8) 0.9822(4) 0.3478(4) 0.0513(16) Uani 1 1 d . . .
H27 H 0.7920 0.9179 0.3089 0.062 Uiso 1 1 calc R . .
C28 C 0.7170(7) 0.9438(5) 0.4567(5) 0.0553(17) Uani 1 1 d . . .
H28A H 0.6764 0.8862 0.4077 0.066 Uiso 1 1 calc R . .
H28B H 0.6360 0.9712 0.4713 0.066 Uiso 1 1 calc R . .
C29 C 0.7682(7) 0.9283(4) 0.5265(4) 0.0486(15) Uani 1 1 d . . .
H29A H 0.8468 0.8989 0.5122 0.058 Uiso 1 1 calc R . .
H29B H 0.6841 0.8900 0.5371 0.058 Uiso 1 1 calc R . .
C30 C 1.2365(8) 1.0410(4) 0.2979(4) 0.0519(16) Uani 1 1 d . . .
H30B H 1.2122 1.0292 0.2416 0.062 Uiso 1 1 calc R . .
H30C H 1.3255 1.0241 0.3035 0.062 Uiso 1 1 calc R . .
H30A H 1.2548 1.1038 0.3343 0.062 Uiso 1 1 calc R . .
C31 C 1.0493(8) 0.8864(4) 0.2507(4) 0.0521(16) Uani 1 1 d . . .
H31A H 1.1302 0.8600 0.2452 0.078 Uiso 1 1 calc R . .
H31B H 1.0186 0.8846 0.1990 0.078 Uiso 1 1 calc R . .
H31C H 0.9651 0.8535 0.2653 0.078 Uiso 1 1 calc R . .
C32 C 0.6994(7) 1.0262(4) 0.3419(4) 0.0459(14) Uani 1 1 d . . .
H32A H 0.6210 1.0135 0.3720 0.069 Uiso 1 1 calc R . .
H32B H 0.6572 1.0023 0.2847 0.069 Uiso 1 1 calc R . .
H32C H 0.7439 1.0900 0.3652 0.069 Uiso 1 1 calc R . .
C33 C 0.2999(7) 0.6529(4) 0.3155(4) 0.0490(15) Uani 1 1 d . . .
H33A H 0.2638 0.6336 0.2584 0.073 Uiso 1 1 calc R . .
H33B H 0.2252 0.6229 0.3374 0.073 Uiso 1 1 calc R . .
H33C H 0.3921 0.6383 0.3194 0.073 Uiso 1 1 calc R . .
C34 C 0.3527(8) 0.7878(5) 0.4544(4) 0.0547(16) Uani 1 1 d . . .
H34A H 0.3575 0.8502 0.4794 0.082 Uiso 1 1 calc R . .
H34B H 0.4459 0.7820 0.4722 0.082 Uiso 1 1 calc R . .
H34C H 0.2705 0.7558 0.4710 0.082 Uiso 1 1 calc R . .
C35 C 0.3286(6) 0.8021(4) 0.3267(4) 0.0416(13) Uani 1 1 d . . .
H35 H 0.3099 0.7749 0.2690 0.050 Uiso 1 1 calc R . .
C36 C 0.5208(7) 0.1475(5) 0.1045(5) 0.065(2) Uani 1 1 d . . .
H36 H 0.5142 0.1917 0.0900 0.077 Uiso 1 1 calc R . .
C37 C 0.7762(8) 0.1720(5) 0.0720(5) 0.0617(19) Uani 1 1 d . . .
H37B H 0.8375 0.1334 0.0463 0.074 Uiso 1 1 calc R . .
H37C H 0.8366 0.2258 0.1190 0.074 Uiso 1 1 calc R . .
H37A H 0.7364 0.1873 0.0327 0.074 Uiso 1 1 calc R . .
C38 C 0.6715(8) 0.0581(5) 0.1232(5) 0.065(2) Uani 1 1 d . . .
H38A H 0.6499 0.0730 0.1784 0.078 Uiso 1 1 calc R . .
H38C H 0.7748 0.0577 0.1212 0.078 Uiso 1 1 calc R . .
H38B H 0.6057 -0.0002 0.0851 0.078 Uiso 1 1 calc R . .
N1 N 0.9732(5) 0.5742(3) 0.4356(3) 0.0370(10) Uani 1 1 d . . .
N2 N 0.6378(6) 0.6921(3) 0.4668(3) 0.0476(13) Uani 1 1 d . . .
N3 N 1.0243(6) 0.8105(3) 0.4247(3) 0.0454(12) Uani 1 1 d . . .
N4 N 0.6312(7) 0.7431(4) 0.2679(3) 0.0509(13) Uani 1 1 d . . .
N5 N 1.0153(5) 0.6651(3) 0.1799(3) 0.0410(11) Uani 1 1 d . . .
N6 N 0.5898(6) 0.5119(3) 0.1137(3) 0.0466(12) Uani 1 1 d . . .
N7 N 0.9300(6) 0.4403(4) 0.1926(3) 0.0517(13) Uani 1 1 d . . .
N8 N 0.5470(6) 0.4373(3) 0.3016(3) 0.0465(12) Uani 1 1 d . . .
N9 N 0.7238(5) 0.5633(4) -0.0044(3) 0.0439(12) Uani 1 1 d . . .
H9A H 0.778(8) 0.576(5) 0.044(4) 0.053 Uiso 1 1 d . . .
N10 N 0.4506(6) 0.6200(3) 0.0674(3) 0.0416(11) Uani 1 1 d . . .
H10E H 0.485(8) 0.639(5) 0.122(4) 0.050 Uiso 1 1 d . . .
N11 N 1.1050(6) 0.4305(4) 0.4014(3) 0.0471(13) Uani 1 1 d . . .
H11B H 1.103(8) 0.457(5) 0.368(5) 0.056 Uiso 1 1 d . . .
N12 N 0.7828(6) 0.4172(4) 0.4415(4) 0.0458(12) Uani 1 1 d . . .
H12E H 0.753(8) 0.437(5) 0.407(4) 0.055 Uiso 1 1 d . . .
N13 N 1.1674(10) 0.9752(4) 0.3918(5) 0.080(2) Uani 1 1 d . . .
H13C H 1.242(16) 0.950(9) 0.377(9) 0.096 Uiso 0.75 1 d P . .
H13D H 1.094(15) 0.939(9) 0.403(8) 0.096 Uiso 0.75 1 d P . .
N14 N 0.8325(7) 0.9987(4) 0.4374(4) 0.0569(15) Uani 1 1 d . . .
H14D H 0.921(13) 0.993(7) 0.452(7) 0.068 Uiso 0.75 1 d P . .
H14E H 0.835(12) 1.056(8) 0.470(7) 0.068 Uiso 0.75 1 d P . .
N15 N 0.3281(6) 0.7502(3) 0.3630(4) 0.0511(13) Uani 1 1 d . . .
N16 N 0.6473(8) 0.1242(4) 0.1002(4) 0.0634(16) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.0000 0.0353(2) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.5000 0.5000 0.0366(2) Uani 1 2 d S . .
O1 O 0.3522(5) 0.8841(3) 0.3651(3) 0.0523(11) Uani 1 1 d . . .
O2 O 0.4097(5) 0.1104(3) 0.1280(3) 0.0524(11) Uani 1 1 d . . .
O3 O 0.3120(13) 0.9262(7) 0.1231(7) 0.053(3) Uani 0.40 1 d P . .
H3A H 0.2466 0.9181 0.0848 0.064 Uiso 0.40 1 d PR . .
H3C H 0.3861 0.9721 0.1336 0.064 Uiso 0.40 1 d PR . .
