# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1495993'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Ni O40 P W11), 5(C30 H24 N6 Ni), 1.08(H2 O)'
_chemical_formula_sum            'C150 H120 N30 Ni7 O81.08 P2 W22'
_chemical_formula_weight         8157.64
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.977(3)
_cell_length_b                   16.7308(17)
_cell_length_c                   44.363(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.407(2)
_cell_angle_gamma                90
_cell_volume                     21328(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.41
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    12.510
_exptl_absorpt_correction_T_max  0.5206
_exptl_absorpt_correction_T_min  0.2248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             14931
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            64496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.408
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14684
_reflns_number_total             24104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       auto
_computing_data_collection       auto
_computing_data_reduction        auto
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.470
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         24104
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{W11, Ni11}
{Ni1, W12}
3. Uiso/Uaniso restraints and constraints
Ni4 \\sim N14 \\sim C71 \\sim C67 \\sim C70 \\sim C68 \\sim C58 \\sim N14A
\\sim N13A \\sim N13B \\sim N15 \\sim N16 \\sim C69 \\sim C59 \\sim C76 \\sim
C72 \\sim C78 \\sim C81 \\sim C86 \\sim C84 \\sim C65 \\sim CXF \\sim C62 \\sim
C60 \\sim C75 \\sim C73 \\sim C77 \\sim C80 \\sim C85 \\sim C82 \\sim C1AA
\\sim CXE \\sim C61 \\sim C74 \\sim C79 \\sim C83 \\sim C0AA: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(W11) = Uanis(Ni11)
Uanis(Ni1) = Uanis(W12)
4. Rigid body (RIGU) restrains
 Ni2, C2, C4, C5, N9, C7, C10, N4, C36, C39, C18, C25, N7, N10, N11, N12, C22,
 C24, C31, C21, C33, C49, C90, C6, C56, C30, C45, C47, C54, C87, C55, C57, C89,
 C34, C38, C50, C88
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Ni3, C1, C11, C12, N1, C44, N6, C9, C8, C40, C17, C13, N2, N3, N5, N8, C29,
 C16, C28, C14, C20, C23, C41, C15, C26, C46, C35, C27, C19, C52, C53, C48, C42,
  C43, C32, C3, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Ni11)=Sof(W12)=1-FVAR(1)
 Sof(W11)=Sof(Ni1)=FVAR(1)
 Fixed Sof: N14(0.5) C71(0.5) H71(0.5) C70(0.5) H70(0.5) C69(0.5) H69(0.5)
 C68(0.5) H68(0.5) C67(0.5) N14A(0.5) C76(0.5) H76(0.5) C75(0.5) H75(0.5)
 C74(0.5) H74(0.5) C73(0.5) H73(0.5) C72(0.5) N13B(0.5) C86(0.5) H86(0.5)
 C85(0.5) H85(0.5) C83(0.5) H83(0.5) C82(0.5) H82(0.5) C84(0.5) C78(0.5)
 C77(0.5) H77(0.5) C79(0.5) H79(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5)
 N15(0.5) C65(0.5) C1AA(0.5) H1AA(0.5) C0AA(0.5) H0AA(0.5) CXE(0.5) HXE(0.5)
 CXF(0.5) HXF(0.5) N16(0.5) C58(0.5) C59(0.5) H59(0.5) C60(0.5) H60(0.5)
 C61(0.5) H61(0.5) C62(0.5) H62(0.5) O6W(0.54) H6WA(0.54) H6WB(0.54) N13A(0.5)
 Fixed Uiso: H71(0.05) H70(0.05) H69(0.05) H68(0.05) H76(0.05) H75(0.05)
 H74(0.05) H73(0.05) H86(0.05) H85(0.05) H83(0.05) H82(0.05) H77(0.05)
 H79(0.05) H80(0.05) H81(0.05) H1AA(0.05) H0AA(0.05) HXE(0.05) HXF(0.05)
 H59(0.05) H60(0.05) H61(0.05) H62(0.05)
6.a Riding coordinates:
 O6W(H6WA,H6WB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C52(H52),
 C53(H53), C54(H54), C71(H71), C70(H70), C69(H69), C68(H68), C76(H76), C75(H75),
  C74(H74), C73(H73), C86(H86), C85(H85), C83(H83), C82(H82), C77(H77),
 C79(H79), C80(H80), C81(H81), C1AA(H1AA), C0AA(H0AA), CXE(HXE), CXF(HXF),
 C59(H59), C60(H60), C61(H61), C62(H62), C55(H55), C50(H50), C87(H87), C49(H49),
  C56(H56), C89(H89), C88(H88), C57(H57)
6.c Fitted hexagon refined as free rotating group:
 N14(C71,C70,C69,C68,C67), N14A(C76,C75,C74,C73,C72), N13B(C86,C85,C83,C82,
 C84), N15(C65,C1AA,C0AA,CXE,CXF), N16(C58,C59,C60,C61,C62), N11(C90,C55,C50,
 C87,C49), N12(C56,C89,C88,C57,C6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.38229(2) 0.86179(3) 0.64803(2) 0.02925(13) Uani 1 1 d . . . . .
W2 W 0.42660(2) 0.57186(3) 0.65477(2) 0.02910(13) Uani 1 1 d . . . . .
W3 W 0.44166(2) 0.74087(3) 0.60391(2) 0.02986(13) Uani 1 1 d . . . . .
W4 W 0.26343(2) 0.80481(4) 0.66292(2) 0.03132(14) Uani 1 1 d . . . . .
W5 W 0.36549(2) 0.69059(3) 0.69851(2) 0.02973(13) Uani 1 1 d . . . . .
W6 W 0.34531(2) 0.84401(3) 0.57089(2) 0.03160(14) Uani 1 1 d . . . . .
W7 W 0.31732(2) 0.51543(4) 0.66815(2) 0.03567(15) Uani 1 1 d . . . . .
W8 W 0.21502(2) 0.62956(4) 0.63393(2) 0.03428(14) Uani 1 1 d . . . . .
W9 W 0.38790(2) 0.55152(3) 0.57124(2) 0.03142(14) Uani 1 1 d . . . . .
W10 W 0.22931(2) 0.78616(3) 0.58533(2) 0.03037(13) Uani 1 1 d . . . . .
W11 W 0.27856(2) 0.50072(4) 0.58462(2) 0.0318(2) Uani 0.869(3) 1 d . . . A 2
C1 C 0.4167(5) 1.2235(9) 0.9740(3) 0.036(2) Uani 1 1 d . U . . .
C2 C 0.4252(5) 1.6431(10) 0.7970(4) 0.0481(12) Uani 1 1 d . U . . .
C3 C 0.4802(8) 0.9689(12) 0.8639(5) 0.094(8) Uani 1 1 d . U . . .
H3 H 0.4821 0.9240 0.8517 0.113 Uiso 1 1 calc R . . . .
C4 C 0.4626(5) 1.6588(10) 0.7807(4) 0.0504(16) Uani 1 1 d . U . . .
H4 H 0.4673 1.6279 0.7639 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3925(5) 1.5773(10) 0.7888(4) 0.0490(10) Uani 1 1 d . U . . .
C7 C 0.4919(5) 1.7205(10) 0.7899(4) 0.0505(17) Uani 1 1 d . U . . .
H7 H 0.5174 1.7309 0.7798 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3881(5) 1.1232(9) 0.9403(3) 0.042(3) Uani 1 1 d . U . . .
H8 H 0.3903 1.0938 0.9227 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3439(5) 1.1562(9) 0.9790(3) 0.042(3) Uani 1 1 d . U . . .
H9 H 0.3175 1.1496 0.9887 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3935(5) 1.5287(10) 0.7632(4) 0.0518(17) Uani 1 1 d . U . . .
H10 H 0.4149 1.5387 0.7498 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4522(5) 1.2825(10) 0.9827(4) 0.053(4) Uani 1 1 d . U . . .
C12 C 0.3762(5) 1.2124(10) 0.9887(3) 0.044(3) Uani 1 1 d . U . . .
H12 H 0.3719 1.2443 1.0053 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3511(5) 1.1103(9) 0.9551(3) 0.040(3) Uani 1 1 d . U . . .
H13 H 0.3303 1.0694 0.9488 0.048 Uiso 1 1 calc R . . . .
C14 C 0.5246(5) 1.0424(9) 0.9436(4) 0.043(3) Uani 1 1 d . U . . .
C15 C 0.5291(5) 1.3051(8) 0.8904(3) 0.036(2) Uani 1 1 d . U . . .
C16 C 0.4786(5) 1.3199(9) 0.8808(3) 0.039(3) Uani 1 1 d . U . . .
C17 C 0.5211(6) 1.3433(10) 0.9716(4) 0.055(4) Uani 1 1 d . U . . .
H17 H 0.5434 1.3499 0.9585 0.067 Uiso 1 1 calc R . . . .
C18 C 0.3624(6) 1.4659(11) 0.7579(4) 0.0620(18) Uani 1 1 d . U . . .
H18 H 0.3620 1.4336 0.7409 0.074 Uiso 1 1 calc R . . . .
C19 C 0.5639(7) 1.0618(11) 1.0030(4) 0.076(6) Uani 1 1 d . U . . .
H19 H 0.5763 1.0681 1.0233 0.091 Uiso 1 1 calc R . . . .
C20 C 0.5403(6) 1.1224(11) 0.9868(4) 0.059(4) Uani 1 1 d . U . . .
H20 H 0.5379 1.1716 0.9962 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3194(5) 1.5555(9) 0.8838(4) 0.0448(14) Uani 1 1 d . U . . .
C22 C 0.3331(6) 1.4537(11) 0.7782(4) 0.0629(17) Uani 1 1 d . U . . .
H22 H 0.3134 1.4097 0.7761 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5006(5) 1.0382(9) 0.9112(3) 0.041(3) Uani 1 1 d . U . . .
C24 C 0.3706(5) 1.5473(9) 0.8925(4) 0.0431(15) Uani 1 1 d . U . . .
C25 C 0.3316(6) 1.5042(11) 0.8020(4) 0.0554(14) Uani 1 1 d . U . . .
H25 H 0.3087 1.4961 0.8146 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5849(5) 1.2289(10) 0.9215(4) 0.048(3) Uani 1 1 d . U . . .
H26 H 0.5918 1.1874 0.9353 0.058 Uiso 1 1 calc R . . . .
C27 C 0.5484(6) 0.9812(10) 0.9597(4) 0.056(4) Uani 1 1 d . U . . .
H27 H 0.5507 0.9314 0.9507 0.067 Uiso 1 1 calc R . . . .
C28 C 0.4044(5) 1.2919(9) 0.8894(4) 0.043(3) Uani 1 1 d . U . . .
H28 H 0.3845 1.2658 0.9010 0.051 Uiso 1 1 calc R . . . .
C29 C 0.5230(7) 1.3913(14) 0.9979(5) 0.090(7) Uani 1 1 d . U . . .
H29 H 0.5479 1.4257 1.0032 0.107 Uiso 1 1 calc R . . . .
C30 C 0.3912(5) 1.5007(10) 0.9161(4) 0.052(2) Uani 1 1 d . U . . .
H30 H 0.3729 1.4718 0.9279 0.062 Uiso 1 1 calc R . . . .
C31 C 0.4437(5) 1.5788(10) 0.8806(4) 0.055(2) Uani 1 1 d . U . . .
H31 H 0.4621 1.6053 0.8681 0.066 Uiso 1 1 calc R . . . .
C32 C 0.5680(8) 0.9932(12) 0.9881(4) 0.083(6) Uani 1 1 d . U . . .
H32 H 0.5854 0.9520 0.9980 0.099 Uiso 1 1 calc R . . . .
C33 C 0.2604(6) 1.6142(12) 0.8496(4) 0.066(2) Uani 1 1 d . U . . .
H33 H 0.2510 1.6504 0.8341 0.079 Uiso 1 1 calc R . . . .
C34 C 0.4386(5) 1.4972(10) 0.9219(4) 0.056(2) Uani 1 1 d . U . . .
H34 H 0.4524 1.4689 0.9388 0.067 Uiso 1 1 calc R . . . .
C35 C 0.3851(5) 1.3387(9) 0.8667(3) 0.042(3) Uani 1 1 d . U . . .
H35 H 0.3530 1.3447 0.8627 0.051 Uiso 1 1 calc R . . . .
C36 C 0.4469(6) 1.7478(11) 0.8279(4) 0.0572(18) Uani 1 1 d . U . . .
H36 H 0.4418 1.7797 0.8443 0.069 Uiso 1 1 calc R . . . .
C37 C 0.6091(6) 1.3319(11) 0.8897(4) 0.060(4) Uani 1 1 d . U . . .
H37 H 0.6326 1.3609 0.8822 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2407(6) 1.5217(12) 0.8874(4) 0.069(3) Uani 1 1 d . U . . .
H38 H 0.2190 1.4937 0.8970 0.083 Uiso 1 1 calc R . . . .
C39 C 0.4842(6) 1.7659(11) 0.8135(4) 0.0615(19) Uani 1 1 d . U . . .
H39 H 0.5037 1.8084 0.8199 0.074 Uiso 1 1 calc R . . . .
C40 C 0.4896(8) 1.3867(16) 1.0145(6) 0.122(10) Uani 1 1 d . U . . .
H40 H 0.4896 1.4217 1.0308 0.146 Uiso 1 1 calc R . . . .
C41 C 0.4509(6) 1.0954(10) 0.8730(4) 0.053(4) Uani 1 1 d . U . . .
H41 H 0.4316 1.1376 0.8659 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6199(6) 1.2713(11) 0.9114(4) 0.059(4) Uani 1 1 d . U . . .
H42 H 0.6507 1.2603 0.9188 0.071 Uiso 1 1 calc R . . . .
C43 C 0.4145(5) 1.3777(10) 0.8496(4) 0.057(4) Uani 1 1 d . U . . .
H43 H 0.4024 1.4092 0.8332 0.068 Uiso 1 1 calc R . . . .
C44 C 0.4551(8) 1.3334(14) 1.0091(5) 0.103(8) Uani 1 1 d . U . . .
H44 H 0.4329 1.3292 1.0225 0.124 Uiso 1 1 calc R . . . .
C45 C 0.4650(6) 1.5335(10) 0.9040(4) 0.052(2) Uani 1 1 d . U . . .
H45 H 0.4972 1.5284 0.9072 0.063 Uiso 1 1 calc R . . . .
C46 C 0.4615(5) 1.3698(10) 0.8568(4) 0.054(4) Uani 1 1 d . U . . .
H46 H 0.4818 1.3973 0.8459 0.065 Uiso 1 1 calc R . . . .
C47 C 0.2887(5) 1.5167(10) 0.8973(4) 0.054(2) Uani 1 1 d . U . . .
H47 H 0.2989 1.4848 0.9140 0.065 Uiso 1 1 calc R . . . .
C48 C 0.5634(5) 1.3473(11) 0.8798(4) 0.061(5) Uani 1 1 d . U . . .
H48 H 0.5557 1.3875 0.8655 0.074 Uiso 1 1 calc R . . . .
C52 C 0.5067(7) 0.9739(11) 0.8934(4) 0.070(5) Uani 1 1 d . U . . .
H52 H 0.5277 0.9339 0.9002 0.084 Uiso 1 1 calc R . . . .
C53 C 0.4524(7) 1.0302(11) 0.8542(4) 0.076(6) Uani 1 1 d . U . . .
H53 H 0.4347 1.0289 0.8351 0.091 Uiso 1 1 calc R . . . .
C54 C 0.2279(6) 1.5682(12) 0.8637(4) 0.075(2) Uani 1 1 d . U . . .
H54 H 0.1966 1.5709 0.8560 0.090 Uiso 1 1 calc R . . . .
N14 N 0.4310(6) 1.1571(12) 0.7713(5) 0.056(2) Uani 0.5 1 d . U . B -1
C71 C 0.4083(7) 1.2214(9) 0.7827(5) 0.056(2) Uani 0.5 1 d G U . B -1
H71 H 0.4222 1.2717 0.7839 0.050 Uiso 0.5 1 calc R . . B -1
C70 C 0.3650(7) 1.2106(11) 0.7924(5) 0.056(2) Uani 0.5 1 d G U . B -1
H70 H 0.3499 1.2536 0.8001 0.050 Uiso 0.5 1 calc R . . B -1
C69 C 0.3443(6) 1.1355(13) 0.7906(5) 0.056(2) Uani 0.5 1 d G U . B -1
H69 H 0.3154 1.1283 0.7971 0.050 Uiso 0.5 1 calc R . . B -1
C68 C 0.3670(7) 1.0712(10) 0.7791(5) 0.056(2) Uani 0.5 1 d G U . B -1
H68 H 0.3531 1.0210 0.7779 0.050 Uiso 0.5 1 calc R . . B -1
C67 C 0.4103(7) 1.0820(10) 0.7695(5) 0.056(2) Uani 0.5 1 d G U . B -1
N14A N 0.5577(7) 1.1711(12) 0.7363(5) 0.0652(11) Uani 0.5 1 d . U . B -1
C76 C 0.5654(7) 1.1865(13) 0.7065(4) 0.0653(12) Uani 0.5 1 d G U . B -1
H76 H 0.5407 1.1857 0.6909 0.050 Uiso 0.5 1 calc R . . B -1
C75 C 0.6101(9) 1.2032(13) 0.7001(4) 0.0654(12) Uani 0.5 1 d G U . B -1
H75 H 0.6153 1.2135 0.6802 0.050 Uiso 0.5 1 calc R . . B -1
C74 C 0.6471(7) 1.2044(13) 0.7234(5) 0.0655(13) Uani 0.5 1 d G U . B -1
H74 H 0.6770 1.2155 0.7191 0.050 Uiso 0.5 1 calc R . . B -1
C73 C 0.6394(7) 1.1890(13) 0.7531(4) 0.0654(12) Uani 0.5 1 d G U . B -1
H73 H 0.6642 1.1898 0.7687 0.050 Uiso 0.5 1 calc R . . B -1
C72 C 0.5947(9) 1.1723(13) 0.7595(3) 0.0652(12) Uani 0.5 1 d G U . B -1
N13B N 0.4554(7) 1.1800(12) 0.7091(5) 0.051(2) Uani 0.5 1 d . U . B -1
C86 C 0.4348(8) 1.1194(9) 0.6906(5) 0.051(2) Uani 0.5 1 d G U . B -1
H86 H 0.4460 1.0673 0.6929 0.050 Uiso 0.5 1 calc R . . B -1
C85 C 0.3975(8) 1.1364(10) 0.6686(4) 0.051(2) Uani 0.5 1 d G U . B -1
H85 H 0.3838 1.0958 0.6562 0.050 Uiso 0.5 1 calc R . . B -1
C83 C 0.3808(6) 1.2142(12) 0.6650(4) 0.051(2) Uani 0.5 1 d G U . B -1
H83 H 0.3558 1.2256 0.6503 0.050 Uiso 0.5 1 calc R . . B -1
C82 C 0.4013(7) 1.2748(9) 0.6835(5) 0.051(2) Uani 0.5 1 d G U . B -1
H82 H 0.3902 1.3269 0.6811 0.050 Uiso 0.5 1 calc R . . B -1
C84 C 0.4386(7) 1.2578(10) 0.7055(4) 0.051(2) Uani 0.5 1 d G U . B -1
C78 C 0.5828(15) 1.163(2) 0.7894(8) 0.0651(13) Uani 0.5 1 d . U . B 1
C77 C 0.6170(15) 1.1492(19) 0.8134(8) 0.0651(14) Uani 0.5 1 d . U . B 1
H77 H 0.6485 1.1465 0.8112 0.050 Uiso 0.5 1 calc R . . B 1
C79 C 0.5990(15) 1.138(2) 0.8434(8) 0.0651(14) Uani 0.5 1 d . U . B 1
H79 H 0.6195 1.1372 0.8613 0.050 Uiso 0.5 1 calc R . . B 1
C80 C 0.5554(15) 1.131(2) 0.8442(8) 0.0651(14) Uani 0.5 1 d . U . B 1
H80 H 0.5442 1.1127 0.8617 0.050 Uiso 0.5 1 calc R . . B 1
C81 C 0.5270(15) 1.1498(19) 0.8203(8) 0.0651(14) Uani 0.5 1 d . U . B 1
H81 H 0.4958 1.1560 0.8228 0.050 Uiso 0.5 1 calc R . . B 1
N15 N 0.4884(7) 1.2921(7) 0.7490(5) 0.051(2) Uani 0.5 1 d . U . B -1
C65 C 0.4620(7) 1.3174(10) 0.7223(4) 0.051(2) Uani 0.5 1 d G U . B -1
C1AA C 0.4602(7) 1.3981(11) 0.7148(4) 0.051(2) Uani 0.5 1 d G U . B -1
H1AA H 0.4425 1.4150 0.6969 0.050 Uiso 0.5 1 calc R . . B -1
C0AA C 0.4846(10) 1.4535(8) 0.7340(6) 0.051(2) Uani 0.5 1 d G U . B -1
H0AA H 0.4834 1.5075 0.7290 0.050 Uiso 0.5 1 calc R . . B -1
CXE C 0.5110(10) 1.4282(10) 0.7607(5) 0.051(2) Uani 0.5 1 d G U . B -1
HXE H 0.5273 1.4652 0.7735 0.050 Uiso 0.5 1 calc R . . B -1
CXF C 0.5129(7) 1.3475(11) 0.7682(4) 0.051(2) Uani 0.5 1 d G U . B -1
HXF H 0.5305 1.3305 0.7860 0.050 Uiso 0.5 1 calc R . . B -1
N16 N 0.4812(7) 1.0472(9) 0.7520(5) 0.056(2) Uani 0.5 1 d . U . B -1
C58 C 0.4369(6) 1.0242(11) 0.7575(5) 0.056(2) Uani 0.5 1 d G U . B -1
C59 C 0.4228(5) 0.9452(12) 0.7529(5) 0.056(2) Uani 0.5 1 d G U . B -1
H59 H 0.3931 0.9298 0.7566 0.050 Uiso 0.5 1 calc R . . B -1
C60 C 0.4529(7) 0.8894(9) 0.7429(5) 0.057(2) Uani 0.5 1 d G U . B -1
H60 H 0.4434 0.8365 0.7399 0.050 Uiso 0.5 1 calc R . . B -1
C61 C 0.4971(7) 0.9124(11) 0.7375(5) 0.056(2) Uani 0.5 1 d G U . B -1
H61 H 0.5173 0.8750 0.7308 0.050 Uiso 0.5 1 calc R . . B -1
C62 C 0.5113(5) 0.9914(12) 0.7420(5) 0.056(2) Uani 0.5 1 d G U . B -1
H62 H 0.5409 1.0068 0.7384 0.050 Uiso 0.5 1 calc R . . B -1
N1 N 0.4220(4) 1.1759(7) 0.9492(3) 0.0372(14) Uani 1 1 d . U . . .
