#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062122.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_4062122
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C38 H16 Cu4 F20'
_chemical_formula_weight         1106.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2253(9)
_cell_length_b                   15.3381(9)
_cell_length_c                   15.8026(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3688.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.993
_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/c'
_cod_database_code               4062122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.359670(17) 0.884991(16) 0.062146(16) 0.02509(7) Uani 1 1 d . . .
Cu2 Cu 0.215001(17) 0.867564(16) -0.027113(16) 0.02476(7) Uani 1 1 d . . .
Cu3 Cu 0.278336(17) 0.745935(16) 0.054855(16) 0.02488(7) Uani 1 1 d . . .
Cu4 Cu 0.251686(17) 1.002399(16) 0.052123(15) 0.02440(7) Uani 1 1 d . . .
F12 F 0.48305(10) 0.77312(10) 0.15931(8) 0.0442(4) Uani 1 1 d . . .
F13 F 0.62511(10) 0.69259(12) 0.10188(11) 0.0602(5) Uani 1 1 d . . .
F14 F 0.63131(11) 0.64435(12) -0.06261(12) 0.0640(5) Uani 1 1 d . . .
F15 F 0.49691(11) 0.68541(10) -0.17190(9) 0.0502(4) Uani 1 1 d . . .
F16 F 0.35716(9) 0.77202(9) -0.11803(8) 0.0361(3) Uani 1 1 d . . .
F22 F 0.38289(9) 0.97768(10) -0.09115(9) 0.0415(3) Uani 1 1 d . . .
F23 F 0.37956(12) 1.06921(11) -0.23480(10) 0.0591(5) Uani 1 1 d . . .
F24 F 0.22428(13) 1.12477(10) -0.30480(10) 0.0577(5) Uani 1 1 d . . .
F25 F 0.07188(12) 1.08798(11) -0.22851(10) 0.0546(4) Uani 1 1 d . . .
F26 F 0.07279(9) 0.99827(10) -0.08346(9) 0.0426(4) Uani 1 1 d . . .
F32 F 0.09289(9) 0.84316(9) 0.11741(9) 0.0374(3) Uani 1 1 d . . .
F33 F -0.06878(9) 0.77575(10) 0.09467(9) 0.0429(3) Uani 1 1 d . . .
F34 F -0.09987(10) 0.65355(11) -0.02694(10) 0.0493(4) Uani 1 1 d . . .
F35 F 0.03228(11) 0.59883(11) -0.12542(10) 0.0522(4) Uani 1 1 d . . .
F36 F 0.19293(9) 0.66822(9) -0.10627(9) 0.0407(3) Uani 1 1 d . . .
F42 F 0.26357(9) 0.88933(9) 0.22917(9) 0.0370(3) Uani 1 1 d . . .
F43 F 0.35573(10) 0.93301(9) 0.37089(8) 0.0413(3) Uani 1 1 d . . .
F44 F 0.49085(10) 1.04702(10) 0.36305(9) 0.0470(4) Uani 1 1 d . . .
F45 F 0.52781(10) 1.12565(9) 0.21484(10) 0.0457(4) Uani 1 1 d . . .
F46 F 0.43564(9) 1.08478(9) 0.07220(8) 0.0359(3) Uani 1 1 d . . .
C11 C 0.41145(14) 0.77541(13) 0.02441(12) 0.0236(4) Uani 1 1 d . . .
C12 C 0.48352(15) 0.75293(15) 0.07613(13) 0.0298(5) Uani 1 1 d . . .
C13 C 0.55708(15) 0.71097(17) 0.04868(16) 0.0379(6) Uani 1 1 d . . .
C14 C 0.56088(16) 0.68731(16) -0.03500(17) 0.0389(6) Uani 1 1 d . . .
C15 C 0.49261(16) 0.70784(15) -0.09019(14) 0.0331(5) Uani 1 1 d . . .
C16 C 0.42093(14) 0.75185(13) -0.06048(13) 0.0253(4) Uani 1 1 d . . .
