#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100105.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_7100105
loop_
_publ_author_name
'R. Winpenny'
'Andrei S. Batsanov'
'Finn Krebs Larsen'
'Chris Muryn'
'Jacob Overgaard'
'S.J. Teat'
'Grigore A. Timco'
_publ_section_title
;
Influencing The Nuclearity and Constitution of
Heterometallic Rings Via Templates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504912a
_journal_year                    2005
_chemical_formula_sum            'C104 H190 Cr8 F12 N4 Ni2 O39'
_chemical_formula_weight         2882.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.734(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.328(2)
_cell_length_b                   17.410(2)
_cell_length_c                   23.585(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7581.2(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.241
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ni1 Ni 0.97138(7) 0.23734(8) 0.88693(6) 0.0430(5) Uani 0.50 1 d P . .
Ni2 Ni 0.86616(7) 0.23576(8) 0.94420(6) 0.0433(5) Uani 0.50 1 d P . .
Cr1 Cr 0.97138(7) 0.23734(8) 0.88693(6) 0.0430(5) Uani 0.50 1 d P . .
Cr2 Cr 0.86616(7) 0.23576(8) 0.94420(6) 0.0433(5) Uani 0.50 1 d P . .
Cr3 Cr 0.78874(8) 0.16531(9) 1.03360(8) 0.0499(5) Uani 1 1 d . . .
Cr5 Cr 0.90587(9) -0.15450(9) 1.15482(8) 0.0527(5) Uani 1 1 d . . .
Cr4 Cr 0.79272(8) -0.00179(9) 1.10785(7) 0.0508(5) Uani 1 1 d . . .
F1 F 0.8694(3) 0.1703(3) 1.0143(2) 0.0445(12) Uani 1 1 d . . .
F2 F 0.8041(2) 0.0552(3) 1.0441(2) 0.0401(11) Uani 1 1 d . . .
F3 F 0.8843(2) -0.0491(3) 1.1269(2) 0.0402(11) Uani 1 1 d . . .
F4 F 0.9357(2) 0.1653(3) 0.9320(2) 0.0424(12) Uani 1 1 d . . .
F5 F 0.8826(3) 0.2904(3) 0.8787(2) 0.0524(13) Uani 1 1 d . . .
F6 F 1.0566(3) 0.1721(3) 0.9061(2) 0.0445(12) Uani 1 1 d . . .
O1 O 0.8003(4) 0.3143(4) 0.9509(3) 0.0616(19) Uani 1 1 d . . .
O2 O 0.7750(4) 0.2749(4) 1.0292(4) 0.070(2) Uani 1 1 d . . .
O3 O 0.7834(4) 0.1727(4) 0.8862(3) 0.0579(17) Uani 1 1 d . . .
O4 O 0.7254(3) 0.1485(4) 0.9468(4) 0.0590(18) Uani 1 1 d . . .
O5 O 0.8546(5) 0.1788(5) 1.1224(4) 0.070(2) Uani 1 1 d . A .
O6 O 0.8399(4) 0.0757(5) 1.1697(3) 0.067(2) Uani 1 1 d . A .
O7 O 0.7052(4) 0.1595(4) 1.0530(4) 0.066(2) Uani 1 1 d . . .
O8 O 0.6979(4) 0.0404(5) 1.0853(4) 0.075(2) Uani 1 1 d . . .
O9 O 0.7773(5) -0.0592(5) 1.1725(5) 0.083(3) Uani 1 1 d . B .
O10 O 0.8714(5) -0.1358(5) 1.2204(4) 0.078(2) Uani 1 1 d . B .
O11 O 0.7466(3) -0.0846(5) 1.0464(4) 0.068(2) Uani 1 1 d . . .
O12 O 0.8116(4) -0.1865(4) 1.0946(4) 0.065(2) Uani 1 1 d . . .
O13 O 1.0010(4) -0.1200(5) 1.2158(3) 0.069(2) Uani 1 1 d . . .
