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

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#
#                 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.
#
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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
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1
#TrackingRef 'Complex 1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C228 H352 N96 Ni12 O42 W6'
_chemical_formula_weight         6917.68

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           rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.5208(19)
_cell_length_b                   33.5208(19)
_cell_length_c                   24.994(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     24322(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2871
_cell_measurement_theta_min      2.761
_cell_measurement_theta_max      24.861

_exptl_crystal_description       needle
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10524
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_T_max  0.7068
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_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            40039
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9484
_reflns_number_gt                7298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0514P)^2^+88.1983P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9484
_refine_ls_number_parameters     586
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.159
_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 0.955967(7) 0.198497(8) 0.363537(8) 0.03193(9) Uani 1 1 d . . .
Ni1 Ni 0.94212(2) 0.28260(3) 0.19027(3) 0.03948(19) Uani 1 1 d . . .
Ni2 Ni 0.86979(3) 0.11547(2) 0.53646(3) 0.03913(18) Uani 1 1 d . . .
O1 O 0.95028(15) 0.33314(14) 0.12802(16) 0.0509(11) Uani 1 1 d . . .
H1O1 H 0.9658 0.3445 0.0995 0.040(17) Uiso 1 1 d R . .
H2O1 H 0.9265 0.3358 0.1260 0.05(2) Uiso 1 1 d R . .
O2 O 0.86849(19) 0.30950(18) 0.0758(2) 0.0868(18) Uani 1 1 d . . .
H1O2 H 0.8931 0.3111 0.0872 0.07(2) Uiso 1 1 d R . .
H2O2 H 0.8556 0.2866 0.0546 0.046(19) Uiso 1 1 d R . .
O3 O 0.7809(3) 0.2136(4) 0.3885(5) 0.190(5) Uani 1 1 d . . .
H103 H 0.7692 0.1893 0.4035 0.228 Uiso 1 1 d R . .
H203 H 0.7952 0.2396 0.4030 0.228 Uiso 1 1 d R . .
O4 O 0.9925(4) 0.1444(4) 0.8021(5) 0.213(5) Uani 1 1 d . . .
H204 H 0.9757 0.1513 0.8298 0.255 Uiso 1 1 d R . .
H104 H 1.0255 0.1583 0.8064 0.255 Uiso 1 1 d R . .
O5 O 0.9308(6) 0.0639(6) 0.2569(7) 0.321(10) Uani 1 1 d . . .
H1O5 H 0.9064 0.0646 0.2634 0.385 Uiso 1 1 d R . .
H2O5 H 0.9521 0.0838 0.2769 0.385 Uiso 1 1 d R . .
O6 O 0.0000 0.0000 0.073(5) 1.13(19) Uani 1 3 d SD . .
H106 H 0.0105 0.0292 0.0452 1.359 Uiso 1 1 d RD . .
H206 H 0.0000 0.0000 0.1065 1.359 Uiso 1 3 d SRD . .
O7 O 0.0000 0.0000 0.5000 0.29(2) Uani 1 6 d S . .
H1O7 H 0.0270 0.0219 0.5066 0.343 Uiso 0.33 1 d PR . .
O8 O 0.9699(6) 0.0269(5) 0.3830(13) 0.48(2) Uani 1 1 d . . .
H208 H 0.9893 0.0318 0.4090 0.579 Uiso 1 1 d R . .
H108 H 0.9438 0.0207 0.3915 0.579 Uiso 1 1 d R . .
O9 O 0.0551(8) 0.1504(7) 0.2067(9) 0.193(8) Uani 0.50 1 d PU . .
H109 H 0.0553 0.1716 0.1730 0.232 Uiso 0.50 1 d PR . .
H209 H 0.0724 0.1579 0.2307 0.232 Uiso 0.50 1 d PR . .
N1 N 0.93808(17) 0.24084(18) 0.25267(19) 0.0461(12) Uani 1 1 d . . .
N2 N 0.92211(16) 0.17013(16) 0.48870(19) 0.0416(11) Uani 1 1 d . . .
N3 N 0.81930(18) 0.05783(17) 0.5787(2) 0.0492(13) Uani 1 1 d . . .
N4 N 0.86380(19) 0.2096(2) 0.3840(2) 0.0570(14) Uani 1 1 d . . .
N5 N 0.9985(2) 0.30849(19) 0.3935(2) 0.0557(14) Uani 1 1 d . . .
N6 N 1.0257(3) 0.2007(3) 0.2690(3) 0.089(2) Uani 1 1 d . . .
N7 N 0.8702(2) 0.10309(19) 0.3128(2) 0.0619(15) Uani 1 1 d . . .
N8 N 0.9646(2) 0.1062(2) 0.3878(3) 0.0680(17) Uani 1 1 d . . .
N9 N 0.91232(17) 0.23502(16) 0.13585(19) 0.0431(12) Uani 1 1 d . . .
N10 N 0.99727(16) 0.28065(17) 0.15917(19) 0.0442(12) Uani 1 1 d . . .
N11 N 0.97412(19) 0.33862(18) 0.2370(2) 0.0531(13) Uani 1 1 d . . .
H11 H 0.9796 0.3625 0.2152 0.064 Uiso 1 1 d R . .
N12 N 0.87454(18) 0.26603(19) 0.1996(2) 0.0525(14) Uani 1 1 d . . .
N13 N 0.88131(17) 0.15954(16) 0.59393(19) 0.0444(12) Uani 1 1 d . . .
N14 N 0.91769(17) 0.10906(17) 0.5802(2) 0.0481(13) Uani 1 1 d . . .
N15 N 0.86116(18) 0.07374(17) 0.4737(2) 0.0528(14) Uani 1 1 d . . .
H15 H 0.8819 0.0919 0.4485 0.063 Uiso 1 1 d R . .
N16 N 0.82419(17) 0.13740(17) 0.5181(2) 0.0464(12) Uani 1 1 d . . .
C1 C 0.94412(19) 0.2260(2) 0.2911(2) 0.0379(13) Uani 1 1 d . . .
C2 C 0.93569(18) 0.18192(18) 0.4460(2) 0.0346(12) Uani 1 1 d . . .
C3 C 0.7980(2) 0.0230(2) 0.5990(2) 0.0393(13) Uani 1 1 d . . .
C4 C 0.8955(2) 0.2055(2) 0.3773(2) 0.0403(13) Uani 1 1 d . . .
C5 C 0.9835(2) 0.2707(2) 0.3823(2) 0.0395(13) Uani 1 1 d . . .
C6 C 1.0015(2) 0.1998(2) 0.3012(3) 0.0540(16) Uani 1 1 d . . .
C7 C 0.8998(2) 0.1369(2) 0.3296(2) 0.0425(14) Uani 1 1 d . . .
C8 C 0.9625(2) 0.1386(2) 0.3804(2) 0.0447(14) Uani 1 1 d . . .
C9 C 0.9389(2) 0.2254(2) 0.1055(2) 0.0516(16) Uani 1 1 d . . .
C10 C 0.9196(3) 0.1953(2) 0.0627(3) 0.064(2) Uani 1 1 d . . .
H10 H 0.9376 0.1882 0.0408 0.077 Uiso 1 1 d R . .
C11 C 0.8737(3) 0.1766(3) 0.0539(3) 0.075(2) Uani 1 1 d . . .
H11A H 0.8603 0.1562 0.0255 0.090 Uiso 1 1 d R . .
C12 C 0.8465(3) 0.1867(2) 0.0855(3) 0.071(2) Uani 1 1 d . . .
H12 H 0.8150 0.1733 0.0792 0.085 Uiso 1 1 d R . .
C13 C 0.8678(2) 0.2183(2) 0.1282(2) 0.0497(16) Uani 1 1 d . . .
C14 C 0.8465(2) 0.2362(2) 0.1666(3) 0.0522(17) Uani 1 1 d . . .
C15 C 0.7957(2) 0.2185(3) 0.1627(3) 0.073(2) Uani 1 1 d . . .
H15A H 0.7830 0.2147 0.1980 0.110 Uiso 1 1 d R . .
H15B H 0.7811 0.1893 0.1446 0.110 Uiso 1 1 d R . .
H15C H 0.7905 0.2400 0.1431 0.110 Uiso 1 1 d R . .
C16 C 0.8617(3) 0.2869(3) 0.2421(3) 0.071(2) Uani 1 1 d . . .
H16A H 0.8524 0.2670 0.2732 0.085 Uiso 1 1 d R . .
H16B H 0.8354 0.2894 0.2306 0.085 Uiso 1 1 d R . .
C17 C 0.8999(3) 0.3338(3) 0.2578(3) 0.078(2) Uani 1 1 d . . .
H17A H 0.9075 0.3535 0.2266 0.093 Uiso 1 1 d R . .
H17B H 0.8876 0.3459 0.2844 0.093 Uiso 1 1 d R . .
C18 C 0.9437(3) 0.3392(3) 0.2793(3) 0.066(2) Uani 1 1 d . . .
H18A H 0.9598 0.3680 0.2987 0.079 Uiso 1 1 d R . .
H18B H 0.9366 0.3144 0.3044 0.079 Uiso 1 1 d R . .
C19 C 1.0200(2) 0.3482(2) 0.2539(3) 0.0596(18) Uani 1 1 d . . .
H19A H 1.0168 0.3237 0.2774 0.072 Uiso 1 1 d R . .
H19B H 1.0348 0.3767 0.2740 0.072 Uiso 1 1 d R . .
C20 C 1.0503(2) 0.3520(2) 0.2071(3) 0.0573(18) Uani 1 1 d . . .
H20A H 1.0821 0.3694 0.2189 0.069 Uiso 1 1 d R . .
H20B H 1.0463 0.3702 0.1796 0.069 Uiso 1 1 d R . .
C21 C 1.0433(2) 0.3081(2) 0.1811(3) 0.0552(17) Uani 1 1 d . . .
H21A H 1.0657 0.3158 0.1527 0.066 Uiso 1 1 d R . .
H21B H 1.0486 0.2899 0.2075 0.066 Uiso 1 1 d R . .
C22 C 0.9880(2) 0.2507(2) 0.1225(3) 0.0505(16) Uani 1 1 d . . .
C23 C 1.0210(3) 0.2401(3) 0.0964(4) 0.084(3) Uani 1 1 d . . .
H23A H 1.0438 0.2668 0.0776 0.126 Uiso 1 1 d R . .
H23B H 1.0050 0.2152 0.0716 0.126 Uiso 1 1 d R . .
H23C H 1.0359 0.2313 0.1230 0.126 Uiso 1 1 d R . .
C24 C 0.9145(2) 0.1672(2) 0.6291(2) 0.0511(16) Uani 1 1 d . . .
C25 C 0.9268(3) 0.2014(2) 0.6663(3) 0.067(2) Uani 1 1 d . . .
H25 H 0.9499 0.2076 0.6910 0.080 Uiso 1 1 d R . .
C26 C 0.9047(3) 0.2264(3) 0.6667(3) 0.067(2) Uani 1 1 d . . .
H26 H 0.9126 0.2492 0.6924 0.081 Uiso 1 1 d R . .
C27 C 0.8713(3) 0.2186(2) 0.6301(3) 0.0607(19) Uani 1 1 d . . .
H27 H 0.8566 0.2359 0.6305 0.073 Uiso 1 1 d R . .
C28 C 0.8599(2) 0.1842(2) 0.5922(2) 0.0484(15) Uani 1 1 d . . .
C29 C 0.8258(2) 0.1688(2) 0.5479(3) 0.0498(16) Uani 1 1 d . . .
C30 C 0.7962(3) 0.1900(3) 0.5423(3) 0.081(2) Uani 1 1 d . . .
H30A H 0.8014 0.2047 0.5080 0.122 Uiso 1 1 d R . .
H30B H 0.8036 0.2125 0.5701 0.122 Uiso 1 1 d R . .
H30C H 0.7644 0.1666 0.5453 0.122 Uiso 1 1 d R . .
C31 C 0.7908(2) 0.1150(3) 0.4750(3) 0.066(2) Uani 1 1 d . . .
H31A H 0.7848 0.1376 0.4582 0.079 Uiso 1 1 d R . .
H31B H 0.7621 0.0912 0.4903 0.079 Uiso 1 1 d R . .
C32 C 0.8062(2) 0.0937(2) 0.4328(3) 0.0633(19) Uani 1 1 d . . .
H32A H 0.8343 0.1181 0.4170 0.076 Uiso 1 1 d R . .
H32B H 0.7830 0.0818 0.4049 0.076 Uiso 1 1 d R . .
C33 C 0.8153(2) 0.0553(2) 0.4489(3) 0.0639(19) Uani 1 1 d . . .
H33A H 0.7918 0.0350 0.4740 0.077 Uiso 1 1 d R . .
H33B H 0.8133 0.0374 0.4175 0.077 Uiso 1 1 d R . .
C34 C 0.8730(2) 0.0378(2) 0.4871(3) 0.0605(19) Uani 1 1 d . . .
H34A H 0.8714 0.0207 0.4550 0.073 Uiso 1 1 d R . .
H34B H 0.8507 0.0163 0.5125 0.073 Uiso 1 1 d R . .
C35 C 0.9207(2) 0.0584(2) 0.5108(3) 0.0632(19) Uani 1 1 d . . .
H35A H 0.9409 0.0855 0.4900 0.076 Uiso 1 1 d R . .
H35B H 0.9312 0.0364 0.5057 0.076 Uiso 1 1 d R . .
C36 C 0.9279(2) 0.0723(2) 0.5691(3) 0.0621(19) Uani 1 1 d . . .
H36A H 0.9081 0.0457 0.5910 0.075 Uiso 1 1 d R . .
H36B H 0.9595 0.0825 0.5789 0.075 Uiso 1 1 d R . .
C37 C 0.9323(2) 0.1342(2) 0.6219(3) 0.0562(17) Uani 1 1 d . . .
C38 C 0.9633(3) 0.1323(3) 0.6634(4) 0.097(3) Uani 1 1 d . . .
H38A H 0.9742 0.1121 0.6516 0.146 Uiso 1 1 d R . .
H38B H 0.9466 0.1208 0.6963 0.146 Uiso 1 1 d R . .
H38C H 0.9891 0.1626 0.6691 0.146 Uiso 1 1 d R . .