N2 N 0.4498(4) 1.2798(7) 0.8966(3) 0.0358(14) Uani 1 1 d . U . . .
N3 N 0.5201(4) 1.1138(7) 0.9570(3) 0.0388(14) Uani 1 1 d . U . . .
N4 N 0.3612(4) 1.5651(8) 0.8084(3) 0.0518(4) Uani 1 1 d . U . . .
N5 N 0.4751(4) 1.1026(7) 0.9007(3) 0.0371(14) Uani 1 1 d . U . . .
N6 N 0.4867(4) 1.2868(7) 0.9649(3) 0.0389(14) Uani 1 1 d . U . . .
N7 N 0.3981(4) 1.5865(8) 0.8750(3) 0.0518(4) Uani 1 1 d . U . . .
N8 N 0.5395(4) 1.2474(7) 0.9113(3) 0.0389(14) Uani 1 1 d . U . . .
N9 N 0.4170(4) 1.6881(8) 0.8204(3) 0.0518(4) Uani 1 1 d . U . . .
N10 N 0.3061(4) 1.6024(8) 0.8601(3) 0.0519(4) Uani 1 1 d . U . . .
N11 N 0.3197(3) 1.7319(6) 0.8103(2) 0.0521(4) Uani 1 1 d . U . . .
C90 C 0.3176(4) 1.8098(6) 0.82092(19) 0.0579(13) Uani 1 1 d G U . . .
C55 C 0.2963(4) 1.8691(5) 0.8021(3) 0.079(3) Uani 1 1 d G U . . .
H55 H 0.2949 1.9212 0.8092 0.094 Uiso 1 1 calc R . . . .
C50 C 0.2769(5) 1.8505(6) 0.7726(2) 0.083(4) Uani 1 1 d G U . . .
H50 H 0.2626 1.8902 0.7600 0.100 Uiso 1 1 calc R . . . .
C87 C 0.2790(5) 1.7726(7) 0.7620(2) 0.092(4) Uani 1 1 d G U . . .
H87 H 0.2660 1.7602 0.7422 0.110 Uiso 1 1 calc R . . . .
C49 C 0.3003(4) 1.7133(5) 0.7808(2) 0.062(2) Uani 1 1 d G U . . .
H49 H 0.3017 1.6612 0.7737 0.075 Uiso 1 1 calc R . . . .
N12 N 0.3596(3) 1.7573(5) 0.8660(2) 0.0521(4) Uani 1 1 d . U . . .
C56 C 0.3785(4) 1.7669(6) 0.8963(2) 0.065(3) Uani 1 1 d G U . . .
H56 H 0.3949 1.7252 0.9066 0.078 Uiso 1 1 calc R . . . .
C89 C 0.3728(5) 1.8388(7) 0.9111(2) 0.100(4) Uani 1 1 d G U . . .
H89 H 0.3854 1.8452 0.9313 0.120 Uiso 1 1 calc R . . . .
C88 C 0.3484(5) 1.9011(6) 0.8956(3) 0.110(4) Uani 1 1 d G U . . .
H88 H 0.3446 1.9492 0.9055 0.132 Uiso 1 1 calc R . . . .
C57 C 0.3295(5) 1.8915(6) 0.8654(3) 0.101(4) Uani 1 1 d G U . . .
H57 H 0.3131 1.9332 0.8551 0.122 Uiso 1 1 calc R . . . .
C6 C 0.3352(4) 1.8196(7) 0.85063(19) 0.0582(16) Uani 1 1 d G U . . .
O1 O 0.3062(3) 0.4837(5) 0.6281(2) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.2207(3) 0.7184(6) 0.6629(2) 0.035(2) Uani 1 1 d . . . . .
O3 O 0.1926(3) 0.7068(6) 0.6043(2) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.3502(3) 0.6336(5) 0.64739(19) 0.028(2) Uani 1 1 d . . . . .
O5 O 0.3246(3) 0.6225(5) 0.5913(2) 0.0252(19) Uani 1 1 d . . . . .
O6 O 0.2333(3) 0.5623(6) 0.6042(2) 0.041(2) Uani 1 1 d . . . . .
O7 O 0.3894(3) 0.7775(5) 0.67768(19) 0.030(2) Uani 1 1 d . . . . .
O8 O 0.3546(3) 0.5952(6) 0.5375(2) 0.037(2) Uani 1 1 d . . . . .
O9 O 0.3650(3) 0.9058(5) 0.6098(2) 0.033(2) Uani 1 1 d . . . . .
O10 O 0.4778(3) 0.5219(5) 0.6655(2) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.2642(3) 0.5523(6) 0.5483(2) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.3302(3) 0.7590(6) 0.5473(2) 0.036(2) Uani 1 1 d . . . . .
O13 O 0.2454(3) 0.7180(5) 0.5577(2) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.1857(3) 0.8416(6) 0.5653(2) 0.042(2) Uani 1 1 d . . . . .
O15 O 0.4468(3) 0.6669(5) 0.6377(2) 0.035(2) Uani 1 1 d . . . . .
O16 O 0.4287(3) 0.4949(6) 0.5564(2) 0.043(3) Uani 1 1 d . . . . .
O17 O 0.3347(3) 0.5906(5) 0.7016(2) 0.034(2) Uani 1 1 d . . . . .
O18 O 0.3172(3) 0.8576(5) 0.65393(19) 0.030(2) Uani 1 1 d . . . . .
O19 O 0.4197(3) 0.6307(5) 0.6916(2) 0.033(2) Uani 1 1 d . . . . .
O20 O 0.3609(3) 0.7496(5) 0.61278(18) 0.0237(18) Uani 1 1 d . . . . .
O21 O 0.4089(3) 0.5366(5) 0.6152(2) 0.032(2) Uani 1 1 d . . . . .
O22 O 0.4214(3) 0.6527(6) 0.5799(2) 0.036(2) Uani 1 1 d . . . . .
O23 O 0.3446(4) 0.9233(6) 0.5453(2) 0.048(3) Uani 1 1 d . . . . .
O24 O 0.2598(3) 0.5746(6) 0.6619(2) 0.039(2) Uani 1 1 d . . . . .
O25 O 0.1638(3) 0.5876(6) 0.6408(2) 0.044(3) Uani 1 1 d . . . . .
O26 O 0.4375(3) 0.8228(5) 0.6345(2) 0.033(2) Uani 1 1 d . . . . .
O27 O 0.3064(3) 0.7381(5) 0.68823(19) 0.029(2) Uani 1 1 d . . . . .
O28 O 0.3795(3) 0.7172(6) 0.7355(2) 0.046(3) Uani 1 1 d . . . . .
O29 O 0.4024(3) 0.9431(5) 0.6689(2) 0.041(2) Uani 1 1 d . . . . .
O30 O 0.3828(3) 0.4964(5) 0.6688(2) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.2304(3) 0.8386(6) 0.6264(2) 0.035(2) Uani 1 1 d . . . . .
O32 O 0.2738(3) 0.6677(7) 0.4990(2) 0.048(3) Uani 1 1 d . . . . .
O33 O 0.4979(3) 0.7516(6) 0.5975(2) 0.047(3) Uani 1 1 d . . . . .
O34 O 0.3022(4) 0.4342(7) 0.6884(2) 0.057(3) Uani 1 1 d . . . . .
O35 O 0.3400(3) 0.4750(6) 0.5752(2) 0.042(2) Uani 1 1 d . . . . .
O36 O 0.2839(3) 0.8474(5) 0.5825(2) 0.035(2) Uani 1 1 d . . . . .
O37 O 0.4119(3) 0.8140(5) 0.5754(2) 0.032(2) Uani 1 1 d . . . . .
O38 O 0.2437(3) 0.8659(6) 0.6887(2) 0.046(3) Uani 1 1 d . . . . .
O39 O 0.2807(3) 0.7106(5) 0.62339(19) 0.027(2) Uani 1 1 d . . . . .
O40 O 0.2513(4) 0.4089(6) 0.5774(2) 0.053(3) Uani 1 1 d . . . . .
O6W O 0.3703(9) 1.0722(14) 0.5907(7) 0.095(9) Uani 0.54 1 d . . . . .
H6WA H 0.3740 1.0717 0.5720 0.143 Uiso 0.54 1 d R . . . .
H6WB H 0.3689 1.0245 0.5971 0.143 Uiso 0.54 1 d R . . . .
Ni1 Ni 0.29585(4) 0.65600(8) 0.54276(3) 0.0306(4) Uani 0.869(3) 1 d . . . A 2
Ni2 Ni 0.35997(7) 1.65568(14) 0.84024(5) 0.0518(4) Uani 1 1 d . U . . .
Ni3 Ni 0.48171(6) 1.20127(10) 0.92987(4) 0.0325(4) Uani 1 1 d . U . . .
Ni4 Ni 0.5000 1.16835(18) 0.7500 0.0650(9) Uani 1 2 d S TU P . .
P1 P 0.32899(10) 0.67864(17) 0.61842(7) 0.0146(6) Uani 1 1 d . . . . .
N13A N 0.5382(14) 1.1609(17) 0.7925(8) 0.0651(14) Uani 0.5 1 d . U . B 1
Ni11 Ni 0.27856(2) 0.50072(4) 0.58462(2) 0.0318(2) Uani 0.131(3) 1 d . . . A 3
W12 W 0.29585(4) 0.65600(8) 0.54276(3) 0.0306(4) Uani 0.131(3) 1 d . . . A 3


_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 O7 1.922(9) . ?
W1 O9 1.857(9) . ?
W1 O18 1.939(8) . ?
W1 O20 2.470(8) . ?
W1 O26 1.896(9) . ?
W1 O29 1.705(9) . ?
W2 O4 2.426(8) . ?
W2 O10 1.716(9) . ?
W2 O15 1.887(9) . ?
W2 O19 1.938(9) . ?
W2 O21 1.858(9) . ?
W2 O30 1.947(9) . ?
W3 O15 1.934(9) . ?
W3 O20 2.428(8) . ?
W3 O22 1.871(9) . ?
W3 O26 1.943(9) . ?
W3 O33 1.699(9) . ?
W3 O37 1.887(8) . ?
W4 O2 1.903(9) . ?
W4 O18 1.878(9) . ?
W4 O27 1.923(8) . ?
W4 O31 1.859(9) . ?
W4 O38 1.690(9) . ?
W4 O39 2.457(8) . ?
W5 O4 2.447(9) . ?
W5 O7 1.900(9) . ?
W5 O17 1.909(9) . ?
W5 O19 1.921(9) . ?
W5 O27 1.889(8) . ?
W5 O28 1.700(10) . ?
W6 O9 2.031(9) . ?
W6 O12 1.786(10) . ?
W6 O20 2.436(8) . ?
W6 O23 1.743(10) . ?
W6 O36 1.918(9) . ?
W6 O37 1.978(8) . ?
W7 O1 1.842(9) . ?
W7 O4 2.428(8) . ?
W7 O17 1.960(10) . ?
W7 O24 1.928(9) . ?
W7 O30 1.921(9) . ?
W7 O34 1.717(10) . ?
W8 O2 1.956(10) . ?
W8 O3 1.897(9) . ?
W8 O6 1.862(10) . ?
W8 O24 1.912(9) . ?
W8 O25 1.704(9) . ?
W8 O39 2.431(8) . ?
W9 O5 2.447(8) . ?
W9 O8 1.824(9) . ?
W9 O16 1.713(9) . ?
W9 O21 1.984(9) . ?
W9 O22 1.963(9) . ?
W9 O35 1.912(10) . ?
W10 O3 1.957(9) . ?
W10 O13 1.781(9) . ?
W10 O14 1.719(9) . ?
W10 O31 2.019(9) . ?
W10 O36 1.901(9) . ?
W10 O39 2.453(8) . ?
W11 O1 2.011(9) . ?
W11 O5 2.433(8) . ?
W11 O6 1.957(10) . ?
W11 O11 1.829(10) . ?
W11 O35 1.930(10) . ?
W11 O40 1.738(10) . ?
C1 C11 1.44(2) . ?
C1 C12 1.424(18) . ?
C1 N1 1.382(17) . ?
C2 C4 1.40(2) . ?
C2 C5 1.47(2) . ?
C2 N9 1.33(2) . ?
C3 H3 0.9300 . ?
C3 C52 1.43(3) . ?
C3 C53 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C7 1.37(2) . ?
C5 C10 1.40(2) . ?
C5 N4 1.349(18) . ?
C7 H7 0.9300 . ?
C7 C39 1.34(2) . ?
C8 H8 0.9300 . ?
C8 C13 1.345(18) . ?
C8 N1 1.342(18) . ?
C9 H9 0.9300 . ?
C9 C12 1.36(2) . ?
C9 C13 1.35(2) . ?
C10 H10 0.9300 . ?
C10 C18 1.38(2) . ?
C11 C44 1.44(2) . ?
C11 N6 1.353(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C23 1.51(2) . ?
C14 C27 1.38(2) . ?
C14 N3 1.348(18) . ?
C15 C16 1.492(19) . ?
C15 C48 1.35(2) . ?
C15 N8 1.347(18) . ?
C16 C46 1.39(2) . ?
C16 N2 1.339(17) . ?
C17 H17 0.9300 . ?
C17 C29 1.41(2) . ?
C17 N6 1.378(19) . ?
C18 H18 0.9300 . ?
C18 C22 1.33(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(2) . ?
C19 C32 1.34(2) . ?
C20 H20 0.9300 . ?
C20 N3 1.381(19) . ?
C21 C24 1.49(2) . ?
C21 C47 1.31(2) . ?
C21 N10 1.329(19) . ?
C22 H22 0.9300 . ?
C22 C25 1.36(2) . ?
C23 C52 1.36(2) . ?
C23 N5 1.356(17) . ?
C24 C30 1.38(2) . ?
C24 N7 1.352(18) . ?
C25 H25 0.9300 . ?
C25 N4 1.34(2) . ?
C26 H26 0.9300 . ?
C26 C42 1.36(2) . ?
C26 N8 1.370(18) . ?
C27 H27 0.9300 . ?
C27 C32 1.33(2) . ?
C28 H28 0.9300 . ?
C28 C35 1.34(2) . ?
C28 N2 1.327(16) . ?
C29 H29 0.9300 . ?
C29 C40 1.29(2) . ?
C30 H30 0.9300 . ?
C30 C34 1.36(2) . ?
C31 H31 0.9300 . ?
C31 C45 1.37(2) . ?
C31 N7 1.319(18) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C54 1.42(2) . ?
C33 N10 1.358(19) . ?
C34 H34 0.9300 . ?
C34 C45 1.32(2) . ?
C35 H35 0.9300 . ?
C35 C43 1.38(2) . ?
C36 H36 0.9300 . ?
C36 C39 1.36(2) . ?
C36 N9 1.34(2) . ?
C37 H37 0.9300 . ?
C37 C42 1.41(2) . ?
C37 C48 1.37(2) . ?
C38 H38 0.9300 . ?
C38 C47 1.41(2) . ?
C38 C54 1.32(2) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C44 1.34(3) . ?
C41 H41 0.9300 . ?
C41 C53 1.38(2) . ?
C41 N5 1.340(19) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C46 1.37(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
N14 C71 1.3900 . ?
N14 C67 1.3900 . ?
N14 Ni4 2.326(15) . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 C58 1.39(2) . ?
N14A C76 1.3900 . ?
N14A C72 1.3900 . ?
N14A Ni4 1.854(19) . ?
C76 H76 0.9300 . ?
C76 C75 1.3900 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C72 1.3900 . ?
C72 C78 1.42(4) . ?
N13B C86 1.3900 . ?
N13B C84 1.3900 . ?
N13B Ni4 2.098(15) . ?
C86 H86 0.9300 . ?
C86 C85 1.3900 . ?
C85 H85 0.9300 . ?
C85 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C84 1.3900 . ?
C84 C65 1.369(19) . ?
C78 C77 1.38(5) . ?
C78 N13A 1.32(5) . ?
C77 H77 0.9300 . ?
C77 C79 1.50(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.27(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.30(4) . ?
C81 H81 0.9300 . ?
C81 N13A 1.33(5) . ?
N15 C65 1.3900 . ?
N15 CXF 1.3900 . ?
N15 Ni4 2.096(13) . ?
C65 C1AA 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA CXE 1.3900 . ?
CXE HXE 0.9300 . ?
CXE CXF 1.3900 . ?
CXF HXF 0.9300 . ?
N16 C58 1.3900 . ?
N16 C62 1.3900 . ?
N16 Ni4 2.103(15) . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
N1 Ni3 2.074(11) . ?
N2 Ni3 2.100(12) . ?
N3 Ni3 2.117(12) . ?
N4 Ni2 2.076(14) . ?
N5 Ni3 2.091(12) . ?
N6 Ni3 2.103(12) . ?
N7 Ni2 2.120(13) . ?
N8 Ni3 2.106(11) . ?
N9 Ni2 2.041(13) . ?
N10 Ni2 2.090(13) . ?
N11 C90 1.3900 . ?
N11 C49 1.3900 . ?
N11 Ni2 2.088(8) . ?
C90 C55 1.3900 . ?
C90 C6 1.360(11) . ?
C55 H55 0.9300 . ?
C55 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C87 1.3900 . ?
C87 H87 0.9300 . ?
C87 C49 1.3900 . ?
C49 H49 0.9300 . ?
N12 C56 1.3900 . ?
N12 C6 1.3900 . ?
N12 Ni2 2.050(8) . ?
C56 H56 0.9300 . ?
C56 C89 1.3900 . ?
C89 H89 0.9300 . ?
C89 C88 1.3900 . ?
C88 H88 0.9300 . ?
C88 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C6 1.3900 . ?
O1 Ni11 2.011(9) . ?
O4 P1 1.548(8) . ?
O5 Ni1 2.277(9) . ?
O5 P1 1.518(9) . ?
O5 W12 2.277(9) . ?
O6 Ni11 1.957(10) . ?
O8 Ni1 2.023(9) . ?
O8 W12 2.023(9) . ?
O11 Ni1 1.992(10) . ?
O11 Ni11 1.829(10) . ?
O11 W12 1.992(10) . ?
O12 Ni1 1.987(9) . ?
O12 W12 1.987(9) . ?
O13 Ni1 1.975(9) . ?
O13 W12 1.975(9) . ?
O20 P1 1.545(8) . ?
O32 Ni1 1.974(10) . ?
O32 W12 1.974(10) . ?
O35 Ni11 1.930(10) . ?
O39 P1 1.540(8) . ?
O40 Ni11 1.738(10) . ?
O6W H6WA 0.8495 . ?
O6W H6WB 0.8505 . ?
Ni4 N13A 2.06(3) 2_656 ?
Ni4 N13A 2.06(3) . ?

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
O7 W1 O18 84.3(4) . . ?
O7 W1 O20 82.6(3) . . ?
O9 W1 O7 155.3(4) . . ?
O9 W1 O18 89.1(4) . . ?
O9 W1 O20 73.0(3) . . ?
O9 W1 O26 89.2(4) . . ?
O18 W1 O20 83.6(3) . . ?
O26 W1 O7 86.8(4) . . ?
O26 W1 O18 155.0(4) . . ?
O26 W1 O20 72.0(3) . . ?
O29 W1 O7 102.4(4) . . ?
O29 W1 O9 102.3(4) . . ?
O29 W1 O18 103.0(4) . . ?
O29 W1 O20 171.9(4) . . ?
O29 W1 O26 101.7(4) . . ?
O10 W2 O4 170.4(4) . . ?
O10 W2 O15 102.7(4) . . ?
O10 W2 O19 101.1(4) . . ?
O10 W2 O21 103.3(4) . . ?
O10 W2 O30 99.9(4) . . ?
O15 W2 O4 85.0(3) . . ?
O15 W2 O19 88.9(4) . . ?
O15 W2 O30 157.4(4) . . ?
O19 W2 O4 72.9(3) . . ?
O19 W2 O30 85.3(4) . . ?
O21 W2 O4 82.7(3) . . ?
O21 W2 O15 87.2(4) . . ?
O21 W2 O19 155.5(4) . . ?
O21 W2 O30 89.1(4) . . ?
O30 W2 O4 72.5(3) . . ?
O15 W3 O20 83.9(3) . . ?
O15 W3 O26 85.2(4) . . ?
O22 W3 O15 85.6(4) . . ?
O22 W3 O20 84.3(3) . . ?
O22 W3 O26 155.7(4) . . ?
O22 W3 O37 92.7(4) . . ?
O26 W3 O20 72.3(3) . . ?
O33 W3 O15 102.6(4) . . ?
O33 W3 O20 170.5(4) . . ?
O33 W3 O22 103.0(4) . . ?
O33 W3 O26 101.0(4) . . ?
O33 W3 O37 100.6(4) . . ?