O4 O 0.8844(18) 0.8264(12) 0.9170(12) 0.066(5) Uani 0.30 1 d P . .
H4A H 0.9062 0.8773 0.9177 0.080 Uiso 0.30 1 d PR . .
H4B H 0.8083 0.8202 0.9413 0.080 Uiso 0.30 1 d PR . .
O5 O 0.0000 0.0000 1.0000 0.052(3) Uani 0.60 2 d SP . .
H5D H 0.0403 0.0566 1.0258 0.062 Uiso 0.30 1 d PR . .
H5C H 0.0265 -0.0207 0.9523 0.062 Uiso 0.30 1 d PR . .
W1 W 0.79436(2) 0.608855(14) 0.298679(13) 0.02739(7) Uani 1 1 d . . .

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
C1 0.032(3) 0.035(3) 0.031(3) 0.016(2) 0.002(2) 0.014(2)
C2 0.047(3) 0.031(3) 0.045(3) 0.015(3) 0.018(3) 0.022(3)
C3 0.035(3) 0.019(2) 0.048(3) 0.002(2) 0.002(2) 0.006(2)
C4 0.034(3) 0.038(3) 0.025(3) 0.015(2) 0.001(2) 0.008(2)
C5 0.031(3) 0.040(3) 0.042(3) 0.017(3) 0.019(2) 0.010(2)
C6 0.032(3) 0.038(3) 0.035(3) 0.013(2) -0.002(2) 0.011(2)
C7 0.054(4) 0.032(3) 0.039(3) 0.019(2) 0.021(3) 0.019(3)
C8 0.046(3) 0.037(3) 0.038(3) 0.019(3) 0.001(3) -0.008(3)
C9 0.046(4) 0.047(3) 0.041(3) 0.016(3) 0.006(3) 0.001(3)
C10 0.045(3) 0.031(3) 0.042(3) 0.018(3) 0.005(3) 0.000(2)
C11 0.059(4) 0.044(3) 0.039(3) 0.013(3) 0.004(3) 0.009(3)
C12 0.041(3) 0.049(4) 0.039(3) 0.010(3) 0.014(3) 0.014(3)
C13 0.040(3) 0.051(4) 0.043(3) 0.016(3) 0.015(3) 0.014(3)
C14 0.045(4) 0.059(4) 0.055(4) 0.020(3) 0.021(3) 0.001(3)
C15 0.037(3) 0.049(4) 0.051(4) 0.020(3) 0.015(3) 0.002(3)
C16 0.058(4) 0.056(4) 0.052(4) 0.020(3) 0.022(3) 0.015(3)
C17 0.048(3) 0.036(3) 0.033(3) 0.017(2) 0.016(2) 0.011(2)
C18 0.057(4) 0.061(4) 0.040(4) 0.022(3) -0.002(3) 0.016(3)
C19 0.051(4) 0.055(4) 0.060(5) 0.010(4) -0.005(3) 0.011(3)
C20 0.041(3) 0.063(4) 0.057(4) 0.027(4) 0.017(3) 0.013(3)
C21 0.037(3) 0.045(4) 0.056(4) 0.010(3) 0.009(3) 0.011(3)
C22 0.047(3) 0.041(3) 0.044(3) 0.006(3) 0.000(3) 0.018(3)
C23 0.058(4) 0.044(3) 0.041(3) 0.013(3) 0.012(3) 0.019(3)
C24 0.041(3) 0.049(4) 0.053(4) 0.015(3) -0.003(3) -0.012(3)
C25 0.038(3) 0.058(4) 0.054(4) 0.011(3) 0.002(3) 0.015(3)
C26 0.047(4) 0.047(4) 0.055(4) 0.015(3) -0.001(3) 0.019(3)
C27 0.063(4) 0.034(3) 0.054(4) 0.015(3) 0.005(3) 0.020(3)
C28 0.040(3) 0.046(4) 0.061(4) 0.014(3) -0.004(3) 0.003(3)
C29 0.040(3) 0.047(3) 0.055(4) 0.025(3) 0.007(3) 0.004(3)
C30 0.054(4) 0.048(4) 0.044(4) 0.012(3) 0.015(3) 0.017(3)
C31 0.048(4) 0.046(4) 0.053(4) 0.016(3) 0.002(3) 0.012(3)
C32 0.049(4) 0.048(4) 0.039(3) 0.016(3) -0.001(3) 0.018(3)
C33 0.044(3) 0.055(4) 0.047(4) 0.020(3) 0.016(3) 0.019(3)
C34 0.049(4) 0.045(4) 0.057(4) 0.013(3) 0.005(3) 0.012(3)
C35 0.036(3) 0.047(3) 0.044(3) 0.018(3) 0.019(3) 0.021(3)
C36 0.027(3) 0.071(5) 0.074(5) 0.020(4) 0.027(3) 0.004(3)
C37 0.052(4) 0.056(4) 0.063(5) 0.024(4) 0.005(3) 0.002(3)
C38 0.045(4) 0.064(5) 0.049(4) 0.005(3) 0.003(3) -0.003(3)
N1 0.034(2) 0.039(3) 0.039(3) 0.019(2) 0.002(2) 0.013(2)
N2 0.038(3) 0.040(3) 0.051(3) 0.011(2) 0.019(2) 0.008(2)
N3 0.038(3) 0.036(3) 0.057(3) 0.016(2) -0.003(2) 0.012(2)
N4 0.067(4) 0.049(3) 0.045(3) 0.024(3) 0.002(3) 0.028(3)
N5 0.035(3) 0.048(3) 0.036(3) 0.013(2) 0.011(2) 0.018(2)
N6 0.059(3) 0.033(3) 0.051(3) 0.025(2) 0.005(3) 0.008(2)
N7 0.052(3) 0.045(3) 0.053(3) 0.014(3) 0.017(3) 0.024(3)
N8 0.043(3) 0.041(3) 0.044(3) 0.017(2) 0.010(2) 0.000(2)
N9 0.027(2) 0.056(3) 0.042(3) 0.019(3) 0.008(2) 0.009(2)
N10 0.050(3) 0.041(3) 0.034(3) 0.014(2) 0.012(2) 0.017(2)
N11 0.047(3) 0.041(3) 0.047(3) 0.014(2) 0.023(2) 0.015(2)
N12 0.036(3) 0.046(3) 0.064(3) 0.033(3) 0.005(2) 0.012(2)
N13 0.085(5) 0.047(4) 0.079(5) 0.032(4) -0.036(4) -0.027(3)
N14 0.059(4) 0.040(3) 0.043(3) 0.009(3) -0.015(3) -0.010(3)
N15 0.042(3) 0.038(3) 0.057(3) 0.007(3) 0.008(2) 0.014(2)
N16 0.076(4) 0.055(4) 0.071(4) 0.034(3) 0.015(3) 0.027(3)
Ni1 0.0302(5) 0.0307(5) 0.0386(5) 0.0106(4) 0.0019(4) 0.0092(4)
Ni2 0.0431(6) 0.0345(5) 0.0290(5) 0.0123(4) 0.0044(4) 0.0110(4)
O1 0.048(3) 0.041(2) 0.053(3) 0.008(2) 0.006(2) 0.015(2)
O2 0.063(3) 0.050(3) 0.047(3) 0.024(2) 0.015(2) 0.020(2)
O3 0.049(6) 0.041(6) 0.066(7) 0.018(5) 0.008(5) 0.020(5)
O4 0.044(9) 0.075(11) 0.106(14) 0.058(11) 0.021(9) 0.028(8)
O5 0.055(6) 0.050(6) 0.037(5) 0.008(5) 0.007(5) 0.017(5)
W1 0.02657(11) 0.02855(11) 0.02766(11) 0.01288(8) 0.00266(7) 0.00953(7)

_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
C1 N1 1.143(7) . ?
