# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005 

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Kim R Dunbar'
_publ_contact_author_address     
;
Department of Chemistry
Texas A&M University
College Station
Texas
02143
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DUNBAR@MAIL.CHEM.TAMU.EDU

_publ_section_title              
;
The step-wise assembly of an undecanuclear
heterotrimetallic cyanide cluster
;
loop_
_publ_author_name
'K. Dunbar'
'Curtis Berlinguette'

data_(Ni6Fe2Co3)(2)13ClO417H2O
_database_code_depnum_ccdc_archive 'CCDC 258474'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'(Ni6Fe2Co3)(2).13ClO4.17H2O'
;
_chemical_name_common            (Ni6Fe2Co3)(2).13ClO4.17H2O
_chemical_melting_point          ?
_chemical_formula_moiety         C108H190Cl13Co3Fe2N24Ni6O99
_chemical_formula_sum            'C108 H190 Cl13 Co3 Fe2 N24 Ni6 O99'
_chemical_formula_weight         4415.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   56.06(3)
_cell_length_b                   56.06(3)
_cell_length_c                   35.87(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     97625(138)
_cell_formula_units_Z            18
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11350
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      15.213

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             40068
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS, Bruker 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            131401
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         20.81
_reflns_number_total             11350
_reflns_number_gt                6596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SAINT V6.32 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2000)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11350
_refine_ls_number_parameters     1101
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.1197
_refine_ls_wR_factor_ref         0.3653
_refine_ls_wR_factor_gt          0.3202
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.514
_refine_ls_shift/su_max          0.393
_refine_ls_shift/su_mean         0.015

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82868(2) 0.64406(3) -0.17013(3) 0.0486(4) Uani 1 1 d . . .
Ni1 Ni 0.85601(3) 0.77251(3) -0.23638(4) 0.0798(5) Uani 1 1 d . . .
Fe1 Fe 0.83922(2) 0.72722(3) -0.11240(4) 0.0491(4) Uani 1 1 d . . .
Cl1 Cl 0.64300(5) 0.55487(6) -0.15314(9) 0.1055(13) Uani 1 1 d D . .
O1 O 0.8206(2) 0.7526(2) -0.2677(3) 0.057(3) Uiso 0.50 1 d P A -98
N1 N 0.85641(14) 0.63986(15) -0.1444(2) 0.054(2) Uani 1 1 d . . .
C1 C 0.85577(19) 0.63064(18) -0.1104(3) 0.060(3) Uani 1 1 d . . .
H1 H 0.8394 0.6247 -0.0962 0.072 Uiso 1 1 calc R . .
Co2 Co 0.74243(3) 0.6667 -0.0833 0.0473(5) Uani 1 2 d S . .
Ni2 Ni 0.93842(3) 0.80115(3) -0.11227(5) 0.0921(6) Uani 1 1 d . . .
Cl2 Cl 1.00161(7) 0.72624(10) -0.16436(10) 0.1275(16) Uani 1 1 d . . .
O2 O 0.86769(18) 0.74661(19) -0.2570(3) 0.154(3) Uani 1 1 d . A .
N2 N 0.85699(13) 0.66134(14) -0.2082(2) 0.052(2) Uani 1 1 d . . .
C2 C 0.87742(19) 0.62893(19) -0.0935(3) 0.064(3) Uani 1 1 d . . .
O3 O 0.8924(2) 0.7938(3) -0.2084(3) 0.215(8) Uani 1 1 d . A .
N3 N 0.81407(13) 0.60947(15) -0.1959(2) 0.048(2) Uani 1 1 d . . .
C3 C 0.90075(19) 0.6372(2) -0.1121(3) 0.063(3) Uani 1 1 d . . .
O4 O 0.8396(3) 0.7965(2) -0.2148(3) 0.202(5) Uani 1 1 d . A .
N4 N 0.80201(13) 0.64825(15) -0.2000(2) 0.051(2) Uani 1 1 d . . .
C4 C 0.90218(19) 0.6477(2) -0.1491(3) 0.070(3) Uani 1 1 d . . .
O5 O 0.8733(2) 0.7980(2) -0.2805(3) 0.159(5) Uani 1 1 d . A .
N5 N 0.72988(13) 0.64311(15) -0.1270(2) 0.049(2) Uani 1 1 d . . .
C5 C 0.87967(17) 0.64928(18) -0.1629(3) 0.050(3) Uani 1 1 d . . .
O6 O 0.93508(17) 0.80925(19) -0.0589(3) 0.126(4) Uani 1 1 d . . .
N6 N 0.72789(13) 0.68692(14) -0.1095(2) 0.049(2) Uani 1 1 d . . .
C6 C 0.9266(2) 0.6598(2) -0.1726(3) 0.077(4) Uani 1 1 d . . .
H6 H 0.9428 0.6605 -0.1636 0.093 Uiso 1 1 calc R . .
O7 O 0.96108(14) 0.78374(17) -0.0932(3) 0.109(3) Uani 1 1 d . . .
N7 N 0.84121(13) 0.67907(15) -0.14579(19) 0.048(2) Uani 1 1 d . . .
C7 C 0.92706(19) 0.6700(2) -0.2057(4) 0.080(4) Uani 1 1 d . . .
H7 H 0.9432 0.6762 -0.2203 0.095 Uiso 1 1 calc R . .
O8 O 0.9437(2) 0.7940(2) -0.1670(3) 0.145(5) Uani 1 1 d . . .
N8 N 0.80237(13) 0.62626(15) -0.1321(2) 0.052(2) Uani 1 1 d . . .
C8 C 0.9043(2) 0.6723(2) -0.2216(3) 0.071(4) Uani 1 1 d . . .
O9 O 0.9183(2) 0.82148(19) -0.1313(3) 0.147(5) Uani 1 1 d . . .
N9 N 0.77768(14) 0.68902(14) -0.1061(2) 0.051(2) Uani 1 1 d . A .
C9 C 0.88008(17) 0.6609(2) -0.1972(3) 0.061(3) Uani 1 1 d . . .
O10 O 0.9753(2) 0.8385(2) -0.1149(3) 0.152(5) Uani 1 1 d . . .
N10 N 0.84069(15) 0.74908(17) -0.1914(2) 0.074(3) Uani 1 1 d . A .
C10 C 0.90270(19) 0.6834(2) -0.2544(3) 0.071(4) Uani 1 1 d . . .
N11 N 0.90237(16) 0.76726(17) -0.1111(2) 0.071(3) Uani 1 1 d . A .
C11 C 0.8790(2) 0.6838(2) -0.2644(3) 0.070(4) Uani 1 1 d . . .
N12 N 0.83618(17) 0.77791(18) -0.0890(3) 0.086(3) Uani 1 1 d D . .
C12 C 0.85670(19) 0.67207(19) -0.2404(3) 0.058(3) Uani 1 1 d . . .
H12 H 0.8403 0.6718 -0.2477 0.069 Uiso 1 1 calc R . .
C13 C 0.8730(2) 0.6179(2) -0.0524(3) 0.080(4) Uani 1 1 d . . .
H13A H 0.8708 0.5994 -0.0522 0.121 Uiso 1 1 calc R . .
H13B H 0.8564 0.6170 -0.0420 0.121 Uiso 1 1 calc R . .
H13C H 0.8890 0.6303 -0.0372 0.121 Uiso 1 1 calc R . .
C14 C 0.9248(2) 0.6346(2) -0.0976(4) 0.102(4) Uani 1 1 d . . .
H14A H 0.9283 0.6405 -0.0715 0.152 Uiso 1 1 calc R . .
