#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100107.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_7100107
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 H200 Cr9 F12 N Ni O40'
_chemical_formula_weight         2859.36
_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                 90.054(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9340(12)
_cell_length_b                   16.0192(11)
_cell_length_c                   26.2060(17)
_cell_measurement_temperature    100(2)
_cell_volume                     8368.3(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.134
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100107
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 0.72493(12) 0.51743(15) -0.05682(9) 0.0448(7) Uani 0.25 1 d P . .
Ni2 Ni 0.72474(12) 0.52029(15) 0.05625(9) 0.0451(7) Uani 0.25 1 d P . .
Cr5 Cr 0.72493(12) 0.51743(15) -0.05682(9) 0.0448(7) Uani 0.75 1 d P . .
Cr4 Cr 0.72474(12) 0.52029(15) 0.05625(9) 0.0451(7) Uani 0.75 1 d P . .
Cr1 Cr 0.65789(13) 0.52031(17) 0.17218(11) 0.0523(8) Uani 1 1 d . . .
Cr2 Cr 0.50184(17) 0.49901(17) 0.22007(6) 0.0429(6) Uani 1 1 d . . .
Cr3 Cr 0.34444(14) 0.49873(17) 0.17326(12) 0.0562(9) Uani 1 1 d . . .
F1 F 0.7861(3) 0.4974(5) 0.0003(5) 0.0582(19) Uani 1 1 d . . .
F2 F 0.6614(3) 0.5089(4) -0.0004(5) 0.0449(16) Uani 1 1 d . . .
F3 F 0.6544(4) 0.5492(5) 0.1029(3) 0.043(2) Uani 1 1 d . . .
F4 F 0.5671(4) 0.4776(4) 0.1689(3) 0.041(2) Uani 1 1 d . . .
F5 F 0.4367(4) 0.5281(5) 0.1690(3) 0.045(2) Uani 1 1 d . . .
F6 F 0.3476(4) 0.4592(5) 0.1040(3) 0.046(2) Uani 1 1 d . . .
O1 O 0.7181(6) 0.3995(7) -0.0719(4) 0.065(3) Uani 1 1 d . . .
O2 O 0.3209(6) 0.6138(7) 0.1518(4) 0.076(4) Uani 1 1 d . A .
O3 O 0.7311(6) 0.6392(6) -0.0446(4) 0.063(3) Uani 1 1 d . B .
O4 O 0.7326(5) 0.6415(7) 0.0412(4) 0.050(3) Uani 1 1 d . B .
O5 O 0.7989(5) 0.5321(7) 0.1068(4) 0.052(3) Uani 1 1 d . C .
O6 O 0.7497(5) 0.5675(8) 0.1790(4) 0.069(3) Uani 1 1 d . C .
O7 O 0.7159(5) 0.4038(7) 0.0734(4) 0.054(3) Uani 1 1 d . D .
O8 O 0.6914(6) 0.4109(7) 0.1568(4) 0.062(3) Uani 1 1 d . D .
O9 O 0.6684(6) 0.4930(8) 0.2456(5) 0.081(4) Uani 1 1 d . E .
O10 O 0.5646(6) 0.4703(9) 0.2736(4) 0.078(4) Uani 1 1 d . E .
O11 O 0.6257(5) 0.6324(6) 0.1883(4) 0.062(3) Uani 1 1 d . F .
O12 O 0.5291(5) 0.6144(6) 0.2263(5) 0.065(3) Uani 1 1 d . F .
O13 O 0.4776(5) 0.3809(7) 0.2131(5) 0.069(3) Uani 1 1 d . G .
O14 O 0.3647(6) 0.3884(6) 0.1965(4) 0.058(3) Uani 1 1 d . G .
O15 O 0.4385(7) 0.5165(8) 0.2757(5) 0.068(4) Uani 1 1 d . H .
O16 O 0.3408(6) 0.5372(9) 0.2432(4) 0.072(4) Uani 1 1 d . H .
O17 O 0.2536(6) 0.4689(10) 0.1800(5) 0.093(5) Uani 1 1 d . . .
O18 O 0.7953(6) 0.5313(8) -0.1039(5) 0.067(4) Uani 1 1 d . . .