C1 W1 2.170(5) . ?
C2 N2 1.137(7) . ?
C2 W1 2.171(5) . ?
C3 N3 1.135(7) . ?
C3 W1 2.172(5) . ?
C4 N4 1.112(7) . ?
C4 W1 2.199(6) . ?
C5 N5 1.138(7) . ?
C5 W1 2.160(5) . ?
C6 N6 1.163(7) . ?
C6 W1 2.127(6) . ?
C7 N7 1.114(7) . ?
C7 W1 2.186(5) . ?
C8 N8 1.116(7) . ?
C8 W1 2.170(5) . ?
C9 C14 1.493(9) . ?
C9 C15 1.518(9) . ?
C9 N9 1.532(8) . ?
C9 C10 1.587(9) . ?
C10 C11 1.519(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N10 1.508(8) . ?
C11 C16 1.516(9) . ?
C11 H11 0.9800 . ?
C12 N10 1.495(8) . ?
C12 C13 1.513(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N9 1.502(8) 2_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C17 N11 1.492(7) . ?
C17 C18 1.523(9) . ?
C17 C23 1.547(8) . ?
C17 C22 1.566(8) . ?
C18 C19 1.507(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N12 1.451(9) . ?
C19 C24 1.576(9) . ?
C19 H19 0.9800 . ?
C20 N12 1.488(8) . ?
C20 C21 1.532(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N11 1.486(8) 2_766 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N13 1.520(10) . ?
C25 C30 1.524(9) . ?
C25 C31 1.571(9) . ?
C25 C26 1.590(9) . ?
C26 C27 1.540(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N14 1.522(9) . ?
C27 C32 1.554(9) . ?
C27 H27 0.9800 . ?
C28 N14 1.403(9) . ?
C28 C29 1.500(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N13 1.619(9) 2_776 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30A 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N15 1.467(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N15 1.479(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O1 1.233(7) . ?
C35 N15 1.333(8) . ?
C35 H35 0.9300 . ?
C36 O2 1.257(8) . ?
C36 N16 1.328(9) . ?
C36 H36 0.9300 . ?
C37 N16 1.508(9) . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37A 0.9600 . ?
C38 N16 1.447(10) . ?
C38 H38A 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38B 0.9600 . ?
N1 Ni2 2.139(5) . ?
N6 Ni1 2.113(5) . ?
N9 C13 1.502(8) 2_665 ?
N9 Ni1 2.105(5) . ?
N9 H9A 0.91(7) . ?
N10 Ni1 2.078(5) . ?
N10 H10E 0.91(7) . ?
N11 C21 1.486(8) 2_766 ?
N11 Ni2 2.097(5) . ?
N11 H11B 0.91(7) . ?
N12 Ni2 2.077(5) . ?
N12 H12E 0.91(7) . ?
N13 C29 1.619(9) 2_776 ?
N13 H13C 0.90(14) . ?
N13 H13D 0.90(13) . ?
N14 H14D 0.90(11) . ?
N14 H14E 0.90(11) . ?
Ni1 N10 2.078(5) 2_665 ?
Ni1 N9 2.105(5) 2_665 ?
Ni1 N6 2.113(5) 2_665 ?
Ni2 N12 2.077(5) 2_766 ?
Ni2 N11 2.097(5) 2_766 ?
Ni2 N1 2.139(5) 2_766 ?
O3 H3A 0.8499 . ?
O3 H3C 0.8500 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O5 H5D 0.8500 . ?
O5 H5C 0.8500 . ?

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 C1 W1 174.3(5) . . ?
N2 C2 W1 175.6(6) . . ?
N3 C3 W1 178.3(5) . . ?
N4 C4 W1 177.8(5) . . ?
N5 C5 W1 175.9(5) . . ?
N6 C6 W1 175.4(5) . . ?
N7 C7 W1 179.7(5) . . ?
N8 C8 W1 177.6(6) . . ?
C14 C9 C15 106.7(5) . . ?
C14 C9 N9 110.5(6) . . ?
C15 C9 N9 113.8(5) . . ?
C14 C9 C10 109.2(5) . . ?
C15 C9 C10 110.9(6) . . ?
N9 C9 C10 105.8(5) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10A 107.0 . . ?
C9 C10 H10A 107.0 . . ?
C11 C10 H10B 107.0 . . ?
C9 C10 H10B 107.0 . . ?
H10A C10 H10B 106.7 . . ?
N10 C11 C16 112.3(5) . . ?
N10 C11 C10 108.2(5) . . ?
C16 C11 C10 111.8(5) . . ?
N10 C11 H11 108.1 . . ?
C16 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
N10 C12 C13 109.1(5) . . ?
N10 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N10 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N9 C13 C12 107.7(5) 2_665 . ?
N9 C13 H13A 110.2 2_665 . ?
C12 C13 H13A 110.2 . . ?
N9 C13 H13B 110.2 2_665 . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
N11 C17 C18 108.7(5) . . ?
N11 C17 C23 109.8(5) . . ?
C18 C17 C23 108.1(5) . . ?
N11 C17 C22 110.4(5) . . ?
C18 C17 C22 112.0(5) . . ?
C23 C17 C22 107.8(5) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
N12 C19 C18 111.2(6) . . ?
N12 C19 C24 111.3(6) . . ?
C18 C19 C24 110.4(6) . . ?
N12 C19 H19 107.9 . . ?
C18 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
N12 C20 C21 108.4(5) . . ?
N12 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
N12 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
N11 C21 C20 108.6(5) 2_766 . ?
N11 C21 H21A 110.0 2_766 . ?
C20 C21 H21A 110.0 . . ?
N11 C21 H21B 110.0 2_766 . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 C30 107.6(6) . . ?
N13 C25 C31 100.8(6) . . ?
C30 C25 C31 110.4(6) . . ?
N13 C25 C26 118.9(7) . . ?
C30 C25 C26 108.1(6) . . ?
C31 C25 C26 110.8(5) . . ?
C27 C26 C25 116.3(6) . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
N14 C27 C26 111.3(6) . . ?
N14 C27 C32 101.8(5) . . ?
C26 C27 C32 109.0(5) . . ?
N14 C27 H27 111.5 . . ?
C26 C27 H27 111.5 . . ?
C32 C27 H27 111.5 . . ?
N14 C28 C29 113.6(6) . . ?
N14 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N14 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 N13 108.2(5) . 2_776 ?
C28 C29 H29A 110.1 . . ?
N13 C29 H29A 110.1 2_776 . ?
C28 C29 H29B 110.1 . . ?
N13 C29 H29B 110.1 2_776 . ?
H29A C29 H29B 108.4 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N15 C33 H33A 109.5 . . ?
N15 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N15 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 N15 123.8(6) . . ?
O1 C35 H35 118.1 . . ?
N15 C35 H35 118.1 . . ?
O2 C36 N16 120.7(8) . . ?
O2 C36 H36 119.7 . . ?
N16 C36 H36 119.7 . . ?
N16 C37 H37B 109.5 . . ?
N16 C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N16 C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
N16 C38 H38A 109.5 . . ?
N16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
N16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C1 N1 Ni2 156.8(4) . . ?
C6 N6 Ni1 160.5(5) . . ?
C13 N9 C9 114.3(5) 2_665 . ?
C13 N9 Ni1 104.4(4) 2_665 . ?
C9 N9 Ni1 121.3(4) . . ?
C13 N9 H9A 105(4) 2_665 . ?