H14B H 0.9412 0.6462 -0.1126 0.152 Uiso 1 1 calc R . .
H14C H 0.9203 0.6153 -0.0994 0.152 Uiso 1 1 calc R . .
C15 C 0.9267(2) 0.6951(3) -0.2820(4) 0.110(5) Uani 1 1 d . . .
H15A H 0.9429 0.6962 -0.2701 0.165 Uiso 1 1 calc R . .
H15B H 0.9309 0.7136 -0.2898 0.165 Uiso 1 1 calc R . .
H15C H 0.9216 0.6831 -0.3039 0.165 Uiso 1 1 calc R . .
O16 O 0.61732(11) 0.54112(18) -0.1337(2) 0.110(4) Uani 1 1 d D . .
C16 C 0.8761(2) 0.6958(3) -0.3006(3) 0.100(5) Uani 1 1 d . . .
H16A H 0.8893 0.7156 -0.3012 0.150 Uiso 1 1 calc R . .
H16B H 0.8573 0.6928 -0.3027 0.150 Uiso 1 1 calc R . .
H16C H 0.8798 0.6869 -0.3216 0.150 Uiso 1 1 calc R . .
O17 O 0.66346(14) 0.5554(2) -0.1287(3) 0.166(5) Uani 1 1 d DU . .
C17 C 0.81812(19) 0.5881(2) -0.1910(3) 0.064(3) Uani 1 1 d . . .
H17 H 0.8301 0.5895 -0.1714 0.076 Uiso 1 1 calc R . .
O18 O 0.6420(2) 0.54002(18) -0.1857(2) 0.166(5) Uani 1 1 d DU . .
C18 C 0.8066(2) 0.5646(2) -0.2116(3) 0.068(4) Uani 1 1 d . . .
O19 O 0.65155(16) 0.58331(12) -0.1597(3) 0.122(4) Uani 1 1 d D . .
C19 C 0.7898(2) 0.5625(2) -0.2418(3) 0.072(4) Uani 1 1 d . . .
O20 O 0.97658(16) 0.7261(2) -0.1576(3) 0.137(4) Uani 1 1 d . . .
C20 C 0.7841(2) 0.5838(2) -0.2481(3) 0.066(3) Uani 1 1 d . . .
O21 O 1.00530(18) 0.7119(2) -0.1353(3) 0.149(4) Uani 1 1 d . . .
C21 C 0.79667(19) 0.6065(2) -0.2232(3) 0.059(3) Uani 1 1 d . . .
O22 O 1.0004(3) 0.7164(3) -0.2006(3) 0.193(7) Uani 1 1 d . . .
C22 C 0.7659(2) 0.5848(2) -0.2743(3) 0.071(4) Uani 1 1 d . . .
H22 H 0.7570 0.5697 -0.2911 0.085 Uiso 1 1 calc R . .
O23 O 1.0248(2) 0.7552(3) -0.1612(3) 0.224(9) Uani 1 1 d . . .
C23 C 0.76006(19) 0.6047(2) -0.2778(3) 0.066(4) Uani 1 1 d . . .
H23 H 0.7481 0.6037 -0.2972 0.079 Uiso 1 1 calc R . .
C24 C 0.77153(19) 0.6282(2) -0.2525(3) 0.062(3) Uani 1 1 d . . .
C25 C 0.79006(19) 0.6289(2) -0.2253(3) 0.059(3) Uani 1 1 d . . .
C26 C 0.76585(19) 0.6499(2) -0.2519(3) 0.061(3) Uani 1 1 d . . .
C27 C 0.77753(17) 0.6694(2) -0.2258(3) 0.060(3) Uani 1 1 d . . .
C28 C 0.79613(17) 0.66822(19) -0.1994(3) 0.053(3) Uani 1 1 d . . .
H28 H 0.8044 0.6822 -0.1810 0.063 Uiso 1 1 calc R . .
C29 C 0.8114(2) 0.5420(2) -0.2020(4) 0.104(5) Uani 1 1 d . . .
H29A H 0.8257 0.5482 -0.1827 0.157 Uiso 1 1 calc R . .
H29B H 0.8175 0.5364 -0.2242 0.157 Uiso 1 1 calc R . .
H29C H 0.7943 0.5264 -0.1925 0.157 Uiso 1 1 calc R . .
C30 C 0.7774(2) 0.5375(3) -0.2674(4) 0.105(5) Uani 1 1 d . . .
H30A H 0.7585 0.5246 -0.2595 0.157 Uiso 1 1 calc R . .
H30B H 0.7885 0.5284 -0.2661 0.157 Uiso 1 1 calc R . .
H30C H 0.7773 0.5434 -0.2931 0.157 Uiso 1 1 calc R . .
C31 C 0.7476(2) 0.6529(2) -0.2810(3) 0.082(4) Uani 1 1 d . . .
H31A H 0.7367 0.6600 -0.2689 0.122 Uiso 1 1 calc R . .
H31B H 0.7352 0.6349 -0.2922 0.122 Uiso 1 1 calc R . .
H31C H 0.7592 0.6658 -0.3004 0.122 Uiso 1 1 calc R . .
C32 C 0.77400(18) 0.6943(2) -0.2227(4) 0.084(4) Uani 1 1 d . . .
H32A H 0.7770 0.7031 -0.2472 0.126 Uiso 1 1 calc R . .
H32B H 0.7874 0.7073 -0.2048 0.126 Uiso 1 1 calc R . .
H32C H 0.7553 0.6885 -0.2141 0.126 Uiso 1 1 calc R . .
C33 C 0.73176(17) 0.62146(18) -0.1359(3) 0.050(3) Uani 1 1 d . . .
H33 H 0.7402 0.6153 -0.1183 0.060 Uiso 1 1 calc R . .
C34 C 0.72271(17) 0.60694(19) -0.1684(3) 0.053(3) Uani 1 1 d . . .
C35 C 0.70872(18) 0.6138(2) -0.1953(3) 0.058(3) Uani 1 1 d . . .
C36 C 0.70698(17) 0.63835(19) -0.1862(3) 0.055(3) Uani 1 1 d . . .
C37 C 0.71784(16) 0.65131(18) -0.1531(3) 0.048(3) Uani 1 1 d . . .
C38 C 0.69351(18) 0.6487(2) -0.2098(3) 0.058(3) Uani 1 1 d . . .
H38 H 0.6857 0.6396 -0.2327 0.069 Uiso 1 1 calc R . .
C39 C 0.69176(19) 0.6708(2) -0.2002(3) 0.064(3) Uani 1 1 d . . .
H39 H 0.6820 0.6766 -0.2159 0.076 Uiso 1 1 calc R . .
O40 O 1.0056(3) 0.7941(3) -0.1353(4) 0.187(5) Uiso 1 1 d . . .
C40 C 0.70428(17) 0.68589(18) -0.1665(3) 0.055(3) Uani 1 1 d . . .
O41 O 0.9853(4) 0.8295(4) -0.2093(7) 0.315(11) Uiso 1 1 d . . .
C41 C 0.71669(17) 0.67559(19) -0.1427(3) 0.052(3) Uani 1 1 d . . .
O42 O 0.7709(3) 0.8177(3) -0.1061(5) 0.214(6) Uiso 1 1 d . . .
C42 C 0.7041(2) 0.7096(2) -0.1554(3) 0.076(4) Uani 1 1 d . . .
O43 O 0.7902(2) 0.7589(2) -0.1642(3) 0.160(4) Uiso 1 1 d . . .
C43 C 0.71626(18) 0.7223(2) -0.1217(3) 0.068(3) Uani 1 1 d . . .