O37 W3 O15 156.5(4) . . ?
O37 W3 O20 72.7(3) . . ?
O37 W3 O26 86.9(4) . . ?
O2 W4 O27 86.1(4) . . ?
O2 W4 O39 72.8(3) . . ?
O18 W4 O2 156.1(4) . . ?
O18 W4 O27 84.5(4) . . ?
O18 W4 O39 84.2(3) . . ?
O27 W4 O39 82.4(3) . . ?
O31 W4 O2 88.2(4) . . ?
O31 W4 O18 91.1(4) . . ?
O31 W4 O27 155.0(4) . . ?
O31 W4 O39 72.7(3) . . ?
O38 W4 O2 100.6(5) . . ?
O38 W4 O18 102.8(4) . . ?
O38 W4 O27 101.9(4) . . ?
O38 W4 O31 103.0(4) . . ?
O38 W4 O39 172.0(4) . . ?
O7 W5 O4 83.2(3) . . ?
O7 W5 O17 155.2(4) . . ?
O7 W5 O19 87.9(4) . . ?
O17 W5 O4 72.2(3) . . ?
O17 W5 O19 87.4(4) . . ?
O19 W5 O4 72.6(3) . . ?
O27 W5 O4 83.7(3) . . ?
O27 W5 O7 86.3(4) . . ?
O27 W5 O17 88.2(4) . . ?
O27 W5 O19 156.2(4) . . ?
O28 W5 O4 171.7(4) . . ?
O28 W5 O7 102.3(4) . . ?
O28 W5 O17 102.5(4) . . ?
O28 W5 O19 101.1(4) . . ?
O28 W5 O27 102.7(4) . . ?
O9 W6 O20 71.2(3) . . ?
O12 W6 O9 157.5(4) . . ?
O12 W6 O20 86.4(4) . . ?
O12 W6 O36 90.9(4) . . ?
O12 W6 O37 91.1(4) . . ?
O23 W6 O9 98.3(4) . . ?
O23 W6 O12 104.1(4) . . ?
O23 W6 O20 167.1(4) . . ?
O23 W6 O36 102.6(4) . . ?
O23 W6 O37 100.9(4) . . ?
O36 W6 O9 85.6(4) . . ?
O36 W6 O20 84.3(3) . . ?
O36 W6 O37 155.1(4) . . ?
O37 W6 O9 83.1(4) . . ?
O37 W6 O20 71.1(3) . . ?
O1 W7 O4 84.1(3) . . ?
O1 W7 O17 155.5(4) . . ?
O1 W7 O24 88.2(4) . . ?
O1 W7 O30 90.9(4) . . ?
O17 W7 O4 71.9(3) . . ?
O24 W7 O4 84.4(3) . . ?
O24 W7 O17 84.9(4) . . ?
O30 W7 O4 72.8(3) . . ?
O30 W7 O17 86.5(4) . . ?
O30 W7 O24 157.2(4) . . ?
O34 W7 O1 104.5(5) . . ?
O34 W7 O4 169.3(4) . . ?
O34 W7 O17 99.8(5) . . ?
O34 W7 O24 101.9(5) . . ?
O34 W7 O30 100.4(5) . . ?
O2 W8 O39 72.5(3) . . ?
O3 W8 O2 85.9(4) . . ?
O3 W8 O24 157.0(4) . . ?
O3 W8 O39 72.1(3) . . ?
O6 W8 O2 156.3(4) . . ?
O6 W8 O3 91.4(4) . . ?
O6 W8 O24 86.5(4) . . ?
O6 W8 O39 84.2(3) . . ?
O24 W8 O2 86.9(4) . . ?
O24 W8 O39 84.9(3) . . ?
O25 W8 O2 101.4(4) . . ?
O25 W8 O3 100.2(4) . . ?
O25 W8 O6 102.2(4) . . ?
O25 W8 O24 102.7(4) . . ?
O25 W8 O39 170.2(4) . . ?
O8 W9 O5 76.3(4) . . ?
O8 W9 O21 156.9(4) . . ?
O8 W9 O22 90.6(4) . . ?
O8 W9 O35 91.8(4) . . ?
O16 W9 O5 174.8(4) . . ?
O16 W9 O8 103.0(5) . . ?
O16 W9 O21 99.8(4) . . ?
O16 W9 O22 101.7(4) . . ?
O16 W9 O35 102.1(4) . . ?
O21 W9 O5 81.5(3) . . ?
O22 W9 O5 83.4(3) . . ?
O22 W9 O21 80.5(4) . . ?
O35 W9 O5 72.9(3) . . ?
O35 W9 O21 87.7(4) . . ?
O35 W9 O22 154.8(4) . . ?
O3 W10 O31 81.6(4) . . ?
O3 W10 O39 70.7(3) . . ?
O13 W10 O3 93.8(4) . . ?
O13 W10 O31 157.7(4) . . ?
O13 W10 O36 90.4(4) . . ?
O13 W10 O39 87.4(3) . . ?
O14 W10 O3 100.6(4) . . ?
O14 W10 O13 103.3(4) . . ?
O14 W10 O31 99.0(4) . . ?
O14 W10 O36 103.7(4) . . ?
O14 W10 O39 166.9(4) . . ?
O31 W10 O39 70.4(3) . . ?
O36 W10 O3 153.6(4) . . ?
O36 W10 O31 84.7(4) . . ?
O36 W10 O39 83.5(3) . . ?
O1 W11 O5 81.8(3) . . ?
O6 W11 O1 81.7(4) . . ?
O6 W11 O5 83.9(3) . . ?
O11 W11 O1 158.4(4) . . ?
O11 W11 O5 76.8(4) . . ?
O11 W11 O6 93.0(4) . . ?
O11 W11 O35 91.5(4) . . ?
O35 W11 O1 84.9(4) . . ?
O35 W11 O5 72.9(3) . . ?
O35 W11 O6 154.6(4) . . ?
O40 W11 O1 99.6(4) . . ?
O40 W11 O5 172.6(4) . . ?
O40 W11 O6 103.5(5) . . ?
O40 W11 O11 102.0(5) . . ?
O40 W11 O35 99.9(5) . . ?
C12 C1 C11 124.7(14) . . ?
N1 C1 C11 117.2(12) . . ?
N1 C1 C12 118.1(14) . . ?
C4 C2 C5 121.9(16) . . ?
N9 C2 C4 121.8(17) . . ?
N9 C2 C5 116.3(14) . . ?
C52 C3 H3 120.7 . . ?
C53 C3 H3 120.7 . . ?
C53 C3 C52 118.6(18) . . ?
C2 C4 H4 120.8 . . ?
C7 C4 C2 118.5(16) . . ?
C7 C4 H4 120.8 . . ?
C10 C5 C2 123.8(15) . . ?
N4 C5 C2 114.8(15) . . ?
N4 C5 C10 121.3(16) . . ?
C4 C7 H7 119.8 . . ?
C39 C7 C4 120.4(16) . . ?
C39 C7 H7 119.8 . . ?
C13 C8 H8 118.0 . . ?
N1 C8 H8 118.0 . . ?
N1 C8 C13 124.0(15) . . ?
C12 C9 H9 120.9 . . ?
C13 C9 H9 120.9 . . ?
C13 C9 C12 118.2(14) . . ?
C5 C10 H10 120.1 . . ?
C18 C10 C5 119.8(15) . . ?
C18 C10 H10 120.1 . . ?
C44 C11 C1 125.8(15) . . ?
N6 C11 C1 115.8(14) . . ?
N6 C11 C44 118.3(15) . . ?
C1 C12 H12 119.3 . . ?
C9 C12 C1 121.4(15) . . ?
C9 C12 H12 119.3 . . ?
C8 C13 H13 119.8 . . ?
C9 C13 C8 120.5(16) . . ?
C9 C13 H13 119.8 . . ?
C27 C14 C23 126.5(15) . . ?
N3 C14 C23 113.7(13) . . ?
N3 C14 C27 119.8(15) . . ?
C48 C15 C16 123.5(14) . . ?
N8 C15 C16 116.1(12) . . ?
N8 C15 C48 120.4(14) . . ?
C46 C16 C15 123.8(13) . . ?
N2 C16 C15 115.0(13) . . ?
N2 C16 C46 121.1(13) . . ?
C29 C17 H17 119.4 . . ?
N6 C17 H17 119.4 . . ?
N6 C17 C29 121.3(15) . . ?
C10 C18 H18 121.3 . . ?
C22 C18 C10 117.4(18) . . ?
C22 C18 H18 121.3 . . ?
C20 C19 H19 121.9 . . ?
C32 C19 H19 121.9 . . ?
C32 C19 C20 116.3(19) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 N3 123.1(16) . . ?
N3 C20 H20 118.5 . . ?
C47 C21 C24 123.3(15) . . ?
C47 C21 N10 120.6(15) . . ?
N10 C21 C24 116.0(14) . . ?
C18 C22 H22 119.4 . . ?
C18 C22 C25 121.1(19) . . ?
C25 C22 H22 119.4 . . ?
C52 C23 C14 120.7(14) . . ?
N5 C23 C14 117.0(13) . . ?
N5 C23 C52 122.2(15) . . ?
C30 C24 C21 124.6(14) . . ?
N7 C24 C21 116.5(14) . . ?
N7 C24 C30 118.8(14) . . ?
C22 C25 H25 118.2 . . ?
N4 C25 C22 123.7(16) . . ?
N4 C25 H25 118.2 . . ?
C42 C26 H26 120.1 . . ?
C42 C26 N8 119.8(15) . . ?
N8 C26 H26 120.1 . . ?
C14 C27 H27 119.9 . . ?
C32 C27 C14 120.2(17) . . ?
C32 C27 H27 119.9 . . ?
C35 C28 H28 117.4 . . ?
N2 C28 H28 117.4 . . ?
N2 C28 C35 125.1(14) . . ?
C17 C29 H29 120.5 . . ?
C40 C29 C17 119.0(19) . . ?
C40 C29 H29 120.5 . . ?
C24 C30 H30 120.1 . . ?
C34 C30 C24 119.8(15) . . ?
C34 C30 H30 120.1 . . ?
C45 C31 H31 118.6 . . ?
N7 C31 H31 118.6 . . ?
N7 C31 C45 122.9(16) . . ?
C19 C32 H32 118.5 . . ?
C27 C32 C19 123.0(18) . . ?
C27 C32 H32 118.5 . . ?
C54 C33 H33 121.9 . . ?
N10 C33 H33 121.9 . . ?
N10 C33 C54 116.2(16) . . ?
C30 C34 H34 119.6 . . ?
C45 C34 C30 120.8(16) . . ?
C45 C34 H34 119.6 . . ?
C28 C35 H35 121.2 . . ?
C28 C35 C43 117.6(14) . . ?
C43 C35 H35 121.2 . . ?
C39 C36 H36 117.2 . . ?
N9 C36 H36 117.2 . . ?
N9 C36 C39 125.5(18) . . ?
C42 C37 H37 120.8 . . ?
C48 C37 H37 120.8 . . ?
C48 C37 C42 118.5(16) . . ?
C47 C38 H38 121.6 . . ?
C54 C38 H38 121.6 . . ?
C54 C38 C47 116.7(17) . . ?
C7 C39 C36 117.7(19) . . ?
C7 C39 H39 121.2 . . ?
C36 C39 H39 121.2 . . ?
C29 C40 H40 118.8 . . ?
C29 C40 C44 122(2) . . ?
C44 C40 H40 118.8 . . ?
C53 C41 H41 117.5 . . ?
N5 C41 H41 117.5 . . ?
N5 C41 C53 125.1(16) . . ?
C26 C42 C37 119.6(16) . . ?
C26 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C35 C43 H43 120.2 . . ?
C46 C43 C35 119.5(16) . . ?
C46 C43 H43 120.2 . . ?
C11 C44 H44 120.0 . . ?
C40 C44 C11 120.1(18) . . ?
C40 C44 H44 120.0 . . ?
C31 C45 H45 121.0 . . ?
C34 C45 C31 118.1(16) . . ?
C34 C45 H45 121.0 . . ?
C16 C46 H46 120.5 . . ?
C43 C46 C16 118.9(15) . . ?
C43 C46 H46 120.5 . . ?
C21 C47 C38 122.0(16) . . ?
C21 C47 H47 119.0 . . ?
C38 C47 H47 119.0 . . ?
C15 C48 C37 121.0(17) . . ?
C15 C48 H48 119.5 . . ?
C37 C48 H48 119.5 . . ?
C3 C52 H52 120.5 . . ?
C23 C52 C3 119.0(17) . . ?
C23 C52 H52 120.5 . . ?
C3 C53 C41 118.4(18) . . ?
C3 C53 H53 120.8 . . ?
C41 C53 H53 120.8 . . ?
C33 C54 H54 118.9 . . ?
C38 C54 C33 122.3(17) . . ?
C38 C54 H54 118.9 . . ?
C71 N14 C67 120.0 . . ?
C71 N14 Ni4 123.9(11) . . ?
C67 N14 Ni4 115.9(11) . . ?
N14 C71 H71 120.0 . . ?
C70 C71 N14 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 N14 120.0 . . ?
C58 C67 N14 113.3(17) . . ?
C58 C67 C68 126.7(17) . . ?
C76 N14A C72 120.0 . . ?
C76 N14A Ni4 125.4(13) . . ?
C72 N14A Ni4 113.5(13) . . ?
N14A C76 H76 120.0 . . ?
C75 C76 N14A 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
N14A C72 C78 116(2) . . ?
C73 C72 N14A 120.0 . . ?
C73 C72 C78 124(2) . . ?
C86 N13B C84 120.0 . . ?
C86 N13B Ni4 127.7(10) . . ?
C84 N13B Ni4 110.6(10) . . ?
N13B C86 H86 120.0 . . ?
N13B C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C83 C85 C86 120.0 . . ?
C83 C85 H85 120.0 . . ?
C85 C83 H83 120.0 . . ?
C85 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C82 C83 120.0 . . ?
C84 C82 H82 120.0 . . ?
C82 C84 N13B 120.0 . . ?
C65 C84 N13B 118.6(15) . . ?
C65 C84 C82 121.2(15) . . ?
C77 C78 C72 120(4) . . ?
N13A C78 C72 118(3) . . ?
N13A C78 C77 122(4) . . ?
C78 C77 H77 123.0 . . ?
C78 C77 C79 114(4) . . ?
C79 C77 H77 123.0 . . ?
C77 C79 H79 120.1 . . ?
C80 C79 C77 120(4) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 120.6 . . ?
C79 C80 C81 119(4) . . ?
C81 C80 H80 120.6 . . ?
C80 C81 H81 117.0 . . ?
C80 C81 N13A 126(5) . . ?
N13A C81 H81 117.0 . . ?
C65 N15 CXF 120.0 . . ?
C65 N15 Ni4 112.8(11) . . ?
CXF N15 Ni4 125.3(11) . . ?
C84 C65 N15 114.8(16) . . ?
C84 C65 C1AA 125.2(16) . . ?
C1AA C65 N15 120.0 . . ?
C65 C1AA H1AA 120.0 . . ?
C0AA C1AA C65 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C1AA C0AA CXE 120.0 . . ?
CXE C0AA H0AA 120.0 . . ?
C0AA CXE HXE 120.0 . . ?
CXF CXE C0AA 120.0 . . ?
CXF CXE HXE 120.0 . . ?
N15 CXF HXF 120.0 . . ?
CXE CXF N15 120.0 . . ?
CXE CXF HXF 120.0 . . ?
C58 N16 C62 120.0 . . ?
C58 N16 Ni4 121.7(11) . . ?
C62 N16 Ni4 117.2(11) . . ?
C67 C58 N16 116.4(16) . . ?
C67 C58 C59 123.5(16) . . ?
C59 C58 N16 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
N16 C62 H62 120.0 . . ?
C61 C62 N16 120.0 . . ?
C61 C62 H62 120.0 . . ?
C1 N1 Ni3 113.4(9) . . ?
C8 N1 C1 117.6(12) . . ?
C8 N1 Ni3 129.0(10) . . ?
C16 N2 Ni3 115.7(9) . . ?
C28 N2 C16 117.6(13) . . ?
C28 N2 Ni3 126.7(10) . . ?
C14 N3 C20 117.5(13) . . ?
C14 N3 Ni3 115.8(10) . . ?
C20 N3 Ni3 126.8(10) . . ?
C5 N4 Ni2 113.6(12) . . ?
C25 N4 C5 116.4(15) . . ?
C25 N4 Ni2 129.2(11) . . ?
C23 N5 Ni3 114.3(10) . . ?
C41 N5 C23 116.2(13) . . ?
C41 N5 Ni3 129.4(10) . . ?
C11 N6 C17 118.5(13) . . ?
C11 N6 Ni3 114.2(10) . . ?
C17 N6 Ni3 127.2(10) . . ?
C24 N7 Ni2 113.2(10) . . ?
C31 N7 C24 119.5(14) . . ?
C31 N7 Ni2 127.3(11) . . ?
C15 N8 C26 120.7(12) . . ?
C15 N8 Ni3 114.5(9) . . ?
C26 N8 Ni3 124.5(10) . . ?
C2 N9 C36 116.1(14) . . ?
C2 N9 Ni2 115.0(12) . . ?
C36 N9 Ni2 128.9(12) . . ?
C21 N10 C33 121.9(14) . . ?
C21 N10 Ni2 115.3(10) . . ?
C33 N10 Ni2 122.8(11) . . ?
C90 N11 C49 120.0 . . ?
C90 N11 Ni2 113.6(6) . . ?
C49 N11 Ni2 126.0(6) . . ?
N11 C90 C55 120.0 . . ?
C6 C90 N11 114.6(9) . . ?
C6 C90 C55 125.3(9) . . ?
C90 C55 H55 120.0 . . ?
C50 C55 C90 120.0 . . ?
C50 C55 H55 120.0 . . ?
C55 C50 H50 120.0 . . ?
C55 C50 C87 120.0 . . ?
C87 C50 H50 120.0 . . ?
C50 C87 H87 120.0 . . ?
C49 C87 C50 120.0 . . ?
C49 C87 H87 120.0 . . ?
N11 C49 H49 120.0 . . ?
C87 C49 N11 120.0 . . ?
C87 C49 H49 120.0 . . ?
C56 N12 C6 120.0 . . ?
C56 N12 Ni2 127.2(6) . . ?
C6 N12 Ni2 112.7(6) . . ?
N12 C56 H56 120.0 . . ?
C89 C56 N12 120.0 . . ?
C89 C56 H56 120.0 . . ?
C56 C89 H89 120.0 . . ?
C56 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C57 120.0 . . ?
C57 C88 H88 120.0 . . ?
C88 C57 H57 120.0 . . ?
C6 C57 C88 120.0 . . ?
C6 C57 H57 120.0 . . ?
C90 C6 N12 119.3(9) . . ?
C90 C6 C57 120.7(9) . . ?
C57 C6 N12 120.0 . . ?
W7 O1 W11 152.0(5) . . ?
W7 O1 Ni11 152.0(5) . . ?
W4 O2 W8 125.3(4) . . ?
W8 O3 W10 127.2(4) . . ?
W2 O4 W5 89.3(3) . . ?
W2 O4 W7 89.9(3) . . ?
W7 O4 W5 89.9(3) . . ?
P1 O4 W2 125.3(5) . . ?
P1 O4 W5 125.8(5) . . ?
P1 O4 W7 125.3(5) . . ?
W11 O5 W9 88.5(3) . . ?
Ni1 O5 W9 88.6(3) . . ?
Ni1 O5 W11 87.9(3) . . ?
P1 O5 W9 126.8(4) . . ?
P1 O5 W11 127.1(4) . . ?
P1 O5 Ni1 125.4(5) . . ?
P1 O5 W12 125.4(5) . . ?
W12 O5 W9 88.6(3) . . ?
W8 O6 W11 154.2(5) . . ?
W8 O6 Ni11 154.2(5) . . ?
W5 O7 W1 151.8(5) . . ?
W9 O8 Ni1 118.1(5) . . ?
W9 O8 W12 118.1(5) . . ?
W1 O9 W6 126.0(5) . . ?
W11 O11 Ni1 117.6(5) . . ?
Ni11 O11 W12 117.6(5) . . ?
W6 O12 Ni1 146.3(5) . . ?
W6 O12 W12 146.3(5) . . ?
W10 O13 Ni1 146.9(5) . . ?
W10 O13 W12 146.9(5) . . ?
W2 O15 W3 148.5(5) . . ?
W5 O17 W7 125.8(4) . . ?
W4 O18 W1 153.3(5) . . ?
W5 O19 W2 125.1(4) . . ?
W3 O20 W1 88.8(3) . . ?
W3 O20 W6 90.2(3) . . ?
W6 O20 W1 89.8(3) . . ?
P1 O20 W1 126.0(4) . . ?
P1 O20 W3 126.1(4) . . ?
P1 O20 W6 124.5(4) . . ?
W2 O21 W9 154.2(5) . . ?
W3 O22 W9 154.5(5) . . ?
W8 O24 W7 147.4(5) . . ?
W1 O26 W3 126.5(5) . . ?
W5 O27 W4 152.1(5) . . ?
W7 O30 W2 124.8(5) . . ?
W4 O31 W10 126.9(5) . . ?
W9 O35 W11 124.8(5) . . ?
W9 O35 Ni11 124.8(5) . . ?
W10 O36 W6 144.1(5) . . ?
W3 O37 W6 126.0(4) . . ?
W8 O39 W4 89.1(3) . . ?
W8 O39 W10 89.9(3) . . ?
W10 O39 W4 90.0(3) . . ?
P1 O39 W4 126.7(5) . . ?
P1 O39 W8 125.6(5) . . ?
P1 O39 W10 124.2(5) . . ?
H6WA O6W H6WB 109.5 . . ?