C9 N9 H9A 105(4) . . ?
Ni1 N9 H9A 105(4) . . ?
C12 N10 C11 113.9(5) . . ?
C12 N10 Ni1 104.3(4) . . ?
C11 N10 Ni1 118.3(4) . . ?
C12 N10 H10E 107(4) . . ?
C11 N10 H10E 107(4) . . ?
Ni1 N10 H10E 107(4) . . ?
C21 N11 C17 116.9(5) 2_766 . ?
C21 N11 Ni2 105.1(4) 2_766 . ?
C17 N11 Ni2 122.5(4) . . ?
C21 N11 H11B 103(5) 2_766 . ?
C17 N11 H11B 103(5) . . ?
Ni2 N11 H11B 103(5) . . ?
C19 N12 C20 116.7(6) . . ?
C19 N12 Ni2 113.8(4) . . ?
C20 N12 Ni2 105.8(4) . . ?
C19 N12 H12E 107(5) . . ?
C20 N12 H12E 107(4) . . ?
Ni2 N12 H12E 107(4) . . ?
C25 N13 C29 110.3(6) . 2_776 ?
C25 N13 H13C 110(9) . . ?
C29 N13 H13C 110(9) 2_776 . ?
C25 N13 H13D 110(8) . . ?
C29 N13 H13D 110(8) 2_776 . ?
H13C N13 H13D 108(10) . . ?
C28 N14 C27 117.5(5) . . ?
C28 N14 H14D 108(7) . . ?
C27 N14 H14D 108(7) . . ?
C28 N14 H14E 108(7) . . ?
C27 N14 H14E 108(7) . . ?
H14D N14 H14E 107(10) . . ?
C35 N15 C33 122.4(6) . . ?
C35 N15 C34 121.5(5) . . ?
C33 N15 C34 116.1(6) . . ?
C36 N16 C38 124.4(7) . . ?
C36 N16 C37 117.7(6) . . ?
C38 N16 C37 117.9(6) . . ?
N10 Ni1 N10 180.000(1) . 2_665 ?
N10 Ni1 N9 85.9(2) . 2_665 ?
N10 Ni1 N9 94.1(2) 2_665 2_665 ?
N10 Ni1 N9 94.1(2) . . ?
N10 Ni1 N9 85.9(2) 2_665 . ?
N9 Ni1 N9 180.0(3) 2_665 . ?
N10 Ni1 N6 88.0(2) . . ?
N10 Ni1 N6 92.0(2) 2_665 . ?
N9 Ni1 N6 94.5(2) 2_665 . ?
N9 Ni1 N6 85.5(2) . . ?
N10 Ni1 N6 92.0(2) . 2_665 ?
N10 Ni1 N6 88.0(2) 2_665 2_665 ?
N9 Ni1 N6 85.5(2) 2_665 2_665 ?
N9 Ni1 N6 94.5(2) . 2_665 ?
N6 Ni1 N6 180.000(1) . 2_665 ?
N12 Ni2 N12 180.000(1) 2_766 . ?
N12 Ni2 N11 94.5(2) 2_766 2_766 ?
N12 Ni2 N11 85.5(2) . 2_766 ?
N12 Ni2 N11 85.5(2) 2_766 . ?
N12 Ni2 N11 94.5(2) . . ?
N11 Ni2 N11 180.0(3) 2_766 . ?
N12 Ni2 N1 86.63(19) 2_766 2_766 ?
N12 Ni2 N1 93.37(19) . 2_766 ?
N11 Ni2 N1 86.0(2) 2_766 2_766 ?
N11 Ni2 N1 94.0(2) . 2_766 ?
N12 Ni2 N1 93.37(19) 2_766 . ?
N12 Ni2 N1 86.63(19) . . ?
N11 Ni2 N1 94.0(2) 2_766 . ?
N11 Ni2 N1 86.0(2) . . ?
N1 Ni2 N1 180.000(1) 2_766 . ?
H3A O3 H3C 109.5 . . ?
H4A O4 H4B 109.5 . . ?
H5D O5 H5C 109.5 . . ?
C6 W1 C5 76.2(2) . . ?
C6 W1 C1 143.9(2) . . ?
C5 W1 C1 111.3(2) . . ?
C6 W1 C8 76.1(2) . . ?
C5 W1 C8 143.5(2) . . ?
C1 W1 C8 79.4(2) . . ?
C6 W1 C2 118.5(2) . . ?
C5 W1 C2 143.0(2) . . ?
C1 W1 C2 77.5(2) . . ?
C8 W1 C2 72.4(2) . . ?
C6 W1 C3 137.9(2) . . ?
C5 W1 C3 73.2(2) . . ?
C1 W1 C3 75.4(2) . . ?
C8 W1 C3 142.0(2) . . ?
C2 W1 C3 74.8(2) . . ?
C6 W1 C7 76.6(2) . . ?
C5 W1 C7 73.6(2) . . ?
C1 W1 C7 72.4(2) . . ?
C8 W1 C7 77.3(2) . . ?
C2 W1 C7 140.4(2) . . ?
C3 W1 C7 120.1(2) . . ?
C6 W1 C4 69.2(2) . . ?
C5 W1 C4 79.4(2) . . ?
C1 W1 C4 145.8(2) . . ?
C8 W1 C4 111.9(2) . . ?
C2 W1 C4 75.9(2) . . ?
C3 W1 C4 77.2(2) . . ?
C7 W1 C4 140.4(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
N10 H10E N4 0.91(7) 2.55(7) 3.415(8) 159(6) .
N12 H12E N8 0.91(7) 2.67(7) 3.504(8) 153(6) .
N13 H13D N3 0.90(13) 2.36(13) 3.149(9) 146(11) .
N14 H14D N13 0.90(11) 2.58(11) 3.309(12) 138(9) .
N13 H13C O1 0.90(14) 1.66(14) 2.533(10) 162(14) 1_655
N14 H14E N3 0.90(11) 2.27(11) 3.048(7) 144(9) 2_776
O3 H3C O2 0.85 2.41 3.056(12) 133.8 1_565
O4 H4A O5 0.85 1.93 2.603(18) 135.6 1_665
O5 H5D O4 0.85 1.75 2.603(19) 176.6 2_667

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.122

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 759977'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H101 N34 Ni3 W2, H1.60 O0.80, 3.2(H2 O)'
_chemical_formula_sum            'C55 H109 N34 Ni3 O4 W2'
_chemical_formula_weight         1854.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.0767(9)
_cell_length_b                   27.661(3)
_cell_length_c                   16.8542(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.062(2)
_cell_angle_gamma                90.00
_cell_volume                     4228.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4715
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1882
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32819
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8286
_reflns_number_gt                6180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/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         8286
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.6723(7) 0.3153(2) 0.4381(4) 0.0394(13) Uani 1 1 d . . .
C2 C 0.6770(7) 0.3990(2) 0.5026(3) 0.0357(13) Uani 1 1 d . . .
C3 C 0.8621(7) 0.3960(2) 0.6173(4) 0.0425(15) Uani 1 1 d . . .
C4 C 0.6466(8) 0.3170(2) 0.5902(4) 0.0472(15) Uani 1 1 d . . .
C5 C 0.9111(6) 0.3019(2) 0.6327(3) 0.0351(13) Uani 1 1 d . . .
C6 C 1.0675(7) 0.3509(2) 0.5376(4) 0.0382(14) Uani 1 1 d . . .
C7 C 0.9028(6) 0.27294(19) 0.4846(4) 0.0360(13) Uani 1 1 d . . .
C8 C 0.9013(8) 0.3730(2) 0.4184(4) 0.0456(15) Uani 1 1 d . . .