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 0.03151(14) 0.03728(14) 0.02454(13) 0.00150(9) -0.00296(9) 0.01536(10)
Ni1 0.0371(4) 0.0442(4) 0.0316(4) 0.0056(3) -0.0027(3) 0.0161(3)
Ni2 0.0403(4) 0.0331(4) 0.0351(4) 0.0027(3) 0.0021(3) 0.0118(3)
O1 0.047(3) 0.058(3) 0.042(2) 0.016(2) 0.006(2) 0.022(2)
O2 0.068(4) 0.063(3) 0.104(4) 0.013(3) -0.040(3) 0.014(3)
O3 0.098(6) 0.223(11) 0.259(13) -0.061(9) -0.019(7) 0.086(7)
O4 0.211(12) 0.222(12) 0.163(10) 0.009(9) -0.019(9) 0.076(10)
O5 0.34(2) 0.35(2) 0.38(2) -0.176(18) -0.112(18) 0.249(19)
O6 0.70(8) 0.70(8) 2.0(6) 0.000 0.000 0.35(4)
O7 0.189(18) 0.189(18) 0.48(7) 0.000 0.000 0.095(9)
O8 0.275(18) 0.147(11) 1.07(7) -0.07(2) 0.07(3) 0.137(12)
O9 0.210(12) 0.186(11) 0.197(12) -0.053(9) 0.024(9) 0.110(9)
N1 0.049(3) 0.050(3) 0.035(3) 0.007(2) -0.005(2) 0.022(3)
N2 0.043(3) 0.041(3) 0.033(3) 0.004(2) 0.003(2) 0.015(2)
N3 0.051(3) 0.036(3) 0.053(3) 0.013(2) 0.010(3) 0.015(3)
N4 0.046(3) 0.068(4) 0.060(4) -0.009(3) -0.007(3) 0.031(3)
N5 0.064(4) 0.046(3) 0.052(3) -0.009(3) -0.004(3) 0.024(3)
N6 0.090(5) 0.122(6) 0.067(4) 0.006(4) 0.033(4) 0.063(5)
N7 0.060(4) 0.048(3) 0.064(4) -0.003(3) -0.020(3) 0.016(3)
N8 0.077(4) 0.054(4) 0.080(4) -0.008(3) -0.018(3) 0.038(3)
N9 0.042(3) 0.042(3) 0.036(3) 0.010(2) -0.004(2) 0.013(2)
N10 0.041(3) 0.046(3) 0.038(3) 0.009(2) -0.001(2) 0.017(2)
N11 0.061(4) 0.052(3) 0.042(3) -0.001(2) -0.008(3) 0.026(3)
N12 0.042(3) 0.058(3) 0.049(3) 0.019(3) 0.004(3) 0.019(3)
N13 0.050(3) 0.036(3) 0.035(3) 0.008(2) 0.010(2) 0.012(2)
N14 0.047(3) 0.037(3) 0.050(3) 0.013(2) 0.006(2) 0.013(2)
N15 0.054(3) 0.037(3) 0.046(3) -0.003(2) 0.005(3) 0.007(3)
N16 0.040(3) 0.044(3) 0.046(3) 0.006(2) 0.003(2) 0.015(2)
C1 0.041(3) 0.044(3) 0.029(3) 0.002(3) -0.001(2) 0.022(3)
C2 0.032(3) 0.033(3) 0.034(3) 0.005(2) -0.003(2) 0.013(2)
C3 0.043(3) 0.035(3) 0.039(3) -0.002(3) 0.004(3) 0.019(3)
C4 0.037(3) 0.049(4) 0.031(3) -0.003(3) -0.008(2) 0.019(3)
C5 0.040(3) 0.051(4) 0.028(3) 0.000(3) -0.002(2) 0.023(3)
C6 0.048(4) 0.066(4) 0.049(4) 0.000(3) 0.000(3) 0.029(3)
C7 0.041(3) 0.045(4) 0.038(3) 0.005(3) -0.006(3) 0.018(3)
C8 0.051(4) 0.044(4) 0.042(3) -0.004(3) -0.011(3) 0.026(3)
C9 0.064(4) 0.048(4) 0.036(3) 0.013(3) 0.005(3) 0.023(3)
C10 0.082(6) 0.058(4) 0.038(4) -0.004(3) -0.006(4) 0.023(4)
C11 0.092(7) 0.066(5) 0.050(4) -0.004(4) -0.019(4) 0.026(5)
C12 0.064(5) 0.055(4) 0.070(5) 0.014(4) -0.032(4) 0.012(4)
C13 0.042(4) 0.046(4) 0.043(4) 0.012(3) -0.013(3) 0.009(3)
C14 0.039(4) 0.054(4) 0.055(4) 0.025(3) -0.002(3) 0.017(3)
C15 0.037(4) 0.090(6) 0.080(5) 0.030(4) 0.000(4) 0.022(4)
C16 0.068(5) 0.081(6) 0.068(5) 0.012(4) 0.020(4) 0.041(5)
C17 0.088(6) 0.082(6) 0.072(5) 0.000(4) 0.014(5) 0.049(5)
C18 0.073(5) 0.064(5) 0.062(5) -0.007(4) 0.004(4) 0.035(4)
C19 0.061(4) 0.053(4) 0.058(4) -0.007(3) -0.016(4) 0.023(4)
C20 0.040(4) 0.054(4) 0.062(4) 0.003(3) -0.009(3) 0.012(3)
C21 0.035(3) 0.059(4) 0.063(4) 0.003(3) -0.004(3) 0.017(3)
C22 0.054(4) 0.043(4) 0.048(4) 0.011(3) 0.008(3) 0.019(3)
C23 0.074(6) 0.089(6) 0.090(6) -0.021(5) 0.011(5) 0.042(5)
C24 0.057(4) 0.040(4) 0.037(3) 0.007(3) 0.002(3) 0.010(3)
C25 0.076(5) 0.052(4) 0.047(4) -0.003(3) -0.010(4) 0.013(4)
C26 0.079(5) 0.053(4) 0.047(4) -0.007(3) 0.002(4) 0.017(4)
C27 0.077(5) 0.045(4) 0.053(4) 0.006(3) 0.024(4) 0.025(4)
C28 0.054(4) 0.040(3) 0.044(4) 0.010(3) 0.015(3) 0.019(3)
C29 0.048(4) 0.044(4) 0.055(4) 0.014(3) 0.013(3) 0.021(3)
C30 0.093(6) 0.095(6) 0.078(6) 0.005(5) 0.005(5) 0.064(6)
C31 0.054(4) 0.066(5) 0.063(5) 0.004(4) -0.009(4) 0.020(4)
C32 0.056(4) 0.058(4) 0.053(4) -0.001(3) -0.012(3) 0.012(4)
C33 0.060(5) 0.051(4) 0.060(4) -0.013(3) -0.009(4) 0.012(4)
C34 0.070(5) 0.037(4) 0.065(5) -0.005(3) 0.009(4) 0.020(3)
C35 0.054(4) 0.051(4) 0.081(5) 0.000(4) 0.009(4) 0.024(4)
C36 0.054(4) 0.049(4) 0.080(5) 0.015(4) 0.008(4) 0.024(4)
C37 0.055(4) 0.055(4) 0.047(4) 0.005(3) -0.010(3) 0.019(3)
C38 0.118(8) 0.089(6) 0.077(6) -0.003(5) -0.042(6) 0.047(6)