O8 Ni1 O5 76.9(3) . . ?
O11 Ni1 O5 77.7(3) . . ?
O11 Ni1 O8 89.1(4) . . ?
O12 Ni1 O5 90.0(3) . . ?
O12 Ni1 O8 91.7(4) . . ?
O12 Ni1 O11 167.2(4) . . ?
O13 Ni1 O5 90.5(3) . . ?
O13 Ni1 O8 166.7(4) . . ?
O13 Ni1 O11 92.5(4) . . ?
O13 Ni1 O12 83.9(4) . . ?
O32 Ni1 O5 170.9(4) . . ?
O32 Ni1 O8 96.2(4) . . ?
O32 Ni1 O11 96.4(4) . . ?
O32 Ni1 O12 96.3(4) . . ?
O32 Ni1 O13 96.7(4) . . ?
N4 Ni2 N7 92.5(5) . . ?
N4 Ni2 N10 93.2(5) . . ?
N4 Ni2 N11 94.0(5) . . ?
N9 Ni2 N4 79.3(6) . . ?
N9 Ni2 N7 94.8(5) . . ?
N9 Ni2 N10 170.1(5) . . ?
N9 Ni2 N11 88.9(5) . . ?
N9 Ni2 N12 94.7(5) . . ?
N10 Ni2 N7 78.9(5) . . ?
N11 Ni2 N7 173.1(5) . . ?
N11 Ni2 N10 98.2(5) . . ?
N12 Ni2 N4 170.8(5) . . ?
N12 Ni2 N7 95.0(5) . . ?
N12 Ni2 N10 93.5(5) . . ?
N12 Ni2 N11 78.8(4) . . ?
N1 Ni3 N2 95.9(4) . . ?
N1 Ni3 N3 91.6(4) . . ?
N1 Ni3 N5 94.6(5) . . ?
N1 Ni3 N6 79.3(5) . . ?
N1 Ni3 N8 170.3(5) . . ?
N2 Ni3 N3 169.7(4) . . ?
N2 Ni3 N6 94.3(5) . . ?
N2 Ni3 N8 78.3(5) . . ?
N5 Ni3 N2 93.5(5) . . ?
N5 Ni3 N3 78.8(5) . . ?
N5 Ni3 N6 170.5(5) . . ?
N5 Ni3 N8 93.5(4) . . ?
N6 Ni3 N3 94.0(5) . . ?
N6 Ni3 N8 93.2(5) . . ?
N8 Ni3 N3 95.2(4) . . ?
N14A Ni4 N14 174.3(9) . . ?
N14A Ni4 N13B 101.2(9) . . ?
N14A Ni4 N15 96.7(9) . . ?
N14A Ni4 N16 106.7(8) . . ?
N14A Ni4 N13A 84.3(14) . . ?
N14A Ni4 N13A 95.8(14) . 2_656 ?
N13B Ni4 N14 83.8(8) . . ?
N13B Ni4 N16 89.6(8) . . ?
N15 Ni4 N14 86.8(8) . . ?
N15 Ni4 N13B 79.0(8) . . ?
N15 Ni4 N16 155.5(8) . . ?
N16 Ni4 N14 70.3(7) . . ?
N13A Ni4 N14 88.7(13) 2_656 . ?
N13A Ni4 N14 90.7(13) . . ?
N13A Ni4 N13B 174.1(16) . . ?
N13A Ni4 N13B 10.5(12) 2_656 . ?
N13A Ni4 N15 98.4(10) . . ?
N13A Ni4 N15 88.5(10) 2_656 . ?
N13A Ni4 N16 82.5(11) 2_656 . ?
N13A Ni4 N16 90.8(10) . . ?
N13A Ni4 N13A 173.0(17) . 2_656 ?
O5 P1 O4 109.9(5) . . ?
O5 P1 O20 109.8(5) . . ?
O5 P1 O39 110.1(5) . . ?
O20 P1 O4 109.1(5) . . ?
O39 P1 O4 108.7(5) . . ?
O39 P1 O20 109.2(5) . . ?
C78 N13A C81 118(3) . . ?
C78 N13A Ni4 109(3) . . ?
C81 N13A Ni4 134(3) . . ?
O6 Ni11 O1 81.7(4) . . ?
O11 Ni11 O1 158.4(4) . . ?
O11 Ni11 O6 93.0(4) . . ?
O11 Ni11 O35 91.5(4) . . ?
O35 Ni11 O1 84.9(4) . . ?
O35 Ni11 O6 154.6(4) . . ?
O40 Ni11 O1 99.6(4) . . ?
O40 Ni11 O6 103.5(5) . . ?
O40 Ni11 O11 102.0(5) . . ?
O40 Ni11 O35 99.9(5) . . ?
O8 W12 O5 76.9(3) . . ?
O11 W12 O5 77.7(3) . . ?
O11 W12 O8 89.1(4) . . ?
O12 W12 O5 90.0(3) . . ?
O12 W12 O8 91.7(4) . . ?
O12 W12 O11 167.2(4) . . ?
O13 W12 O5 90.5(3) . . ?
O13 W12 O8 166.7(4) . . ?
O13 W12 O11 92.5(4) . . ?
O13 W12 O12 83.9(4) . . ?
O32 W12 O5 170.9(4) . . ?
O32 W12 O8 96.2(4) . . ?
O32 W12 O11 96.4(4) . . ?
O32 W12 O12 96.3(4) . . ?
O32 W12 O13 96.7(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 659.8 382.2 ?
2 -0.250 0.250 0.000 659.8 382.2 ?
3 0.250 0.750 0.000 659.8 382.2 ?
4 -0.250 0.750 0.500 659.8 382.2 ?
5 0.106 0.422 0.688 7.3 0.0 ?
6 0.106 0.578 0.188 7.3 0.0 ?
7 0.211 0.485 0.270 70.7 35.5 ?
8 0.211 0.515 0.770 70.7 33.1 ?
9 0.289 0.015 0.730 70.7 24.9 ?
10 0.289 0.985 0.230 70.7 27.2 ?
11 0.394 0.078 0.312 7.3 0.0 ?
12 0.394 0.922 0.813 7.3 0.0 ?
13 0.606 0.078 0.188 7.3 0.0 ?
14 0.606 0.922 0.688 7.3 0.0 ?
15 0.711 -0.015 0.270 70.7 35.5 ?
16 0.711 0.015 0.770 70.7 33.1 ?
17 0.789 0.485 0.230 70.7 27.2 ?
18 0.789 0.515 0.730 70.7 24.9 ?
19 0.894 0.422 0.813 7.3 0.0 ?
20 0.894 0.578 0.312 7.3 0.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1495994'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H16 B N4 Ni O41 W12, 1.5(C30 H24 N6 Ni)'
_chemical_formula_sum            'C65 H52 B N13 Ni2.50 O41 W12'
_chemical_formula_weight         4034.98
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.643(3)
_cell_length_b                   14.3057(8)
_cell_length_c                   25.9696(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.006(2)
_cell_angle_gamma                90
_cell_volume                     17328.3(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.317
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    16.482
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.1293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11421
_reflns_number_total             15238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       auto
_computing_data_collection       auto
_computing_data_reduction        auto
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.414
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         15238
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N13) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N9) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.0001 and
sigma for terminal atoms of 0.0002
Uanis(Ni3) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N9) \\sim
Ueq, Uanis(N12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 Ni3, O38, C6, C11, C16, C30, C32, C35, C37, C38, C39, C44, C45, C48, C53, C54,
  C56, C57, C59, C61, C63, C64, N7, N8, N9, N12, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ni1, N2, N3, N4, N5, N6, N10, C2, C13, C3, C36, C5, C21, C8, C15, C12, C31,
 C19, C27, C4, C25, C42, C28, C18, C34, C14, C23, C41, C51, C9, C50, C10, C46,
 C20, C17, C33, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ni2, N1, N11, N13, C1, C7, C22, C24, C52, C60, C43, C26, C29, C49, C58, C62,
 C47, C55, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O32, B1, O39, O1, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C36(H36), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
 C54(H54), C55(H55), C56(H56), C59(H59), C61(H61), C32(H32), C57(H57), C63(H63),
  C64(H64), C58(H58), C65(H65), C62(H62), C60(H60)
4.b Fitted hexagon refined as free rotating group:
 N9(C32,C57,C63,C64,C39), N13(C52,C58,C65,C62,C60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.08716(2) -0.41783(4) 0.14209(2) 0.01675(13) Uani 1 1 d . . . . .
W2 W 0.14626(2) -0.29749(4) 0.16867(2) 0.01833(13) Uani 1 1 d . . . . .
W3 W 0.11415(2) -0.08111(4) 0.12157(2) 0.01834(13) Uani 1 1 d . . . . .
W4 W 0.14914(2) -0.48501(4) 0.09310(2) 0.01740(13) Uani 1 1 d . . . . .
W5 W 0.05453(2) -0.20072(4) 0.09808(2) 0.02009(13) Uani 1 1 d . . . . .
W6 W 0.18261(2) -0.16388(4) 0.06838(2) 0.01889(13) Uani 1 1 d . . . . .
W7 W 0.11837(2) -0.47752(4) -0.03631(2) 0.02002(13) Uani 1 1 d . . . . .
W8 W 0.08512(2) -0.07674(4) 0.00625(2) 0.01965(13) Uani 1 1 d . . . . .
W9 W 0.15360(2) -0.15156(4) -0.04711(2) 0.02163(14) Uani 1 1 d . . . . .
W10 W 0.05692(2) -0.40285(4) 0.01247(2) 0.02187(14) Uani 1 1 d . . . . .
W11 W 0.18413(2) -0.34908(4) -0.00802(2) 0.01957(13) Uani 1 1 d . . . . .
W12 W 0.08870(2) -0.28212(4) -0.07841(2) 0.02085(14) Uani 1 1 d . . . . .
B1 B 0.1182(3) -0.2825(10) 0.0451(5) 0.0127(13) Uani 1 1 d . U . . .
Ni1 Ni 0.25748(4) -0.20114(12) 0.29407(7) 0.0224(4) Uani 1 1 d . U . . .
Ni2 Ni 0.0000 -0.68091(18) 0.2500 0.0295(6) Uani 1 2 d S TU P . .
Ni3 Ni 0.07184(4) 0.13962(12) -0.07177(7) 0.0226(4) Uani 1 1 d . U . . .
O1 O 0.14700(17) -0.2494(6) 0.0235(3) 0.0135(14) Uani 1 1 d . U . . .
O2 O 0.0207(2) -0.1852(7) 0.1229(4) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.2106(2) -0.1034(7) 0.0937(4) 0.033(3) Uani 1 1 d . . . . .
O4 O 0.12326(19) -0.0799(6) -0.0199(3) 0.020(2) Uani 1 1 d . . . . .
O5 O 0.07005(18) -0.4439(6) 0.0778(3) 0.019(2) Uani 1 1 d . . . . .
O6 O 0.12938(18) -0.5126(6) 0.0306(3) 0.017(2) Uani 1 1 d . . . . .
O7 O 0.07887(19) -0.5006(6) -0.0195(3) 0.024(2) Uani 1 1 d . . . . .
O8 O 0.11441(17) -0.5132(6) 0.1294(3) 0.018(2) Uani 1 1 d . . . . .
O9 O 0.10020(17) -0.1955(6) 0.0601(3) 0.0145(15) Uani 1 1 d . U . . .
O10 O 0.05194(17) -0.1022(6) 0.0453(3) 0.020(2) Uani 1 1 d . . . . .
O11 O 0.05509(19) -0.3416(6) -0.0531(3) 0.022(2) Uani 1 1 d . . . . .
O12 O 0.16241(19) -0.4182(6) 0.1517(3) 0.019(2) Uani 1 1 d . . . . .
O13 O 0.11274(18) -0.3645(6) 0.1916(3) 0.018(2) Uani 1 1 d . . . . .
O14 O 0.15414(18) -0.4156(6) -0.0408(3) 0.022(2) Uani 1 1 d . . . . .
O15 O 0.06810(18) -0.2979(6) 0.1387(3) 0.022(2) Uani 1 1 d . . . . .
O16 O 0.15104(19) -0.0896(5) 0.0919(3) 0.019(2) Uani 1 1 d . . . . .
O17 O 0.0724(2) 0.0190(6) -0.0271(4) 0.0286(15) Uani 1 1 d . U . . .
O18 O 0.12580(19) -0.5782(7) -0.0695(3) 0.025(2) Uani 1 1 d . . . . .
O19 O 0.04679(19) -0.2893(6) 0.0457(3) 0.024(2) Uani 1 1 d . . . . .
O20 O 0.20293(18) -0.2603(6) 0.0357(3) 0.022(2) Uani 1 1 d . . . . .
O21 O 0.07714(19) -0.1721(6) -0.0416(3) 0.023(2) Uani 1 1 d . . . . .
O22 O 0.1624(2) -0.2833(7) 0.2265(3) 0.029(2) Uani 1 1 d . . . . .
O23 O 0.18070(19) -0.2519(6) -0.0584(3) 0.024(2) Uani 1 1 d . . . . .
O24 O 0.1625(2) -0.0832(7) -0.0978(4) 0.035(3) Uani 1 1 d . . . . .
O25 O 0.12517(19) -0.1856(6) 0.1632(3) 0.022(2) Uani 1 1 d . . . . .
O26 O 0.1050(2) -0.4013(6) -0.0932(3) 0.023(2) Uani 1 1 d . . . . .
O27 O 0.0247(2) -0.4556(8) 0.0102(4) 0.041(3) Uani 1 1 d . . . . .
O28 O 0.1196(2) 0.0104(7) 0.1636(3) 0.030(2) Uani 1 1 d . . . . .
O29 O 0.17683(19) -0.4229(6) 0.0513(3) 0.023(2) Uani 1 1 d . . . . .
O30 O 0.17404(17) -0.2431(6) 0.1244(3) 0.019(2) Uani 1 1 d . . . . .
O31 O 0.12522(18) -0.2266(6) -0.0796(3) 0.020(2) Uani 1 1 d . . . . .
O32 O 0.12350(17) -0.3431(6) 0.0917(3) 0.0134(15) Uani 1 1 d . U . . .
O33 O 0.07495(19) -0.1110(6) 0.1388(3) 0.023(2) Uani 1 1 d . . . . .
O34 O 0.0648(2) -0.4770(7) 0.1834(4) 0.032(2) Uani 1 1 d . . . . .
O35 O 0.21326(19) -0.4052(7) -0.0319(4) 0.030(2) Uani 1 1 d . . . . .
O36 O 0.1661(2) -0.5900(6) 0.1035(4) 0.026(2) Uani 1 1 d . . . . .
O37 O 0.17954(19) -0.1017(6) 0.0041(3) 0.023(2) Uani 1 1 d . . . . .
O38 O 0.0281(2) 0.1033(7) -0.0837(4) 0.0325(15) Uani 1 1 d . U . . .
O39 O 0.10243(17) -0.3367(6) 0.0037(3) 0.0145(15) Uani 1 1 d . U . . .
O40 O 0.1001(2) -0.0105(6) 0.0650(3) 0.022(2) Uani 1 1 d . . . . .
O41 O 0.0769(2) -0.2550(7) -0.1387(4) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.0008(3) -0.4832(10) 0.2794(6) 0.029(2) Uani 1 1 d . U . . .
C2 C 0.2712(3) -0.1189(10) 0.4014(5) 0.028(3) Uani 1 1 d . U . . .
H2 H 0.2873 -0.1571 0.4012 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2166(3) -0.0486(10) 0.3101(5) 0.025(2) Uani 1 1 d . U . . .
C4 C 0.2648(3) -0.0703(11) 0.4459(6) 0.038(3) Uani 1 1 d . U . . .
H4 H 0.2769 -0.0744 0.4744 0.045 Uiso 1 1 calc R . . . .
C5 C 0.2937(3) -0.1605(10) 0.2053(5) 0.023(2) Uani 1 1 d . U . . .
C6 C 0.0702(3) 0.3404(10) -0.1133(6) 0.029(3) Uani 1 1 d . U . . .
H6 H 0.0656 0.3584 -0.0799 0.035 Uiso 1 1 calc R . . . .
C7 C 0.0061(3) -0.5717(12) 0.3515(6) 0.038(3) Uani 1 1 d . U . . .
H7 H 0.0094 -0.6291 0.3672 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2351(3) -0.3322(10) 0.2092(6) 0.031(3) Uani 1 1 d . U . . .
H8 H 0.2239 -0.3600 0.2346 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2905(3) -0.3978(11) 0.4011(6) 0.038(3) Uani 1 1 d . U . . .
H9 H 0.2821 -0.4356 0.4260 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2408(3) -0.0164(11) 0.4475(6) 0.034(3) Uani 1 1 d . U . . .
H10 H 0.2357 0.0155 0.4773 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0744(3) 0.4080(11) -0.1492(6) 0.036(3) Uani 1 1 d . U . . .
H11 H 0.0739 0.4707 -0.1399 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2427(3) -0.3524(10) 0.3653(5) 0.028(2) Uani 1 1 d . U . . .
C13 C 0.2321(3) -0.0573(10) 0.3593(5) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.2303(3) -0.3555(11) 0.1594(6) 0.032(3) Uani 1 1 d . U . . .
H14 H 0.2166 -0.4001 0.1510 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2713(3) -0.2294(10) 0.1865(5) 0.025(2) Uani 1 1 d . U . . .
C16 C 0.0849(3) 0.2560(10) 0.0161(5) 0.030(2) Uani 1 1 d . U . . .
C17 C 0.2460(3) -0.3121(10) 0.1215(6) 0.032(3) Uani 1 1 d . U . . .
H17 H 0.2426 -0.3260 0.0871 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3158(3) -0.1317(11) 0.1738(6) 0.033(3) Uani 1 1 d . U . . .
H18 H 0.3179 -0.1555 0.1406 0.040 Uiso 1 1 calc R . . . .
C19 C 0.2738(3) -0.3482(10) 0.3664(6) 0.031(3) Uani 1 1 d . U . . .
C20 C 0.3347(3) -0.0669(11) 0.1929(6) 0.035(3) Uani 1 1 d . U . . .
H20 H 0.3499 -0.0459 0.1728 0.042 Uiso 1 1 calc R . . . .
C21 C 0.3081(3) -0.0671(10) 0.2713(6) 0.031(3) Uani 1 1 d . U . . .
H21 H 0.3055 -0.0454 0.3048 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0640(3) -0.6346(11) 0.2667(6) 0.037(3) Uani 1 1 d . U . . .
H22 H 0.0578 -0.5936 0.2922 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2667(3) -0.2487(11) 0.1345(5) 0.032(3) Uani 1 1 d . U . . .
H23 H 0.2775 -0.2190 0.1092 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0547(4) -0.7515(13) 0.2069(7) 0.049(4) Uani 1 1 d . U . . .
C25 C 0.2241(3) -0.0104(11) 0.4038(5) 0.033(3) Uani 1 1 d . U . . .
H25 H 0.2074 0.0251 0.4041 0.040 Uiso 1 1 calc R . . . .
C26 C 0.0047(3) -0.4963(11) 0.3810(7) 0.042(3) Uani 1 1 d . U . . .
H26 H 0.0061 -0.5028 0.4166 0.050 Uiso 1 1 calc R . . . .
C27 C 0.3142(3) -0.2838(12) 0.3274(7) 0.044(4) Uani 1 1 d . U . . .
H27 H 0.3221 -0.2440 0.3030 0.053 Uiso 1 1 calc R . . . .
C28 C 0.1891(3) -0.0455(11) 0.2169(6) 0.039(4) Uani 1 1 d . U . . .
H28 H 0.1803 -0.0451 0.1847 0.047 Uiso 1 1 calc R . . . .
C29 C 0.0925(3) -0.6377(12) 0.2541(7) 0.044(4) Uani 1 1 d . U . . .
H29 H 0.1051 -0.5963 0.2700 0.053 Uiso 1 1 calc R . . . .
C30 C 0.0809(4) 0.3179(11) 0.0583(6) 0.046(3) Uani 1 1 d . U . . .
H30 H 0.0963 0.3409 0.0772 0.055 Uiso 1 1 calc R . . . .
C31 C 0.2005(3) -0.2876(11) 0.3324(6) 0.037(3) Uani 1 1 d . U . . .
H31 H 0.1915 -0.2451 0.3106 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1972(3) -0.4098(12) 0.3933(6) 0.043(4) Uani 1 1 d . U . . .
H33 H 0.1863 -0.4513 0.4126 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3310(3) -0.0324(11) 0.2432(5) 0.033(3) Uani 1 1 d . U . . .
H34 H 0.3434 0.0119 0.2570 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1132(4) 0.2255(11) -0.0057(6) 0.037(3) Uani 1 1 d . U . . .
C36 C 0.2120(3) -0.1050(11) 0.2266(6) 0.038(3) Uani 1 1 d . U . . .
H36 H 0.2184 -0.1441 0.2004 0.045 Uiso 1 1 calc R . . . .
C37 C 0.0783(4) 0.2245(11) -0.1720(6) 0.044(4) Uani 1 1 d . U . . .
C38 C 0.0359(4) 0.2494(11) 0.0052(6) 0.041(3) Uani 1 1 d . U . . .
H38 H 0.0204 0.2257 -0.0130 0.049 Uiso 1 1 calc R . . . .
C40 C 0.3196(4) -0.3899(12) 0.3979(7) 0.047(4) Uani 1 1 d . U . . .
H40 H 0.3312 -0.4220 0.4211 0.056 Uiso 1 1 calc R . . . .
C41 C 0.2267(4) -0.4127(13) 0.3957(7) 0.052(5) Uani 1 1 d . U . . .
H41 H 0.2358 -0.4548 0.4175 0.063 Uiso 1 1 calc R . . . .
C42 C 0.1940(4) 0.0116(13) 0.3028(6) 0.049(5) Uani 1 1 d . U . . .