O44 O 0.8372(4) 0.8372(4) -0.2500 0.078(6) Uiso 0.50 2 d SP . .
C44 C 0.72791(18) 0.7091(2) -0.0996(3) 0.063(3) Uani 1 1 d . . .
H44 H 0.7361 0.7172 -0.0763 0.075 Uiso 1 1 calc R . .
O45 O 0.8264(4) 0.8555(4) -0.1796(6) 0.045(6) Uiso 0.25 1 d P . .
C45 C 0.72638(19) 0.58233(19) -0.1754(3) 0.063(3) Uani 1 1 d . . .
H45A H 0.7353 0.5794 -0.1538 0.094 Uiso 1 1 calc R . .
H45B H 0.7379 0.5857 -0.1975 0.094 Uiso 1 1 calc R . .
H45C H 0.7083 0.5659 -0.1794 0.094 Uiso 1 1 calc R . .
O46 O 0.89159(16) 0.73491(17) -0.1996(2) 0.096(3) Uiso 1 1 d . . .
C46 C 0.69734(18) 0.5981(2) -0.2289(3) 0.061(3) Uani 1 1 d . . .
H46A H 0.7108 0.5940 -0.2403 0.091 Uiso 1 1 calc R . .
H46B H 0.6930 0.6088 -0.2464 0.091 Uiso 1 1 calc R . .
H46C H 0.6805 0.5809 -0.2230 0.091 Uiso 1 1 calc R . .
O47 O 0.88254(17) 0.78796(18) -0.0278(3) 0.112(3) Uiso 1 1 d . . .
C47 C 0.6922(2) 0.7238(2) -0.1786(3) 0.093(4) Uani 1 1 d . . .
H47A H 0.7012 0.7284 -0.2031 0.140 Uiso 1 1 calc R . .
H47B H 0.6954 0.7406 -0.1659 0.140 Uiso 1 1 calc R . .
H47C H 0.6724 0.7114 -0.1817 0.140 Uiso 1 1 calc R . .
O48 O 0.8694(6) 0.8883(7) -0.0354(10) 0.096(11) Uiso 0.25 1 d P B -10
C48 C 0.7166(3) 0.7471(2) -0.1052(4) 0.112(5) Uani 1 1 d . . .
H48A H 0.7298 0.7637 -0.1187 0.168 Uiso 1 1 calc R . .
H48B H 0.7219 0.7488 -0.0789 0.168 Uiso 1 1 calc R . .
H48C H 0.6982 0.7450 -0.1073 0.168 Uiso 1 1 calc R . .
O49 O 0.94421(18) 0.74435(19) -0.1976(3) 0.119(3) Uiso 1 1 d . . .
C49 C 0.79214(17) 0.61818(18) -0.1041(3) 0.050(3) Uani 1 1 d . . .
O50 O 0.9811(4) 0.7494(4) -0.2520(7) 0.151(8) Uiso 0.50 1 d P C -1
C50 C 0.84288(16) 0.69839(18) -0.1323(3) 0.044(3) Uani 1 1 d . . .
O51 O 0.9808(5) 0.7801(6) -0.2553(9) 0.202(12) Uiso 0.50 1 d P D -2
C51 C 0.83936(17) 0.7395(2) -0.1624(3) 0.061(3) Uani 1 1 d . . .
O52 O 0.9716(4) 0.8625(5) -0.0276(7) 0.313(10) Uiso 1 1 d . . .
C52 C 0.87949(19) 0.75203(19) -0.1107(3) 0.053(3) Uani 1 1 d . . .
O53 O 0.9171(5) 0.8797(5) -0.0365(8) 0.277(12) Uiso 0.75 1 d P . .
C53 C 0.83640(18) 0.7583(2) -0.0959(3) 0.063(3) Uani 1 1 d . . .
C54 C 0.80057(17) 0.70362(18) -0.1106(2) 0.046(3) Uani 1 1 d . . .
O55 O 1.0000 0.6783(6) -0.2500 0.151(12) Uiso 0.50 2 d SP . .
Ni3A Ni 0.84735(6) 0.81765(7) -0.10211(10) 0.0707(7) Uani 0.33 1 d PD E -1
O11A O 0.81008(14) 0.8075(4) -0.1230(5) 0.097(2) Uani 0.33 1 d PD E -1
O12A O 0.8665(2) 0.8206(5) -0.1512(3) 0.097(2) Uani 0.33 1 d PD E -1
O13A O 0.88193(17) 0.8316(5) -0.0681(4) 0.097(2) Uani 0.33 1 d PD E -1
O14A O 0.8283(2) 0.8195(4) -0.0533(3) 0.097(2) Uani 0.33 1 d PD E -1
O15A O 0.8402(2) 0.85060(17) -0.1064(7) 0.097(2) Uani 0.33 1 d PD E -1
Ni3B Ni 0.83768(7) 0.81459(7) -0.09782(10) 0.0707(7) Uani 0.33 1 d PD E -2
O11B O 0.80853(18) 0.8108(4) -0.1339(4) 0.097(2) Uani 0.33 1 d PD E -2
O12B O 0.8568(3) 0.8178(5) -0.1470(3) 0.097(2) Uani 0.33 1 d PD E -2
O13B O 0.87925(14) 0.8301(5) -0.0860(7) 0.097(2) Uani 0.33 1 d PD E -2
O14B O 0.8367(5) 0.8232(4) -0.0416(2) 0.097(2) Uani 0.33 1 d PD E -2
O15B O 0.8603(5) 0.85698(17) -0.1074(7) 0.097(2) Uani 0.33 1 d PD E -2
Ni3C Ni 0.84565(6) 0.81813(7) -0.08797(12) 0.0707(7) Uani 0.33 1 d PD E -3
O11C O 0.80431(14) 0.8008(4) -0.0934(7) 0.097(2) Uani 0.33 1 d PD E -3
O12C O 0.8710(2) 0.8283(5) -0.1325(3) 0.097(2) Uani 0.33 1 d PD E -3
O13C O 0.88370(15) 0.8247(4) -0.0695(6) 0.097(2) Uani 0.33 1 d PD E -3
O14C O 0.8256(3) 0.8180(4) -0.0393(3) 0.097(2) Uani 0.33 1 d PD E -3
O15C O 0.8582(5) 0.85970(18) -0.0953(7) 0.097(2) Uani 0.33 1 d PD E -3
Cl3A Cl 0.82194(8) 0.71893(8) -0.35809(12) 0.1162(17) Uiso 0.50 1 d PD F -4
O24A O 0.79850(11) 0.70466(15) -0.33473(18) 0.144(2) Uiso 0.50 1 d PD F -4
O25A O 0.84074(14) 0.74473(12) -0.3427(2) 0.144(2) Uiso 0.50 1 d PD F -4
O26A O 0.83532(13) 0.70272(13) -0.3612(3) 0.144(2) Uiso 0.50 1 d PD F -4
O27A O 0.81364(16) 0.72181(18) -0.39441(18) 0.144(2) Uiso 0.50 1 d PD F -4
Cl3B Cl 0.81798(8) 0.71393(8) -0.34060(12) 0.1162(17) Uiso 0.50 1 d PD G -5
O24B O 0.81972(14) 0.70613(15) -0.30314(15) 0.144(2) Uiso 0.50 1 d PD G -5
O25B O 0.78972(10) 0.69920(15) -0.3524(2) 0.144(2) Uiso 0.50 1 d PD G -5
O26B O 0.83385(13) 0.70656(15) -0.3646(2) 0.144(2) Uiso 0.50 1 d PD G -5
O27B O 0.82830(17) 0.74270(12) -0.3429(3) 0.144(2) Uiso 0.50 1 d PD G -5
Cl4A Cl 0.85519(9) 0.81883(9) 0.05926(13) 0.193(3) Uiso 0.50 1 d PD H -7
O28A O 0.87646(14) 0.84432(12) 0.0757(2) 0.234(5) Uiso 0.50 1 d PD H -7
O29A O 0.83844(12) 0.82477(15) 0.0339(2) 0.234(5) Uiso 0.50 1 d PD H -7