C1 C 0.2986(8) 0.6419(10) 0.1124(6) 0.070(4) Uani 1 1 d DU . .
C2 C 0.2489(11) 0.7099(13) 0.1259(8) 0.084(5) Uani 0.35 1 d PDU A 1
C3 C 0.277(2) 0.7702(18) 0.1652(14) 0.087(6) Uani 0.35 1 d PDU A 1
C4 C 0.1846(13) 0.674(3) 0.1483(16) 0.098(7) Uani 0.35 1 d PDU A 1
C5 C 0.229(2) 0.761(2) 0.0795(13) 0.087(6) Uani 0.35 1 d PDU A 1
C2A C 0.2746(8) 0.7317(10) 0.1109(5) 0.082(4) Uani 0.65 1 d PDU A 2
C3A C 0.3078(12) 0.7847(11) 0.1518(8) 0.086(6) Uani 0.65 1 d PDU A 2
C4A C 0.1989(10) 0.7367(15) 0.1193(9) 0.100(5) Uani 0.65 1 d PDU A 2
C5A C 0.2887(14) 0.7730(13) 0.0598(8) 0.102(6) Uani 0.65 1 d PDU A 2
C6 C 0.7355(7) 0.6770(8) -0.0001(8) 0.062(3) Uani 1 1 d DU . .
C7 C 0.7676(13) 0.7621(11) -0.0045(10) 0.068(4) Uani 0.40 1 d PDU B 1
C8 C 0.7307(18) 0.811(2) -0.0484(12) 0.064(6) Uani 0.40 1 d PDU B 1
C9 C 0.8437(14) 0.752(2) -0.0184(14) 0.078(6) Uani 0.40 1 d PDU B 1
C10 C 0.7603(19) 0.811(2) 0.0469(12) 0.070(6) Uani 0.40 1 d PDU B 1
C7A C 0.7409(8) 0.7716(8) -0.0003(8) 0.068(4) Uani 0.60 1 d PDU B 2
C8A C 0.6994(12) 0.8006(18) -0.0484(9) 0.070(6) Uani 0.60 1 d PDU B 2
C9A C 0.8167(10) 0.7973(18) -0.0079(10) 0.083(5) Uani 0.60 1 d PDU B 2
C10A C 0.7128(12) 0.8170(15) 0.0484(9) 0.068(5) Uani 0.60 1 d PDU B 2
C11 C 0.8012(7) 0.5545(11) 0.1540(7) 0.061(3) Uani 1 1 d DU . .
C12 C 0.8710(7) 0.5786(10) 0.1722(6) 0.063(3) Uani 0.70 1 d PDU C 1
C13 C 0.9186(10) 0.6189(13) 0.1345(8) 0.067(4) Uani 0.70 1 d PDU C 1
C14 C 0.8956(12) 0.4930(12) 0.1873(10) 0.080(5) Uani 0.70 1 d PDU C 1
C15 C 0.8613(11) 0.6339(14) 0.2184(8) 0.080(4) Uani 0.70 1 d PDU C 1
C12A C 0.8667(10) 0.571(2) 0.1813(11) 0.066(4) Uani 0.30 1 d PDU C 2
C13A C 0.875(2) 0.664(2) 0.1788(18) 0.072(5) Uani 0.30 1 d PDU C 2
C14A C 0.917(2) 0.526(3) 0.1490(16) 0.066(5) Uani 0.30 1 d PDU C 2
C15A C 0.866(2) 0.539(3) 0.2353(14) 0.071(5) Uani 0.30 1 d PDU C 2
C16 C 0.7103(8) 0.3672(9) 0.1140(6) 0.071(4) Uani 1 1 d DU . .