_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 C7 2.154(6) . ?
W1 C2 2.155(6) . ?
W1 C1 2.157(6) . ?
W1 C6 2.166(7) . ?
W1 C8 2.166(6) . ?
W1 C5 2.168(6) . ?
W1 C3 2.173(6) 11_666 ?
W1 C4 2.181(6) . ?
Ni1 N9 1.949(5) . ?
Ni1 N11 2.006(5) . ?
Ni1 N10 2.037(5) . ?
Ni1 N1 2.054(5) . ?
Ni1 N12 2.058(5) . ?
Ni1 O1 2.214(4) . ?
Ni2 N13 1.955(5) . ?
Ni2 N15 2.024(5) . ?
Ni2 N14 2.040(5) . ?
Ni2 N16 2.052(5) . ?
Ni2 N3 2.108(5) . ?
Ni2 N2 2.155(5) . ?
O1 H1O1 0.8529 . ?
O1 H2O1 0.8480 . ?
O2 H1O2 0.8491 . ?
O2 H2O2 0.8518 . ?
O3 H103 0.7976 . ?
O3 H203 0.8390 . ?
O4 H204 0.9926 . ?
O4 H104 0.9668 . ?
O5 H1O5 0.8452 . ?
O5 H2O5 0.8523 . ?
O6 H206 0.8327 . ?
O6 H106 1.1000 . ?
O6 H106 1.1000 . ?
O6 H206 0.8327 . ?
O7 H1O7 0.8501 . ?
O8 H208 0.8747 . ?
O8 H108 0.8212 . ?
O9 H109 1.0991 . ?
O9 H209 0.7831 . ?
N1 C1 1.145(7) . ?
N2 C2 1.149(7) . ?
N3 C3 1.138(7) . ?
N4 C4 1.149(7) . ?
N5 C5 1.139(7) . ?
N6 C6 1.133(8) . ?
N7 C7 1.149(7) . ?
N8 C8 1.139(8) . ?
N9 C13 1.320(8) . ?
N9 C9 1.327(8) . ?
N10 C22 1.278(8) . ?
N10 C21 1.453(7) . ?
N11 C19 1.469(8) . ?
N11 C18 1.476(9) . ?
N11 H11 0.9100 . ?
N12 C14 1.275(8) . ?
N12 C16 1.451(9) . ?
N13 C24 1.337(8) . ?
N13 C28 1.339(8) . ?
N14 C37 1.274(8) . ?
N14 C36 1.461(8) . ?
N15 C33 1.477(8) . ?
N15 C34 1.486(8) . ?
N15 H15 0.9100 . ?
N16 C29 1.271(8) . ?
N16 C31 1.462(8) . ?
C3 W1 2.173(6) 12_546 ?
C9 C10 1.388(9) . ?
C9 C22 1.488(9) . ?
C10 C11 1.358(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.419(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.488(10) . ?
C14 C15 1.501(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.499(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.488(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.512(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.518(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.474(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.371(9) . ?
C24 C37 1.507(10) . ?
C25 C26 1.368(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.487(9) . ?
C29 C30 1.488(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.503(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.516(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.509(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.511(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.495(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
C7 W1 C2 96.7(2) . . ?
C7 W1 C1 79.6(2) . . ?
C2 W1 C1 144.2(2) . . ?
C7 W1 C6 90.4(2) . . ?
C2 W1 C6 145.3(2) . . ?
C1 W1 C6 70.5(2) . . ?
C7 W1 C8 68.6(2) . . ?
C2 W1 C8 74.9(2) . . ?
C1 W1 C8 133.3(2) . . ?
C6 W1 C8 76.3(2) . . ?
C7 W1 C5 146.6(2) . . ?
C2 W1 C5 89.1(2) . . ?
C1 W1 C5 76.7(2) . . ?
C6 W1 C5 103.3(2) . . ?
C8 W1 C5 144.0(2) . . ?
C7 W1 C3 142.4(2) . 11_666 ?
C2 W1 C3 79.7(2) . 11_666 ?
C1 W1 C3 124.1(2) . 11_666 ?
C6 W1 C3 74.2(2) . 11_666 ?
C8 W1 C3 74.4(2) . 11_666 ?
C5 W1 C3 71.0(2) . 11_666 ?
C7 W1 C4 75.5(2) . . ?
C2 W1 C4 71.7(2) . . ?
C1 W1 C4 72.9(2) . . ?
C6 W1 C4 142.6(2) . . ?
C8 W1 C4 126.8(2) . . ?
C5 W1 C4 75.2(2) . . ?
C3 W1 C4 135.7(2) 11_666 . ?
N9 Ni1 N11 170.9(2) . . ?
N9 Ni1 N10 79.0(2) . . ?
N11 Ni1 N10 100.5(2) . . ?
N9 Ni1 N1 98.1(2) . . ?
N11 Ni1 N1 91.0(2) . . ?
N10 Ni1 N1 91.1(2) . . ?
N9 Ni1 N12 79.3(2) . . ?
N11 Ni1 N12 100.8(2) . . ?
N10 Ni1 N12 158.3(2) . . ?
N1 Ni1 N12 92.4(2) . . ?
N9 Ni1 O1 87.26(17) . . ?
N11 Ni1 O1 83.64(19) . . ?
N10 Ni1 O1 89.39(18) . . ?
N1 Ni1 O1 174.66(19) . . ?
N12 Ni1 O1 89.11(18) . . ?
N13 Ni2 N15 175.9(2) . . ?
N13 Ni2 N14 79.5(2) . . ?
N15 Ni2 N14 101.0(2) . . ?
N13 Ni2 N16 78.2(2) . . ?
N15 Ni2 N16 101.5(2) . . ?
N14 Ni2 N16 157.5(2) . . ?
N13 Ni2 N3 95.1(2) . . ?
N15 Ni2 N3 89.0(2) . . ?
N14 Ni2 N3 87.1(2) . . ?
N16 Ni2 N3 92.3(2) . . ?
N13 Ni2 N2 89.74(19) . . ?
N15 Ni2 N2 86.13(19) . . ?
N14 Ni2 N2 92.14(19) . . ?
N16 Ni2 N2 90.39(19) . . ?
N3 Ni2 N2 174.9(2) . . ?
Ni1 O1 H1O1 138.0 . . ?
Ni1 O1 H2O1 111.1 . . ?
H1O1 O1 H2O1 107.6 . . ?
H1O2 O2 H2O2 107.6 . . ?
H103 O3 H203 126.4 . . ?
H204 O4 H104 117.1 . . ?
H1O5 O5 H2O5 107.9 . . ?
H206 O6 H106 129.1 . . ?
H206 O6 H106 129.1 . . ?
H106 O6 H106 0.0 . . ?
H206 O6 H206 0.0 . . ?
H106 O6 H206 129.1 . . ?
H106 O6 H206 129.1 . . ?
H208 O8 H108 117.1 . . ?
H109 O9 H209 128.0 . . ?
C1 N1 Ni1 165.2(5) . . ?
C2 N2 Ni2 145.1(4) . . ?
C3 N3 Ni2 165.4(5) . . ?
C13 N9 C9 124.6(6) . . ?
C13 N9 Ni1 117.2(5) . . ?
C9 N9 Ni1 117.8(4) . . ?
C22 N10 C21 122.1(6) . . ?
C22 N10 Ni1 115.5(4) . . ?
C21 N10 Ni1 122.0(4) . . ?
C19 N11 C18 116.5(5) . . ?
C19 N11 Ni1 112.5(4) . . ?
C18 N11 Ni1 112.3(4) . . ?
C19 N11 H11 104.7 . . ?
C18 N11 H11 104.7 . . ?
Ni1 N11 H11 104.7 . . ?
C14 N12 C16 125.0(6) . . ?
C14 N12 Ni1 114.7(5) . . ?
C16 N12 Ni1 120.3(5) . . ?
C24 N13 C28 123.6(6) . . ?
C24 N13 Ni2 117.3(4) . . ?
C28 N13 Ni2 118.6(4) . . ?
C37 N14 C36 122.6(6) . . ?
C37 N14 Ni2 115.5(5) . . ?
C36 N14 Ni2 121.1(4) . . ?
C33 N15 C34 113.6(5) . . ?
C33 N15 Ni2 111.9(4) . . ?
C34 N15 Ni2 112.4(4) . . ?
C33 N15 H15 106.0 . . ?
C34 N15 H15 106.0 . . ?
Ni2 N15 H15 106.0 . . ?
C29 N16 C31 124.2(6) . . ?
C29 N16 Ni2 115.9(4) . . ?
C31 N16 Ni2 119.8(4) . . ?
N1 C1 W1 179.6(7) . . ?
N2 C2 W1 174.9(5) . . ?
N3 C3 W1 178.9(5) . 12_546 ?
N4 C4 W1 179.0(6) . . ?
N5 C5 W1 178.0(5) . . ?
N6 C6 W1 179.2(6) . . ?
N7 C7 W1 177.3(5) . . ?
N8 C8 W1 177.1(6) . . ?
N9 C9 C10 119.4(7) . . ?
N9 C9 C22 112.6(6) . . ?
C10 C9 C22 128.0(7) . . ?
C11 C10 C9 118.0(8) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 122.1(7) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C11 C12 C13 118.0(7) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N9 C13 C12 117.8(7) . . ?
N9 C13 C14 113.8(6) . . ?
C12 C13 C14 128.5(7) . . ?
N12 C14 C13 114.9(6) . . ?
N12 C14 C15 126.6(7) . . ?
C13 C14 C15 118.5(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N12 C16 C17 113.2(6) . . ?
N12 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N12 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17A 107.4 . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17B 107.4 . . ?
C16 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
N11 C18 C17 112.7(6) . . ?
N11 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
N11 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N11 C19 C20 112.4(5) . . ?
N11 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N11 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 118.5(6) . . ?
C19 C20 H20A 107.7 . . ?
C21 C20 H20A 107.7 . . ?
C19 C20 H20B 107.7 . . ?
C21 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
N10 C21 C20 112.0(5) . . ?
N10 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
N10 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N10 C22 C23 126.2(7) . . ?
N10 C22 C9 114.7(6) . . ?
C23 C22 C9 119.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N13 C24 C25 118.7(7) . . ?
N13 C24 C37 112.2(5) . . ?
C25 C24 C37 129.2(7) . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 118.4(7) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N13 C28 C27 118.7(7) . . ?
N13 C28 C29 111.6(5) . . ?
C27 C28 C29 129.7(7) . . ?
N16 C29 C28 115.4(6) . . ?
N16 C29 C30 125.5(7) . . ?
C28 C29 C30 119.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N16 C31 C32 113.9(6) . . ?
N16 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N16 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 118.7(6) . . ?
C31 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
C31 C32 H32B 107.6 . . ?
C33 C32 H32B 107.6 . . ?
H32A C32 H32B 107.1 . . ?
N15 C33 C32 111.4(5) . . ?
N15 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
N15 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N15 C34 C35 111.6(5) . . ?
N15 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N15 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C34 C35 H35B 107.5 . . ?
C36 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
N14 C36 C35 112.0(6) . . ?
N14 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N14 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N14 C37 C38 125.8(7) . . ?
N14 C37 C24 114.9(6) . . ?
C38 C37 C24 119.2(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 934881'
#######################################################################
#
#                 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_2
#TrackingRef 'Complex 2.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 N16 Ni2 W'
_chemical_formula_sum            'C38 H44 N16 Ni2 W'
_chemical_formula_weight         1026.16