O30A O 0.86760(14) 0.80542(15) 0.0388(3) 0.234(5) Uiso 0.50 1 d PD H -7
O31A O 0.83758(17) 0.80054(17) 0.0887(2) 0.234(5) Uiso 0.50 1 d PD H -7
Cl4B Cl 0.86496(9) 0.82734(9) 0.04218(13) 0.193(3) Uiso 0.50 1 d PD I -6
O28B O 0.88807(12) 0.84697(14) 0.0634(2) 0.234(5) Uiso 0.50 1 d PD I -6
O30B O 0.86669(14) 0.80302(12) 0.0364(3) 0.234(5) Uiso 0.50 1 d PD I -6
O31B O 0.83992(12) 0.82016(18) 0.0621(2) 0.234(5) Uiso 0.50 1 d PD I -6
O29B O 0.86435(19) 0.83916(18) 0.0070(2) 0.234(5) Uiso 0.50 1 d PD I -6
Cl5A Cl 0.75659(9) 0.75659(9) -0.25000(13) 0.296(3) Uiso 1 2 d SD J -9
O32A O 0.78336(9) 0.76219(9) -0.27134(17) 0.288(7) Uiso 0.50 1 d PD J -9
O33A O 0.73266(14) 0.74844(11) -0.27870(16) 0.288(7) Uiso 0.50 1 d PD J -9
Cl5B Cl 0.75682(9) 0.75683(9) -0.25000(13) 0.296(3) Uiso 1 2 d SD K -8
O32B O 0.73205(10) 0.75041(9) -0.27441(16) 0.288(7) Uiso 0.50 1 d PD K -8
O33B O 0.78159(13) 0.76360(10) -0.27484(18) 0.288(7) Uiso 0.50 1 d PD K -8
Cl6A Cl 0.93825(9) 0.79280(9) -0.30073(13) 0.159(3) Uiso 0.50 1 d PD L -11
O36A O 0.95634(14) 0.81433(13) -0.32399(19) 0.235(5) Uiso 0.50 1 d PD L -11
O37A O 0.94359(13) 0.77105(12) -0.3043(3) 0.235(5) Uiso 0.50 1 d PD L -11
O38A O 0.94245(18) 0.80185(18) -0.26389(17) 0.235(5) Uiso 0.50 1 d PD L -11
O39A O 0.91125(12) 0.78402(18) -0.3113(3) 0.235(5) Uiso 0.50 1 d PD L -11
Cl6B Cl 0.93949(9) 0.77819(9) -0.29344(13) 0.159(3) Uiso 0.50 1 d PD M -10
O36B O 0.96450(13) 0.80648(12) -0.2932(2) 0.235(5) Uiso 0.50 1 d PD M -10
O37B O 0.94497(14) 0.75962(13) -0.3177(2) 0.235(5) Uiso 0.50 1 d PD M -10
O38B O 0.93345(17) 0.76713(18) -0.25442(17) 0.235(5) Uiso 0.50 1 d PD M -10
O39B O 0.91531(13) 0.77965(17) -0.3085(3) 0.235(5) Uiso 0.50 1 d PD M -10
Cl92 Cl 0.8723(8) 0.9150(8) -0.0238(12) 0.306(19) Uiso 0.25 1 d P B -10
O90 O 0.9087(9) 0.8840(9) -0.1709(14) 0.158(18) Uiso 0.25 1 d P . .
O91 O 0.8601(9) 0.9042(10) -0.1525(13) 0.153(17) Uiso 0.25 1 d P N -10
O95 O 0.8610(11) 0.9453(11) -0.1406(16) 0.19(2) Uiso 0.25 1 d P O -10
O93 O 0.8772(12) 0.9321(13) -0.0792(19) 0.22(3) Uiso 0.25 1 d P P -10
O96 O 0.9561(10) 0.8770(10) -0.1504(15) 0.18(2) Uiso 0.25 1 d P Q -96
O97 O 0.9271(9) 0.8536(9) -0.2399(14) 0.155(17) Uiso 0.25 1 d P R -97
O94 O 0.8658(15) 0.9242(16) -0.145(2) 0.25(3) Uiso 0.25 1 d P S -94
O98 O 0.9677(6) 0.8677(6) -3.9467(8) 0.181(11) Uiso 0.50 1 d P T -98
Cl87 Cl 1.0000 0.8991(7) -0.2500 0.389(19) Uiso 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0447(6) 0.0641(7) 0.0463(8) 0.0063(6) 0.0024(6) 0.0342(5)
Ni1 0.0879(9) 0.0916(9) 0.0670(9) 0.0312(7) 0.0178(8) 0.0502(7)
Fe1 0.0443(6) 0.0526(7) 0.0520(8) 0.0110(6) 0.0082(6) 0.0254(5)
Cl1 0.0663(17) 0.103(2) 0.140(3) 0.032(2) 0.0181(19) 0.0371(16)
N1 0.064(4) 0.067(4) 0.050(5) 0.003(4) -0.005(4) 0.046(3)
C1 0.061(5) 0.057(5) 0.068(7) -0.003(5) -0.005(5) 0.035(4)
Co2 0.0398(7) 0.0558(12) 0.0517(11) 0.0112(9) 0.0056(5) 0.0279(6)
Ni2 0.0622(9) 0.0800(10) 0.1024(12) 0.0113(9) 0.0114(9) 0.0117(8)
Cl2 0.0726(18) 0.216(4) 0.082(2) 0.001(2) 0.0180(18) 0.064(2)
O2 0.245(6) 0.213(6) 0.117(7) 0.028(5) 0.049(6) 0.199(5)
N2 0.048(3) 0.067(4) 0.062(5) -0.004(4) 0.002(4) 0.045(3)
C2 0.056(5) 0.058(5) 0.089(8) -0.005(5) -0.006(6) 0.036(4)
O3 0.091(7) 0.283(15) 0.117(8) 0.078(9) 0.007(6) -0.023(9)
N3 0.042(3) 0.064(4) 0.048(5) 0.006(4) 0.004(3) 0.034(3)
C3 0.061(5) 0.064(6) 0.071(7) 0.003(5) -0.011(5) 0.036(4)
O4 0.397(11) 0.189(7) 0.125(9) 0.009(6) -0.013(9) 0.226(7)
N4 0.048(4) 0.074(4) 0.046(5) 0.008(4) -0.005(3) 0.041(3)
C4 0.057(5) 0.069(6) 0.096(8) -0.008(6) 0.020(6) 0.040(4)
O5 0.152(8) 0.185(9) 0.102(7) 0.089(6) 0.047(6) 0.055(7)
N5 0.045(3) 0.062(4) 0.051(5) 0.009(4) 0.005(4) 0.034(3)
C5 0.049(5) 0.066(5) 0.045(6) 0.003(4) 0.011(4) 0.036(4)
O6 0.072(5) 0.106(7) 0.154(8) -0.026(6) 0.010(6) 0.011(5)
N6 0.043(3) 0.048(4) 0.064(5) 0.011(4) 0.004(4) 0.028(3)
C6 0.058(5) 0.091(7) 0.098(9) 0.004(6) -0.002(6) 0.048(5)
O7 0.046(4) 0.100(6) 0.157(8) -0.014(6) -0.001(5) 0.019(4)
N7 0.040(4) 0.066(4) 0.037(4) 0.014(4) 0.000(3) 0.026(3)
C7 0.036(5) 0.093(7) 0.110(9) -0.011(7) 0.020(6) 0.033(5)
O8 0.131(8) 0.104(7) 0.108(7) 0.006(6) 0.014(6) -0.009(6)
N8 0.048(4) 0.063(4) 0.052(5) 0.017(4) 0.006(4) 0.033(3)
C8 0.059(6) 0.076(6) 0.080(8) 0.006(6) 0.011(6) 0.035(5)
O9 0.114(7) 0.090(6) 0.209(11) 0.057(7) 0.016(7) 0.030(5)
N9 0.052(4) 0.058(4) 0.054(5) 0.017(4) 0.010(4) 0.036(3)
C9 0.038(5) 0.073(6) 0.075(7) -0.021(5) 0.014(5) 0.029(4)
O10 0.094(7) 0.097(7) 0.191(10) -0.004(7) 0.042(7) -0.007(6)
N10 0.066(4) 0.102(5) 0.065(5) 0.046(4) 0.011(4) 0.050(4)