C17 C 0.7143(8) 0.2750(10) 0.1260(6) 0.072(4) Uani 0.60 1 d PDU D 1
C18 C 0.7718(13) 0.2650(15) 0.1676(9) 0.096(6) Uani 0.60 1 d PDU D 1
C19 C 0.7317(13) 0.2283(12) 0.0748(9) 0.084(6) Uani 0.60 1 d PDU D 1
C20 C 0.6432(12) 0.2491(14) 0.1481(10) 0.091(5) Uani 0.60 1 d PDU D 1
C17A C 0.6693(11) 0.2897(11) 0.1250(8) 0.081(4) Uani 0.40 1 d PDU D 2
C18A C 0.7092(19) 0.2380(16) 0.1665(12) 0.088(6) Uani 0.40 1 d PDU D 2
C19A C 0.662(2) 0.2409(16) 0.0728(13) 0.094(6) Uani 0.40 1 d PDU D 2
C20A C 0.5991(12) 0.321(2) 0.1459(15) 0.095(6) Uani 0.40 1 d PDU D 2
C21 C 0.6254(9) 0.4699(10) 0.2790(6) 0.050(3) Uani 1 1 d U . .
C22 C 0.6544(10) 0.4451(12) 0.3285(9) 0.057(3) Uani 0.50 1 d PDU E 1
C23 C 0.7151(13) 0.3829(16) 0.3201(12) 0.069(5) Uani 0.50 1 d PDU E 1
C24 C 0.6007(14) 0.4091(17) 0.3674(12) 0.065(5) Uani 0.50 1 d PDU E 1
C25 C 0.6788(15) 0.5358(14) 0.3441(12) 0.068(5) Uani 0.50 1 d PDU E 1
C22A C 0.6542(10) 0.4542(11) 0.3316(9) 0.060(3) Uani 0.50 1 d PDU E 2
C23A C 0.7330(11) 0.4423(16) 0.3296(12) 0.061(3) Uani 0.50 1 d PDU E 2
C24A C 0.6171(13) 0.3745(14) 0.3536(12) 0.061(3) Uani 0.50 1 d PDU E 2
C25A C 0.6334(14) 0.5370(14) 0.3609(12) 0.061(3) Uani 0.50 1 d PDU E 2
C26 C 0.5774(8) 0.6610(9) 0.2100(5) 0.047(3) Uani 1 1 d U . .
C27 C 0.5620(9) 0.7533(13) 0.2253(6) 0.059(3) Uani 0.60 1 d PDU F 1
C28 C 0.5650(12) 0.7516(16) 0.2814(7) 0.065(5) Uani 0.60 1 d PDU F 1
C29 C 0.4947(11) 0.7768(15) 0.2073(8) 0.067(4) Uani 0.60 1 d PDU F 1
C30 C 0.6142(11) 0.8071(16) 0.2036(8) 0.060(5) Uani 0.60 1 d PDU F 1
C27A C 0.5661(13) 0.7592(17) 0.2049(9) 0.059(3) Uani 0.40 1 d PDU F 2
C28A C 0.5456(17) 0.789(2) 0.2557(10) 0.059(3) Uani 0.40 1 d PDU F 2
C29A C 0.5129(16) 0.773(2) 0.1667(11) 0.059(3) Uani 0.40 1 d PDU F 2
C30A C 0.6300(15) 0.796(3) 0.1887(13) 0.059(3) Uani 0.40 1 d PDU F 2
C31 C 0.4222(11) 0.3469(9) 0.2080(6) 0.070(3) Uani 1 1 d DU . .
C32 C 0.4181(10) 0.2580(10) 0.2257(6) 0.079(4) Uani 0.60 1 d PDU G 1
C33 C 0.4285(15) 0.2531(19) 0.2856(8) 0.095(6) Uani 0.60 1 d PDU G 1
C34 C 0.4750(13) 0.2077(17) 0.1972(10) 0.088(5) Uani 0.60 1 d PDU G 1
C35 C 0.3463(12) 0.2234(16) 0.2107(9) 0.079(5) Uani 0.60 1 d PDU G 1
C32A C 0.4106(15) 0.2544(10) 0.2113(9) 0.077(3) Uani 0.40 1 d PDU G 2
C33A C 0.3548(18) 0.245(2) 0.2540(12) 0.077(3) Uani 0.40 1 d PDU G 2
C34A C 0.4773(16) 0.209(2) 0.2283(13) 0.077(3) Uani 0.40 1 d PDU G 2
C35A C 0.3843(19) 0.218(2) 0.1588(11) 0.077(3) Uani 0.40 1 d PDU G 2
C36 C 0.3768(11) 0.5379(10) 0.2767(6) 0.057(3) Uani 1 1 d DU . .