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'
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           cubic
_symmetry_space_group_name_H-M   Ia-3d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   33.420(3)
_cell_length_b                   33.420(3)
_cell_length_c                   33.420(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     37327(6)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1754
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      20.123

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12336
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_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            40322
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2690
_reflns_number_gt                1392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0300P)^2^+0.0000P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2690
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.1250 0.0000 0.7500 0.0949(7) Uani 1 4 d SU . .
Ni1 Ni 0.16906(7) 0.08094(7) 0.6250 0.1253(13) Uani 1 2 d SU . .
N1 N 0.1577(8) 0.0633(8) 0.6826(7) 0.247(6) Uani 1 1 d U . .
N2 N 0.2064(6) 0.0410(7) 0.7906(6) 0.198(8) Uani 1 1 d . . .
N3 N 0.2161(9) 0.0339(9) 0.6250 0.274(6) Uani 1 2 d SU . .
H3 H 0.2255 0.0433 0.6012 0.329 Uiso 0.50 1 d PR . .
N4 N 0.1173(11) 0.0409(12) 0.6071(8) 0.279(6) Uani 1 1 d U . .
N5 N 0.1254(11) 0.1246(11) 0.6250 0.291(6) Uani 1 2 d SU . .
C1 C 0.1459(8) 0.0445(9) 0.7090(7) 0.203(8) Uani 1 1 d U . .
C2 C 0.1783(10) 0.0275(9) 0.7753(7) 0.189(8) Uani 1 1 d U . .
C3 C 0.0879(14) 0.1101(17) 0.6148(10) 0.291(10) Uani 1 1 d U . .
C4 C 0.0863(17) 0.0660(18) 0.6057(10) 0.288(9) Uani 1 1 d U . .
C5 C 0.0447(12) 0.0524(13) 0.5948(10) 0.333(11) Uani 1 1 d U . .
H5A H 0.0454 0.0388 0.5696 0.499 Uiso 1 1 d R . .
H5B H 0.0274 0.0753 0.5929 0.499 Uiso 1 1 d R . .
H5C H 0.0349 0.0346 0.6151 0.499 Uiso 1 1 d R . .
C6 C 0.1324(12) 0.0048(13) 0.5878(11) 0.298(9) Uani 1 1 d U . .
H6A H 0.1438 0.0124 0.5622 0.358 Uiso 1 1 d R . .
H6B H 0.1098 -0.0125 0.5823 0.358 Uiso 1 1 d R . .
C7 C 0.1633(13) -0.0191(13) 0.6103(10) 0.295(10) Uani 1 1 d U . .
H7A H 0.1625 -0.0466 0.6009 0.354 Uiso 1 1 d R . .
H7B H 0.1562 -0.0193 0.6385 0.354 Uiso 1 1 d R . .
C8 C 0.2060(13) -0.0036(12) 0.6061(10) 0.294(10) Uani 1 1 d U . .
H8A H 0.2239 -0.0239 0.6167 0.353 Uiso 1 1 d R . .
H8B H 0.2117 -0.0011 0.5778 0.353 Uiso 1 1 d R . .
C9 C 0.0580(17) 0.1401(11) 0.6148(10) 0.313(10) Uani 1 1 d U . .
H9 H 0.0316 0.1340 0.6084 0.376 Uiso 1 1 d R . .
C10 C 0.0694(16) 0.1806(16) 0.6250 0.314(11) Uani 1 2 d SU . .
H10A H 0.0497 0.2003 0.6250 0.376 Uiso 1 2 d SR . .