H42 H 0.1884 0.0512 0.3294 0.059 Uiso 1 1 calc R . . . .
C43 C -0.0005(3) -0.4036(11) 0.3064(6) 0.037(3) Uani 1 1 d . U . . .
H43 H -0.0024 -0.3458 0.2903 0.045 Uiso 1 1 calc R . . . .
C44 C 0.0813(5) 0.2904(13) -0.2109(7) 0.075(7) Uani 1 1 d . U . . .
H44 H 0.0846 0.2717 -0.2447 0.089 Uiso 1 1 calc R . . . .
C45 C 0.1624(4) 0.2259(14) -0.0055(8) 0.063(5) Uani 1 1 d . U . . .
H45 H 0.1795 0.2439 0.0098 0.076 Uiso 1 1 calc R . . . .
C46 C 0.1793(4) 0.0142(14) 0.2564(6) 0.058(5) Uani 1 1 d . U . . .
H46 H 0.1636 0.0536 0.2515 0.070 Uiso 1 1 calc R . . . .
C47 C 0.0014(3) -0.4117(12) 0.3609(7) 0.042(3) Uani 1 1 d . U . . .
H47 H 0.0002 -0.3591 0.3819 0.051 Uiso 1 1 calc R . . . .
C48 C 0.0793(4) 0.3834(12) -0.1988(6) 0.052(5) Uani 1 1 d . U . . .
H48 H 0.0813 0.4288 -0.2242 0.062 Uiso 1 1 calc R . . . .
C49 C 0.0835(4) -0.7566(14) 0.1941(8) 0.063(5) Uani 1 1 d . U . . .
H49 H 0.0897 -0.7982 0.1689 0.076 Uiso 1 1 calc R . . . .
C50 C 0.3321(4) -0.3337(12) 0.3598(7) 0.048(4) Uani 1 1 d . U . . .
H50 H 0.3519 -0.3301 0.3564 0.057 Uiso 1 1 calc R . . . .
C51 C 0.1842(4) -0.3462(12) 0.3628(6) 0.044(4) Uani 1 1 d . U . . .
H51 H 0.1643 -0.3419 0.3622 0.053 Uiso 1 1 calc R . . . .
C53 C 0.0532(4) 0.3422(12) 0.0701(7) 0.051(4) Uani 1 1 d . U . . .
H53 H 0.0503 0.3840 0.0970 0.061 Uiso 1 1 calc R . . . .
C54 C 0.0300(4) 0.3094(13) 0.0452(7) 0.056(4) Uani 1 1 d . U . . .
H54 H 0.0114 0.3260 0.0543 0.068 Uiso 1 1 calc R . . . .
C55 C 0.1030(4) -0.6991(13) 0.2191(7) 0.057(5) Uani 1 1 d . U . . .
H55 H 0.1225 -0.7025 0.2121 0.069 Uiso 1 1 calc R . . . .
C56 C 0.1373(4) 0.1399(14) -0.0656(8) 0.057(5) Uani 1 1 d . U . . .
H56 H 0.1365 0.0991 -0.0934 0.068 Uiso 1 1 calc R . . . .
C59 C 0.1386(4) 0.2600(14) 0.0154(7) 0.057(4) Uani 1 1 d . U . . .
H59 H 0.1389 0.3035 0.0421 0.068 Uiso 1 1 calc R . . . .
C61 C 0.1646(4) 0.1674(14) -0.0469(8) 0.063(5) Uani 1 1 d . U . . .
H61 H 0.1819 0.1479 -0.0610 0.076 Uiso 1 1 calc R . . . .
N1 N 0.0030(2) -0.5700(8) 0.2999(5) 0.0307(18) Uani 1 1 d . U . . .
N2 N 0.2556(2) -0.1142(8) 0.3592(4) 0.0243(13) Uani 1 1 d . U . . .
N3 N 0.2254(2) -0.1082(8) 0.2723(4) 0.0241(13) Uani 1 1 d . U . . .
N4 N 0.2894(2) -0.1311(8) 0.2526(4) 0.0254(14) Uani 1 1 d . U . . .
N5 N 0.2557(2) -0.2698(8) 0.2238(4) 0.0255(13) Uani 1 1 d . U . . .
N6 N 0.2293(2) -0.2913(8) 0.3340(4) 0.0262(13) Uani 1 1 d . U . . .
N7 N 0.0624(3) 0.2219(8) -0.0100(5) 0.0316(14) Uani 1 1 d . U . . .
N8 N 0.0723(3) 0.2493(8) -0.1238(4) 0.0296(14) Uani 1 1 d . U . . .
N9 N 0.0827(2) 0.0700(6) -0.1377(3) 0.0347(9) Uani 1 1 d . U . . .
C32 C 0.0887(2) -0.0249(6) -0.1415(3) 0.0384(11) Uani 1 1 d G U . . .
H32 H 0.0896 -0.0615 -0.1119 0.046 Uiso 1 1 calc R . . . .
C57 C 0.0934(2) -0.0652(5) -0.1895(4) 0.0423(12) Uani 1 1 d G U . . .
H57 H 0.0974 -0.1287 -0.1920 0.051 Uiso 1 1 calc R . . . .
C63 C 0.0920(2) -0.0106(7) -0.2336(3) 0.0440(12) Uani 1 1 d G U . . .
H63 H 0.0951 -0.0375 -0.2658 0.053 Uiso 1 1 calc R . . . .
C64 C 0.0859(2) 0.0843(6) -0.2299(3) 0.0422(12) Uani 1 1 d G U . . .
H64 H 0.0850 0.1209 -0.2594 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0813(2) 0.1246(5) -0.1819(4) 0.0371(10) Uani 1 1 d G U . . .
N10 N 0.2859(3) -0.2913(8) 0.3304(5) 0.0298(14) Uani 1 1 d . U . . .
N11 N 0.0449(3) -0.6897(8) 0.2431(5) 0.032(2) Uani 1 1 d . U . . .
N12 N 0.1126(3) 0.1702(8) -0.0450(5) 0.0330(14) Uani 1 1 d . U . . .
N13 N 0.0054(2) -0.7847(6) 0.1920(4) 0.0467(14) Uani 1 1 d . U . . .
C52 C 0.03377(19) -0.8078(7) 0.1814(4) 0.0481(15) Uani 1 1 d G U . . .
C58 C 0.03998(18) -0.8752(8) 0.1445(4) 0.0544(18) Uani 1 1 d G U . . .
H58 H 0.0589 -0.8907 0.1374 0.065 Uiso 1 1 calc R . . . .
C65 C 0.0179(3) -0.9195(7) 0.1182(4) 0.0588(19) Uani 1 1 d G U . . .
H65 H 0.0220 -0.9646 0.0936 0.071 Uiso 1 1 calc R . . . .
C62 C -0.0105(2) -0.8964(8) 0.1289(4) 0.0585(19) Uani 1 1 d G U . . .
H62 H -0.0253 -0.9261 0.1113 0.070 Uiso 1 1 calc R . . . .
C60 C -0.01669(17) -0.8290(8) 0.1658(4) 0.0533(17) Uani 1 1 d G U . . .
H60 H -0.0357 -0.8136 0.1729 0.064 Uiso 1 1 calc R . . . .


_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 O5 1.888(8) . ?
W1 O8 1.893(8) . ?
W1 O13 1.912(8) . ?
W1 O15 1.934(9) . ?
W1 O32 2.393(8) . ?
W1 O34 1.719(9) . ?
W2 O12 1.936(9) . ?
W2 O13 1.928(8) . ?
W2 O22 1.692(9) . ?
W2 O25 1.885(9) . ?
W2 O30 1.899(8) . ?
W2 O32 2.355(8) . ?
W3 O9 2.377(8) . ?
W3 O16 1.889(9) . ?
W3 O25 1.914(8) . ?
W3 O28 1.723(9) . ?
W3 O33 1.930(9) . ?
W3 O40 1.899(9) . ?
W4 O6 1.908(8) . ?
W4 O8 1.918(8) . ?
W4 O12 1.900(8) . ?
W4 O29 1.907(9) . ?
W4 O32 2.356(8) . ?
W4 O36 1.718(9) . ?
W5 O2 1.720(9) . ?
W5 O9 2.349(8) . ?
W5 O10 1.971(8) . ?
W5 O15 1.856(9) . ?
W5 O19 1.893(9) . ?
W5 O33 1.916(9) . ?
W6 O1 2.370(8) . ?
W6 O3 1.698(9) . ?
W6 O16 1.916(9) . ?
W6 O20 1.876(9) . ?
W6 O30 1.887(9) . ?
W6 O37 1.897(9) . ?
W7 O6 1.880(8) . ?
W7 O7 1.922(9) . ?
W7 O14 1.893(9) . ?
W7 O18 1.713(9) . ?
W7 O26 1.939(9) . ?
W7 O39 2.386(8) . ?
W8 O4 1.905(9) . ?
W8 O9 2.311(8) . ?
W8 O10 1.885(8) . ?
W8 O17 1.726(9) . ?
W8 O21 1.883(9) . ?
W8 O40 1.928(9) . ?
W9 O1 2.327(8) . ?
W9 O4 1.885(9) . ?
W9 O23 1.936(9) . ?
W9 O24 1.693(9) . ?
W9 O31 1.902(9) . ?
W9 O37 1.934(9) . ?
W10 O5 1.896(8) . ?
W10 O7 1.922(9) . ?
W10 O11 1.916(9) . ?
W10 O19 1.899(9) . ?
W10 O27 1.681(9) . ?
W10 O39 2.336(8) . ?
W11 O1 2.388(8) . ?
W11 O14 1.894(9) . ?
W11 O20 1.917(9) . ?
W11 O23 1.915(9) . ?
W11 O29 1.898(9) . ?
W11 O35 1.695(9) . ?
W12 O11 1.901(9) . ?
W12 O21 1.918(9) . ?
W12 O26 1.907(9) . ?
W12 O31 1.879(9) . ?
W12 O39 2.359(8) . ?
W12 O41 1.704(9) . ?
B1 O1 1.533(16) . ?
B1 O9 1.550(15) . ?
B1 O32 1.510(15) . ?
B1 O39 1.516(16) . ?
Ni1 N2 2.102(11) . ?
Ni1 N3 2.081(11) . ?
Ni1 N4 2.094(11) . ?
Ni1 N5 2.073(11) . ?
Ni1 N6 2.113(11) . ?
Ni1 N10 2.076(12) . ?
Ni2 N1 2.054(12) 2 ?
Ni2 N1 2.054(12) . ?
Ni2 N11 2.104(12) 2 ?
Ni2 N11 2.104(12) . ?
Ni2 N13 2.130(8) 2 ?
Ni2 N13 2.130(8) . ?
Ni3 O17 2.079(9) . ?
Ni3 O38 2.128(10) . ?
Ni3 N7 2.037(12) . ?
Ni3 N8 2.070(12) . ?
Ni3 N9 2.044(7) . ?
Ni3 N12 2.071(12) . ?
C1 C1 1.53(3) 2 ?
C1 C43 1.34(2) . ?
C1 N1 1.355(18) . ?
C2 C4 1.381(19) . ?
C2 N2 1.316(17) . ?
C3 C13 1.473(19) . ?
C3 C42 1.38(2) . ?
C3 N3 1.363(17) . ?
C4 C10 1.36(2) . ?
C5 C15 1.519(19) . ?
C5 C18 1.381(19) . ?
C5 N4 1.312(17) . ?
C6 C11 1.359(19) . ?
C6 N8 1.335(18) . ?
C7 C26 1.33(2) . ?
C7 N1 1.347(19) . ?
C8 C14 1.35(2) . ?
C8 N5 1.365(17) . ?
C9 C19 1.39(2) . ?
C9 C40 1.36(2) . ?
C10 C25 1.38(2) . ?
C11 C48 1.35(2) . ?
C12 C19 1.45(2) . ?
C12 C41 1.39(2) . ?
C12 N6 1.346(18) . ?
C13 C25 1.386(19) . ?
C13 N2 1.362(17) . ?
C14 C17 1.37(2) . ?
C15 C23 1.395(19) . ?
C15 N5 1.343(17) . ?
C16 C30 1.42(2) . ?
C16 C35 1.50(2) . ?
C16 N7 1.342(18) . ?
C17 C23 1.365(19) . ?
C18 C20 1.37(2) . ?
C19 N10 1.361(18) . ?
C20 C34 1.407(19) . ?
C21 C34 1.386(19) . ?
C21 N4 1.356(17) . ?
C22 C29 1.37(2) . ?
C22 N11 1.338(19) . ?
C24 C49 1.39(2) . ?
C24 N11 1.37(2) . ?
C24 C52 1.429(19) . ?
C26 C47 1.33(2) . ?
C27 C50 1.39(2) . ?
C27 N10 1.326(19) . ?
C28 C36 1.39(2) . ?
C28 C46 1.41(2) . ?
C29 C55 1.36(2) . ?
C30 C53 1.37(2) . ?
C31 C51 1.38(2) . ?
C31 N6 1.346(18) . ?
C33 C41 1.38(2) . ?
C33 C51 1.35(2) . ?
C35 C59 1.40(2) . ?
C35 N12 1.291(19) . ?
C36 N3 1.340(18) . ?
C37 C44 1.39(2) . ?
C37 N8 1.332(19) . ?
C37 C39 1.458(17) . ?
C38 C54 1.37(2) . ?
C38 N7 1.358(19) . ?
C40 C50 1.40(2) . ?
C42 C46 1.39(2) . ?
C43 C47 1.42(2) . ?
C44 C48 1.37(2) . ?
C45 C59 1.33(2) . ?
C45 C61 1.37(3) . ?
C49 C55 1.39(2) . ?
C53 C54 1.35(2) . ?
C56 C61 1.42(2) . ?
C56 N12 1.34(2) . ?
N9 C32 1.3900 . ?
N9 C39 1.3900 . ?
C32 C57 1.3900 . ?
C57 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C39 1.3900 . ?
N13 C52 1.3900 . ?
N13 C60 1.3900 . ?
C52 C58 1.3900 . ?
C58 C65 1.3900 . ?
C65 C62 1.3900 . ?
C62 C60 1.3900 . ?

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
O5 W1 O8 89.3(4) . . ?
O5 W1 O13 159.5(4) . . ?
O5 W1 O15 86.6(4) . . ?
O5 W1 O32 84.5(3) . . ?
O8 W1 O13 89.2(4) . . ?
O8 W1 O15 160.0(4) . . ?
O8 W1 O32 75.6(3) . . ?
O13 W1 O15 87.9(4) . . ?
O13 W1 O32 75.3(3) . . ?
O15 W1 O32 84.5(3) . . ?
O34 W1 O5 101.4(4) . . ?
O34 W1 O8 99.3(4) . . ?
O34 W1 O13 99.0(4) . . ?
O34 W1 O15 100.7(4) . . ?
O34 W1 O32 172.2(4) . . ?
O12 W2 O32 74.6(3) . . ?
O13 W2 O12 86.7(4) . . ?
O13 W2 O32 76.0(3) . . ?
O22 W2 O12 97.8(4) . . ?
O22 W2 O13 98.5(4) . . ?
O22 W2 O25 101.4(4) . . ?
O22 W2 O30 100.6(4) . . ?
O22 W2 O32 170.7(4) . . ?
O25 W2 O12 160.8(4) . . ?
O25 W2 O13 91.3(4) . . ?
O25 W2 O30 87.8(4) . . ?
O25 W2 O32 86.3(3) . . ?
O30 W2 O12 87.8(4) . . ?
O30 W2 O13 160.7(4) . . ?
O30 W2 O32 84.7(3) . . ?
O16 W3 O9 86.0(3) . . ?
O16 W3 O25 86.3(4) . . ?
O16 W3 O33 160.5(4) . . ?
O16 W3 O40 91.9(4) . . ?
O25 W3 O9 85.1(3) . . ?
O25 W3 O33 87.2(4) . . ?
O28 W3 O9 171.4(4) . . ?
O28 W3 O16 100.0(4) . . ?
O28 W3 O25 101.3(4) . . ?
O28 W3 O33 99.3(4) . . ?
O28 W3 O40 97.8(4) . . ?
O33 W3 O9 75.1(3) . . ?
O40 W3 O9 75.7(3) . . ?
O40 W3 O25 160.8(4) . . ?
O40 W3 O33 88.3(4) . . ?
O6 W4 O8 88.1(4) . . ?
O6 W4 O32 85.4(3) . . ?
O8 W4 O32 76.1(3) . . ?
O12 W4 O6 160.5(4) . . ?
O12 W4 O8 89.3(4) . . ?
O12 W4 O29 90.1(4) . . ?
O12 W4 O32 75.2(3) . . ?
O29 W4 O6 86.5(4) . . ?
O29 W4 O8 161.8(4) . . ?
O29 W4 O32 86.2(3) . . ?
O36 W4 O6 100.1(4) . . ?
O36 W4 O8 97.3(4) . . ?
O36 W4 O12 99.4(4) . . ?
O36 W4 O29 100.7(4) . . ?
O36 W4 O32 171.3(4) . . ?
O2 W5 O9 170.4(4) . . ?
O2 W5 O10 96.5(4) . . ?
O2 W5 O15 101.3(4) . . ?
O2 W5 O19 100.4(4) . . ?
O2 W5 O33 99.4(4) . . ?
O10 W5 O9 75.0(3) . . ?
O15 W5 O9 87.3(3) . . ?
O15 W5 O10 162.2(3) . . ?
O15 W5 O19 88.4(4) . . ?
O15 W5 O33 91.1(4) . . ?
O19 W5 O9 83.8(3) . . ?
O19 W5 O10 88.1(4) . . ?
O19 W5 O33 159.9(4) . . ?
O33 W5 O9 76.1(3) . . ?
O33 W5 O10 86.3(4) . . ?
O3 W6 O1 172.8(4) . . ?
O3 W6 O16 100.6(4) . . ?
O3 W6 O20 99.3(4) . . ?
O3 W6 O30 99.8(4) . . ?
O3 W6 O37 99.2(4) . . ?
O16 W6 O1 84.5(3) . . ?
O20 W6 O1 75.7(3) . . ?
O20 W6 O16 160.1(4) . . ?
O20 W6 O30 90.8(4) . . ?
O20 W6 O37 89.2(4) . . ?
O30 W6 O1 85.4(3) . . ?
O30 W6 O16 85.7(4) . . ?
O30 W6 O37 160.8(4) . . ?
O37 W6 O1 75.9(3) . . ?
O37 W6 O16 87.8(4) . . ?
O6 W7 O7 90.4(4) . . ?
O6 W7 O14 86.6(4) . . ?
O6 W7 O26 160.4(4) . . ?
O6 W7 O39 84.7(3) . . ?
O7 W7 O26 87.8(4) . . ?
O7 W7 O39 75.4(3) . . ?
O14 W7 O7 160.0(4) . . ?
O14 W7 O26 88.4(4) . . ?
O14 W7 O39 84.6(3) . . ?
O18 W7 O6 100.7(4) . . ?
O18 W7 O7 99.4(4) . . ?
O18 W7 O14 100.6(4) . . ?
O18 W7 O26 98.9(4) . . ?
O18 W7 O39 172.6(4) . . ?
O26 W7 O39 75.9(3) . . ?
O4 W8 O9 85.1(3) . . ?
O4 W8 O40 87.4(4) . . ?
O10 W8 O4 162.5(4) . . ?
O10 W8 O9 77.4(3) . . ?
O10 W8 O40 88.1(4) . . ?
O17 W8 O4 99.3(4) . . ?
O17 W8 O9 172.8(4) . . ?
O17 W8 O10 98.1(4) . . ?
O17 W8 O21 100.2(4) . . ?
O17 W8 O40 97.6(4) . . ?
O21 W8 O4 86.1(4) . . ?
O21 W8 O9 85.8(3) . . ?
O21 W8 O10 93.0(4) . . ?
O21 W8 O40 161.9(4) . . ?
O40 W8 O9 76.8(3) . . ?
O4 W9 O1 86.1(3) . . ?
O4 W9 O23 161.9(3) . . ?
O4 W9 O31 87.2(4) . . ?
O4 W9 O37 90.6(4) . . ?
O23 W9 O1 76.1(3) . . ?
O24 W9 O1 173.4(4) . . ?
O24 W9 O4 99.3(4) . . ?
O24 W9 O23 98.7(4) . . ?
O24 W9 O31 98.7(4) . . ?
O24 W9 O37 99.7(4) . . ?
O31 W9 O1 85.3(3) . . ?
O31 W9 O23 88.2(4) . . ?
O31 W9 O37 161.5(4) . . ?
O37 W9 O1 76.3(3) . . ?
O37 W9 O23 88.2(4) . . ?
O5 W10 O7 89.4(4) . . ?
O5 W10 O11 161.9(4) . . ?
O5 W10 O19 86.5(4) . . ?
O5 W10 O39 85.4(3) . . ?
O7 W10 O39 76.6(3) . . ?
O11 W10 O7 88.4(4) . . ?
O11 W10 O39 76.6(3) . . ?
O19 W10 O7 162.0(4) . . ?
O19 W10 O11 90.1(4) . . ?
O19 W10 O39 85.6(3) . . ?
O27 W10 O5 100.4(4) . . ?
O27 W10 O7 97.7(5) . . ?
O27 W10 O11 97.7(4) . . ?
O27 W10 O19 100.2(5) . . ?
O27 W10 O39 171.9(4) . . ?
O14 W11 O1 85.3(3) . . ?
O14 W11 O20 159.6(4) . . ?
O14 W11 O23 89.8(4) . . ?
O14 W11 O29 87.3(4) . . ?
O20 W11 O1 74.5(3) . . ?
O23 W11 O1 74.9(3) . . ?
O23 W11 O20 87.8(4) . . ?
O29 W11 O1 85.6(3) . . ?