C9 C 0.4260(8) 0.3594(2) 0.2501(4) 0.0524(18) Uani 1 1 d . . .
H9A H 0.3475 0.3815 0.2339 0.063 Uiso 1 1 calc R . .
H9B H 0.4625 0.3691 0.3026 0.063 Uiso 1 1 calc R . .
C10 C 0.2476(7) 0.3054(2) 0.3109(4) 0.0491(17) Uani 1 1 d . . .
H10A H 0.1585 0.3207 0.2896 0.059 Uiso 1 1 calc R . .
H10B H 0.2768 0.3213 0.3603 0.059 Uiso 1 1 calc R . .
C11 C 0.2208(7) 0.2531(2) 0.3250(4) 0.0479(15) Uani 1 1 d . . .
H11A H 0.1885 0.2376 0.2758 0.058 Uiso 1 1 calc R . .
H11B H 0.1439 0.2492 0.3630 0.058 Uiso 1 1 calc R . .
C12 C 0.3723(7) 0.1750(2) 0.3580(4) 0.0410(14) Uani 1 1 d . . .
H12A H 0.2970 0.1627 0.3922 0.049 Uiso 1 1 calc R . .
H12B H 0.3496 0.1632 0.3047 0.049 Uiso 1 1 calc R . .
C13 C 0.6151(7) 0.1591(2) 0.3277(4) 0.0467(15) Uani 1 1 d . . .
H13A H 0.5703 0.1496 0.2770 0.056 Uiso 1 1 calc R . .
H13B H 0.6934 0.1363 0.3407 0.056 Uiso 1 1 calc R . .
C14 C 0.7987(6) 0.2147(2) 0.2617(4) 0.0431(15) Uani 1 1 d . . .
H14A H 0.7692 0.1990 0.2122 0.052 Uiso 1 1 calc R . .
H14B H 0.8885 0.1994 0.2821 0.052 Uiso 1 1 calc R . .
C15 C 0.8263(7) 0.2668(2) 0.2472(4) 0.0473(16) Uani 1 1 d . . .
H15A H 0.9020 0.2706 0.2084 0.057 Uiso 1 1 calc R . .
H15B H 0.8594 0.2826 0.2960 0.057 Uiso 1 1 calc R . .
C16 C 0.6812(7) 0.3433(2) 0.2169(4) 0.0462(15) Uani 1 1 d . . .
H16A H 0.7097 0.3545 0.2698 0.055 Uiso 1 1 calc R . .
H16B H 0.7541 0.3550 0.1808 0.055 Uiso 1 1 calc R . .
C17 C 0.4895(9) 0.3555(3) 0.1150(4) 0.0565(19) Uani 1 1 d . . .
H17A H 0.3834 0.3598 0.1138 0.068 Uiso 1 1 calc R . .
H17B H 0.5086 0.3221 0.1009 0.068 Uiso 1 1 calc R . .
C18 C 0.5523(9) 0.3877(3) 0.0518(4) 0.060(2) Uani 1 1 d . . .
H18A H 0.6409 0.3721 0.0339 0.072 Uiso 1 1 calc R . .
H18B H 0.4820 0.3878 0.0071 0.072 Uiso 1 1 calc R . .
C19 C 0.5915(8) 0.4398(2) 0.0696(4) 0.0516(17) Uani 1 1 d . . .
H19B H 0.6958 0.4425 0.0802 0.077 Uiso 1 1 calc R . .
H19C H 0.5400 0.4504 0.1152 0.077 Uiso 1 1 calc R . .
H19A H 0.5636 0.4596 0.0248 0.077 Uiso 1 1 calc R . .
C20 C 0.5567(14) 0.1630(4) 0.4639(7) 0.038(3) Uani 0.50 1 d P . .
H20A H 0.6631 0.1597 0.4658 0.046 Uiso 0.50 1 calc PR . .
H20B H 0.5363 0.1966 0.4757 0.046 Uiso 0.50 1 calc PR . .
C21 C 0.5111(14) 0.1389(5) 0.5212(6) 0.040(3) Uani 0.50 1 d P . .
H21A H 0.5344 0.1051 0.5131 0.048 Uiso 0.50 1 calc PR . .
H21B H 0.4047 0.1418 0.5221 0.048 Uiso 0.50 1 calc PR . .
C22 C 0.5792(15) 0.1553(5) 0.6037(7) 0.046(3) Uani 0.50 1 d P . .
H22A H 0.6822 0.1620 0.5988 0.069 Uiso 0.50 1 calc PR . .
H22B H 0.5670 0.1300 0.6420 0.069 Uiso 0.50 1 calc PR . .
H22C H 0.5299 0.1840 0.6209 0.069 Uiso 0.50 1 calc PR . .
C23 C 0.2009(7) 0.4710(2) 0.4733(4) 0.0448(15) Uani 1 1 d . . .
H23A H 0.1199 0.4488 0.4804 0.054 Uiso 1 1 calc R . .
H23B H 0.1621 0.5037 0.4721 0.054 Uiso 1 1 calc R . .
C24 C 0.2670(6) 0.4850(2) 0.6160(4) 0.0410(14) Uani 1 1 d . . .
H24A H 0.2374 0.5184 0.6084 0.049 Uiso 1 1 calc R . .
H24B H 0.1814 0.4670 0.6322 0.049 Uiso 1 1 calc R . .
C25 C 0.5005(8) 0.5175(2) 0.6739(4) 0.0489(16) Uani 1 1 d . . .
H25A H 0.4592 0.5492 0.6628 0.059 Uiso 1 1 calc R . .
H25B H 0.5545 0.5191 0.7245 0.059 Uiso 1 1 calc R . .
C26 C 0.7239(7) 0.5399(2) 0.6025(3) 0.0383(14) Uani 1 1 d . . .
H26A H 0.7940 0.5374 0.6471 0.046 Uiso 1 1 calc R . .
H26B H 0.6854 0.5726 0.6009 0.046 Uiso 1 1 calc R . .
C27 C 0.4240(7) 0.4319(2) 0.6967(4) 0.0471(16) Uani 1 1 d . . .
H27A H 0.4688 0.4184 0.6502 0.057 Uiso 1 1 calc R . .
H27B H 0.3357 0.4133 0.7063 0.057 Uiso 1 1 calc R . .
C28 C 0.5309(8) 0.4261(3) 0.7677(4) 0.0540(18) Uani 1 1 d . . .
H28A H 0.6173 0.4463 0.7618 0.065 Uiso 1 1 calc R . .
H28B H 0.5621 0.3927 0.7735 0.065 Uiso 1 1 calc R . .
C29 C 0.4446(8) 0.4422(3) 0.8391(4) 0.0522(17) Uani 1 1 d . . .
H29B H 0.3473 0.4520 0.8217 0.078 Uiso 1 1 calc R . .
H29C H 0.4944 0.4688 0.8649 0.078 Uiso 1 1 calc R . .
H29A H 0.4379 0.4158 0.8758 0.078 Uiso 1 1 calc R . .
N1 N 0.5975(6) 0.30058(17) 0.3855(3) 0.0380(11) Uani 1 1 d . . .
N2 N 0.6010(6) 0.43100(17) 0.4901(3) 0.0388(11) Uani 1 1 d . . .
N3 N 0.8719(6) 0.4264(2) 0.6646(3) 0.0499(14) Uani 1 1 d . . .
N4 N 0.5473(6) 0.30231(19) 0.6248(3) 0.0479(13) Uani 1 1 d . . .
N5 N 0.9505(6) 0.28175(18) 0.6885(3) 0.0440(12) Uani 1 1 d . . .