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 0.1029(11) 0.0909(7) 0.0909(7) 0.000 0.000 0.000
Ni1 0.1244(16) 0.1244(16) 0.127(3) 0.0204(16) 0.0204(16) -0.011(2)
N1 0.300(9) 0.297(9) 0.145(10) -0.003(8) -0.008(8) -0.014(9)
N2 0.22(2) 0.22(2) 0.156(17) -0.007(15) -0.036(16) -0.010(17)
N3 0.328(8) 0.328(8) 0.167(11) 0.000(7) 0.000(7) -0.014(9)
N4 0.341(9) 0.340(9) 0.154(10) 0.017(8) 0.018(8) -0.005(9)
N5 0.360(8) 0.360(8) 0.155(11) 0.022(7) 0.022(7) 0.004(9)
C1 0.24(2) 0.254(18) 0.118(13) -0.024(12) -0.007(13) 0.005(17)
C2 0.24(2) 0.227(18) 0.099(13) -0.030(12) -0.026(14) -0.018(18)
C3 0.352(17) 0.357(17) 0.164(12) 0.024(13) 0.014(13) 0.01(2)
C4 0.339(17) 0.362(16) 0.163(12) 0.035(13) 0.017(13) 0.00(2)
C5 0.36(2) 0.430(19) 0.205(15) 0.033(15) 0.002(16) -0.05(2)
C6 0.349(18) 0.355(17) 0.191(13) 0.035(14) 0.010(15) -0.01(2)
C7 0.34(2) 0.347(19) 0.201(14) 0.018(15) 0.014(17) -0.03(2)
C8 0.35(2) 0.340(19) 0.194(14) 0.026(15) 0.009(17) -0.02(2)
C9 0.368(17) 0.379(16) 0.193(12) 0.012(13) 0.022(13) 0.02(2)
C10 0.376(16) 0.376(16) 0.190(14) 0.017(13) 0.017(13) -0.01(2)

_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 C1 2.14(3) 92_546 ?
W1 C1 2.14(3) . ?
W1 C1 2.14(3) 65_666 ?
W1 C1 2.14(3) 28_446 ?
W1 C2 2.18(3) 92_546 ?
W1 C2 2.18(3) . ?
W1 C2 2.18(3) 65_666 ?
W1 C2 2.18(3) 28_446 ?
Ni1 N1 2.05(2) 38_445 ?
Ni1 N1 2.05(2) . ?
Ni1 N5 2.07(5) . ?
Ni1 N3 2.22(4) . ?
Ni1 N4 2.27(3) . ?
Ni1 N4 2.27(3) 38_445 ?
N1 C1 1.16(3) . ?
N2 C2 1.16(3) . ?
N3 C8 1.44(4) 38_445 ?
N3 C8 1.44(4) . ?
N3 H3 0.9100 . ?
N4 C4 1.33(5) . ?
N4 C6 1.46(4) . ?
N5 C3 1.39(5) 38_445 ?
N5 C3 1.39(5) . ?
C3 C9 1.42(5) . ?
C3 C4 1.50(5) . ?
C4 C5 1.51(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.51(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.52(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.45(4) . ?
C9 H9 0.9300 . ?
C10 C9 1.45(4) 38_445 ?
C10 H10A 0.9301 . ?

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
C1 W1 C1 96.1(4) 92_546 . ?
C1 W1 C1 141.9(14) 92_546 65_666 ?
C1 W1 C1 96.1(4) . 65_666 ?
C1 W1 C1 96.1(4) 92_546 28_446 ?
C1 W1 C1 141.9(14) . 28_446 ?
C1 W1 C1 96.1(4) 65_666 28_446 ?
C1 W1 C2 71.8(10) 92_546 92_546 ?
C1 W1 C2 74.1(10) . 92_546 ?
C1 W1 C2 77.2(10) 65_666 92_546 ?
C1 W1 C2 143.9(10) 28_446 92_546 ?
C1 W1 C2 143.9(10) 92_546 . ?
C1 W1 C2 71.8(10) . . ?
C1 W1 C2 74.1(10) 65_666 . ?
C1 W1 C2 77.2(10) 28_446 . ?
C2 W1 C2 132.1(9) 92_546 . ?
C1 W1 C2 77.2(10) 92_546 65_666 ?
C1 W1 C2 143.9(10) . 65_666 ?
C1 W1 C2 71.8(10) 65_666 65_666 ?
C1 W1 C2 74.1(10) 28_446 65_666 ?
C2 W1 C2 70.1(14) 92_546 65_666 ?
C2 W1 C2 132.1(9) . 65_666 ?
C1 W1 C2 74.1(10) 92_546 28_446 ?
C1 W1 C2 77.2(10) . 28_446 ?
C1 W1 C2 143.9(10) 65_666 28_446 ?
C1 W1 C2 71.8(10) 28_446 28_446 ?
C2 W1 C2 132.1(9) 92_546 28_446 ?
C2 W1 C2 70.1(14) . 28_446 ?
C2 W1 C2 132.1(9) 65_666 28_446 ?
N1 Ni1 N1 171.8(16) 38_445 . ?
N1 Ni1 N5 94.1(8) 38_445 . ?
N1 Ni1 N5 94.1(8) . . ?
N1 Ni1 N3 85.9(8) 38_445 . ?
N1 Ni1 N3 85.9(8) . . ?
N5 Ni1 N3 180.000(5) . . ?
N1 Ni1 N4 94.7(10) 38_445 . ?
N1 Ni1 N4 86.4(9) . . ?
N5 Ni1 N4 83.0(11) . . ?
N3 Ni1 N4 97.0(11) . . ?
N1 Ni1 N4 86.4(9) 38_445 38_445 ?
N1 Ni1 N4 94.7(10) . 38_445 ?
N5 Ni1 N4 83.0(11) . 38_445 ?
N3 Ni1 N4 97.0(11) . 38_445 ?
N4 Ni1 N4 166(2) . 38_445 ?
C1 N1 Ni1 160(3) . . ?
C8 N3 C8 127(5) 38_445 . ?
C8 N3 Ni1 117(3) 38_445 . ?
C8 N3 Ni1 117(3) . . ?
C8 N3 H3 90.0 38_445 . ?
C8 N3 H3 90.0 . . ?
Ni1 N3 H3 90.0 . . ?
C4 N4 C6 141(4) . . ?
C4 N4 Ni1 103(4) . . ?
C6 N4 Ni1 110(3) . . ?
C3 N5 C3 134(8) 38_445 . ?
C3 N5 Ni1 113(4) 38_445 . ?
C3 N5 Ni1 113(4) . . ?
N1 C1 W1 169(3) . . ?
N2 C2 W1 176(3) . . ?
N5 C3 C9 113(6) . . ?
N5 C3 C4 115(5) . . ?
C9 C3 C4 132(5) . . ?
N4 C4 C3 126(6) . . ?
N4 C4 C5 122(5) . . ?
C3 C4 C5 112(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 117(4) . . ?
N4 C6 H6A 108.1 . . ?
C7 C6 H6A 107.9 . . ?
N4 C6 H6B 108.0 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 115(4) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C7 118(4) . . ?
N3 C8 H8A 107.7 . . ?
C7 C8 H8A 107.8 . . ?
N3 C8 H8B 107.7 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.1 . . ?
C3 C9 C10 118(7) . . ?
C3 C9 H9 120.8 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C9 123(8) . 38_445 ?
C9 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 38_445 . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 934882'
#######################################################################
#
#                 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_3
#TrackingRef 'Complex 3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 N16 Ni2 W'
_chemical_formula_weight         1026.16

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'
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   Cc

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

_cell_length_a                   15.031(2)
_cell_length_b                   30.103(5)
_cell_length_c                   13.367(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.837(3)
_cell_angle_gamma                90.00
_cell_volume                     5246.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1278
_cell_measurement_theta_min      2.289
_cell_measurement_theta_max      24.891