C10 0.039(5) 0.081(7) 0.090(8) 0.016(6) 0.015(6) 0.028(5)
N11 0.048(5) 0.064(5) 0.077(6) 0.007(5) -0.009(4) 0.010(4)
C11 0.084(6) 0.068(6) 0.056(7) 0.021(5) 0.040(6) 0.037(5)
N12 0.081(5) 0.073(5) 0.108(8) 0.008(5) 0.024(5) 0.043(4)
C12 0.060(5) 0.075(6) 0.051(6) -0.001(5) -0.002(5) 0.044(4)
C13 0.093(6) 0.078(6) 0.081(8) 0.005(6) -0.029(6) 0.051(5)
C14 0.105(7) 0.112(8) 0.120(10) -0.014(7) -0.043(7) 0.077(6)
C15 0.089(7) 0.149(10) 0.097(9) 0.017(8) 0.045(7) 0.063(7)
O16 0.049(4) 0.120(7) 0.122(7) 0.033(5) 0.024(5) 0.014(4)
C16 0.094(7) 0.155(10) 0.068(8) 0.039(7) 0.031(6) 0.075(7)
O17 0.093(6) 0.144(8) 0.248(12) 0.059(8) 0.004(7) 0.049(5)
C17 0.055(5) 0.088(7) 0.052(6) 0.004(5) 0.006(5) 0.039(5)
O18 0.206(9) 0.108(7) 0.140(8) -0.014(6) 0.076(7) 0.045(6)
C18 0.061(6) 0.054(6) 0.085(8) -0.006(6) -0.018(6) 0.026(5)
O19 0.077(5) 0.091(6) 0.174(9) 0.032(6) 0.025(6) 0.024(5)
C19 0.071(6) 0.061(6) 0.087(8) -0.008(6) 0.011(6) 0.035(5)
O20 0.066(4) 0.236(9) 0.117(7) 0.050(7) 0.021(5) 0.081(5)
C20 0.059(6) 0.079(7) 0.056(7) -0.004(5) -0.006(5) 0.031(5)
O21 0.123(6) 0.242(9) 0.124(8) -0.002(7) 0.009(6) 0.123(6)
C21 0.057(5) 0.067(6) 0.055(6) 0.021(5) 0.024(5) 0.034(4)
O22 0.172(10) 0.219(12) 0.093(7) -0.054(8) 0.033(7) 0.026(9)
C22 0.057(6) 0.087(7) 0.059(7) -0.005(6) -0.007(5) 0.029(5)
O23 0.088(7) 0.325(18) 0.126(9) -0.048(11) 0.017(7) 0.003(10)
C23 0.044(5) 0.091(7) 0.047(6) 0.013(6) -0.008(5) 0.023(5)
C24 0.046(5) 0.076(6) 0.058(7) 0.025(5) 0.021(5) 0.026(5)
C25 0.051(5) 0.082(7) 0.034(6) 0.005(5) -0.005(5) 0.025(5)
C26 0.039(5) 0.070(6) 0.050(6) 0.018(5) -0.003(5) 0.009(5)
C27 0.048(4) 0.079(5) 0.071(7) 0.036(5) 0.016(5) 0.047(4)
C28 0.043(5) 0.060(6) 0.051(6) 0.018(5) 0.009(5) 0.022(4)
C29 0.097(8) 0.097(8) 0.131(12) -0.012(8) -0.004(8) 0.057(6)
C30 0.098(7) 0.121(9) 0.110(10) -0.051(8) -0.029(7) 0.065(6)
C31 0.068(6) 0.095(7) 0.069(7) 0.046(6) -0.006(6) 0.031(6)
C32 0.047(5) 0.113(7) 0.113(10) -0.005(7) -0.015(6) 0.055(5)
C33 0.039(4) 0.053(5) 0.063(6) 0.006(5) -0.002(5) 0.026(4)
C34 0.035(4) 0.055(5) 0.065(7) 0.002(5) -0.005(5) 0.020(4)
C35 0.049(5) 0.063(6) 0.052(6) 0.034(5) 0.020(5) 0.020(5)
C36 0.031(5) 0.054(5) 0.069(7) 0.026(5) 0.004(5) 0.012(4)
C37 0.036(4) 0.050(5) 0.057(6) 0.008(5) 0.004(5) 0.021(4)
C38 0.038(5) 0.064(6) 0.059(6) 0.009(5) 0.001(5) 0.016(5)
C39 0.048(5) 0.074(6) 0.063(7) 0.012(5) -0.017(5) 0.027(5)
C40 0.052(4) 0.060(5) 0.074(7) 0.017(5) 0.012(5) 0.042(4)
C41 0.035(5) 0.052(5) 0.061(6) 0.019(5) 0.015(5) 0.016(4)
C42 0.048(5) 0.104(8) 0.076(8) 0.029(6) 0.005(5) 0.037(5)
C43 0.057(5) 0.077(6) 0.085(8) 0.015(6) 0.009(6) 0.045(4)
C44 0.057(5) 0.073(6) 0.066(7) -0.001(5) -0.007(5) 0.039(5)
C45 0.073(5) 0.070(6) 0.056(6) -0.005(5) -0.021(5) 0.044(5)
C46 0.041(5) 0.060(6) 0.061(7) -0.003(5) 0.005(5) 0.010(5)
C47 0.089(6) 0.127(8) 0.102(9) 0.019(7) -0.007(7) 0.083(5)
C48 0.170(9) 0.102(7) 0.105(10) 0.009(7) -0.007(9) 0.099(7)
C49 0.047(5) 0.045(5) 0.067(7) -0.004(5) -0.014(5) 0.028(4)
C50 0.033(4) 0.053(5) 0.050(6) 0.008(4) -0.003(4) 0.024(4)
C51 0.043(5) 0.065(6) 0.084(8) 0.009(5) -0.006(5) 0.034(4)
C52 0.068(5) 0.049(5) 0.046(6) 0.010(4) -0.001(5) 0.032(4)
C53 0.040(5) 0.069(6) 0.083(8) 0.004(6) 0.007(5) 0.028(4)
C54 0.045(5) 0.051(5) 0.040(5) 0.007(4) 0.001(4) 0.023(4)
Ni3A 0.0893(12) 0.0755(9) 0.0657(16) -0.0032(9) -0.0016(12) 0.0551(8)
O11A 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O12A 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O13A 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O14A 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O15A 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
Ni3B 0.0893(12) 0.0755(9) 0.0657(16) -0.0032(9) -0.0016(12) 0.0551(8)
O11B 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O12B 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O13B 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O14B 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O15B 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
Ni3C 0.0893(12) 0.0755(9) 0.0657(16) -0.0032(9) -0.0016(12) 0.0551(8)
O11C 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O12C 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O13C 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O14C 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(3)
O15C 0.102(3) 0.079(3) 0.109(5) 0.000(3) -0.002(4) 0.044(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
Co1 N8 1.888(7) . ?