N6 N 1.1944(6) 0.35694(19) 0.5416(3) 0.0466(13) Uani 1 1 d . . .
N7 N 0.9364(6) 0.23555(18) 0.4590(3) 0.0484(13) Uani 1 1 d . . .
N8 N 0.9364(6) 0.38964(18) 0.3605(3) 0.0470(13) Uani 1 1 d . . .
N9 N 0.5442(6) 0.3631(2) 0.1949(3) 0.0467(14) Uani 1 1 d . . .
H9C H 0.563(8) 0.395(3) 0.195(4) 0.056 Uiso 1 1 d . . .
N10 N 0.3649(6) 0.3091(2) 0.2544(3) 0.0466(13) Uani 1 1 d . . .
H10C H 0.327(8) 0.301(2) 0.206(4) 0.056 Uiso 1 1 d . . .
N11 N 0.3653(6) 0.22909(19) 0.3575(3) 0.0452(13) Uani 1 1 d . . .
H11C H 0.382(7) 0.240(2) 0.408(4) 0.054 Uiso 1 1 d . . .
N12 N 0.5111(6) 0.15597(19) 0.3843(3) 0.0459(13) Uani 1 1 d . . .
H12C H 0.491(8) 0.124(3) 0.384(4) 0.055 Uiso 1 1 d . . .
N13 N 0.6824(6) 0.20904(17) 0.3191(3) 0.0438(13) Uani 1 1 d . . .
H13C H 0.721(8) 0.218(2) 0.368(4) 0.053 Uiso 1 1 d . . .
N14 N 0.6826(6) 0.28902(19) 0.2162(3) 0.0470(13) Uani 1 1 d . . .
H14C H 0.665(8) 0.279(3) 0.165(4) 0.056 Uiso 1 1 d . . .
N15 N 0.3811(6) 0.48263(19) 0.6794(3) 0.0415(12) Uani 1 1 d . . .
H15C H 0.333(7) 0.492(2) 0.723(4) 0.050 Uiso 1 1 d . . .
N16 N 0.3153(6) 0.46559(18) 0.5404(3) 0.0392(12) Uani 1 1 d . . .
H16C H 0.336(7) 0.434(2) 0.547(4) 0.047 Uiso 1 1 d . . .
N17 N 0.6015(6) 0.50502(19) 0.6123(3) 0.0387(11) Uani 1 1 d . . .
H17C H 0.642(7) 0.476(2) 0.624(4) 0.046 Uiso 1 1 d . . .
Ni1 Ni 0.52276(8) 0.25911(3) 0.28709(4) 0.03604(17) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 0.5000 0.0372(2) Uani 1 2 d S . .
O1 O 1.0000 0.5000 1.0000 0.050(2) Uani 0.80 2 d SP . .
H1A H 0.9093 0.5017 0.9860 0.060 Uiso 0.40 1 d PR . .
H1B H 1.0356 0.5283 1.0052 0.060 Uiso 0.40 1 d PR . .
O2 O 0.0467(12) 0.4970(4) 0.1674(6) 0.044(3) Uani 0.40 1 d P . .
H2B H -0.0282 0.4848 0.1887 0.053 Uiso 0.40 1 d PR . .
H2C H 0.1223 0.4799 0.1791 0.053 Uiso 0.40 1 d PR . .
O3 O 0.8099(12) 0.4357(4) 0.9112(6) 0.050(3) Uani 0.40 1 d P . .
H3A H 0.7515 0.4368 0.8706 0.059 Uiso 0.40 1 d PR . .
H3C H 0.8761 0.4572 0.9072 0.059 Uiso 0.40 1 d PR . .
O4 O 0.7663(14) 0.0505(4) 0.5020(8) 0.064(4) Uani 0.40 1 d P . .
H4B H 0.7602 0.0757 0.5305 0.076 Uiso 0.40 1 d PR . .
H4C H 0.6814 0.0432 0.4827 0.076 Uiso 0.40 1 d PR . .
O5 O 0.2232(11) 0.7454(3) 0.9602(6) 0.040(2) Uani 0.40 1 d P . .
H5C H 0.1498 0.7631 0.9471 0.048 Uiso 0.40 1 d PR . .
H5B H 0.3028 0.7600 0.9505 0.048 Uiso 0.40 1 d PR . .
W1 W 0.83109(3) 0.340810(8) 0.527530(13) 0.03213(8) Uani 1 1 d . . .

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
C1 0.045(4) 0.033(3) 0.041(3) 0.001(2) -0.002(3) 0.003(3)
C2 0.050(4) 0.039(3) 0.018(2) 0.003(2) -0.004(2) 0.004(3)
C3 0.043(4) 0.039(3) 0.044(3) -0.012(3) -0.017(3) 0.007(3)
C4 0.053(4) 0.049(4) 0.040(3) 0.014(3) 0.005(3) 0.003(3)
C5 0.039(3) 0.040(3) 0.027(3) 0.002(2) 0.003(2) 0.013(3)
C6 0.040(4) 0.035(3) 0.039(3) 0.013(2) -0.006(3) -0.006(2)
C7 0.034(3) 0.025(3) 0.048(3) 0.006(2) -0.009(2) 0.004(2)
C8 0.050(4) 0.051(4) 0.036(3) 0.001(3) -0.003(3) -0.005(3)
C9 0.060(5) 0.047(4) 0.049(4) -0.020(3) -0.015(3) 0.018(3)
C10 0.040(4) 0.055(4) 0.051(4) -0.013(3) -0.015(3) 0.015(3)
C11 0.044(4) 0.052(4) 0.047(4) -0.005(3) -0.001(3) -0.013(3)
C12 0.043(4) 0.044(3) 0.038(3) 0.000(3) 0.020(3) -0.023(3)
C13 0.042(4) 0.049(4) 0.050(4) 0.004(3) 0.001(3) 0.007(3)
C14 0.027(3) 0.056(4) 0.046(3) -0.013(3) 0.006(3) 0.016(3)
C15 0.043(4) 0.055(4) 0.045(4) -0.032(3) 0.018(3) -0.013(3)
C16 0.046(4) 0.044(3) 0.048(4) 0.009(3) -0.010(3) -0.008(3)
C17 0.068(5) 0.055(4) 0.045(4) 0.000(3) -0.021(3) 0.023(3)
C18 0.058(5) 0.057(4) 0.063(5) 0.008(3) -0.019(4) -0.019(3)
C19 0.051(4) 0.049(4) 0.054(4) 0.017(3) -0.011(3) -0.012(3)
C20 0.044(7) 0.037(6) 0.036(6) 0.014(5) 0.019(5) 0.009(5)
C21 0.045(7) 0.046(7) 0.029(6) 0.012(5) -0.001(5) -0.004(5)
C22 0.048(8) 0.047(7) 0.042(7) 0.003(6) -0.003(6) 0.013(6)
C23 0.040(4) 0.041(3) 0.052(4) 0.015(3) -0.012(3) 0.001(3)
C24 0.030(3) 0.044(3) 0.050(4) -0.008(3) 0.002(3) -0.003(3)
C25 0.061(4) 0.045(4) 0.041(3) -0.005(3) 0.008(3) -0.016(3)
C26 0.043(4) 0.039(3) 0.032(3) 0.000(2) -0.012(3) -0.012(3)
C27 0.041(4) 0.048(4) 0.051(4) 0.018(3) -0.012(3) -0.016(3)
C28 0.053(4) 0.056(4) 0.051(4) 0.032(3) -0.014(3) -0.005(3)
C29 0.058(4) 0.060(4) 0.038(3) 0.029(3) -0.012(3) -0.015(3)
N1 0.042(3) 0.033(2) 0.039(3) -0.008(2) -0.006(2) -0.005(2)
N2 0.044(3) 0.032(3) 0.039(3) 0.000(2) -0.007(2) 0.005(2)
N3 0.044(3) 0.054(3) 0.050(3) -0.015(3) -0.012(3) 0.012(3)
N4 0.054(4) 0.046(3) 0.044(3) 0.008(2) 0.006(3) -0.012(3)
N5 0.044(3) 0.033(3) 0.055(3) 0.010(2) -0.003(2) 0.000(2)
N6 0.044(3) 0.044(3) 0.050(3) 0.011(2) -0.012(2) -0.011(2)
N7 0.063(4) 0.037(3) 0.045(3) -0.003(2) 0.001(3) 0.019(3)
N8 0.049(3) 0.044(3) 0.049(3) 0.020(2) 0.021(3) -0.003(2)
N9 0.049(3) 0.034(3) 0.056(3) 0.011(2) -0.013(3) -0.012(2)
N10 0.038(3) 0.047(3) 0.054(3) -0.015(2) -0.005(3) 0.006(2)
N11 0.048(3) 0.048(3) 0.040(3) -0.011(2) 0.006(2) -0.016(2)
N12 0.050(3) 0.037(3) 0.052(3) 0.004(2) 0.012(3) -0.012(2)
N13 0.060(4) 0.030(3) 0.042(3) 0.000(2) 0.001(3) 0.017(2)