O14 O 0.9181(3) 0.1837(4) 0.8069(3) 0.0572(17) Uani 1 1 d . . .
O15 O 1.0289(3) 0.2886(4) 0.9679(3) 0.0502(16) Uani 1 1 d . . .
O16 O 0.9483(4) 0.2925(4) 1.0089(3) 0.0502(16) Uani 1 1 d . . .
O17 O 1.0023(4) 0.3189(4) 0.8461(3) 0.0593(18) Uani 1 1 d . . .
O18 O 0.9222(5) -0.2581(5) 1.1845(4) 0.078(2) Uani 1 1 d . . .
C1 C 0.7737(6) 0.3234(6) 0.9880(5) 0.056(2) Uani 1 1 d . . .
C2 C 0.7369(6) 0.3996(7) 0.9875(6) 0.066(3) Uani 1 1 d . . .
C3 C 0.6584(8) 0.3947(10) 0.9342(9) 0.110(5) Uani 1 1 d . . .
C4 C 0.7746(9) 0.4625(8) 0.9707(7) 0.091(4) Uani 1 1 d . . .
C5 C 0.7315(13) 0.4131(9) 1.0500(9) 0.129(8) Uani 1 1 d . . .
C6 C 0.7301(5) 0.1475(6) 0.8948(5) 0.052(2) Uani 1 1 d . . .
C7 C 0.6678(6) 0.1075(8) 0.8421(6) 0.082(4) Uani 1 1 d . . .
C8 C 0.6018(7) 0.1567(10) 0.8250(10) 0.128(7) Uani 1 1 d . . .
C9 C 0.6519(11) 0.0283(10) 0.8676(9) 0.132(7) Uani 1 1 d . . .
C10 C 0.6899(11) 0.0897(10) 0.7881(7) 0.116(6) Uani 1 1 d . . .
C11 C 0.8683(5) 0.1409(8) 1.1695(5) 0.063(3) Uani 1 1 d . . .
C12 C 0.9343(17) 0.1600(17) 1.2341(16) 0.13(2) Uiso 0.38(2) 1 d PD A 1
C13 C 0.922(2) 0.236(2) 1.256(2) 0.101(11) Uiso 0.38(2) 1 d PDU A 1
C14 C 1.0038(18) 0.1614(19) 1.2276(18) 0.085(10) Uiso 0.38(2) 1 d PDU A 1
C15 C 0.939(3) 0.101(2) 1.281(3) 0.140(12) Uiso 0.38(2) 1 d PDU A 1
C12A C 0.9177(10) 0.1696(9) 1.2352(8) 0.069(6) Uiso 0.62(2) 1 d PD A 2
C13A C 0.9235(13) 0.2536(10) 1.2284(13) 0.093(7) Uiso 0.62(2) 1 d PDU A 2
C14A C 0.9905(15) 0.1345(16) 1.2556(16) 0.136(9) Uiso 0.62(2) 1 d PDU A 2
C15A C 0.8902(16) 0.1549(15) 1.2834(13) 0.125(10) Uiso 0.62(2) 1 d PDU A 2
C16 C 0.6718(5) 0.1046(6) 1.0649(5) 0.051(2) Uani 1 1 d . . .
C17 C 0.5936(6) 0.1230(6) 1.0565(6) 0.061(3) Uani 1 1 d . . .
C18 C 0.5933(9) 0.1996(10) 1.0882(12) 0.143(9) Uani 1 1 d . . .
C19 C 0.5670(8) 0.0574(10) 1.0850(8) 0.098(5) Uani 1 1 d . . .
C20 C 0.5483(7) 0.1200(14) 0.9858(8) 0.131(7) Uani 1 1 d . . .
C21 C 0.8193(7) -0.1017(7) 1.2178(6) 0.069(3) Uani 1 1 d . . .