Co1 N1 1.920(8) . ?
Co1 N7 1.931(8) . ?
Co1 N3 1.923(7) . ?
Co1 N2 1.944(7) . ?
Co1 N4 1.946(8) . ?
Ni1 N10 1.985(8) . ?
Ni1 O2 2.009(10) . ?
Ni1 O5 2.025(9) . ?
Ni1 O3 2.039(11) . ?
Ni1 O1 2.060(12) . ?
Ni1 O4 2.119(13) . ?
Fe1 C50 1.871(10) . ?
Fe1 C54 1.893(8) . ?
Fe1 C51 1.921(12) . ?
Fe1 C53 1.919(12) . ?
Fe1 C49 1.926(10) 10_564 ?
Fe1 C52 1.973(9) . ?
Cl1 O18 1.419(7) . ?
Cl1 O16 1.430(6) . ?
Cl1 O17 1.432(7) . ?
Cl1 O19 1.436(6) . ?
N1 C1 1.320(12) . ?
N1 C5 1.316(11) . ?
C1 C2 1.402(15) . ?
Co2 N9 1.916(7) 10_564 ?
Co2 N9 1.916(7) . ?
Co2 N5 1.939(7) 10_564 ?
Co2 N5 1.939(7) . ?
Co2 N6 1.939(8) . ?
Co2 N6 1.939(8) 10_564 ?
Ni2 N11 1.964(7) . ?
Ni2 O6 1.998(10) . ?
Ni2 O8 2.053(11) . ?
Ni2 O9 2.079(12) . ?
Ni2 O10 2.081(9) . ?
Ni2 O7 2.067(10) . ?
Cl2 O21 1.394(13) . ?
Cl2 O22 1.399(11) . ?
Cl2 O20 1.420(10) . ?
Cl2 O23 1.492(14) . ?
N2 C12 1.306(12) . ?
N2 C9 1.366(12) . ?
C2 C3 1.328(14) . ?
C2 C13 1.571(15) . ?
N3 C17 1.337(14) . ?
N3 C21 1.333(12) . ?
C3 C4 1.437(15) . ?
C3 C14 1.517(16) . ?
N4 C28 1.316(13) . ?
N4 C25 1.315(12) . ?
C4 C5 1.401(14) . ?
C4 C6 1.453(14) . ?
N5 C33 1.310(12) . ?
N5 C37 1.362(12) . ?
C5 C9 1.385(14) . ?
N6 C44 1.293(13) . ?
N6 C41 1.346(12) . ?
C6 C7 1.311(16) . ?
N7 C50 1.146(12) . ?
C7 C8 1.461(16) . ?
N8 C49 1.132(11) . ?
C8 C10 1.354(16) . ?
C8 C9 1.466(13) . ?
N9 C54 1.136(10) . ?
N10 C51 1.153(13) . ?
C10 C11 1.388(16) . ?
C10 C15 1.530(15) . ?
N11 C52 1.131(11) . ?
C11 C12 1.384(13) . ?
C11 C16 1.510(16) . ?
N12 C53 1.134(14) . ?
N12 Ni3B 2.040(11) . ?
N12 Ni3C 2.042(10) . ?
N12 Ni3A 2.045(10) . ?
C17 C18 1.360(14) . ?
C18 C19 1.404(16) . ?
C18 C29 1.457(18) . ?
C19 C20 1.399(16) . ?
C19 C30 1.522(15) . ?
C20 C22 1.408(15) . ?
C20 C21 1.423(14) . ?
C21 C25 1.475(16) . ?
C22 C23 1.315(17) . ?
C23 C24 1.462(14) . ?
C24 C26 1.400(16) . ?
C24 C25 1.411(14) . ?
C26 C27 1.337(14) . ?
C26 C31 1.528(15) . ?
C27 C28 1.434(13) . ?
C27 C32 1.507(16) . ?
C33 C34 1.364(13) . ?
C34 C35 1.413(14) . ?
C34 C45 1.514(15) . ?
C35 C36 1.466(15) . ?
C35 C46 1.439(13) . ?
C36 C37 1.366(13) . ?
C36 C38 1.434(15) . ?
C37 C41 1.444(14) . ?
C38 C39 1.337(15) . ?
C39 C40 1.442(14) . ?
C40 C42 1.395(16) . ?
C40 C41 1.396(14) . ?
C42 C43 1.394(15) . ?
C42 C47 1.512(16) . ?
C43 C44 1.445(16) . ?
C43 C48 1.504(17) . ?
O48 Cl92 1.48(5) . ?
C49 Fe1 1.926(10) 10_564 ?
O52 Cl92 2.19(5) 21_655 ?
Ni3A O11A 2.016(8) . ?
Ni3A O12A 2.025(8) . ?
Ni3A O14A 2.081(8) . ?
Ni3A O13A 2.084(8) . ?
Ni3A O15A 2.083(9) . ?
Ni3B O11B 2.012(8) . ?
Ni3B O12B 2.023(8) . ?
Ni3B O14B 2.080(8) . ?
Ni3B O13B 2.084(8) . ?
Ni3B O15B 2.088(8) . ?
Ni3C O12C 2.022(8) . ?
Ni3C O11C 2.025(7) . ?
Ni3C O14C 2.076(9) . ?
Ni3C O13C 2.083(8) . ?
Ni3C O15C 2.087(9) . ?
Cl3A O25A 1.409(6) . ?
Cl3A O27A 1.419(7) . ?
Cl3A O24A 1.420(6) . ?
Cl3A O26A 1.443(7) . ?
Cl3B O27B 1.418(6) . ?
Cl3B O24B 1.431(6) . ?
Cl3B O25B 1.436(6) . ?
Cl3B O26B 1.439(7) . ?
Cl4A O30A 1.453(7) . ?
Cl4A O28A 1.452(6) . ?
Cl4A O31A 1.459(7) . ?
Cl4A O29A 1.460(7) . ?
Cl4B O28B 1.430(6) . ?
Cl4B O30B 1.430(7) . ?
Cl4B O29B 1.435(7) . ?
Cl4B O31B 1.442(7) . ?
Cl5A O33A 1.567(7) . ?
Cl5A O32A 1.570(7) . ?
Cl5B O32B 1.525(7) . ?
Cl5B O33B 1.529(7) . ?
Cl6A O39A 1.390(6) . ?
Cl6A O38A 1.393(7) . ?
Cl6A O36A 1.399(6) . ?
Cl6A O37A 1.399(7) . ?
Cl6B O38B 1.499(7) . ?
Cl6B O39B 1.499(7) . ?
Cl6B O37B 1.501(7) . ?
Cl6B O36B 1.503(6) . ?
Cl92 O52 2.19(5) 20_565 ?

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
N8 Co1 N1 93.1(3) . . ?
N8 Co1 N7 90.1(3) . . ?
N1 Co1 N7 90.1(3) . . ?
N8 Co1 N3 89.3(3) . . ?
N1 Co1 N3 94.0(3) . . ?
N7 Co1 N3 175.9(3) . . ?
N8 Co1 N2 176.5(4) . . ?
N1 Co1 N2 83.6(3) . . ?
N7 Co1 N2 91.1(3) . . ?