N14 0.051(3) 0.039(3) 0.052(3) -0.003(2) 0.009(3) -0.009(2)
N15 0.045(3) 0.040(3) 0.040(3) 0.004(2) 0.008(2) -0.001(2)
N16 0.040(3) 0.029(3) 0.048(3) -0.005(2) -0.002(2) -0.001(2)
N17 0.036(3) 0.038(3) 0.042(3) 0.008(2) -0.004(2) -0.009(2)
Ni1 0.0319(4) 0.0403(4) 0.0356(4) -0.0103(3) -0.0027(3) -0.0020(3)
Ni2 0.0335(6) 0.0369(6) 0.0407(6) -0.0020(4) -0.0060(4) 0.0029(4)
O1 0.037(4) 0.058(5) 0.054(5) 0.021(4) -0.003(4) -0.005(4)
O2 0.046(6) 0.045(6) 0.043(6) -0.002(4) 0.018(5) 0.027(5)
O3 0.054(7) 0.062(7) 0.032(5) -0.007(5) -0.014(5) 0.016(6)
O4 0.071(9) 0.050(7) 0.070(8) -0.026(6) -0.009(7) 0.021(6)
O5 0.040(6) 0.026(5) 0.055(6) 0.013(4) 0.024(5) -0.012(4)
W1 0.03673(14) 0.02987(12) 0.02931(12) 0.00217(9) -0.00541(8) 0.00186(9)

_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
C1 N1 1.169(7) . ?
C1 W1 2.167(6) . ?
C2 N2 1.138(7) . ?
C2 W1 2.163(6) . ?
C3 N3 1.159(7) . ?
C3 W1 2.162(6) . ?
C4 N4 1.164(8) . ?
C4 W1 2.117(7) . ?
C5 N5 1.139(7) . ?
C5 W1 2.176(5) . ?
C6 N6 1.163(8) . ?
C6 W1 2.165(6) . ?
C7 N7 1.165(7) . ?
C7 W1 2.123(6) . ?
C8 N8 1.136(8) . ?
C8 W1 2.159(6) . ?
C9 N9 1.450(9) . ?
C9 N10 1.500(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N10 1.458(9) . ?
C10 C11 1.488(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N11 1.552(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N12 1.421(9) . ?
C12 N11 1.499(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N12 1.368(9) . ?
C13 N13 1.519(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N13 1.465(8) . ?
C14 C15 1.484(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N14 1.517(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N9 1.396(8) . ?
C16 N14 1.501(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N9 1.434(8) . ?
C17 C18 1.516(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.514(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C20 C21 1.256(15) . ?
C20 N12 1.403(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.569(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.501(9) 3_666 ?
C23 N16 1.515(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N15 1.463(8) . ?
C24 N16 1.464(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N17 1.450(8) . ?
C25 N15 1.456(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N17 1.486(7) . ?
C26 C23 1.501(9) 3_666 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N15 1.483(8) . ?
C27 C28 1.522(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.526(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29A 0.9600 . ?
N1 Ni1 2.109(4) . ?
N2 Ni2 2.126(5) . ?
N5 Ni1 2.095(5) 4_666 ?
N9 H9C 0.90(7) . ?
N10 Ni1 2.053(5) . ?
N10 H10C 0.90(7) . ?
N11 Ni1 2.065(5) . ?
N11 H11C 0.91(7) . ?
N12 H12C 0.91(7) . ?
N13 Ni1 2.062(5) . ?
N13 H13C 0.91(7) . ?
N14 Ni1 2.083(6) . ?
N14 H14C 0.91(7) . ?
N15 H15C 0.91(7) . ?
N16 Ni2 2.065(5) . ?
N16 H16C 0.91(7) . ?
N17 Ni2 2.080(5) . ?
N17 H17C 0.91(7) . ?
Ni1 N5 2.095(5) 4_565 ?
Ni2 N16 2.065(5) 3_666 ?
Ni2 N17 2.080(5) 3_666 ?
Ni2 N2 2.126(5) 3_666 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
O2 H2B 0.8499 . ?
O2 H2C 0.8500 . ?
O3 H3A 0.8501 . ?
O3 H3C 0.8501 . ?
O4 H4B 0.8499 . ?
O4 H4C 0.8500 . ?
O5 H5C 0.8500 . ?
O5 H5B 0.8499 . ?

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 C1 W1 173.8(5) . . ?
N2 C2 W1 177.0(5) . . ?
N3 C3 W1 176.7(5) . . ?
N4 C4 W1 177.6(6) . . ?
N5 C5 W1 178.7(5) . . ?
N6 C6 W1 178.7(5) . . ?
N7 C7 W1 177.0(5) . . ?
N8 C8 W1 179.0(6) . . ?
N9 C9 N10 112.3(5) . . ?
N9 C9 H9A 109.1 . . ?
N10 C9 H9A 109.1 . . ?
N9 C9 H9B 109.1 . . ?
N10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N10 C10 C11 107.5(5) . . ?
N10 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
N10 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 N11 109.3(5) . . ?
C10 C11 H11A 109.8 . . ?
N11 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N12 C12 N11 114.1(5) . . ?
N12 C12 H12A 108.7 . . ?
N11 C12 H12A 108.7 . . ?
N12 C12 H12B 108.7 . . ?
N11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N12 C13 N13 114.5(5) . . ?
N12 C13 H13A 108.6 . . ?
N13 C13 H13A 108.6 . . ?
N12 C13 H13B 108.6 . . ?
N13 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N13 C14 C15 110.0(5) . . ?
N13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 N14 107.6(5) . . ?
C14 C15 H15A 110.2 . . ?
N14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
N14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N9 C16 N14 113.5(5) . . ?
N9 C16 H16A 108.9 . . ?
N14 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N14 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N9 C17 C18 116.6(6) . . ?
N9 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N9 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18A 107.1 . . ?
C17 C18 H18A 107.1 . . ?
C19 C18 H18B 107.1 . . ?
C17 C18 H18B 107.1 . . ?
H18A C18 H18B 106.8 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C21 C20 N12 124.6(12) . . ?
C21 C20 H20A 106.2 . . ?
N12 C20 H20A 106.2 . . ?