C22 C 0.8300(18) -0.1105(16) 1.2903(18) 0.130(19) Uiso 0.37(3) 1 d PD B 1
C23 C 0.7817(19) -0.0393(14) 1.2909(16) 0.069(11) Uiso 0.37(3) 1 d PDU B 1
C24 C 0.9053(19) -0.110(3) 1.350(3) 0.19(3) Uiso 0.37(3) 1 d PDU B 1
C25 C 0.788(2) -0.1890(15) 1.2855(19) 0.072(11) Uiso 0.37(3) 1 d PDU B 1
C22A C 0.7960(8) -0.1149(7) 1.2701(7) 0.056(5) Uiso 0.63(3) 1 d PD B 2
C23A C 0.7321(12) -0.0599(12) 1.2661(11) 0.102(9) Uiso 0.63(3) 1 d PDU B 2
C24A C 0.8658(10) -0.1018(9) 1.3335(8) 0.068(6) Uiso 0.63(3) 1 d PDU B 2
C25A C 0.7712(12) -0.2022(10) 1.2634(14) 0.106(9) Uiso 0.63(3) 1 d PDU B 2
C26 C 0.7624(7) -0.1563(7) 1.0524(6) 0.064(3) Uani 1 1 d . C .
C27 C 0.7123(7) -0.2078(8) 0.9982(7) 0.098(4) Uani 1 1 d D . .
C28 C 0.7132(14) -0.2911(11) 1.0187(13) 0.111(10) Uiso 0.62(4) 1 d PDU C 1
C29 C 0.7509(14) -0.2013(16) 0.9549(13) 0.118(11) Uiso 0.62(4) 1 d PDU C 1
C30 C 0.6348(10) -0.1788(13) 0.9649(12) 0.098(9) Uiso 0.62(4) 1 d PDU C 1
C28A C 0.739(2) -0.2907(13) 1.003(2) 0.117(16) Uiso 0.38(4) 1 d PDU C 2
C29A C 0.703(3) -0.174(2) 0.9351(13) 0.119(18) Uiso 0.38(4) 1 d PDU C 2
C30A C 0.6391(17) -0.206(3) 1.003(2) 0.14(2) Uiso 0.38(4) 1 d PDU C 2
C31 C 1.0641(6) -0.1439(7) 1.2278(6) 0.063(3) Uani 1 1 d . . .
C32 C 1.1233(7) -0.1158(7) 1.2900(5) 0.086(4) Uani 1 1 d D . .
C33 C 1.091(3) -0.043(2) 1.304(3) 0.13(2) Uiso 0.28(2) 1 d PDU D 1
C34 C 1.191(2) -0.096(3) 1.281(4) 0.15(3) Uiso 0.28(2) 1 d PDU D 1
C35 C 1.142(4) -0.172(3) 1.344(3) 0.23(4) Uiso 0.28(2) 1 d PDU D 1
C33A C 1.1402(12) -0.0325(10) 1.2823(12) 0.121(9) Uiso 0.72(2) 1 d PDU D 2
C34A C 1.1924(10) -0.1630(10) 1.3100(9) 0.089(6) Uiso 0.72(2) 1 d PDU D 2
C35A C 1.0935(10) -0.1222(10) 1.3388(8) 0.085(6) Uiso 0.72(2) 1 d PDU D 2
C36 C 1.0078(5) 0.3075(5) 1.0085(4) 0.043(2) Uani 1 1 d . . .
C37 C 1.0609(6) 0.3497(6) 1.0666(5) 0.060(3) Uani 1 1 d . . .
C38 C 1.1142(10) 0.3963(10) 1.0474(10) 0.131(7) Uani 1 1 d . . .
C39 C 1.1075(8) 0.2864(8) 1.1144(6) 0.089(4) Uani 1 1 d . . .
C40 C 1.0201(10) 0.3969(11) 1.0963(8) 0.121(7) Uani 1 1 d . . .