N3 Co1 N2 89.7(3) . . ?
N8 Co1 N4 91.0(3) . . ?
N1 Co1 N4 175.3(3) . . ?
N7 Co1 N4 92.1(3) . . ?
N3 Co1 N4 83.8(3) . . ?
N2 Co1 N4 92.2(3) . . ?
N10 Ni1 O2 90.6(4) . . ?
N10 Ni1 O5 176.9(4) . . ?
O2 Ni1 O5 90.5(5) . . ?
N10 Ni1 O3 87.9(4) . . ?
O2 Ni1 O3 90.7(6) . . ?
O5 Ni1 O3 89.2(4) . . ?
N10 Ni1 O1 96.0(4) . . ?
O2 Ni1 O1 89.0(5) . . ?
O5 Ni1 O1 86.9(5) . . ?
O3 Ni1 O1 176.1(5) . . ?
N10 Ni1 O4 86.6(4) . . ?
O2 Ni1 O4 174.2(4) . . ?
O5 Ni1 O4 92.6(5) . . ?
O3 Ni1 O4 94.3(6) . . ?
O1 Ni1 O4 86.2(5) . . ?
C50 Fe1 C54 89.5(4) . . ?
C50 Fe1 C51 88.3(4) . . ?
C54 Fe1 C51 94.6(4) . . ?
C50 Fe1 C53 175.2(4) . . ?
C54 Fe1 C53 92.2(4) . . ?
C51 Fe1 C53 87.1(5) . . ?
C50 Fe1 C49 90.6(4) . 10_564 ?
C54 Fe1 C49 87.5(4) . 10_564 ?
C51 Fe1 C49 177.6(4) . 10_564 ?
C53 Fe1 C49 94.0(4) . 10_564 ?
C50 Fe1 C52 92.3(4) . . ?
C54 Fe1 C52 176.3(4) . . ?
C51 Fe1 C52 88.7(4) . . ?
C53 Fe1 C52 86.3(4) . . ?
C49 Fe1 C52 89.2(4) 10_564 . ?
O18 Cl1 O16 110.7(6) . . ?
O18 Cl1 O17 108.1(8) . . ?
O16 Cl1 O17 107.0(5) . . ?
O18 Cl1 O19 114.1(6) . . ?
O16 Cl1 O19 111.5(6) . . ?
O17 Cl1 O19 104.9(6) . . ?
C1 N1 C5 116.9(8) . . ?
C1 N1 Co1 128.8(7) . . ?
C5 N1 Co1 114.1(6) . . ?
N1 C1 C2 124.8(9) . . ?
N9 Co2 N9 90.4(5) 10_564 . ?
N9 Co2 N5 90.3(3) 10_564 10_564 ?
N9 Co2 N5 91.5(3) . 10_564 ?
N9 Co2 N5 91.5(3) 10_564 . ?
N9 Co2 N5 90.3(3) . . ?
N5 Co2 N5 177.4(5) 10_564 . ?
N9 Co2 N6 175.2(3) 10_564 . ?
N9 Co2 N6 90.5(3) . . ?
N5 Co2 N6 94.4(3) 10_564 . ?
N5 Co2 N6 83.8(3) . . ?
N9 Co2 N6 90.5(3) 10_564 10_564 ?
N9 Co2 N6 175.2(3) . 10_564 ?
N5 Co2 N6 83.8(3) 10_564 10_564 ?
N5 Co2 N6 94.4(3) . 10_564 ?
N6 Co2 N6 89.1(4) . 10_564 ?
N11 Ni2 O6 91.8(3) . . ?
N11 Ni2 O8 90.6(4) . . ?
O6 Ni2 O8 177.5(4) . . ?
N11 Ni2 O9 87.7(4) . . ?
O6 Ni2 O9 92.9(5) . . ?
O8 Ni2 O9 88.0(5) . . ?
N11 Ni2 O10 176.1(5) . . ?
O6 Ni2 O10 88.5(4) . . ?
O8 Ni2 O10 89.2(4) . . ?
O9 Ni2 O10 88.4(4) . . ?
N11 Ni2 O7 96.6(4) . . ?
O6 Ni2 O7 86.6(4) . . ?
O8 Ni2 O7 92.3(5) . . ?
O9 Ni2 O7 175.7(3) . . ?
O10 Ni2 O7 87.4(4) . . ?
O21 Cl2 O22 117.2(9) . . ?
O21 Cl2 O20 107.5(6) . . ?
O22 Cl2 O20 107.5(8) . . ?
O21 Cl2 O23 105.7(8) . . ?
O22 Cl2 O23 110.2(7) . . ?
O20 Cl2 O23 108.4(9) . . ?
C12 N2 C9 119.6(8) . . ?
C12 N2 Co1 130.9(6) . . ?
C9 N2 Co1 109.5(6) . . ?
C3 C2 C1 119.6(10) . . ?
C3 C2 C13 122.9(10) . . ?
C1 C2 C13 117.4(9) . . ?
C17 N3 C21 115.3(8) . . ?
C17 N3 Co1 131.5(6) . . ?
C21 N3 Co1 113.2(7) . . ?
C2 C3 C4 116.8(10) . . ?
C2 C3 C14 124.1(10) . . ?
C4 C3 C14 119.0(10) . . ?
C28 N4 C25 118.3(9) . . ?
C28 N4 Co1 128.9(6) . . ?
C25 N4 Co1 112.7(7) . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 C6 125.0(10) . . ?
C5 C4 C6 115.6(10) . . ?
C33 N5 C37 115.3(8) . . ?
C33 N5 Co2 131.2(7) . . ?
C37 N5 Co2 113.5(6) . . ?
N1 C5 C9 114.7(9) . . ?
N1 C5 C4 122.7(9) . . ?
C9 C5 C4 122.7(9) . . ?
C44 N6 C41 118.2(9) . . ?
C44 N6 Co2 129.1(7) . . ?
C41 N6 Co2 112.7(7) . . ?
C7 C6 C4 122.6(10) . . ?
C50 N7 Co1 165.3(7) . . ?
C6 C7 C8 124.2(10) . . ?
C49 N8 Co1 163.4(7) . . ?
C10 C8 C9 117.3(10) . . ?
C10 C8 C7 129.9(10) . . ?
C9 C8 C7 112.8(10) . . ?
C54 N9 Co2 162.8(7) . . ?
N2 C9 C5 118.0(8) . . ?
N2 C9 C8 120.0(10) . . ?
C5 C9 C8 122.0(10) . . ?
C51 N10 Ni1 161.0(7) . . ?
C8 C10 C11 121.1(10) . . ?
C8 C10 C15 120.9(11) . . ?
C11 C10 C15 118.0(11) . . ?
C52 N11 Ni2 163.9(10) . . ?
C10 C11 C12 118.4(10) . . ?
C10 C11 C16 123.2(9) . . ?
C12 C11 C16 118.4(10) . . ?
C53 N12 Ni3B 158.2(10) . . ?
C53 N12 Ni3C 162.2(9) . . ?
Ni3B N12 Ni3C 14.78(17) . . ?
C53 N12 Ni3A 149.3(9) . . ?
Ni3B N12 Ni3A 14.18(16) . . ?
Ni3C N12 Ni3A 14.61(18) . . ?
N2 C12 C11 123.6(10) . . ?
N3 C17 C18 126.1(10) . . ?
C17 C18 C19 118.0(11) . . ?
C17 C18 C29 120.7(11) . . ?
C19 C18 C29 121.3(10) . . ?
C20 C19 C18 119.2(10) . . ?
C20 C19 C30 119.4(11) . . ?