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7780
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_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            12242
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5916
_reflns_number_gt                4126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.2000P)^2^+0.0000P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         5916
_refine_ls_number_parameters     514
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.227
_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 -0.00347(13) 0.37765(5) -0.07659(13) 0.0705(6) Uani 1 1 d . . .
Ni1 Ni 0.0048(2) 0.53817(9) 0.0789(2) 0.0300(7) Uani 1 1 d . . .
Ni2 Ni 0.2155(3) 0.23227(12) 0.1102(3) 0.0503(11) Uani 1 1 d . . .
N1 N 0.0339(17) 0.4850(6) -0.0090(17) 0.032(5) Uani 1 1 d . . .
N2 N 0.100(2) 0.2779(7) -0.001(2) 0.048(6) Uani 1 1 d . . .
N3 N 0.340(2) 0.1923(8) 0.224(2) 0.051(7) Uani 1 1 d . . .
N4 N -0.0219(18) 0.5853(7) 0.1793(17) 0.039(5) Uani 1 1 d . . .
N5 N 0.153(2) 0.3812(8) 0.2038(19) 0.049(6) Uani 1 1 d . . .
N6 N -0.219(2) 0.4308(10) -0.185(4) 0.083(12) Uani 1 1 d . . .
N7 N 0.227(2) 0.3920(11) -0.047(2) 0.057(7) Uani 1 1 d . . .
N8 N -0.132(3) 0.3399(14) 0.047(3) 0.081(10) Uani 1 1 d . . .
N9 N 0.140(2) 0.5623(8) 0.127(2) 0.050(6) Uani 1 1 d . . .
N10 N 0.096(3) 0.5023(7) 0.225(2) 0.051(7) Uani 1 1 d . . .
N11 N -0.133(2) 0.5113(8) 0.021(2) 0.047(6) Uani 1 1 d . . .
H11 H -0.1391 0.4899 -0.0298 0.057 Uiso 1 1 calc R . .
N12 N -0.030(2) 0.5855(7) -0.044(2) 0.042(5) Uani 1 1 d . . .
N13 N 0.193(2) 0.1972(9) -0.024(3) 0.076(11) Uani 1 1 d . . .
N14 N 0.120(3) 0.1825(12) 0.107(4) 0.095(13) Uani 1 1 d . . .
N15 N 0.250(5) 0.2728(11) 0.243(3) 0.12(2) Uani 1 1 d . . .
H15 H 0.2044 0.2949 0.2049 0.143 Uiso 1 1 calc R . .
N16 N 0.315(3) 0.2639(11) 0.065(4) 0.090(14) Uani 1 1 d . . .
C1 C 0.028(2) 0.4479(9) -0.032(2) 0.036(4) Uani 1 1 d U . .
C2 C 0.064(2) 0.3114(9) -0.029(2) 0.041(4) Uani 1 1 d U . .
C3 C -0.104(2) 0.3309(8) -0.209(2) 0.036(4) Uani 1 1 d U . .
C4 C -0.021(2) 0.4030(8) -0.238(2) 0.032(4) Uani 1 1 d U . .
C5 C 0.102(2) 0.3816(8) 0.114(2) 0.037(4) Uani 1 1 d U . .
C6 C -0.146(2) 0.4105(8) -0.151(2) 0.035(4) Uani 1 1 d U . .
C7 C 0.150(3) 0.3843(9) -0.057(2) 0.039(4) Uani 1 1 d U . .
C8 C -0.093(2) 0.3533(10) 0.003(2) 0.045(4) Uani 1 1 d U . .
C9 C 0.223(3) 0.5447(10) 0.223(3) 0.060(5) Uani 1 1 d U . .
C10 C 0.319(3) 0.5590(15) 0.248(4) 0.081(5) Uani 1 1 d U . .
H10 H 0.3777 0.5482 0.3119 0.097 Uiso 1 1 d R . .
C11 C 0.323(4) 0.5911(19) 0.176(4) 0.091(5) Uani 1 1 d U . .
H11A H 0.3887 0.6002 0.1959 0.109 Uiso 1 1 d R . .
C12 C 0.244(3) 0.6099(12) 0.077(4) 0.071(5) Uani 1 1 d U . .
H12 H 0.2518 0.6315 0.0326 0.085 Uiso 1 1 d R . .
C13 C 0.152(3) 0.5926(11) 0.058(3) 0.058(4) Uani 1 1 d U . .
C14 C 0.055(3) 0.6078(9) -0.037(3) 0.049(4) Uani 1 1 d U . .
C15 C 0.043(3) 0.6463(10) -0.112(3) 0.059(6) Uani 1 1 d U . .
H15A H -0.0281 0.6501 -0.1703 0.089 Uiso 1 1 d R . .
H15B H 0.0827 0.6414 -0.1491 0.089 Uiso 1 1 d R . .
H15C H 0.0666 0.6726 -0.0657 0.089 Uiso 1 1 d R . .
C16 C 0.187(3) 0.5096(10) 0.285(3) 0.053(5) Uani 1 1 d U . .
C17 C 0.267(4) 0.4940(16) 0.396(3) 0.082(8) Uani 1 1 d U . .
H17A H 0.2551 0.5057 0.4555 0.122 Uiso 1 1 d R . .
H17B H 0.3325 0.5035 0.4092 0.122 Uiso 1 1 d R . .
H17C H 0.2647 0.4621 0.3974 0.122 Uiso 1 1 d R . .
C18 C 0.029(4) 0.4688(10) 0.271(3) 0.069(5) Uani 1 1 d U . .
H18A H 0.0689 0.4425 0.3097 0.083 Uiso 1 1 d R . .
H18B H 0.0156 0.4850 0.3245 0.083 Uiso 1 1 d R . .
C19 C -0.068(3) 0.4573(10) 0.172(3) 0.054(4) Uani 1 1 d U . .
H19A H -0.0960 0.4334 0.1965 0.065 Uiso 1 1 d R . .
H19B H -0.0499 0.4444 0.1178 0.065 Uiso 1 1 d R . .
C20 C -0.146(3) 0.4879(11) 0.112(3) 0.053(5) Uani 1 1 d U . .
H20A H -0.2107 0.4720 0.0754 0.063 Uiso 1 1 d R . .
H20B H -0.1478 0.5096 0.1641 0.063 Uiso 1 1 d R . .
C21 C -0.217(3) 0.5446(12) -0.048(3) 0.062(5) Uani 1 1 d U . .
H21A H -0.2833 0.5308 -0.0769 0.075 Uiso 1 1 d R . .
H21B H -0.2120 0.5695 0.0004 0.075 Uiso 1 1 d R . .
C22 C -0.205(3) 0.5607(12) -0.148(3) 0.063(5) Uani 1 1 d U . .
H22A H -0.2731 0.5692 -0.2092 0.076 Uiso 1 1 d R . .
H22B H -0.1830 0.5360 -0.1765 0.076 Uiso 1 1 d R . .
C23 C -0.132(3) 0.5990(11) -0.127(3) 0.052(5) Uani 1 1 d U . .
H23A H -0.1356 0.6078 -0.1988 0.062 Uiso 1 1 d R . .
H23B H -0.1512 0.6242 -0.0969 0.062 Uiso 1 1 d R . .
C24 C 0.128(3) 0.1624(12) -0.053(4) 0.079(5) Uani 1 1 d U . .
C25 C 0.100(3) 0.1418(14) -0.158(4) 0.083(6) Uani 1 1 d U . .
H25 H 0.0559 0.1177 -0.1827 0.099 Uiso 1 1 d R . .
C26 C 0.138(4) 0.157(2) -0.227(5) 0.105(6) Uani 1 1 d U . .
H26 H 0.1190 0.1430 -0.2967 0.125 Uiso 1 1 d R . .
C27 C 0.204(4) 0.1931(15) -0.194(4) 0.082(5) Uani 1 1 d U . .
H27 H 0.2302 0.2031 -0.2401 0.099 Uiso 1 1 d R . .
C28 C 0.231(3) 0.2132(14) -0.089(4) 0.078(5) Uani 1 1 d U . .
C29 C 0.087(3) 0.1561(13) 0.029(4) 0.078(6) Uani 1 1 d U . .
C30 C 0.047(4) 0.1104(16) 0.008(5) 0.105(10) Uani 1 1 d U . .
H30A H 0.0375 0.0994 -0.0641 0.157 Uiso 1 1 d R . .
H30B H -0.0183 0.1112 0.0052 0.157 Uiso 1 1 d R . .
H30C H 0.0927 0.0911 0.0693 0.157 Uiso 1 1 d R . .
C31 C 0.304(3) 0.2505(15) -0.021(5) 0.078(5) Uani 1 1 d U . .
C32 C 0.359(5) 0.270(2) -0.076(5) 0.110(9) Uani 1 1 d U . .
H32A H 0.3543 0.2487 -0.1319 0.164 Uiso 1 1 d R . .
H32B H 0.4301 0.2755 -0.0213 0.164 Uiso 1 1 d R . .
H32C H 0.3274 0.2974 -0.1147 0.164 Uiso 1 1 d R . .
C33 C 0.089(8) 0.186(4) 0.180(7) 0.195(7) Uani 1 1 d U . .
H33A H 0.1096 0.1590 0.2252 0.234 Uiso 1 1 d R . .
H33B H 0.0153 0.1846 0.1318 0.234 Uiso 1 1 d R . .
C34 C 0.107(10) 0.223(2) 0.263(5) 0.194(9) Uani 1 1 d U . .
H34A H 0.0470 0.2416 0.2288 0.233 Uiso 1 1 d R . .
H34B H 0.1111 0.2091 0.3302 0.233 Uiso 1 1 d R . .
C35 C 0.198(6) 0.252(2) 0.303(5) 0.123(8) Uani 1 1 d U . .
H35A H 0.2518 0.2361 0.3685 0.147 Uiso 1 1 d R . .
H35B H 0.1806 0.2770 0.3344 0.147 Uiso 1 1 d R . .
C36 C 0.346(5) 0.2992(19) 0.291(4) 0.105(8) Uani 1 1 d U . .
H36A H 0.3469 0.3212 0.3449 0.126 Uiso 1 1 d R . .
H36B H 0.4047 0.2798 0.3328 0.126 Uiso 1 1 d R . .
C37 C 0.350(4) 0.3203(14) 0.195(6) 0.133(6) Uani 1 1 d U . .
H37A H 0.3969 0.3451 0.2297 0.160 Uiso 1 1 d R . .
H37B H 0.2829 0.3332 0.1465 0.160 Uiso 1 1 d R . .
C38 C 0.381(4) 0.2989(16) 0.117(5) 0.101(7) Uani 1 1 d U . .
H38A H 0.3732 0.3198 0.0583 0.121 Uiso 1 1 d R . .
H38B H 0.4514 0.2890 0.1591 0.121 Uiso 1 1 d R . .