C41 C 1.0450(6) 0.3174(6) 0.8217(6) 0.064(3) Uani 1 1 d . . .
C42 C 1.0580(9) 0.3906(8) 0.7919(9) 0.103(4) Uani 1 1 d U . .
C43 C 1.0128(13) 0.3813(11) 0.7192(10) 0.137(6) Uani 1 1 d U . .
C44 C 1.1369(11) 0.3988(11) 0.8110(14) 0.160(8) Uani 1 1 d U . .
C45 C 1.0287(10) 0.4606(7) 0.8141(11) 0.120(6) Uani 1 1 d U . .
N1 N 0.0603(7) 0.0351(7) 0.0819(6) 0.042(3) Uiso 0.50 1 d PDU E 1
C100 C 0.0417(13) 0.0985(12) 0.0449(12) 0.050(9) Uiso 0.50 1 d PDU E 1
N2 N 0.0794(8) 0.0978(8) 0.0091(7) 0.049(4) Uiso 0.50 1 d PDU E 1
C101 C 0.1276(9) 0.0392(9) 0.0317(8) 0.050(5) Uiso 0.50 1 d PDU E 1
C102 C 0.1143(10) -0.0010(11) 0.0728(9) 0.061(5) Uiso 0.50 1 d PDU E 1
C103 C 0.0277(13) 0.0128(13) 0.1230(11) 0.060(5) Uiso 0.50 1 d PDU E 1
N1A N 0.0895(7) 0.0375(7) 0.0652(6) 0.043(3) Uiso 0.50 1 d PDU F 2
C104 C 0.0649(10) -0.0007(11) 0.1024(9) 0.061(5) Uiso 0.50 1 d PDU F 2
N2A N 0.0070(10) 0.0365(10) 0.1043(9) 0.077(6) Uiso 0.50 1 d PDU F 2
C105 C -0.0073(9) 0.0935(9) 0.0613(7) 0.044(4) Uiso 0.50 1 d PDU F 2
C106 C 0.0381(12) 0.0911(14) 0.0353(12) 0.049(9) Uiso 0.50 1 d PDU F 2
C107 C 0.1504(11) 0.0150(13) 0.0533(11) 0.060(5) Uiso 0.50 1 d PDU F 2
C152 C 0.8180(12) 0.3753(15) 0.7475(11) 0.148(8) Uani 1 1 d . . .
O50 O 0.6974(11) 0.3928(11) 0.6860(8) 0.236(11) Uani 1 1 d . . .
C150 C 0.7436(12) 0.3668(10) 0.7327(8) 0.124(7) Uani 1 1 d . . .
C151 C 0.7211(10) 0.3289(15) 0.7789(10) 0.145(8) Uani 1 1 d . . .
O100 O 0.0000 0.0000 0.5000 0.39(3) Uiso 1 2 d S . .
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
Ni1 F6 1.959(5) . ?
Ni1 O17 1.961(7) . ?
Ni1 F5 1.963(5) . ?
Ni1 F4 1.969(5) . ?
Ni1 O14 1.974(7) . ?
Ni1 O15 1.985(7) . ?
Ni1 Ni2 2.9696(17) . ?
Ni2 F5 1.959(5) . ?
Ni2 O1 1.967(7) . ?
Ni2 F4 1.981(5) . ?
Ni2 F1 1.986(5) . ?
Ni2 O16 1.990(7) . ?
Ni2 O3 1.995(7) . ?
Cr3 F1 1.878(5) . ?
Cr3 O2 1.924(7) . ?
Cr3 O4 1.931(8) . ?
Cr3 O7 1.936(7) . ?
Cr3 F2 1.941(5) . ?
Cr3 O5 1.972(8) . ?
Cr5 F6 1.912(5) 3_757 ?
Cr5 O18 1.912(8) . ?
Cr5 O12 1.929(8) . ?
Cr5 F3 1.937(5) . ?
Cr5 O13 1.960(8) . ?