C18 C19 C30 121.3(11) . . ?
C19 C20 C22 128.5(10) . . ?
C19 C20 C21 116.0(10) . . ?
C22 C20 C21 115.4(11) . . ?
N3 C21 C20 125.3(10) . . ?
N3 C21 C25 114.3(9) . . ?
C20 C21 C25 120.4(9) . . ?
C23 C22 C20 126.0(10) . . ?
C22 C23 C24 121.7(10) . . ?
C26 C24 C25 116.9(10) . . ?
C26 C24 C23 127.2(10) . . ?
C25 C24 C23 115.9(11) . . ?
N4 C25 C24 124.2(11) . . ?
N4 C25 C21 115.2(9) . . ?
C24 C25 C21 120.6(9) . . ?
C27 C26 C24 119.2(10) . . ?
C27 C26 C31 117.9(11) . . ?
C24 C26 C31 122.8(10) . . ?
C26 C27 C28 119.7(10) . . ?
C26 C27 C32 124.8(10) . . ?
C28 C27 C32 115.4(9) . . ?
N4 C28 C27 121.7(9) . . ?
N5 C33 C34 125.7(10) . . ?
C33 C34 C35 120.8(10) . . ?
C33 C34 C45 120.4(9) . . ?
C35 C34 C45 118.7(9) . . ?
C34 C35 C36 114.2(9) . . ?
C34 C35 C46 123.0(10) . . ?
C36 C35 C46 122.8(10) . . ?
C37 C36 C38 118.9(10) . . ?
C37 C36 C35 118.1(9) . . ?
C38 C36 C35 122.9(9) . . ?
N5 C37 C36 125.7(10) . . ?
N5 C37 C41 113.7(8) . . ?
C36 C37 C41 120.6(9) . . ?
C39 C38 C36 121.2(10) . . ?
C38 C39 C40 121.5(10) . . ?
C42 C40 C39 124.5(10) . . ?
C42 C40 C41 117.7(9) . . ?
C39 C40 C41 117.8(9) . . ?
N6 C41 C37 116.3(9) . . ?
N6 C41 C40 123.8(10) . . ?
C37 C41 C40 119.8(9) . . ?
C43 C42 C40 119.7(11) . . ?
C43 C42 C47 116.2(11) . . ?
C40 C42 C47 124.0(10) . . ?
C42 C43 C44 116.6(11) . . ?
C42 C43 C48 126.0(11) . . ?
C44 C43 C48 117.2(10) . . ?
N6 C44 C43 123.9(10) . . ?
N8 C49 Fe1 173.8(8) . 10_564 ?
N7 C50 Fe1 170.2(7) . . ?
N10 C51 Fe1 174.4(9) . . ?
N11 C52 Fe1 176.0(10) . . ?
N12 C53 Fe1 173.7(10) . . ?
N9 C54 Fe1 173.6(8) . . ?
O11A Ni3A O12A 97.7(7) . . ?
O11A Ni3A N12 94.0(6) . . ?
O12A Ni3A N12 98.6(8) . . ?
O11A Ni3A O14A 80.8(7) . . ?
O12A Ni3A O14A 172.7(9) . . ?
N12 Ni3A O14A 88.6(7) . . ?
O11A Ni3A O13A 164.2(9) . . ?
O12A Ni3A O13A 97.0(6) . . ?
N12 Ni3A O13A 89.7(7) . . ?
O14A Ni3A O13A 83.9(6) . . ?
O11A Ni3A O15A 65.8(7) . . ?
O12A Ni3A O15A 101.2(10) . . ?
N12 Ni3A O15A 153.3(5) . . ?
O14A Ni3A O15A 71.6(9) . . ?
O13A Ni3A O15A 105.4(9) . . ?
O11B Ni3B O12B 79.3(7) . . ?
O11B Ni3B N12 111.9(7) . . ?
O12B Ni3B N12 88.7(8) . . ?
O11B Ni3B O14B 122.3(9) . . ?
O12B Ni3B O14B 153.9(7) . . ?
N12 Ni3B O14B 95.1(7) . . ?
O11B Ni3B O13B 148.8(8) . . ?
O12B Ni3B O13B 73.1(8) . . ?
N12 Ni3B O13B 82.1(7) . . ?
O14B Ni3B O13B 81.9(9) . . ?
O11B Ni3B O15B 90.8(9) . . ?
O12B Ni3B O15B 76.3(10) . . ?
N12 Ni3B O15B 150.2(8) . . ?
O14B Ni3B O15B 88.2(9) . . ?
O13B Ni3B O15B 69.0(10) . . ?
O12C Ni3C O11C 122.2(9) . . ?
O12C Ni3C N12 93.1(8) . . ?
O11C Ni3C N12 82.2(7) . . ?
O12C Ni3C O14C 165.9(8) . . ?
O11C Ni3C O14C 65.8(9) . . ?
N12 Ni3C O14C 99.8(7) . . ?
O12C Ni3C O13C 71.8(8) . . ?
O11C Ni3C O13C 160.1(9) . . ?
N12 Ni3C O13C 83.0(6) . . ?
O14C Ni3C O13C 103.8(8) . . ?
O12C Ni3C O15C 77.8(10) . . ?
O11C Ni3C O15C 101.0(10) . . ?
N12 Ni3C O15C 170.8(8) . . ?
O14C Ni3C O15C 89.4(10) . . ?
O13C Ni3C O15C 95.6(9) . . ?
O25A Cl3A O27A 111.3(5) . . ?
O25A Cl3A O24A 110.7(4) . . ?
O27A Cl3A O24A 110.0(4) . . ?
O25A Cl3A O26A 108.6(4) . . ?
O27A Cl3A O26A 107.7(5) . . ?
O24A Cl3A O26A 108.5(4) . . ?
O27B Cl3B O24B 110.5(4) . . ?
O27B Cl3B O25B 110.1(5) . . ?
O24B Cl3B O25B 108.9(4) . . ?
O27B Cl3B O26B 109.4(4) . . ?
O24B Cl3B O26B 109.1(5) . . ?
O25B Cl3B O26B 108.8(4) . . ?
O30A Cl4A O28A 110.1(4) . . ?
O30A Cl4A O31A 109.4(5) . . ?
O28A Cl4A O31A 109.4(4) . . ?
O30A Cl4A O29A 109.4(5) . . ?
O28A Cl4A O29A 109.5(4) . . ?
O31A Cl4A O29A 109.0(4) . . ?
O28B Cl4B O30B 110.1(5) . . ?
O28B Cl4B O29B 109.6(4) . . ?
O30B Cl4B O29B 109.9(5) . . ?
O28B Cl4B O31B 109.4(5) . . ?
O30B Cl4B O31B 109.1(4) . . ?
O29B Cl4B O31B 108.7(5) . . ?
O33A Cl5A O32A 109.4(4) . . ?
O32B Cl5B O33B 109.3(4) . . ?
O39A Cl6A O38A 110.1(5) . . ?
O39A Cl6A O36A 109.5(5) . . ?
O38A Cl6A O36A 109.5(4) . . ?
O39A Cl6A O37A 109.6(5) . . ?
O38A Cl6A O37A 109.4(5) . . ?
O36A Cl6A O37A 108.6(5) . . ?
O38B Cl6B O39B 109.6(4) . . ?
O38B Cl6B O37B 109.6(5) . . ?
O39B Cl6B O37B 109.5(4) . . ?
O38B Cl6B O36B 109.3(4) . . ?
O39B Cl6B O36B 109.7(4) . . ?
O37B Cl6B O36B 109.2(4) . . ?
O48 Cl92 O52 75(2) . 20_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        20.81
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.170