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 0.0779(11) 0.0634(9) 0.0670(9) 0.0015(8) 0.0337(8) -0.0003(8)
Ni1 0.0444(19) 0.0230(14) 0.0274(14) -0.0042(12) 0.0215(14) -0.0024(14)
Ni2 0.049(2) 0.0287(17) 0.043(2) 0.0048(15) 0.0002(17) 0.0127(16)
N1 0.050(14) 0.023(10) 0.032(11) 0.000(8) 0.027(10) 0.005(9)
N2 0.047(15) 0.030(12) 0.047(14) 0.011(10) 0.009(11) 0.014(10)
N3 0.048(15) 0.035(12) 0.037(12) 0.002(10) -0.003(11) 0.016(11)
N4 0.042(13) 0.043(12) 0.026(11) 0.004(9) 0.012(9) 0.005(10)
N5 0.050(16) 0.062(15) 0.023(12) -0.018(10) 0.008(11) -0.003(12)
N6 0.036(16) 0.047(16) 0.16(3) -0.028(19) 0.040(19) -0.011(13)
N7 0.028(14) 0.082(19) 0.056(16) 0.019(14) 0.016(12) 0.002(13)
N8 0.07(2) 0.12(3) 0.07(2) 0.016(19) 0.051(18) -0.01(2)
N9 0.058(16) 0.041(13) 0.059(15) -0.017(11) 0.035(13) -0.015(12)
N10 0.10(2) 0.028(11) 0.041(13) 0.008(10) 0.044(15) 0.019(13)
N11 0.054(16) 0.037(12) 0.056(15) -0.010(10) 0.031(12) -0.008(11)
N12 0.064(16) 0.028(11) 0.049(13) -0.007(9) 0.039(12) -0.003(11)
N13 0.055(18) 0.036(14) 0.09(2) -0.013(14) -0.002(16) 0.023(13)
N14 0.11(3) 0.06(2) 0.10(3) 0.05(2) 0.04(3) 0.03(2)
N15 0.21(6) 0.045(18) 0.05(2) 0.020(15) 0.03(3) 0.01(3)
N16 0.07(2) 0.048(17) 0.09(3) 0.012(16) -0.011(19) -0.004(15)
C1 0.046(7) 0.040(7) 0.021(6) 0.003(5) 0.017(5) -0.003(6)
C2 0.044(7) 0.041(7) 0.029(6) -0.001(6) 0.011(6) 0.000(7)
C3 0.043(7) 0.029(7) 0.029(6) -0.001(6) 0.013(6) -0.001(6)
C4 0.042(7) 0.027(7) 0.026(6) 0.007(6) 0.017(6) 0.004(6)
C5 0.050(7) 0.041(6) 0.015(6) 0.002(5) 0.011(5) 0.000(6)
C6 0.039(7) 0.030(7) 0.034(6) 0.003(6) 0.015(6) 0.005(6)
C7 0.051(7) 0.033(6) 0.027(6) 0.007(6) 0.016(6) 0.005(6)
C8 0.053(7) 0.047(7) 0.031(6) 0.001(6) 0.019(6) 0.001(6)
C9 0.068(8) 0.035(7) 0.065(8) -0.008(7) 0.024(7) 0.002(7)
C10 0.054(8) 0.083(8) 0.069(8) -0.014(7) 0.004(8) 0.009(7)
C11 0.059(9) 0.132(8) 0.080(8) -0.016(8) 0.032(8) -0.017(8)
C12 0.066(8) 0.053(8) 0.089(8) -0.012(7) 0.035(7) -0.007(7)
C13 0.061(8) 0.046(7) 0.065(7) -0.012(6) 0.030(7) 0.002(6)
C14 0.070(8) 0.035(7) 0.050(7) -0.009(6) 0.035(6) -0.003(7)
C15 0.089(13) 0.043(11) 0.064(12) 0.004(10) 0.053(10) -0.005(11)
C16 0.052(8) 0.042(7) 0.053(7) -0.008(6) 0.017(7) 0.009(7)
C17 0.070(13) 0.099(13) 0.048(12) 0.023(11) 0.009(11) 0.004(13)
C18 0.137(10) 0.029(8) 0.032(8) -0.001(7) 0.035(8) 0.017(8)
C19 0.085(7) 0.040(6) 0.068(6) 0.001(6) 0.062(6) -0.003(6)
C20 0.077(9) 0.046(8) 0.055(8) -0.016(7) 0.048(7) -0.009(8)
C21 0.058(9) 0.064(8) 0.052(8) -0.018(7) 0.018(7) 0.000(8)
C22 0.076(10) 0.065(9) 0.050(9) -0.009(8) 0.033(8) 0.016(9)
C23 0.060(9) 0.049(8) 0.042(8) -0.006(7) 0.023(7) 0.006(7)
C24 0.066(8) 0.044(7) 0.089(8) 0.004(7) 0.011(7) 0.021(7)
C25 0.050(8) 0.069(8) 0.090(8) -0.014(7) 0.006(7) 0.020(7)
C26 0.053(9) 0.127(9) 0.098(9) -0.030(8) 0.011(8) 0.029(8)
C27 0.083(7) 0.078(6) 0.081(7) 0.002(5) 0.037(5) 0.010(5)
C28 0.062(7) 0.068(7) 0.085(8) 0.016(7) 0.023(7) 0.025(7)
C29 0.059(9) 0.053(8) 0.094(9) 0.005(8) 0.017(8) 0.018(8)
C30 0.090(14) 0.080(13) 0.105(14) 0.029(13) 0.019(13) 0.017(13)
C31 0.067(7) 0.068(7) 0.083(7) 0.007(7) 0.024(6) 0.010(6)
C32 0.092(14) 0.119(14) 0.120(14) -0.023(13) 0.054(13) 0.004(13)
C33 0.171(10) 0.282(10) 0.090(10) -0.004(9) 0.033(10) 0.097(10)
C34 0.345(12) 0.070(11) 0.078(11) 0.014(10) 0.037(11) 0.051(11)
C35 0.150(12) 0.119(11) 0.066(11) 0.008(10) 0.030(11) 0.065(11)
C36 0.104(10) 0.095(10) 0.067(10) 0.006(9) 0.007(10) 0.057(10)
C37 0.072(8) 0.045(8) 0.157(8) -0.014(7) -0.038(8) 0.005(7)
C38 0.068(9) 0.068(9) 0.112(9) 0.010(8) 0.002(8) 0.001(8)