C37 C 0.3488(12) 0.5602(14) 0.3279(7) 0.063(3) Uani 0.40 1 d PDU H 1
C38 C 0.2768(15) 0.521(2) 0.3335(13) 0.071(6) Uani 0.40 1 d PDU H 1
C39 C 0.3433(18) 0.6579(15) 0.3271(12) 0.067(5) Uani 0.40 1 d PDU H 1
C40 C 0.3930(17) 0.533(2) 0.3745(12) 0.070(5) Uani 0.40 1 d PDU H 1
C37A C 0.3593(9) 0.5526(10) 0.3317(5) 0.066(3) Uani 0.60 1 d PDU H 2
C38A C 0.3567(12) 0.4686(12) 0.3627(9) 0.066(3) Uani 0.60 1 d PDU H 2
C39A C 0.2873(11) 0.5929(14) 0.3316(9) 0.066(3) Uani 0.60 1 d PDU H 2
C40A C 0.4095(11) 0.6137(14) 0.3589(9) 0.066(3) Uani 0.60 1 d PDU H 2
C41 C 0.7973(7) 0.5417(10) -0.1494(6) 0.068(4) Uani 1 1 d DU . .
C42 C 0.8601(7) 0.5651(7) -0.1777(5) 0.083(4) Uani 1 1 d DU . .
C43 C 0.9080(8) 0.6130(12) -0.1414(8) 0.111(6) Uani 1 1 d DU . .
C44 C 0.8405(10) 0.6215(13) -0.2237(7) 0.131(6) Uani 1 1 d DU . .
C45 C 0.8942(10) 0.4843(13) -0.1973(9) 0.124(6) Uani 1 1 d DU . .
C50 C 0.5179(12) 0.5520(15) 0.0029(8) 0.137(8) Uiso 1 1 d D . .
C51 C 0.4884(13) 0.5569(14) 0.0697(8) 0.114(7) Uiso 1 1 d D . .
C52 C 0.4777(18) 0.6695(14) 0.0836(12) 0.180(13) Uiso 1 1 d D . .
C53 C 0.490(3) 0.763(2) 0.0434(15) 0.186(19) Uiso 0.70 1 d PD . .
C54 C 0.503(3) 0.709(3) -0.0184(18) 0.33(3) Uiso 1 1 d D . .
C55 C 0.4641(14) 0.6116(16) -0.0415(10) 0.137(9) Uiso 1 1 d D . .
O51 O 0.444(2) 0.529(2) 0.504(2) 0.36(2) Uiso 1 1 d . . .
C54A C 0.5599(13) 0.6758(16) -0.0010(16) 0.013(6) Uiso 0.30 1 d P . .
O52 O 0.500(5) -0.002(3) 0.104(2) 0.45(3) Uiso 1 1 d . . .
C60 C 0.419(4) 0.019(3) 0.080(2) 0.30(3) Uiso 1 1 d . . .
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 O18 1.882(12) . ?
Ni1 O1 1.935(11) . ?
Ni1 F6 1.938(8) 3_665 ?
Ni1 F2 1.953(9) . ?
Ni1 F1 1.956(11) . ?
Ni1 O3 1.981(10) . ?
Ni1 Ni2 2.964(2) . ?
Ni2 F3 1.917(7) . ?
Ni2 O7 1.927(11) . ?
Ni2 F1 1.946(10) . ?
Ni2 F2 1.956(11) . ?
Ni2 O4 1.987(11) . ?
Ni2 O5 1.992(11) . ?
Cr1 F3 1.876(8) . ?
Cr1 O8 1.919(11) . ?
Cr1 F4 1.936(8) . ?
Cr1 O11 1.953(10) . ?
Cr1 O9 1.984(13) . ?
Cr1 O6 1.987(11) . ?
Cr2 F4 1.900(8) . ?
Cr2 F5 1.921(8) . ?
Cr2 O10 1.933(10) . ?
Cr2 O12 1.934(10) . ?
Cr2 O15 1.951(13) . ?
Cr2 O13 1.961(11) . ?
Cr3 O17 1.881(12) . ?
Cr3 F5 1.902(9) . ?
Cr3 O14 1.912(10) . ?
Cr3 F6 1.925(8) . ?
Cr3 O16 1.934(12) . ?