C21 C 0.22798(14) 0.98384(13) -0.07947(13) 0.0248(4) Uani 1 1 d . . .
C22 C 0.30347(15) 1.00462(14) -0.12223(14) 0.0293(5) Uani 1 1 d . . .
C23 C 0.30427(18) 1.05139(16) -0.19677(15) 0.0371(6) Uani 1 1 d . . .
C24 C 0.22572(19) 1.08012(15) -0.23195(14) 0.0373(6) Uani 1 1 d . . .
C25 C 0.14794(17) 1.06169(15) -0.19303(14) 0.0355(5) Uani 1 1 d . . .
C26 C 0.15148(15) 1.01511(14) -0.11886(13) 0.0288(5) Uani 1 1 d . . .
C31 C 0.15124(14) 0.75942(13) 0.00637(13) 0.0248(4) Uani 1 1 d . . .
C32 C 0.08049(15) 0.78328(14) 0.05552(13) 0.0270(4) Uani 1 1 d . . .
C33 C -0.00282(14) 0.74987(15) 0.04517(14) 0.0293(5) Uani 1 1 d . . .
C34 C -0.01941(15) 0.68783(16) -0.01629(15) 0.0337(5) Uani 1 1 d . . .
C35 C 0.04755(16) 0.66084(15) -0.06635(14) 0.0327(5) Uani 1 1 d . . .
C36 C 0.12990(14) 0.69730(14) -0.05477(13) 0.0275(4) Uani 1 1 d . . .
C41 C 0.34640(14) 0.98388(13) 0.14386(13) 0.0241(4) Uani 1 1 d . . .
C42 C 0.32940(14) 0.94833(13) 0.22254(13) 0.0264(4) Uani 1 1 d . . .
C43 C 0.37534(15) 0.96921(14) 0.29637(13) 0.0287(5) Uani 1 1 d . . .
C44 C 0.44312(15) 1.02830(15) 0.29248(14) 0.0310(5) Uani 1 1 d . . .
C45 C 0.46241(14) 1.06699(14) 0.21695(14) 0.0303(5) Uani 1 1 d . . .
C46 C 0.41448(14) 1.04422(14) 0.14540(13) 0.0258(4) Uani 1 1 d . . .
C51 C 0.12833(18) 1.0673(2) 0.10396(19) 0.0509(8) Uani 1 1 d . . .
H51A H 0.0719 1.0566 0.0716 0.061 Uiso 1 1 calc R . .
C52 C 0.12911(17) 1.04699(19) 0.19013(19) 0.0466(7) Uani 1 1 d . . .
H52A H 0.0944 1.0000 0.2094 0.056 Uiso 1 1 calc R . .
C53 C 0.17981(16) 1.09444(16) 0.24799(16) 0.0358(5) Uani 1 1 d . . .
C54 C 0.23133(17) 1.16171(16) 0.21870(16) 0.0393(6) Uani 1 1 d . . .
H54A H 0.2668 1.1944 0.2577 0.047 Uiso 1 1 calc R . .
C55 C 0.2319(2) 1.18196(17) 0.13321(18) 0.0474(7) Uani 1 1 d . . .
H55A H 0.2678 1.2281 0.1139 0.057 Uiso 1 1 calc R . .
C56 C 0.1799(2) 1.13465(19) 0.07573(18) 0.0510(8) Uani 1 1 d . . .
H56A H 0.1575 1.1667 0.0244 0.061 Uiso 1 1 calc R . .
C57 C 0.1792(2) 1.0735(2) 0.34136(17) 0.0537(8) Uani 1 1 d . . .
H57A H 0.1398 1.0241 0.3507 0.081 Uiso 1 1 calc R . .
H57B H 0.1586 1.1244 0.3726 0.081 Uiso 1 1 calc R . .
H57C H 0.2388 1.0583 0.3614 0.081 Uiso 1 1 calc R . .
C61 C 0.2890(2) 0.5947(2) 0.1049(2) 0.0596(9) Uani 1 1 d . . .