O29 W11 O20 88.3(4) . . ?
O29 W11 O23 160.5(4) . . ?
O35 W11 O1 171.6(4) . . ?
O35 W11 O14 100.9(4) . . ?
O35 W11 O20 99.4(4) . . ?
O35 W11 O23 99.3(4) . . ?
O35 W11 O29 100.2(4) . . ?
O11 W12 O21 87.9(4) . . ?
O11 W12 O26 89.9(4) . . ?
O11 W12 O39 76.3(3) . . ?
O21 W12 O39 84.1(3) . . ?
O26 W12 O21 161.1(4) . . ?
O26 W12 O39 77.2(3) . . ?
O31 W12 O11 160.4(4) . . ?
O31 W12 O21 85.2(4) . . ?
O31 W12 O26 90.7(4) . . ?
O31 W12 O39 84.7(3) . . ?
O41 W12 O11 98.9(4) . . ?
O41 W12 O21 100.4(4) . . ?
O41 W12 O26 98.5(4) . . ?
O41 W12 O31 100.4(4) . . ?
O41 W12 O39 173.4(4) . . ?
O1 B1 O9 108.6(9) . . ?
O32 B1 O1 109.1(10) . . ?
O32 B1 O9 110.4(9) . . ?
O32 B1 O39 110.8(10) . . ?
O39 B1 O1 108.8(9) . . ?
O39 B1 O9 109.1(9) . . ?
N2 Ni1 N6 86.6(4) . . ?
N3 Ni1 N2 79.0(4) . . ?
N3 Ni1 N4 93.8(4) . . ?
N3 Ni1 N6 94.3(4) . . ?
N4 Ni1 N2 99.3(4) . . ?
N4 Ni1 N6 170.8(5) . . ?
N5 Ni1 N2 170.6(5) . . ?
N5 Ni1 N3 92.0(4) . . ?
N5 Ni1 N4 78.6(4) . . ?
N5 Ni1 N6 96.7(4) . . ?
N5 Ni1 N10 97.6(5) . . ?
N10 Ni1 N2 91.7(5) . . ?
N10 Ni1 N3 168.4(5) . . ?
N10 Ni1 N4 94.5(5) . . ?
N10 Ni1 N6 78.1(5) . . ?
N1 Ni2 N1 78.8(7) 2 . ?
N1 Ni2 N11 91.8(5) . . ?
N1 Ni2 N11 93.5(4) . 2 ?
N1 Ni2 N11 93.5(4) 2 . ?
N1 Ni2 N11 91.8(5) 2 2 ?
N1 Ni2 N13 167.6(4) 2 2 ?
N1 Ni2 N13 167.6(4) . . ?
N1 Ni2 N13 95.8(5) . 2 ?
N1 Ni2 N13 95.8(5) 2 . ?
N11 Ni2 N11 173.2(7) . 2 ?
N11 Ni2 N13 97.9(4) 2 . ?
N11 Ni2 N13 77.3(5) . . ?
N11 Ni2 N13 97.9(4) . 2 ?
N11 Ni2 N13 77.3(5) 2 2 ?
N13 Ni2 N13 91.6(6) 2 . ?
O17 Ni3 O38 83.7(4) . . ?
N7 Ni3 O17 92.5(4) . . ?
N7 Ni3 O38 92.8(5) . . ?
N7 Ni3 N8 94.5(5) . . ?
N7 Ni3 N9 173.8(4) . . ?
N7 Ni3 N12 79.1(5) . . ?
N8 Ni3 O17 173.1(4) . . ?
N8 Ni3 O38 95.7(4) . . ?
N8 Ni3 N12 92.8(5) . . ?
N9 Ni3 O17 93.4(4) . . ?
N9 Ni3 O38 89.8(4) . . ?
N9 Ni3 N8 79.7(4) . . ?
N9 Ni3 N12 99.0(4) . . ?
N12 Ni3 O17 88.7(4) . . ?
N12 Ni3 O38 168.7(4) . . ?
W6 O1 W11 88.2(3) . . ?
W9 O1 W6 89.1(3) . . ?
W9 O1 W11 89.6(3) . . ?
B1 O1 W6 126.4(7) . . ?
B1 O1 W9 126.2(7) . . ?
B1 O1 W11 125.3(7) . . ?
W9 O4 W8 148.0(5) . . ?
W1 O5 W10 150.0(5) . . ?
W7 O6 W4 149.7(5) . . ?
W7 O7 W10 118.9(5) . . ?
W1 O8 W4 120.1(4) . . ?
W5 O9 W3 89.3(3) . . ?
W8 O9 W3 89.1(3) . . ?
W8 O9 W5 90.1(3) . . ?
B1 O9 W3 125.0(7) . . ?
B1 O9 W5 124.8(7) . . ?
B1 O9 W8 127.1(7) . . ?
W8 O10 W5 117.5(4) . . ?
W12 O11 W10 118.4(5) . . ?
W4 O12 W2 120.3(4) . . ?
W1 O13 W2 119.8(4) . . ?
W7 O14 W11 149.1(5) . . ?
W5 O15 W1 147.9(5) . . ?
W3 O16 W6 150.0(5) . . ?
W8 O17 Ni3 160.5(6) . . ?
W5 O19 W10 148.4(5) . . ?
W6 O20 W11 121.6(4) . . ?
W8 O21 W12 150.2(5) . . ?
W11 O23 W9 119.3(4) . . ?
W2 O25 W3 147.8(5) . . ?
W12 O26 W7 118.5(4) . . ?
W11 O29 W4 147.4(5) . . ?
W6 O30 W2 149.0(5) . . ?
W12 O31 W9 149.6(5) . . ?
W2 O32 W1 88.8(3) . . ?
W2 O32 W4 89.8(3) . . ?
W4 O32 W1 88.1(3) . . ?
B1 O32 W1 125.3(7) . . ?
B1 O32 W2 126.5(7) . . ?
B1 O32 W4 126.2(7) . . ?
W5 O33 W3 119.5(4) . . ?
W6 O37 W9 118.6(4) . . ?
W10 O39 W7 89.0(3) . . ?
W10 O39 W12 88.6(3) . . ?
W12 O39 W7 88.3(3) . . ?
B1 O39 W7 126.2(7) . . ?
B1 O39 W10 125.3(7) . . ?
B1 O39 W12 127.2(7) . . ?
W3 O40 W8 118.4(4) . . ?
C43 C1 C1 121.4(10) . 2 ?
C43 C1 N1 125.2(14) . . ?
N1 C1 C1 113.4(8) . 2 ?
N2 C2 C4 123.6(14) . . ?
C42 C3 C13 123.3(13) . . ?
N3 C3 C13 115.2(12) . . ?
N3 C3 C42 121.4(13) . . ?
C10 C4 C2 119.1(15) . . ?
C18 C5 C15 121.2(12) . . ?
N4 C5 C15 113.8(12) . . ?
N4 C5 C18 125.0(13) . . ?
N8 C6 C11 122.9(14) . . ?
C26 C7 N1 123.7(16) . . ?
C14 C8 N5 122.8(14) . . ?
C40 C9 C19 118.7(15) . . ?
C4 C10 C25 118.3(14) . . ?
C48 C11 C6 119.5(15) . . ?
C41 C12 C19 123.4(14) . . ?
N6 C12 C19 116.6(13) . . ?
N6 C12 C41 119.9(14) . . ?
C25 C13 C3 123.2(13) . . ?
N2 C13 C3 116.2(12) . . ?
N2 C13 C25 120.6(13) . . ?
C8 C14 C17 119.0(15) . . ?
C23 C15 C5 123.1(12) . . ?
N5 C15 C5 114.8(12) . . ?
N5 C15 C23 122.1(13) . . ?
C30 C16 C35 126.2(15) . . ?
N7 C16 C30 120.8(15) . . ?
N7 C16 C35 113.0(13) . . ?
C23 C17 C14 120.0(14) . . ?
C20 C18 C5 117.8(14) . . ?
C9 C19 C12 123.7(14) . . ?
N10 C19 C9 121.1(14) . . ?
N10 C19 C12 115.1(13) . . ?
C18 C20 C34 119.7(14) . . ?
N4 C21 C34 123.3(14) . . ?
N11 C22 C29 121.2(16) . . ?
C17 C23 C15 118.5(14) . . ?
C49 C24 C52 121.4(16) . . ?
N11 C24 C49 121.6(17) . . ?
N11 C24 C52 116.9(14) . . ?
C10 C25 C13 120.1(14) . . ?
C7 C26 C47 121.4(17) . . ?
N10 C27 C50 121.6(16) . . ?
C36 C28 C46 119.2(15) . . ?
C55 C29 C22 122.1(17) . . ?
C53 C30 C16 117.1(17) . . ?
N6 C31 C51 120.5(15) . . ?
C51 C33 C41 119.7(16) . . ?
C21 C34 C20 117.2(14) . . ?
C59 C35 C16 119.6(15) . . ?
N12 C35 C16 117.1(14) . . ?
N12 C35 C59 123.2(16) . . ?
N3 C36 C28 122.7(14) . . ?
C44 C37 C39 121.9(14) . . ?
N8 C37 C44 121.6(15) . . ?
N8 C37 C39 116.5(13) . . ?
N7 C38 C54 125.7(17) . . ?
C9 C40 C50 120.2(16) . . ?
C33 C41 C12 119.5(16) . . ?
C3 C42 C46 121.1(15) . . ?
C1 C43 C47 116.7(15) . . ?
C48 C44 C37 119.1(17) . . ?
C59 C45 C61 127.8(19) . . ?
C42 C46 C28 117.1(16) . . ?
C26 C47 C43 118.2(16) . . ?
C11 C48 C44 118.8(16) . . ?
C55 C49 C24 119.4(18) . . ?
C27 C50 C40 118.2(16) . . ?
C33 C51 C31 119.9(16) . . ?
C54 C53 C30 124.1(18) . . ?
C53 C54 C38 114.9(18) . . ?
C29 C55 C49 117.6(17) . . ?
N12 C56 C61 123.0(17) . . ?
C45 C59 C35 114.6(18) . . ?
C45 C61 C56 111.8(18) . . ?
C1 N1 Ni2 117.0(10) . . ?
C7 N1 Ni2 128.3(11) . . ?
C7 N1 C1 114.6(13) . . ?
C2 N2 Ni1 128.0(10) . . ?
C2 N2 C13 118.1(12) . . ?
C13 N2 Ni1 112.9(9) . . ?
C3 N3 Ni1 114.8(9) . . ?
C36 N3 Ni1 126.7(10) . . ?
C36 N3 C3 118.5(12) . . ?
C5 N4 Ni1 115.9(9) . . ?
C5 N4 C21 117.0(12) . . ?
C21 N4 Ni1 126.6(9) . . ?
C8 N5 Ni1 125.7(9) . . ?
C15 N5 Ni1 114.2(9) . . ?
C15 N5 C8 117.5(12) . . ?
C12 N6 Ni1 113.8(9) . . ?
C12 N6 C31 120.5(12) . . ?
C31 N6 Ni1 125.6(10) . . ?
C16 N7 Ni3 116.1(10) . . ?
C16 N7 C38 117.4(13) . . ?
C38 N7 Ni3 126.4(11) . . ?
C6 N8 Ni3 127.3(10) . . ?
C37 N8 Ni3 114.5(10) . . ?
C37 N8 C6 117.9(13) . . ?
C32 N9 Ni3 125.8(5) . . ?
C32 N9 C39 120.0 . . ?
C39 N9 Ni3 113.9(5) . . ?
N9 C32 C57 120.0 . . ?
C63 C57 C32 120.0 . . ?
C57 C63 C64 120.0 . . ?
C63 C64 C39 120.0 . . ?
N9 C39 C37 114.2(9) . . ?
C64 C39 C37 125.3(9) . . ?
C64 C39 N9 120.0 . . ?
C19 N10 Ni1 114.8(10) . . ?
C27 N10 Ni1 123.8(11) . . ?
C27 N10 C19 120.1(13) . . ?
C22 N11 Ni2 126.1(11) . . ?
C22 N11 C24 118.1(13) . . ?
C24 N11 Ni2 115.5(10) . . ?
C35 N12 Ni3 114.6(11) . . ?
C35 N12 C56 119.5(15) . . ?
C56 N12 Ni3 125.9(11) . . ?
C52 N13 Ni2 114.8(6) . . ?
C52 N13 C60 120.0 . . ?
C60 N13 Ni2 125.2(6) . . ?
N13 C52 C24 115.1(10) . . ?
C58 C52 C24 124.6(10) . . ?
C58 C52 N13 120.0 . . ?
C65 C58 C52 120.0 . . ?
C58 C65 C62 120.0 . . ?
C60 C62 C65 120.0 . . ?
C62 C60 N13 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 22.7 13.7 ?
2 0.000 -0.095 0.250 107.4 29.5 ?
3 0.000 0.000 0.500 22.7 13.7 ?
4 0.000 0.095 0.750 107.4 29.5 ?
5 0.147 0.205 0.300 19.6 2.4 ?
6 0.147 0.795 0.800 19.6 2.6 ?
7 0.146 0.165 0.814 17.1 0.0 ?
8 0.146 0.835 0.314 17.1 0.0 ?
9 0.250 0.250 0.000 39.3 11.2 ?
10 0.250 0.750 0.500 39.3 11.2 ?
11 0.353 0.295 0.700 19.6 3.5 ?
12 0.353 0.705 0.200 19.6 3.4 ?
13 0.354 0.335 0.186 17.1 0.0 ?
14 0.354 0.665 0.686 17.1 0.0 ?
15 0.500 0.405 0.250 107.4 29.5 ?
16 0.500 0.595 0.750 107.4 29.5 ?
17 0.500 0.500 0.500 22.7 13.7 ?
18 0.500 0.500 0.000 22.7 13.7 ?
19 0.647 0.295 0.800 19.6 2.6 ?
20 0.647 0.705 0.300 19.6 2.4 ?
21 0.646 0.335 0.314 17.1 0.0 ?
22 0.646 0.665 0.814 17.1 0.0 ?
23 0.750 0.250 0.500 39.3 11.2 ?
24 0.750 0.750 0.000 39.3 11.2 ?
25 0.853 0.205 0.200 19.6 3.4 ?
26 0.853 0.795 0.700 19.6 3.5 ?
27 0.854 0.165 0.686 17.1 0.0 ?
28 0.854 0.835 0.186 17.1 0.0 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1495995'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-09-30
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H16 Ge N4 Ni O41 W12, 1.5(C30 H24 N6 Ni)'
_chemical_formula_sum            'C65 H52 Ge N13 Ni2.50 O41 W12'
_chemical_formula_weight         4096.76
_chemical_melting_point          ?
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'
Ge Ge 0.1547 1.8001 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.756(9)
_cell_length_b                   14.374(3)
_cell_length_c                   26.151(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                90
_cell_volume                     17576(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    16.585
_exptl_absorpt_correction_T_max  0.6360
_exptl_absorpt_correction_T_min  0.2878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2426
_diffrn_reflns_av_unetI/netI     0.2150
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80883
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8257
_reflns_number_total             15325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       auto
_computing_data_collection       auto
_computing_data_reduction        auto
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_refine_diff_density_max         3.623
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         15325
_refine_ls_number_restraints     1038
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C64-C62 = C64-C65 = C31-C54
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(N10) \\sim Ueq,
Uanis(N8) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Ni2, N1, N2, N3, N5, N6, N7, C3, C30, C10, C26, C33, C35, C17, C46, C8, C14,
 C21, C34, C5, C6, C50, C32, C28, C45, C22, C15, C12, C1, C7, C37, C36, C13,
 C27, C19, C9, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ni3, N4, N10, N12, C2, C24, C41, C62, C25, C43, C51, C40, C60, C64, C38, C55,
 C42, C65, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ni1, O2, O3, C4, C11, C16, C20, C23, C29, C31, C39, C47, C49, C52, C53, C54,
 C56, C57, C58, C59, C61, C63, N8, N9, N11, N13, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.14729(2) 0.29984(8) 0.32998(4) 0.0285(3) Uani 1 1 d . . . . .
W2 W 0.14947(2) 0.48806(7) 0.40635(4) 0.0282(3) Uani 1 1 d . . . . .
W3 W 0.08730(2) 0.41937(7) 0.35524(4) 0.0296(3) Uani 1 1 d . . . . .
W4 W 0.18349(2) 0.16244(8) 0.43225(4) 0.0318(3) Uani 1 1 d . . . . .
W5 W 0.11438(3) 0.07930(8) 0.37602(4) 0.0325(3) Uani 1 1 d . . . . .
W6 W 0.18498(2) 0.34862(8) 0.50867(4) 0.0333(3) Uani 1 1 d . . . . .
W7 W 0.15403(3) 0.15015(8) 0.54798(4) 0.0351(3) Uani 1 1 d . . . . .
W8 W 0.11840(3) 0.47839(8) 0.53692(4) 0.0355(3) Uani 1 1 d . . . . .
W9 W 0.05411(3) 0.19914(9) 0.39963(5) 0.0425(3) Uani 1 1 d . . . . .
W10 W 0.08479(3) 0.07208(8) 0.49144(4) 0.0373(3) Uani 1 1 d . . . . .
W11 W 0.08773(3) 0.28174(8) 0.57772(4) 0.0374(3) Uani 1 1 d . . . . .
W12 W 0.05646(3) 0.40599(9) 0.48600(4) 0.0450(3) Uani 1 1 d . . . . .
Ge1 Ge 0.11821(6) 0.28111(18) 0.45417(9) 0.0239(6) Uani 1 1 d . . . . .
Ni1 Ni 0.07260(8) -0.1419(2) 0.57063(11) 0.0363(9) Uani 1 1 d . U . . .
Ni2 Ni 0.25766(7) -0.1996(2) 0.70526(11) 0.0308(8) Uani 1 1 d . U . . .
Ni3 Ni 0.0000 0.3150(3) 0.7500 0.0389(12) Uani 1 2 d S TU P . .
O1 O 0.0192(4) 0.1845(15) 0.3732(8) 0.055(6) Uani 1 1 d . . . . .
O2 O 0.0294(4) -0.1108(13) 0.5833(7) 0.051(4) Uani 1 1 d . U . . .
O3 O 0.0731(4) -0.0231(12) 0.5259(6) 0.042(4) Uani 1 1 d . U . . .
O4 O 0.0987(3) 0.1853(10) 0.4354(5) 0.018(3) Uani 1 1 d . . . . .
O5 O 0.1245(4) 0.0828(11) 0.5168(6) 0.030(4) Uani 1 1 d . . . . .
O6 O 0.1159(3) 0.5155(10) 0.3672(5) 0.022(4) Uani 1 1 d . . . . .
O7 O 0.0542(4) 0.3410(12) 0.5511(6) 0.035(4) Uani 1 1 d . U . . .
O8 O 0.1647(4) 0.2841(11) 0.2735(6) 0.033(4) Uani 1 1 d . . . . .
O9 O 0.1237(3) 0.3508(10) 0.4012(5) 0.018(3) Uani 1 1 d . U . . .
O10 O 0.1544(3) 0.4109(11) 0.5407(5) 0.025(4) Uani 1 1 d . . . . .
O11 O 0.1284(3) 0.5093(10) 0.4678(6) 0.027(4) Uani 1 1 d . . . . .
O12 O 0.1205(4) -0.0093(12) 0.3336(7) 0.042(5) Uani 1 1 d . . . . .
O13 O 0.0687(4) 0.2971(11) 0.3591(5) 0.031(4) Uani 1 1 d . . . . .
O14 O 0.1506(3) 0.2447(10) 0.4778(5) 0.016(3) Uani 1 1 d . U . . .
O15 O 0.1511(4) 0.0938(11) 0.4084(6) 0.033(4) Uani 1 1 d . . . . .
O16 O 0.1629(3) 0.4240(12) 0.3481(5) 0.026(4) Uani 1 1 d . . . . .
O17 O 0.0786(4) 0.4983(11) 0.5160(7) 0.036(4) Uani 1 1 d . U . . .
O18 O 0.1258(4) 0.1859(11) 0.3378(6) 0.031(4) Uani 1 1 d . . . . .
O19 O 0.1762(4) 0.4202(12) 0.4481(6) 0.036(4) Uani 1 1 d . . . . .
O20 O 0.1140(4) 0.3673(10) 0.3081(5) 0.025(4) Uani 1 1 d . . . . .
O21 O 0.1244(4) 0.2271(12) 0.5776(6) 0.038(5) Uani 1 1 d . . . . .
O22 O 0.1732(3) 0.2452(11) 0.3773(5) 0.024(4) Uani 1 1 d . . . . .
O23 O 0.1006(3) 0.3437(10) 0.5002(5) 0.022(4) Uani 1 1 d . . . . .
O24 O 0.2109(4) 0.0999(11) 0.4051(7) 0.048(5) Uani 1 1 d . . . . .
O25 O 0.0515(3) 0.1027(13) 0.4527(6) 0.037(5) Uani 1 1 d . . . . .
O26 O 0.0652(4) 0.4790(12) 0.3143(6) 0.041(5) Uani 1 1 d . U . . .
O27 O 0.1268(4) 0.5787(12) 0.5694(6) 0.044(5) Uani 1 1 d . . . . .
O28 O 0.1810(4) 0.2485(11) 0.5586(5) 0.029(4) Uani 1 1 d . U . . .
O29 O 0.0763(3) 0.1739(12) 0.5385(6) 0.035(5) Uani 1 1 d . . . . .
O30 O 0.2045(3) 0.2604(10) 0.4655(5) 0.022(4) Uani 1 1 d . U . . .
O31 O 0.1799(4) 0.1012(11) 0.4978(6) 0.032(4) Uani 1 1 d . U . . .
O32 O 0.0471(4) 0.2874(12) 0.4519(6) 0.036(4) Uani 1 1 d . . . . .