Cr5 O10 1.975(8) . ?
Cr4 F2 1.895(5) . ?
Cr4 F3 1.910(5) . ?
Cr4 O8 1.919(8) . ?
Cr4 O6 1.922(7) . ?
Cr4 O9 1.955(8) . ?
Cr4 O11 1.981(8) . ?
F6 Cr5 1.913(5) 3_757 ?
O1 C1 1.213(12) . ?
O2 C1 1.280(13) . ?
O3 C6 1.261(12) . ?
O4 C6 1.270(12) . ?
O5 C11 1.219(14) . ?
O6 C11 1.275(14) . ?
O7 C16 1.272(12) . ?
O8 C16 1.244(13) . ?
O9 C21 1.287(15) . ?
O10 C21 1.192(14) . ?
O11 C26 1.281(14) . ?
O12 C26 1.197(14) . ?
O13 C31 1.263(13) . ?
O14 C31 1.236(14) 3_757 ?
O15 C36 1.247(10) . ?
O16 C36 1.241(11) . ?
O17 C41 1.226(13) . ?
O18 C41 1.271(13) 3_757 ?
C1 C2 1.521(15) . ?
C2 C4 1.484(18) . ?
C2 C5 1.540(19) . ?
C2 C3 1.57(2) . ?
C6 C7 1.521(15) . ?
C7 C8 1.498(19) . ?
C7 C10 1.55(2) . ?
C7 C9 1.59(2) . ?
C11 C12A 1.53(2) . ?
C11 C12 1.59(3) . ?
C12 C13 1.481(15) . ?
C12 C14 1.483(15) . ?
C12 C15 1.484(15) . ?
C12A C13A 1.482(15) . ?
C12A C14A 1.483(15) . ?
C12A C15A 1.485(15) . ?
C16 C17 1.550(13) . ?
C17 C18 1.528(17) . ?
C17 C20 1.53(2) . ?
C17 C19 1.534(19) . ?
C21 C22A 1.512(19) . ?
C21 C22 1.64(4) . ?
C22 C23 1.585(15) . ?
C22 C25 1.586(15) . ?
C22 C24 1.586(15) . ?
C22A C23A 1.585(14) . ?
C22A C25A 1.588(14) . ?
C22A C24A 1.589(14) . ?
C26 C27 1.546(18) . ?
C27 C30 1.522(14) . ?
C27 C28 1.527(14) . ?
C27 C28A 1.527(15) . ?
C27 C29 1.529(14) . ?
C27 C29A 1.533(15) . ?
C27 C30A 1.534(15) . ?
C31 O14 1.236(14) 3_757 ?
C31 C32 1.538(17) . ?
C32 C35A 1.512(13) . ?
C32 C35 1.515(15) . ?
C32 C34 1.517(15) . ?
C32 C33 1.518(15) . ?
C32 C33A 1.519(14) . ?
C32 C34A 1.521(13) . ?
C36 C37 1.531(13) . ?
C37 C40 1.530(18) . ?
C37 C38 1.565(19) . ?
C37 C39 1.578(17) . ?
C41 O18 1.271(13) 3_757 ?
C41 C42 1.530(16) . ?
C42 C44 1.48(2) . ?
C42 C45 1.54(2) . ?
C42 C43 1.58(3) . ?
N1 C102 1.358(11) . ?
N1 C100 1.360(10) . ?
N1 C103 1.44(2) . ?
C100 N2 1.357(11) . ?
N2 C101 1.360(11) . ?
C101 C102 1.312(9) . ?
N1A C104 1.355(11) . ?
N1A C106 1.358(10) . ?
N1A C107 1.43(2) . ?
C104 N2A 1.358(11) . ?
N2A C105 1.360(11) . ?
C105 C106 1.304(9) . ?
C152 C150 1.41(3) . ?
O50 C150 1.20(2) . ?
C150 C151 1.50(3) . ?