C21 C20 H20B 106.2 . . ?
N12 C20 H20B 106.2 . . ?
H20A C20 H20B 106.4 . . ?
C20 C21 C22 113.5(12) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 N16 107.2(5) 3_666 . ?
C26 C23 H23A 110.3 3_666 . ?
N16 C23 H23A 110.3 . . ?
C26 C23 H23B 110.3 3_666 . ?
N16 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
N15 C24 N16 113.2(5) . . ?
N15 C24 H24A 108.9 . . ?
N16 C24 H24A 108.9 . . ?
N15 C24 H24B 108.9 . . ?
N16 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
N17 C25 N15 112.3(5) . . ?
N17 C25 H25A 109.1 . . ?
N15 C25 H25A 109.1 . . ?
N17 C25 H25B 109.1 . . ?
N15 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
N17 C26 C23 109.2(5) . 3_666 ?
N17 C26 H26A 109.8 . . ?
C23 C26 H26A 109.8 3_666 . ?
N17 C26 H26B 109.8 . . ?
C23 C26 H26B 109.8 3_666 . ?
H26A C26 H26B 108.3 . . ?
N15 C27 C28 114.1(5) . . ?
N15 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N15 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 105.1(6) . . ?
C27 C28 H28A 110.7 . . ?
C29 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
C29 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C1 N1 Ni1 161.2(5) . . ?
C2 N2 Ni2 160.7(5) . . ?
C5 N5 Ni1 176.5(5) . 4_666 ?
C16 N9 C17 117.8(6) . . ?
C16 N9 C9 118.3(5) . . ?
C17 N9 C9 110.7(6) . . ?
C16 N9 H9C 102(5) . . ?
C17 N9 H9C 102(4) . . ?
C9 N9 H9C 103(5) . . ?
C10 N10 C9 112.1(5) . . ?
C10 N10 Ni1 107.2(4) . . ?
C9 N10 Ni1 112.4(4) . . ?
C10 N10 H10C 108(5) . . ?
C9 N10 H10C 109(5) . . ?
Ni1 N10 H10C 108(4) . . ?
C12 N11 C11 117.6(5) . . ?
C12 N11 Ni1 112.0(4) . . ?
C11 N11 Ni1 102.7(4) . . ?
C12 N11 H11C 108(4) . . ?
C11 N11 H11C 108(4) . . ?
Ni1 N11 H11C 108(4) . . ?
C13 N12 C20 118.1(7) . . ?
C13 N12 C12 112.7(5) . . ?
C20 N12 C12 118.3(7) . . ?
C13 N12 H12C 101(4) . . ?
C20 N12 H12C 102(4) . . ?
C12 N12 H12C 101(4) . . ?
C14 N13 C13 117.5(5) . . ?
C14 N13 Ni1 105.8(4) . . ?
C13 N13 Ni1 110.7(4) . . ?
C14 N13 H13C 108(4) . . ?
C13 N13 H13C 107(4) . . ?
Ni1 N13 H13C 107(4) . . ?
C16 N14 C15 114.2(5) . . ?
C16 N14 Ni1 112.7(4) . . ?
C15 N14 Ni1 104.5(4) . . ?
C16 N14 H14C 108(4) . . ?
C15 N14 H14C 108(5) . . ?
Ni1 N14 H14C 109(5) . . ?
C25 N15 C24 115.6(5) . . ?
C25 N15 C27 116.6(5) . . ?
C24 N15 C27 111.1(5) . . ?
C25 N15 H15C 104(4) . . ?
C24 N15 H15C 104(4) . . ?
C27 N15 H15C 104(4) . . ?
C24 N16 C23 113.3(5) . . ?
C24 N16 Ni2 113.0(4) . . ?
C23 N16 Ni2 104.5(4) . . ?
C24 N16 H16C 109(4) . . ?
C23 N16 H16C 109(4) . . ?
Ni2 N16 H16C 109(4) . . ?
C25 N17 C26 114.8(5) . . ?
C25 N17 Ni2 113.3(4) . . ?
C26 N17 Ni2 104.5(3) . . ?
C25 N17 H17C 108(4) . . ?
C26 N17 H17C 108(4) . . ?
Ni2 N17 H17C 108(4) . . ?
N10 Ni1 N13 179.5(2) . . ?
N10 Ni1 N11 86.2(2) . . ?
N13 Ni1 N11 94.3(2) . . ?
N10 Ni1 N14 94.2(2) . . ?
N13 Ni1 N14 85.4(2) . . ?
N11 Ni1 N14 179.6(3) . . ?
N10 Ni1 N5 87.4(2) . 4_565 ?
N13 Ni1 N5 92.4(2) . 4_565 ?
N11 Ni1 N5 92.0(2) . 4_565 ?
N14 Ni1 N5 87.9(2) . 4_565 ?
N10 Ni1 N1 92.7(2) . . ?
N13 Ni1 N1 87.5(2) . . ?
N11 Ni1 N1 88.6(2) . . ?
N14 Ni1 N1 91.4(2) . . ?
N5 Ni1 N1 179.3(2) 4_565 . ?
N16 Ni2 N16 180.0(2) 3_666 . ?
N16 Ni2 N17 86.0(2) 3_666 . ?
N16 Ni2 N17 93.95(19) . . ?
N16 Ni2 N17 93.95(19) 3_666 3_666 ?
N16 Ni2 N17 86.0(2) . 3_666 ?
N17 Ni2 N17 180.000(1) . 3_666 ?
N16 Ni2 N2 88.3(2) 3_666 3_666 ?
N16 Ni2 N2 91.7(2) . 3_666 ?
N17 Ni2 N2 92.7(2) . 3_666 ?
N17 Ni2 N2 87.3(2) 3_666 3_666 ?
N16 Ni2 N2 91.7(2) 3_666 . ?
N16 Ni2 N2 88.3(2) . . ?
N17 Ni2 N2 87.3(2) . . ?
N17 Ni2 N2 92.7(2) 3_666 . ?
N2 Ni2 N2 180.0(3) 3_666 . ?
H1A O1 H1B 109.8 . . ?
H2B O2 H2C 109.5 . . ?
H3A O3 H3C 109.5 . . ?
H4B O4 H4C 109.5 . . ?
H5C O5 H5B 109.8 . . ?
C4 W1 C7 98.8(2) . . ?
C4 W1 C8 144.7(2) . . ?
C7 W1 C8 88.3(2) . . ?
C4 W1 C3 87.5(3) . . ?
C7 W1 C3 146.1(2) . . ?
C8 W1 C3 105.7(2) . . ?
C4 W1 C2 79.1(2) . . ?
C7 W1 C2 142.7(2) . . ?
C8 W1 C2 74.7(2) . . ?
C3 W1 C2 71.2(2) . . ?
C4 W1 C6 143.2(2) . . ?
C7 W1 C6 80.0(2) . . ?
C8 W1 C6 72.0(2) . . ?
C3 W1 C6 75.5(2) . . ?
C2 W1 C6 123.4(2) . . ?
C4 W1 C1 74.2(2) . . ?
C7 W1 C1 71.3(2) . . ?
C8 W1 C1 75.6(2) . . ?
C3 W1 C1 141.6(2) . . ?
C2 W1 C1 72.4(2) . . ?
C6 W1 C1 136.8(2) . . ?
C4 W1 C5 71.7(2) . . ?
C7 W1 C5 75.1(2) . . ?
C8 W1 C5 142.9(2) . . ?
C3 W1 C5 75.4(2) . . ?
C2 W1 C5 136.1(2) . . ?
C6 W1 C5 72.5(2) . . ?
C1 W1 C5 126.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.124