O33 O 0.0708(4) 0.4425(11) 0.4215(6) 0.035(4) Uani 1 1 d . . . . .
O34 O 0.1053(3) 0.3911(13) 0.5892(6) 0.036(4) Uani 1 1 d . U . . .
O35 O 0.0765(4) 0.2503(13) 0.6361(6) 0.046(5) Uani 1 1 d . . . . .
O36 O 0.0234(5) 0.4581(15) 0.4862(7) 0.060(6) Uani 1 1 d . . . . .
O37 O 0.1014(4) 0.0131(12) 0.4321(6) 0.042(5) Uani 1 1 d . . . . .
O38 O 0.0750(4) 0.1085(13) 0.3597(6) 0.043(5) Uani 1 1 d . . . . .
O39 O 0.2137(4) 0.4104(13) 0.5328(6) 0.051(6) Uani 1 1 d . . . . .
O40 O 0.1617(5) 0.0805(14) 0.5997(6) 0.062(7) Uani 1 1 d . . . . .
O41 O 0.1665(4) 0.5941(12) 0.3983(6) 0.042(5) Uani 1 1 d . . . . .
C1 C 0.2669(6) -0.2496(18) 0.8647(9) 0.033(5) Uani 1 1 d . U . . .
H1 H 0.2782 -0.2224 0.8899 0.040 Uiso 1 1 calc R . . . .
C2 C 0.0008(5) 0.5118(18) 0.7219(9) 0.032(5) Uani 1 1 d . U . . .
C3 C 0.2927(5) -0.1615(16) 0.7946(8) 0.024(4) Uani 1 1 d . U . . .
C4 C 0.0713(6) -0.3393(19) 0.6139(11) 0.045(7) Uani 1 1 d . U . . .
H4 H 0.0666 -0.3577 0.5808 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3161(6) -0.1327(18) 0.8262(9) 0.036(5) Uani 1 1 d . U . . .
H5 H 0.3189 -0.1571 0.8588 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3317(6) -0.033(2) 0.7588(10) 0.046(7) Uani 1 1 d . U . . .
H6 H 0.3444 0.0116 0.7463 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2652(7) -0.071(2) 0.5549(10) 0.051(7) Uani 1 1 d . U . . .
H7 H 0.2771 -0.0752 0.5265 0.061 Uiso 1 1 calc R . . . .
C8 C 0.2355(6) -0.3278(18) 0.7870(10) 0.036(5) Uani 1 1 d . U . . .
H8 H 0.2244 -0.3539 0.7612 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2453(6) -0.3080(18) 0.8769(10) 0.040(5) Uani 1 1 d . U . . .
H9 H 0.2407 -0.3179 0.9110 0.048 Uiso 1 1 calc R . . . .
C10 C 0.2166(6) -0.0490(18) 0.6896(9) 0.034(5) Uani 1 1 d . U . . .
C11 C 0.0748(6) -0.410(2) 0.6506(10) 0.043(6) Uani 1 1 d . U . . .
H11 H 0.0719 -0.4722 0.6420 0.052 Uiso 1 1 calc R . . . .
C12 C 0.2303(6) -0.3523(19) 0.8391(10) 0.042(6) Uani 1 1 d . U . . .
H12 H 0.2170 -0.3978 0.8471 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1811(7) 0.019(2) 0.7439(10) 0.052(6) Uani 1 1 d . U . . .
H13 H 0.1659 0.0591 0.7495 0.062 Uiso 1 1 calc R . . . .
C14 C 0.2717(6) -0.2310(18) 0.8117(9) 0.035(5) Uani 1 1 d . U . . .
C15 C 0.2260(7) -0.415(2) 0.6059(10) 0.047(6) Uani 1 1 d . U . . .
H15 H 0.2350 -0.4596 0.5859 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1144(7) -0.228(2) 0.5031(11) 0.051(5) Uani 1 1 d . U . . .
C17 C 0.2019(6) -0.2888(19) 0.6673(9) 0.040(5) Uani 1 1 d . U . . .
H17 H 0.1933 -0.2451 0.6883 0.047 Uiso 1 1 calc R . . . .
C18 C 0.2412(6) -0.015(2) 0.5545(10) 0.049(7) Uani 1 1 d . U . . .
H18 H 0.2361 0.0182 0.5253 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1973(7) -0.410(2) 0.6081(11) 0.056(6) Uani 1 1 d . U . . .
H19 H 0.1865 -0.4507 0.5878 0.067 Uiso 1 1 calc R . . . .
C20 C 0.0857(8) -0.259(2) 0.4844(11) 0.052(5) Uani 1 1 d . U . . .
C21 C 0.2707(6) -0.1184(19) 0.5974(9) 0.041(5) Uani 1 1 d . U . . .
H21 H 0.2865 -0.1579 0.5973 0.050 Uiso 1 1 calc R . . . .
C22 C 0.1838(7) -0.351(2) 0.6378(10) 0.049(6) Uani 1 1 d . U . . .
H22 H 0.1640 -0.3491 0.6397 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0844(7) -0.288(2) 0.7080(11) 0.055(6) Uani 1 1 d . U . . .
H23 H 0.0859 -0.2668 0.7415 0.066 Uiso 1 1 calc R . . . .
C24 C 0.0067(6) 0.419(2) 0.6498(11) 0.051(7) Uani 1 1 d . U . . .
H24 H 0.0093 0.3612 0.6351 0.062 Uiso 1 1 calc R . . . .
C25 C 0.0537(8) 0.246(2) 0.7914(13) 0.064(8) Uani 1 1 d . U . . .
C26 C 0.2116(6) -0.1021(19) 0.7704(10) 0.038(5) Uani 1 1 d . U . . .
H26 H 0.2172 -0.1441 0.7957 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3189(8) -0.389(2) 0.6009(12) 0.062(8) Uani 1 1 d . U . . .
H27 H 0.3298 -0.4213 0.5773 0.074 Uiso 1 1 calc R . . . .
C28 C 0.2894(7) -0.3966(19) 0.5995(11) 0.047(6) Uani 1 1 d . U . . .
H28 H 0.2807 -0.4355 0.5756 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0879(7) -0.126(2) 0.6753(11) 0.056(5) Uani 1 1 d . U . . .
C30 C 0.3083(6) -0.068(2) 0.7282(10) 0.049(7) Uani 1 1 d . U . . .
H30 H 0.3063 -0.0481 0.6946 0.058 Uiso 1 1 calc R . . . .
C31 C 0.0827(7) -0.315(2) 0.4417(12) 0.066(6) Uani 1 1 d D U . . .
H31 H 0.0981 -0.3348 0.4223 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1897(6) -0.0418(18) 0.7822(10) 0.039(5) Uani 1 1 d . U . . .
H32 H 0.1811 -0.0417 0.8142 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2726(6) -0.3473(18) 0.6331(10) 0.038(5) Uani 1 1 d . U . . .
C34 C 0.2312(6) -0.0542(18) 0.6405(9) 0.036(5) Uani 1 1 d . U . . .
C35 C 0.3141(6) -0.284(2) 0.6703(11) 0.044(6) Uani 1 1 d . U . . .
H35 H 0.3227 -0.2465 0.6949 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3342(6) -0.067(2) 0.8060(10) 0.045(7) Uani 1 1 d . U . . .
H36 H 0.3491 -0.0451 0.8265 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2254(7) -0.009(2) 0.5968(10) 0.047(6) Uani 1 1 d . U . . .
H37 H 0.2093 0.0285 0.5957 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0831(8) 0.236(3) 0.8069(15) 0.080(11) Uani 1 1 d . U . . .
H38 H 0.0884 0.1963 0.8333 0.096 Uiso 1 1 calc R . . . .
C39 C 0.0825(7) -0.386(2) 0.6973(11) 0.054(6) Uani 1 1 d . U . . .
H39 H 0.0865 -0.4304 0.7222 0.065 Uiso 1 1 calc R . . . .
C40 C 0.0064(7) 0.497(2) 0.6192(12) 0.055(7) Uani 1 1 d . U . . .
H40 H 0.0094 0.4924 0.5841 0.066 Uiso 1 1 calc R . . . .
C41 C -0.0317(10) 0.188(3) 0.6847(16) 0.088(8) Uani 1 1 d . U . . .
C42 C 0.0016(7) 0.582(2) 0.6410(12) 0.065(7) Uani 1 1 d . U . . .
H42 H -0.0006 0.6344 0.6205 0.078 Uiso 1 1 calc R . . . .
C43 C 0.0637(7) 0.360(2) 0.7345(12) 0.052(7) Uani 1 1 d . U . . .
H43 H 0.0574 0.4021 0.7101 0.062 Uiso 1 1 calc R . . . .
C44 C 0.0299(8) -0.309(2) 0.4542(12) 0.068(7) Uani 1 1 d . U . . .
H44 H 0.0113 -0.3274 0.4457 0.082 Uiso 1 1 calc R . . . .
C45 C 0.3322(7) -0.334(2) 0.6367(11) 0.053(6) Uani 1 1 d . U . . .
H45 H 0.3520 -0.3300 0.6388 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2423(6) -0.3495(18) 0.6352(9) 0.035(4) Uani 1 1 d . U . . .
C47 C 0.0375(8) -0.249(2) 0.4935(12) 0.065(8) Uani 1 1 d . U . . .
H47 H 0.0223 -0.2215 0.5110 0.078 Uiso 1 1 calc R . . . .
C48 C 0.1037(8) 0.290(2) 0.7804(12) 0.063(7) Uani 1 1 d . U . . .
H48 H 0.1232 0.2823 0.7860 0.075 Uiso 1 1 calc R . . . .
C49 C 0.0839(8) -0.227(2) 0.6683(11) 0.059(5) Uani 1 1 d . U . . .
C50 C 0.1951(7) 0.019(2) 0.6973(11) 0.059(8) Uani 1 1 d . U . . .
H50 H 0.1907 0.0628 0.6722 0.070 Uiso 1 1 calc R . . . .
C51 C 0.0000(7) 0.589(2) 0.6924(11) 0.055(7) Uani 1 1 d . U . . .
H51 H -0.0017 0.6473 0.7075 0.066 Uiso 1 1 calc R . . . .
C52 C 0.0881(9) 0.020(2) 0.6400(13) 0.074(11) Uani 1 1 d . U . . .
H52 H 0.0845 0.0550 0.6108 0.089 Uiso 1 1 calc R . . . .
C53 C 0.1381(8) -0.139(2) 0.5637(13) 0.070(8) Uani 1 1 d . U . . .
H53 H 0.1368 -0.0968 0.5904 0.084 Uiso 1 1 calc R . . . .
C54 C 0.0541(7) -0.338(2) 0.4302(13) 0.067(7) Uani 1 1 d D U . . .
H54 H 0.0514 -0.3787 0.4028 0.080 Uiso 1 1 calc R . . . .
C55 C 0.0929(7) 0.356(2) 0.7448(13) 0.064(9) Uani 1 1 d . U . . .
H55 H 0.1053 0.3966 0.7284 0.077 Uiso 1 1 calc R . . . .
C56 C 0.1654(9) -0.222(3) 0.5090(14) 0.081(7) Uani 1 1 d . U . . .
H56 H 0.1828 -0.2405 0.4951 0.098 Uiso 1 1 calc R . . . .
C57 C 0.0898(8) -0.081(3) 0.7227(13) 0.076(6) Uani 1 1 d . U . . .
H57 H 0.0864 -0.1150 0.7522 0.091 Uiso 1 1 calc R . . . .
C58 C 0.1408(8) -0.258(2) 0.4862(13) 0.069(6) Uani 1 1 d . U . . .
H58 H 0.1420 -0.3012 0.4598 0.083 Uiso 1 1 calc R . . . .
C59 C 0.0961(8) 0.067(3) 0.6847(12) 0.069(7) Uani 1 1 d . U . . .
H59 H 0.1005 0.1299 0.6846 0.083 Uiso 1 1 calc R . . . .
C60 C -0.0396(11) 0.118(3) 0.6525(16) 0.105(9) Uani 1 1 d . U . . .
H60 H -0.0582 0.0947 0.6516 0.126 Uiso 1 1 calc R . . . .
C61 C 0.0969(9) 0.016(3) 0.7278(14) 0.081(7) Uani 1 1 d . U . . .
H61 H 0.1018 0.0423 0.7592 0.097 Uiso 1 1 calc R . . . .
C62 C 0.0154(10) 0.157(3) 0.6757(15) 0.097(8) Uani 1 1 d D U . . .
H62 H 0.0333 0.1565 0.6911 0.116 Uiso 1 1 calc R . . . .
C63 C 0.1664(9) -0.165(3) 0.5488(14) 0.076(7) Uani 1 1 d . U . . .
H63 H 0.1831 -0.1449 0.5648 0.091 Uiso 1 1 calc R . . . .
C64 C 0.0115(10) 0.100(3) 0.6319(15) 0.113(9) Uani 1 1 d D U . . .
H64 H 0.0267 0.0776 0.6126 0.135 Uiso 1 1 calc R . . . .
C65 C -0.0173(9) 0.081(3) 0.6201(19) 0.120(9) Uani 1 1 d D U . . .
H65 H -0.0220 0.0442 0.5918 0.144 Uiso 1 1 calc R . . . .
N1 N 0.2892(5) -0.1313(14) 0.7471(7) 0.030(4) Uani 1 1 d . U . . .
N2 N 0.2254(4) -0.1058(14) 0.7265(7) 0.030(3) Uani 1 1 d . U . . .
N3 N 0.2861(5) -0.2868(14) 0.6690(8) 0.035(4) Uani 1 1 d . U . . .
N4 N 0.0033(5) 0.4268(15) 0.7010(8) 0.039(4) Uani 1 1 d . U . . .
N5 N 0.2294(5) -0.2913(15) 0.6657(7) 0.035(4) Uani 1 1 d . U . . .
N6 N 0.2560(5) -0.2687(14) 0.7751(7) 0.033(4) Uani 1 1 d . U . . .
N7 N 0.2551(5) -0.1138(14) 0.6413(7) 0.030(3) Uani 1 1 d . U . . .
N8 N 0.0855(5) -0.0730(17) 0.6363(8) 0.048(4) Uani 1 1 d . U . . .
N9 N 0.0635(6) -0.2237(16) 0.5096(8) 0.046(4) Uani 1 1 d . U . . .
N10 N -0.0043(8) 0.210(2) 0.6962(12) 0.080(6) Uani 1 1 d . U . . .
N11 N 0.0739(6) -0.2491(17) 0.6222(9) 0.055(5) Uani 1 1 d . U . . .
N12 N 0.0443(5) 0.3068(17) 0.7569(9) 0.048(5) Uani 1 1 d . U . . .
N13 N 0.1127(6) -0.1700(17) 0.5430(9) 0.055(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O8 1.706(16) . ?
W1 O9 2.290(15) . ?
W1 O16 1.983(16) . ?
W1 O18 1.933(17) . ?
W1 O20 1.918(16) . ?
W1 O22 1.897(13) . ?
W2 O6 1.910(14) . ?
W2 O9 2.315(14) . ?
W2 O11 1.914(16) . ?
W2 O16 1.890(14) . ?
W2 O19 1.919(16) . ?
W2 O41 1.732(18) . ?
W3 O6 1.946(14) . ?
W3 O9 2.301(13) . ?
W3 O13 1.965(16) . ?
W3 O20 1.913(17) . ?
W3 O26 1.714(15) . ?
W3 O33 1.930(16) . ?
W4 O14 2.283(14) . ?
W4 O15 1.910(16) . ?
W4 O22 1.924(14) . ?
W4 O24 1.721(19) . ?
W4 O30 1.923(14) . ?
W4 O31 1.934(15) . ?
W5 O4 2.299(14) . ?
W5 O12 1.714(17) . ?
W5 O15 1.921(16) . ?
W5 O18 1.907(16) . ?
W5 O37 1.852(18) . ?
W5 O38 1.935(18) . ?
W6 O10 1.886(16) . ?
W6 O14 2.335(14) . ?
W6 O19 1.932(16) . ?
W6 O28 1.952(15) . ?
W6 O30 1.932(15) . ?
W6 O39 1.727(18) . ?
W7 O5 1.868(16) . ?
W7 O14 2.289(13) . ?
W7 O21 1.937(19) . ?
W7 O28 1.913(16) . ?
W7 O31 1.926(17) . ?
W7 O40 1.718(16) . ?
W8 O10 1.946(16) . ?
W8 O11 1.922(15) . ?
W8 O17 1.956(16) . ?
W8 O23 2.315(14) . ?
W8 O27 1.719(17) . ?
W8 O34 1.957(15) . ?
W9 O1 1.779(19) . ?
W9 O4 2.289(13) . ?
W9 O13 1.890(16) . ?
W9 O25 1.967(16) . ?
W9 O32 1.894(17) . ?
W9 O38 1.938(19) . ?
W10 O3 1.730(17) . ?
W10 O4 2.287(14) . ?
W10 O5 1.975(17) . ?
W10 O25 1.905(15) . ?
W10 O29 1.953(19) . ?
W10 O37 1.936(16) . ?
W11 O7 1.912(16) . ?
W11 O21 1.888(19) . ?
W11 O23 2.297(14) . ?
W11 O29 1.933(18) . ?
W11 O34 1.797(18) . ?
W11 O35 1.679(17) . ?
W12 O7 1.945(16) . ?
W12 O17 1.855(17) . ?
W12 O23 2.277(15) . ?
W12 O32 1.972(18) . ?
W12 O33 1.893(16) . ?
W12 O36 1.717(19) . ?
Ge1 O4 1.722(14) . ?
Ge1 O9 1.729(14) . ?
Ge1 O14 1.713(14) . ?
Ge1 O23 1.717(15) . ?
Ni1 O2 2.10(2) . ?
Ni1 O3 2.070(17) . ?
Ni1 N8 2.07(2) . ?
Ni1 N9 2.03(2) . ?
Ni1 N11 2.05(2) . ?
Ni1 N13 2.05(3) . ?
Ni2 N1 2.079(19) . ?
Ni2 N2 2.10(2) . ?
Ni2 N3 2.06(2) . ?
Ni2 N5 2.13(2) . ?
Ni2 N6 2.08(2) . ?
Ni2 N7 2.08(2) . ?
Ni3 N4 2.06(2) 2_556 ?
Ni3 N4 2.06(2) . ?
Ni3 N10 2.08(3) 2_556 ?
Ni3 N10 2.08(3) . ?
Ni3 N12 2.08(2) . ?
Ni3 N12 2.08(2) 2_556 ?
C1 C9 1.35(4) . ?
C1 C14 1.43(3) . ?
C2 C2 1.47(5) 2_556 ?
C2 C51 1.35(3) . ?
C2 N4 1.34(3) . ?
C3 C5 1.43(3) . ?
C3 C14 1.47(3) . ?
C3 N1 1.32(3) . ?
C4 C11 1.41(3) . ?
C4 N11 1.32(3) . ?
C5 C36 1.38(4) . ?
C6 C30 1.45(4) . ?
C6 C36 1.33(3) . ?
C7 C18 1.38(4) . ?
C7 C21 1.33(3) . ?
C8 C12 1.43(3) . ?
C8 N6 1.32(3) . ?
C9 C12 1.37(3) . ?
C10 C34 1.46(4) . ?
C10 C50 1.42(4) . ?
C10 N2 1.33(3) . ?
C11 C39 1.32(4) . ?
C13 C32 1.38(4) . ?
C13 C50 1.39(4) . ?
C14 N6 1.32(3) . ?
C15 C19 1.35(4) . ?
C15 C46 1.43(4) . ?
C16 C20 1.49(4) . ?
C16 C58 1.38(5) . ?
C16 N13 1.34(4) . ?
C17 C22 1.45(4) . ?
C17 N5 1.29(3) . ?
C18 C37 1.33(4) . ?
C19 C22 1.32(4) . ?
C20 C31 1.38(4) . ?
C20 N9 1.33(4) . ?
C21 N7 1.37(3) . ?
C23 C39 1.44(4) . ?
C23 C49 1.36(4) . ?
C24 C40 1.38(4) . ?
C24 N4 1.35(3) . ?
C25 C38 1.44(4) . ?
C25 C41 1.46(5) 2_556 ?
C25 N12 1.33(4) . ?
C26 C32 1.38(4) . ?
C26 N2 1.32(3) . ?
C27 C28 1.39(4) . ?
C27 C45 1.37(4) . ?
C28 C33 1.38(4) . ?
C29 C49 1.47(4) . ?
C29 C57 1.40(4) . ?
C29 N8 1.28(3) . ?
C30 N1 1.37(3) . ?
C31 C54 1.410(19) . ?
C33 C46 1.42(4) . ?
C33 N3 1.42(3) . ?
C34 C37 1.34(3) . ?
C34 N7 1.41(3) . ?
C35 C45 1.42(4) . ?
C35 N3 1.31(3) . ?
C38 C48 1.42(5) . ?
C40 C42 1.36(4) . ?
C41 C25 1.46(5) 2_556 ?
C41 C60 1.37(5) . ?
C41 N10 1.35(5) . ?
C42 C51 1.35(4) . ?
C43 C55 1.39(4) . ?
C43 N12 1.32(4) . ?
C44 C47 1.40(4) . ?
C44 C54 1.36(4) . ?
C46 N5 1.30(3) . ?
C47 N9 1.33(4) . ?
C48 C55 1.42(4) . ?
C49 N11 1.33(3) . ?
C52 C59 1.40(4) . ?
C52 N8 1.34(4) . ?
C53 C63 1.43(5) . ?
C53 N13 1.37(4) . ?
C56 C58 1.39(5) . ?
C56 C63 1.33(5) . ?
C57 C61 1.44(5) . ?
C59 C61 1.34(4) . ?
C60 C65 1.45(6) . ?
C62 C64 1.417(19) . ?