H61A H 0.3431 0.5612 0.0910 0.072 Uiso 1 1 calc R . .
C62 C 0.2079(3) 0.55453(18) 0.08823(19) 0.0575(8) Uani 1 1 d . . .
H62A H 0.2020 0.5118 0.0449 0.069 Uiso 1 1 calc R . .
C63 C 0.13680(19) 0.57726(17) 0.13499(17) 0.0451(7) Uani 1 1 d . . .
H63A H 0.0820 0.5491 0.1242 0.054 Uiso 1 1 calc R . .
C64 C 0.14316(17) 0.64033(17) 0.19757(16) 0.0380(6) Uani 1 1 d . . .
C65 C 0.22412(18) 0.67959(17) 0.21367(16) 0.0421(6) Uani 1 1 d . . .
H65A H 0.2299 0.7231 0.2563 0.051 Uiso 1 1 calc R . .
C66 C 0.29629(19) 0.6559(2) 0.16813(19) 0.0524(8) Uani 1 1 d . . .
H66A H 0.3545 0.6590 0.1991 0.063 Uiso 1 1 calc R . .
C67 C 0.0649(2) 0.6656(2) 0.2485(2) 0.0658(9) Uani 1 1 d . . .
H67A H 0.0135 0.6320 0.2289 0.099 Uiso 1 1 calc R . .
H67B H 0.0531 0.7279 0.2412 0.099 Uiso 1 1 calc R . .
H67C H 0.0774 0.6531 0.3085 0.099 Uiso 1 1 calc R . .
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
Cu1 C11 1.957(2) . ?
Cu1 C41 2.006(2) . ?
Cu1 Cu4 2.4404(4) . ?
Cu1 Cu3 2.4672(4) . ?
Cu1 Cu2 2.5935(4) . ?
Cu2 C21 1.978(2) . ?
Cu2 C31 2.001(2) . ?
Cu2 Cu3 2.4522(4) . ?
Cu2 Cu4 2.4729(4) . ?
Cu3 C31 2.070(2) . ?
Cu3 C11 2.145(2) . ?
Cu3 C66 2.271(2) . ?
Cu3 C61 2.455(3) . ?
Cu4 C41 2.034(2) . ?
Cu4 C21 2.119(2) . ?
Cu4 C51 2.298(2) . ?
Cu4 C56 2.339(2) . ?
F12 C12 1.351(2) . ?
F13 C13 1.344(3) . ?
F14 C14 1.343(3) . ?
F15 C15 1.340(3) . ?
F16 C16 1.346(2) . ?
F22 C22 1.356(3) . ?
F23 C23 1.338(3) . ?
F24 C24 1.339(2) . ?
F25 C25 1.334(3) . ?
F26 C26 1.362(3) . ?
F32 C32 1.351(2) . ?
F33 C33 1.351(2) . ?
F34 C34 1.339(3) . ?
F35 C35 1.348(3) . ?
F36 C36 1.352(2) . ?
F42 C42 1.357(2) . ?
F43 C43 1.344(2) . ?
F44 C44 1.344(2) . ?
F45 C45 1.343(2) . ?
F46 C46 1.361(2) . ?
C11 C12 1.392(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.373(3) . ?
C13 C14 1.374(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.378(3) . ?
C21 C22 1.388(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.376(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.372(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.373(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.373(3) . ?
C35 C36 1.380(3) . ?
C41 C46 1.389(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.376(3) . ?
C44 C45 1.373(3) . ?
C45 C46 1.372(3) . ?
C51 C56 1.380(5) . ?
C51 C52 1.396(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.384(3) . ?
C53 C57 1.511(4) . ?
C54 C55 1.386(4) . ?
C55 C56 1.391(4) . ?
C61 C66 1.373(5) . ?
C61 C62 1.398(5) . ?
C62 C63 1.374(4) . ?
C63 C64 1.385(4) . ?
C64 C65 1.389(3) . ?
C64 C67 1.508(4) . ?
C65 C66 1.380(4) . ?