_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 C6 2.11(3) . ?
W1 C3 2.17(3) . ?
W1 C4 2.18(2) . ?
W1 C2 2.18(3) . ?
W1 C1 2.18(3) . ?
W1 C7 2.20(3) . ?
W1 C8 2.21(3) . ?
W1 C5 2.24(3) . ?
Ni1 N9 1.94(3) . ?
Ni1 N11 1.99(3) . ?
Ni1 N12 2.04(2) . ?
Ni1 N10 2.05(2) . ?
Ni1 N4 2.12(2) . ?
Ni1 N1 2.155(19) . ?
Ni2 N13 1.95(3) . ?
Ni2 N15 2.00(4) . ?
Ni2 N14 2.07(4) . ?
Ni2 N16 2.09(5) . ?
Ni2 N3 2.10(2) . ?
Ni2 N2 2.13(2) . ?
N1 C1 1.15(3) . ?
N2 C2 1.12(3) . ?
N3 C3 1.12(3) 4 ?
N4 C4 1.15(3) 2_565 ?
N5 C5 1.05(3) . ?
N6 C6 1.13(4) . ?
N7 C7 1.12(4) . ?
N8 C8 1.10(4) . ?
N9 C13 1.37(5) . ?
N9 C9 1.37(5) . ?
N10 C16 1.22(4) . ?
N10 C18 1.73(5) . ?
N11 C20 1.49(4) . ?
N11 C21 1.51(4) . ?
N11 H11 0.9100 . ?
N12 C14 1.40(4) . ?
N12 C23 1.43(4) . ?
N13 C24 1.35(5) . ?
N13 C28 1.36(6) . ?
N14 C29 1.21(6) . ?
N14 C33 1.27(11) . ?
N15 C36 1.48(9) . ?
N15 C35 1.51(10) . ?
N15 H15 0.9100 . ?
N16 C31 1.16(6) . ?
N16 C38 1.37(6) . ?
C3 N3 1.12(3) 4_454 ?
C4 N4 1.15(3) 2_564 ?
C9 C10 1.38(6) . ?
C9 C16 1.59(5) . ?
C10 C11 1.38(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.38(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.45(5) . ?
C14 C15 1.49(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.45(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.44(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.39(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.50(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.53(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.40(6) . ?
C24 C29 1.51(7) . ?
C25 C26 1.38(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(6) . ?
C27 H27 0.9300 . ?
C28 C31 1.52(7) . ?
C29 C30 1.47(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.48(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.49(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.48(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.46(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.48(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 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
C6 W1 C3 77.9(10) . . ?
C6 W1 C4 77.1(10) . . ?
C3 W1 C4 74.2(10) . . ?
C6 W1 C2 141.3(11) . . ?
C3 W1 C2 71.2(10) . . ?
C4 W1 C2 114.8(10) . . ?
C6 W1 C1 73.0(10) . . ?
C3 W1 C1 144.8(9) . . ?
C4 W1 C1 80.4(9) . . ?
C2 W1 C1 143.0(10) . . ?
C6 W1 C7 140.8(10) . . ?
C3 W1 C7 114.6(11) . . ?
C4 W1 C7 71.8(10) . . ?
C2 W1 C7 75.1(11) . . ?
C1 W1 C7 78.8(10) . . ?
C6 W1 C8 70.2(11) . . ?
C3 W1 C8 80.6(11) . . ?
C4 W1 C8 142.1(10) . . ?
C2 W1 C8 82.0(11) . . ?
C1 W1 C8 107.0(10) . . ?
C7 W1 C8 145.7(10) . . ?
C6 W1 C5 119.4(10) . . ?
C3 W1 C5 140.6(9) . . ?
C4 W1 C5 141.0(10) . . ?
C2 W1 C5 75.6(9) . . ?
C1 W1 C5 72.8(9) . . ?
C7 W1 C5 75.6(10) . . ?
C8 W1 C5 74.2(11) . . ?
N9 Ni1 N11 176.1(11) . . ?
N9 Ni1 N12 79.1(11) . . ?
N11 Ni1 N12 99.9(10) . . ?
N9 Ni1 N10 78.0(12) . . ?
N11 Ni1 N10 103.1(12) . . ?
N12 Ni1 N10 157.0(12) . . ?
N9 Ni1 N4 92.2(10) . . ?
N11 Ni1 N4 91.6(10) . . ?
N12 Ni1 N4 89.5(8) . . ?
N10 Ni1 N4 89.8(9) . . ?
N9 Ni1 N1 89.7(9) . . ?
N11 Ni1 N1 86.7(9) . . ?
N12 Ni1 N1 96.8(8) . . ?
N10 Ni1 N1 84.7(8) . . ?
N4 Ni1 N1 173.7(8) . . ?
N13 Ni2 N15 173(2) . . ?
N13 Ni2 N14 77.6(19) . . ?
N15 Ni2 N14 109(2) . . ?
N13 Ni2 N16 79.1(18) . . ?
N15 Ni2 N16 94(2) . . ?
N14 Ni2 N16 156.1(19) . . ?
N13 Ni2 N3 92.3(10) . . ?
N15 Ni2 N3 87.8(15) . . ?
N14 Ni2 N3 87.7(13) . . ?
N16 Ni2 N3 87.9(12) . . ?
N13 Ni2 N2 90.1(11) . . ?
N15 Ni2 N2 89.2(14) . . ?
N14 Ni2 N2 97.5(13) . . ?
N16 Ni2 N2 87.8(12) . . ?
N3 Ni2 N2 174.6(11) . . ?
C1 N1 Ni1 149(2) . . ?
C2 N2 Ni2 155(2) . . ?
C3 N3 Ni2 169(3) 4 . ?
C4 N4 Ni1 153(2) 2_565 . ?
C13 N9 C9 122(3) . . ?
C13 N9 Ni1 119(2) . . ?
C9 N9 Ni1 118(2) . . ?
C16 N10 C18 122(3) . . ?
C16 N10 Ni1 122(2) . . ?
C18 N10 Ni1 115(2) . . ?
C20 N11 C21 114(3) . . ?
C20 N11 Ni1 114(2) . . ?
C21 N11 Ni1 111(2) . . ?
C20 N11 H11 105.6 . . ?
C21 N11 H11 105.6 . . ?
Ni1 N11 H11 105.6 . . ?
C14 N12 C23 120(3) . . ?
C14 N12 Ni1 115(2) . . ?
C23 N12 Ni1 125(2) . . ?
C24 N13 C28 124(4) . . ?
C24 N13 Ni2 118(4) . . ?
C28 N13 Ni2 118(3) . . ?
C29 N14 C33 125(7) . . ?
C29 N14 Ni2 118(4) . . ?
C33 N14 Ni2 116(7) . . ?
C36 N15 C35 130(4) . . ?
C36 N15 Ni2 119(4) . . ?
C35 N15 Ni2 104(3) . . ?
C36 N15 H15 98.9 . . ?
C35 N15 H15 98.9 . . ?
Ni2 N15 H15 98.9 . . ?
C31 N16 C38 119(6) . . ?
C31 N16 Ni2 111(3) . . ?
C38 N16 Ni2 130(5) . . ?
N1 C1 W1 172(2) . . ?
N2 C2 W1 178(2) . . ?
N3 C3 W1 176(3) 4_454 . ?
N4 C4 W1 174(2) 2_564 . ?
N5 C5 W1 176(2) . . ?
N6 C6 W1 175(2) . . ?
N7 C7 W1 173(3) . . ?
N8 C8 W1 176(3) . . ?
N9 C9 C10 117(3) . . ?
N9 C9 C16 111(3) . . ?
C10 C9 C16 131(3) . . ?
C9 C10 C11 117(4) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 122.0 . . ?
C10 C11 C12 129(4) . . ?
C10 C11 H11A 114.8 . . ?
C12 C11 H11A 115.7 . . ?
C13 C12 C11 109(4) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 124.9 . . ?
N9 C13 C12 125(3) . . ?
N9 C13 C14 113(3) . . ?
C12 C13 C14 121(4) . . ?
N12 C14 C13 113(3) . . ?
N12 C14 C15 122(3) . . ?
C13 C14 C15 125(3) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 108.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 134(4) . . ?
N10 C16 C9 110(3) . . ?
C17 C16 C9 116(4) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.0 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N10 108(2) . . ?
C19 C18 H18A 111.4 . . ?
N10 C18 H18A 111.0 . . ?
C19 C18 H18B 108.0 . . ?
N10 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C18 123(3) . . ?
C20 C19 H19A 107.3 . . ?
C18 C19 H19A 106.5 . . ?
C20 C19 H19B 107.2 . . ?
C18 C19 H19B 104.8 . . ?
H19A C19 H19B 106.6 . . ?
C19 C20 N11 112(3) . . ?
C19 C20 H20A 108.3 . . ?
N11 C20 H20A 109.1 . . ?
C19 C20 H20B 110.2 . . ?
N11 C20 H20B 109.2 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 N11 109(3) . . ?
C22 C21 H21A 109.8 . . ?
N11 C21 H21A 109.5 . . ?
C22 C21 H21B 110.2 . . ?
N11 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 118(3) . . ?
C21 C22 H22A 107.3 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.4 . . ?
C23 C22 H22B 106.9 . . ?
H22A C22 H22B 107.1 . . ?
N12 C23 C22 109(3) . . ?
N12 C23 H23A 111.0 . . ?
C22 C23 H23A 109.9 . . ?
N12 C23 H23B 109.4 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 108.3 . . ?
N13 C24 C25 117(5) . . ?
N13 C24 C29 112(4) . . ?
C25 C24 C29 130(4) . . ?
C26 C25 C24 120(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 118(5) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 121.1 . . ?
N13 C28 C27 119(4) . . ?
N13 C28 C31 107(4) . . ?
C27 C28 C31 134(5) . . ?
N14 C29 C30 137(5) . . ?
N14 C29 C24 114(4) . . ?
C30 C29 C24 105(4) . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 107.6 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 110.3 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N16 C31 C32 122(5) . . ?
N16 C31 C28 124(5) . . ?
C32 C31 C28 114(5) . . ?
C31 C32 H32A 105.8 . . ?
C31 C32 H32B 111.7 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 110.8 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 C34 129(10) . . ?
N14 C33 H33A 106.5 . . ?
C34 C33 H33A 106.2 . . ?
N14 C33 H33B 102.4 . . ?
C34 C33 H33B 104.8 . . ?
H33A C33 H33B 106.0 . . ?
C35 C34 C33 120(10) . . ?
C35 C34 H34A 107.7 . . ?
C33 C34 H34A 107.8 . . ?
C35 C34 H34B 107.3 . . ?
C33 C34 H34B 106.4 . . ?
H34A C34 H34B 106.7 . . ?
C34 C35 N15 133(5) . . ?
C34 C35 H35A 104.2 . . ?
N15 C35 H35A 105.3 . . ?
C34 C35 H35B 102.8 . . ?
N15 C35 H35B 103.0 . . ?
H35A C35 H35B 105.4 . . ?
C37 C36 N15 108(4) . . ?
C37 C36 H36A 111.2 . . ?
N15 C36 H36A 109.8 . . ?
C37 C36 H36B 109.9 . . ?
N15 C36 H36B 109.6 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 C38 126(4) . . ?
C36 C37 H37A 104.6 . . ?
C38 C37 H37A 105.6 . . ?
C36 C37 H37B 106.0 . . ?
C38 C37 H37B 106.8 . . ?
H37A C37 H37B 106.2 . . ?
N16 C38 C37 107(5) . . ?
N16 C38 H38A 109.0 . . ?
C37 C38 H38A 109.7 . . ?
N16 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.241


_database_code_depnum_ccdc_archive 'CCDC 934883'