Cr3 O2 1.984(11) . ?
F6 Cr5 1.938(8) 3_665 ?
F6 Ni1 1.938(8) 3_665 ?
O1 C1 1.295(17) 3_665 ?
O2 C1 1.209(17) . ?
O3 C6 1.32(2) . ?
O4 C6 1.225(19) . ?
O5 C11 1.288(18) . ?
O6 C11 1.239(19) . ?
O7 C16 1.220(17) . ?
O8 C16 1.376(18) . ?
O9 C21 1.279(18) . ?
O10 C21 1.221(19) . ?
O11 C26 1.208(17) . ?
O12 C26 1.291(17) . ?
O13 C31 1.24(2) . ?
O14 C31 1.36(2) . ?
O15 C36 1.28(2) . ?
O16 C36 1.13(2) . ?
O17 C41 1.304(19) 3_665 ?
O18 C41 1.205(17) . ?
C1 O1 1.295(17) 3_665 ?
C1 C2 1.514(13) . ?
C1 C2A 1.518(12) . ?
C2 C5 1.521(15) . ?
C2 C3 1.521(15) . ?
C2 C4 1.524(15) . ?
C2A C5A 1.519(15) . ?
C2A C3A 1.519(15) . ?
C2A C4A 1.526(15) . ?
C6 C7 1.510(13) . ?
C6 C7A 1.519(13) . ?
C7 C10 1.567(13) . ?
C7 C9 1.570(13) . ?
C7 C8 1.572(13) . ?
C7A C10A 1.572(13) . ?
C7A C8A 1.577(13) . ?
C7A C9A 1.579(13) . ?
C11 C12A 1.512(13) . ?
C11 C12 1.521(12) . ?
C12 C14 1.509(14) . ?
C12 C15 1.512(14) . ?
C12 C13 1.515(14) . ?
C12A C14A 1.502(14) . ?
C12A C15A 1.503(14) . ?
C12A C13A 1.503(14) . ?
C16 C17 1.512(13) . ?
C16 C17A 1.513(13) . ?
C17 C19 1.577(16) . ?
C17 C20 1.587(16) . ?
C17 C18 1.588(16) . ?
C17A C19A 1.582(16) . ?
C17A C18A 1.582(16) . ?
C17A C20A 1.587(16) . ?
C21 C22 1.47(3) . ?
C21 C22A 1.51(3) . ?
C22 C23 1.584(14) . ?
C22 C25 1.586(14) . ?
C22 C24 1.587(14) . ?
C22A C23A 1.583(14) . ?
C22A C24A 1.585(14) . ?
C22A C25A 1.588(14) . ?
C26 C27 1.56(2) . ?
C26 C27A 1.59(3) . ?
C27 C30 1.467(14) . ?
C27 C29 1.472(14) . ?
C27 C28 1.472(14) . ?
C27A C30A 1.470(14) . ?
C27A C28A 1.472(14) . ?
C27A C29A 1.473(14) . ?
C31 C32 1.500(15) . ?
C31 C32A 1.501(15) . ?
C32 C34 1.579(16) . ?
C32 C33 1.584(16) . ?
C32 C35 1.586(16) . ?
C32A C34A 1.582(16) . ?
C32A C35A 1.583(16) . ?
C32A C33A 1.587(16) . ?
C36 C37 1.498(15) . ?
C36 C37A 1.501(15) . ?
C37 C39 1.568(15) . ?
C37 C40 1.569(15) . ?
C37 C38 1.570(15) . ?
C37A C40A 1.571(14) . ?
C37A C38A 1.572(15) . ?
C37A C39A 1.573(14) . ?
C41 O17 1.304(19) 3_665 ?
C41 C42 1.504(14) . ?
C42 C45 1.550(15) . ?
C42 C43 1.550(15) . ?
C42 C44 1.556(15) . ?
C50 C50 1.82(5) 3_665 ?
C50 C55 1.848(16) . ?
C50 C51 1.849(16) . ?
C51 C52 1.852(16) . ?
C52 C53 1.849(17) . ?
C53 C54 1.853(17) . ?
C54 C54A 1.33(6) . ?
C54 C55 1.852(17) . ?
O52 C60 1.76(9) . ?