C62 N10 1.31(5) . ?
C64 C65 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 W1 O9 168.8(6) . . ?
O8 W1 O16 98.6(7) . . ?
O8 W1 O18 103.3(7) . . ?
O8 W1 O20 101.4(7) . . ?
O8 W1 O22 101.8(7) . . ?
O16 W1 O9 72.3(6) . . ?
O18 W1 O9 86.1(6) . . ?
O18 W1 O16 158.0(6) . . ?
O20 W1 O9 71.8(5) . . ?
O20 W1 O16 85.0(6) . . ?
O20 W1 O18 92.2(7) . . ?
O22 W1 O9 84.8(6) . . ?
O22 W1 O16 89.1(6) . . ?
O22 W1 O18 84.9(7) . . ?
O22 W1 O20 156.6(7) . . ?
O6 W2 O9 73.7(5) . . ?
O6 W2 O11 89.5(7) . . ?
O6 W2 O19 159.9(7) . . ?
O11 W2 O9 85.1(6) . . ?
O11 W2 O19 86.5(7) . . ?
O16 W2 O6 86.8(6) . . ?
O16 W2 O9 73.3(6) . . ?
O16 W2 O11 158.3(6) . . ?
O16 W2 O19 89.6(7) . . ?
O19 W2 O9 86.3(6) . . ?
O41 W2 O6 97.4(7) . . ?
O41 W2 O9 169.0(6) . . ?
O41 W2 O11 101.5(7) . . ?
O41 W2 O16 100.2(7) . . ?
O41 W2 O19 102.6(8) . . ?
O6 W3 O9 73.4(5) . . ?
O6 W3 O13 158.6(6) . . ?
O13 W3 O9 85.2(6) . . ?
O20 W3 O6 86.1(6) . . ?
O20 W3 O9 71.7(5) . . ?
O20 W3 O13 88.6(7) . . ?
O20 W3 O33 155.9(6) . . ?
O26 W3 O6 99.0(7) . . ?
O26 W3 O9 169.3(8) . . ?
O26 W3 O13 102.4(8) . . ?
O26 W3 O20 100.7(8) . . ?
O26 W3 O33 103.4(8) . . ?
O33 W3 O6 90.7(7) . . ?
O33 W3 O9 84.5(6) . . ?
O33 W3 O13 85.8(7) . . ?
O15 W4 O14 84.4(6) . . ?
O15 W4 O22 83.2(6) . . ?
O15 W4 O30 158.2(7) . . ?
O15 W4 O31 88.9(7) . . ?
O22 W4 O14 84.4(6) . . ?
O22 W4 O31 157.0(7) . . ?
O24 W4 O14 172.6(7) . . ?
O24 W4 O15 100.7(8) . . ?
O24 W4 O22 101.4(8) . . ?
O24 W4 O30 101.0(8) . . ?
O24 W4 O31 101.3(8) . . ?
O30 W4 O14 74.3(6) . . ?
O30 W4 O22 90.6(6) . . ?
O30 W4 O31 88.8(6) . . ?
O31 W4 O14 73.3(6) . . ?
O12 W5 O4 169.9(7) . . ?
O12 W5 O15 102.4(8) . . ?
O12 W5 O18 102.2(8) . . ?
O12 W5 O37 100.7(8) . . ?
O12 W5 O38 100.4(8) . . ?
O15 W5 O4 85.3(6) . . ?
O15 W5 O38 157.1(7) . . ?
O18 W5 O4 85.0(6) . . ?
O18 W5 O15 83.8(7) . . ?
O18 W5 O38 88.7(8) . . ?
O37 W5 O4 72.4(6) . . ?
O37 W5 O15 90.1(7) . . ?
O37 W5 O18 157.1(7) . . ?
O37 W5 O38 88.3(8) . . ?
O38 W5 O4 72.5(6) . . ?
O10 W6 O14 86.3(6) . . ?
O10 W6 O19 87.3(7) . . ?
O10 W6 O28 88.7(7) . . ?
O10 W6 O30 159.0(6) . . ?
O19 W6 O14 85.1(6) . . ?
O19 W6 O28 156.9(7) . . ?
O28 W6 O14 72.0(5) . . ?
O30 W6 O14 72.9(5) . . ?
O30 W6 O19 88.3(6) . . ?
O30 W6 O28 87.4(7) . . ?
O39 W6 O10 100.6(8) . . ?
O39 W6 O14 171.1(8) . . ?
O39 W6 O19 100.8(8) . . ?
O39 W6 O28 102.3(7) . . ?
O39 W6 O30 100.4(8) . . ?
O5 W7 O14 84.8(6) . . ?
O5 W7 O21 86.7(7) . . ?
O5 W7 O28 158.4(6) . . ?
O5 W7 O31 88.8(7) . . ?
O21 W7 O14 86.3(6) . . ?
O28 W7 O14 73.8(5) . . ?
O28 W7 O21 89.5(7) . . ?
O28 W7 O31 87.3(7) . . ?
O31 W7 O14 73.3(6) . . ?
O31 W7 O21 159.4(6) . . ?
O40 W7 O5 101.1(8) . . ?
O40 W7 O14 172.0(9) . . ?
O40 W7 O21 99.5(9) . . ?
O40 W7 O28 100.5(8) . . ?
O40 W7 O31 101.2(9) . . ?
O10 W8 O17 155.3(7) . . ?
O10 W8 O23 85.0(6) . . ?
O10 W8 O34 85.4(7) . . ?
O11 W8 O10 87.0(6) . . ?
O11 W8 O17 86.6(7) . . ?
O11 W8 O23 83.8(6) . . ?
O11 W8 O34 152.2(7) . . ?
O17 W8 O23 70.6(6) . . ?
O17 W8 O34 89.3(7) . . ?
O27 W8 O10 101.4(8) . . ?
O27 W8 O11 102.4(7) . . ?
O27 W8 O17 103.3(8) . . ?
O27 W8 O23 171.2(7) . . ?
O27 W8 O34 105.3(8) . . ?
O34 W8 O23 68.9(6) . . ?
O1 W9 O4 168.2(8) . . ?
O1 W9 O13 101.7(8) . . ?
O1 W9 O25 97.4(8) . . ?
O1 W9 O32 101.4(9) . . ?
O1 W9 O38 100.0(8) . . ?
O13 W9 O4 87.9(6) . . ?
O13 W9 O25 160.8(7) . . ?
O13 W9 O32 88.2(7) . . ?
O13 W9 O38 90.8(8) . . ?
O25 W9 O4 73.2(6) . . ?
O32 W9 O4 85.6(6) . . ?
O32 W9 O25 87.2(7) . . ?
O32 W9 O38 158.3(7) . . ?
O38 W9 O4 72.6(6) . . ?
O38 W9 O25 86.6(8) . . ?
O3 W10 O4 171.6(6) . . ?
O3 W10 O5 100.8(7) . . ?
O3 W10 O25 101.5(8) . . ?
O3 W10 O29 101.5(7) . . ?
O3 W10 O37 101.6(8) . . ?
O5 W10 O4 83.6(5) . . ?
O25 W10 O4 74.3(6) . . ?
O25 W10 O5 157.7(7) . . ?
O25 W10 O29 89.6(7) . . ?
O25 W10 O37 90.4(7) . . ?
O29 W10 O4 85.9(6) . . ?
O29 W10 O5 85.6(7) . . ?
O37 W10 O4 71.4(7) . . ?
O37 W10 O5 85.5(7) . . ?
O37 W10 O29 156.4(7) . . ?
O7 W11 O23 74.0(6) . . ?
O7 W11 O29 86.6(7) . . ?
O21 W11 O7 158.2(7) . . ?
O21 W11 O23 85.3(6) . . ?
O21 W11 O29 85.0(7) . . ?
O29 W11 O23 85.1(6) . . ?
O34 W11 O7 92.5(7) . . ?
O34 W11 O21 87.1(8) . . ?
O34 W11 O23 71.8(6) . . ?
O34 W11 O29 156.1(7) . . ?
O35 W11 O7 101.0(8) . . ?
O35 W11 O21 100.3(8) . . ?
O35 W11 O23 172.4(8) . . ?
O35 W11 O29 100.4(8) . . ?
O35 W11 O34 103.3(8) . . ?
O7 W12 O23 73.9(6) . . ?
O7 W12 O32 88.2(7) . . ?
O17 W12 O7 90.4(7) . . ?
O17 W12 O23 73.1(6) . . ?
O17 W12 O32 158.6(7) . . ?
O17 W12 O33 88.8(7) . . ?
O32 W12 O23 86.1(6) . . ?
O33 W12 O7 159.2(7) . . ?
O33 W12 O23 86.0(6) . . ?
O33 W12 O32 85.1(7) . . ?
O36 W12 O7 98.8(8) . . ?
O36 W12 O17 100.8(9) . . ?
O36 W12 O23 170.2(7) . . ?
O36 W12 O32 100.5(9) . . ?
O36 W12 O33 101.8(8) . . ?
O4 Ge1 O9 108.5(6) . . ?
O14 Ge1 O4 108.9(7) . . ?
O14 Ge1 O9 109.3(7) . . ?
O14 Ge1 O23 109.5(7) . . ?
O23 Ge1 O4 111.3(7) . . ?
O23 Ge1 O9 109.4(7) . . ?
O3 Ni1 O2 85.8(8) . . ?
N8 Ni1 O2 92.4(9) . . ?
N8 Ni1 O3 94.0(8) . . ?
N9 Ni1 O2 92.9(9) . . ?
N9 Ni1 O3 92.1(8) . . ?
N9 Ni1 N8 172.2(10) . . ?
N9 Ni1 N11 95.0(9) . . ?
N9 Ni1 N13 78.3(11) . . ?
N11 Ni1 O2 94.7(10) . . ?
N11 Ni1 O3 172.8(8) . . ?
N11 Ni1 N8 78.8(9) . . ?
N11 Ni1 N13 93.4(10) . . ?
N13 Ni1 O2 168.5(9) . . ?
N13 Ni1 O3 87.2(9) . . ?
N13 Ni1 N8 97.2(10) . . ?
N1 Ni2 N2 93.8(8) . . ?
N1 Ni2 N5 169.9(8) . . ?
N1 Ni2 N6 78.1(8) . . ?
N1 Ni2 N7 100.5(8) . . ?
N2 Ni2 N5 94.7(8) . . ?
N3 Ni2 N1 94.1(8) . . ?
N3 Ni2 N2 168.0(7) . . ?
N3 Ni2 N5 78.5(9) . . ?
N3 Ni2 N6 98.1(8) . . ?
N3 Ni2 N7 91.5(8) . . ?
N6 Ni2 N2 92.4(8) . . ?
N6 Ni2 N5 96.0(8) . . ?
N7 Ni2 N2 78.1(8) . . ?
N7 Ni2 N5 86.7(7) . . ?
N7 Ni2 N6 170.4(9) . . ?
N4 Ni3 N4 77.6(13) 2_556 . ?
N4 Ni3 N10 169.2(11) . 2_556 ?
N4 Ni3 N10 98.9(11) . . ?
N4 Ni3 N10 169.2(11) 2_556 . ?
N4 Ni3 N10 98.9(11) 2_556 2_556 ?
N4 Ni3 N12 91.1(9) 2_556 2_556 ?
N4 Ni3 N12 91.1(9) . . ?
N4 Ni3 N12 93.9(9) . 2_556 ?
N4 Ni3 N12 93.9(9) 2_556 . ?
N10 Ni3 N10 86.3(17) 2_556 . ?
N10 Ni3 N12 96.3(12) . . ?
N10 Ni3 N12 78.9(12) 2_556 . ?
N10 Ni3 N12 96.3(12) 2_556 2_556 ?
N10 Ni3 N12 78.9(12) . 2_556 ?
N12 Ni3 N12 173.5(13) . 2_556 ?
W10 O3 Ni1 162.2(11) . . ?
W9 O4 W5 94.3(5) . . ?
W10 O4 W5 93.1(5) . . ?
W10 O4 W9 93.5(5) . . ?
Ge1 O4 W5 123.5(7) . . ?
Ge1 O4 W9 121.8(7) . . ?
Ge1 O4 W10 122.6(7) . . ?
W7 O5 W10 151.4(9) . . ?
W2 O6 W3 120.1(7) . . ?
W11 O7 W12 119.0(9) . . ?
W1 O9 W2 93.8(5) . . ?
W1 O9 W3 94.0(5) . . ?
W3 O9 W2 92.7(5) . . ?
Ge1 O9 W1 122.8(7) . . ?
Ge1 O9 W2 121.8(6) . . ?
Ge1 O9 W3 123.6(8) . . ?
W6 O10 W8 150.7(7) . . ?
W2 O11 W8 151.9(9) . . ?
W9 O13 W3 148.9(8) . . ?
W4 O14 W6 92.7(5) . . ?
W4 O14 W7 93.8(5) . . ?
W7 O14 W6 93.3(5) . . ?
Ge1 O14 W4 124.5(6) . . ?
Ge1 O14 W6 122.3(7) . . ?
Ge1 O14 W7 121.9(7) . . ?
W4 O15 W5 154.8(9) . . ?
W2 O16 W1 120.5(8) . . ?
W12 O17 W8 122.8(9) . . ?
W5 O18 W1 152.0(9) . . ?
W2 O19 W6 150.7(10) . . ?
W3 O20 W1 122.4(7) . . ?
W11 O21 W7 152.8(9) . . ?
W1 O22 W4 154.0(9) . . ?
W11 O23 W8 93.1(5) . . ?
W12 O23 W8 93.6(6) . . ?
W12 O23 W11 93.2(6) . . ?
Ge1 O23 W8 123.8(8) . . ?
Ge1 O23 W11 123.0(8) . . ?
Ge1 O23 W12 122.0(7) . . ?
W10 O25 W9 118.9(8) . . ?
W7 O28 W6 120.9(7) . . ?
W11 O29 W10 151.5(9) . . ?
W4 O30 W6 120.2(8) . . ?
W7 O31 W4 119.7(8) . . ?
W9 O32 W12 150.1(9) . . ?
W12 O33 W3 153.9(9) . . ?
W11 O34 W8 126.1(9) . . ?
W5 O37 W10 123.0(9) . . ?
W5 O38 W9 120.6(8) . . ?
C9 C1 C14 118(2) . . ?
C51 C2 C2 124.7(18) . 2_556 ?
N4 C2 C2 114.3(14) . 2_556 ?
N4 C2 C51 121(3) . . ?
C5 C3 C14 122(2) . . ?
N1 C3 C5 123(2) . . ?
N1 C3 C14 115(2) . . ?
N11 C4 C11 126(3) . . ?
C36 C5 C3 117(2) . . ?
C36 C6 C30 116(3) . . ?
C21 C7 C18 117(3) . . ?
N6 C8 C12 121(2) . . ?
C1 C9 C12 120(3) . . ?
C50 C10 C34 120(2) . . ?
N2 C10 C34 118(2) . . ?
N2 C10 C50 123(3) . . ?
C39 C11 C4 118(3) . . ?
C9 C12 C8 119(3) . . ?
C32 C13 C50 120(3) . . ?
C1 C14 C3 122(2) . . ?
N6 C14 C1 122(2) . . ?
N6 C14 C3 115(2) . . ?
C19 C15 C46 118(3) . . ?
C58 C16 C20 127(3) . . ?
N13 C16 C20 113(3) . . ?
N13 C16 C58 120(3) . . ?
N5 C17 C22 123(3) . . ?
C37 C18 C7 119(3) . . ?
C22 C19 C15 123(3) . . ?
C31 C20 C16 122(3) . . ?
N9 C20 C16 115(3) . . ?
N9 C20 C31 123(3) . . ?
C7 C21 N7 125(3) . . ?
C19 C22 C17 116(3) . . ?
C49 C23 C39 119(3) . . ?
N4 C24 C40 121(3) . . ?
C38 C25 C41 120(3) . 2_556 ?
N12 C25 C38 124(3) . . ?
N12 C25 C41 116(3) . 2_556 ?
N2 C26 C32 126(3) . . ?
C45 C27 C28 121(3) . . ?
C33 C28 C27 121(3) . . ?
C57 C29 C49 125(3) . . ?
N8 C29 C49 119(3) . . ?
N8 C29 C57 115(3) . . ?
N1 C30 C6 122(2) . . ?
C20 C31 C54 114(3) . . ?
C26 C32 C13 117(3) . . ?
C28 C33 C46 126(3) . . ?
C28 C33 N3 119(3) . . ?
C46 C33 N3 115(2) . . ?
C37 C34 C10 129(3) . . ?
C37 C34 N7 118(3) . . ?
N7 C34 C10 113(2) . . ?
N3 C35 C45 125(3) . . ?
C6 C36 C5 124(3) . . ?
C18 C37 C34 125(3) . . ?
C48 C38 C25 118(3) . . ?
C11 C39 C23 117(3) . . ?
C42 C40 C24 119(3) . . ?
C60 C41 C25 120(4) . 2_556 ?
N10 C41 C25 116(4) . 2_556 ?
N10 C41 C60 124(4) . . ?
C51 C42 C40 120(3) . . ?
N12 C43 C55 125(3) . . ?
C54 C44 C47 109(3) . . ?
C27 C45 C35 116(3) . . ?
C33 C46 C15 121(3) . . ?
N5 C46 C15 120(3) . . ?
N5 C46 C33 118(2) . . ?
N9 C47 C44 129(4) . . ?
C38 C48 C55 116(3) . . ?
C23 C49 C29 123(3) . . ?
N11 C49 C23 123(3) . . ?
N11 C49 C29 113(3) . . ?
C13 C50 C10 117(3) . . ?
C42 C51 C2 120(3) . . ?
N8 C52 C59 124(3) . . ?
N13 C53 C63 127(4) . . ?
C44 C54 C31 128(3) . . ?
C43 C55 C48 120(3) . . ?
C63 C56 C58 126(4) . . ?
C29 C57 C61 123(3) . . ?
C16 C58 C56 119(4) . . ?
C61 C59 C52 116(4) . . ?
C41 C60 C65 116(5) . . ?
C59 C61 C57 116(3) . . ?
N10 C62 C64 125(4) . . ?
C56 C63 C53 110(4) . . ?
C65 C64 C62 114(4) . . ?
C64 C65 C60 119(4) . . ?
C3 N1 Ni2 115.0(16) . . ?
C3 N1 C30 119(2) . . ?
C30 N1 Ni2 125.8(16) . . ?
C10 N2 Ni2 115.0(18) . . ?
C26 N2 Ni2 127.7(18) . . ?
C26 N2 C10 117(2) . . ?
C33 N3 Ni2 112.9(18) . . ?
C35 N3 Ni2 128.1(19) . . ?
C35 N3 C33 118(2) . . ?
C2 N4 Ni3 116.6(17) . . ?
C2 N4 C24 119(2) . . ?
C24 N4 Ni3 124(2) . . ?
C17 N5 Ni2 125.7(19) . . ?
C17 N5 C46 120(2) . . ?
C46 N5 Ni2 114.0(19) . . ?
C8 N6 Ni2 123.1(16) . . ?
C8 N6 C14 120(2) . . ?
C14 N6 Ni2 114.6(17) . . ?
C21 N7 Ni2 128.1(18) . . ?
C21 N7 C34 116(2) . . ?
C34 N7 Ni2 114.6(17) . . ?
C29 N8 Ni1 113(2) . . ?
C29 N8 C52 122(3) . . ?
C52 N8 Ni1 124(2) . . ?
C20 N9 Ni1 117(2) . . ?
C20 N9 C47 117(3) . . ?
C47 N9 Ni1 126(2) . . ?
C41 N10 Ni3 114(3) . . ?
C62 N10 Ni3 129(3) . . ?
C62 N10 C41 116(4) . . ?
C4 N11 Ni1 128.9(19) . . ?
C4 N11 C49 115(3) . . ?
C49 N11 Ni1 115(2) . . ?
C25 N12 Ni3 115(2) . . ?
C43 N12 Ni3 128(2) . . ?
C43 N12 C25 117(3) . . ?
C16 N13 Ni1 117(2) . . ?
C16 N13 C53 117(3) . . ?
C53 N13 Ni1 126(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 27.5 7.5 ?
2 0.000 0.114 0.250 114.9 28.2 ?
3 0.000 0.000 0.500 27.5 7.5 ?
4 0.000 -0.114 0.750 114.9 28.4 ?
5 0.149 0.204 0.702 18.8 5.9 ?
6 0.149 0.796 0.202 18.8 5.9 ?
7 0.151 0.154 0.184 15.4 1.3 ?
8 0.151 0.846 0.684 15.4 1.4 ?
9 0.250 0.250 0.000 37.5 0.0 ?
10 0.250 0.750 0.500 37.5 0.0 ?
11 0.351 0.296 0.298 18.8 6.2 ?
12 0.349 0.346 0.816 15.4 1.9 ?
13 0.349 0.654 0.316 15.4 1.8 ?
14 0.351 0.704 0.798 18.8 6.2 ?
15 0.500 0.386 0.750 114.9 28.4 ?
16 0.500 0.614 0.250 114.9 28.2 ?
17 0.500 0.500 0.500 27.5 7.5 ?
18 0.500 0.500 1.000 27.5 7.5 ?
19 0.649 0.296 0.202 18.8 5.9 ?
20 0.649 0.704 0.702 18.8 5.9 ?
21 0.651 0.346 0.684 15.4 1.4 ?
22 0.651 0.654 0.184 15.4 1.3 ?
23 0.750 0.250 0.500 37.5 0.0 ?
24 0.750 0.750 0.000 37.5 0.0 ?
25 0.849 0.154 0.316 15.4 1.8 ?
26 0.851 0.204 0.798 18.8 6.2 ?
27 0.851 0.796 0.298 18.8 6.2 ?
28 0.849 0.846 0.816 15.4 1.9 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
