#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100385
loop_
_publ_author_name
'K. Dunbar'
'Curtis Berlinguette'
_publ_section_title
;
The step-wise assembly of an undecanuclear
heterotrimetallic cyanide cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418698b
_journal_year                    2005
_chemical_formula_moiety         C108H190Cl13Co3Fe2N24Ni6O99
_chemical_formula_sum            'C108 H190 Cl13 Co3 Fe2 N24 Ni6 O99'
_chemical_formula_weight         4415.69
_chemical_name_common            (Ni6Fe2Co3)(2).13ClO4.17H2O
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   56.06(3)
_cell_length_b                   56.06(3)
_cell_length_c                   35.87(5)
_cell_measurement_temperature    110(2)
_cell_volume                     97625(138)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.352
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7100385
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'
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_
_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 ?
