#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061489.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_4061489
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050206e
_journal_year                    2005
_chemical_formula_sum            'C42 H36 F20 Mg0.5 Mn O6'
_chemical_formula_weight         1083.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.854(2)
_cell_angle_beta                 108.778(2)
_cell_angle_gamma                92.750(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2118(13)
_cell_length_b                   13.2841(14)
_cell_length_c                   14.4991(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2195.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.640
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C42 H36 F20 Mg0.50 Mn O6'
_cod_database_code               4061489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.0000 0.0000 0.0000 0.0255(3) Uani 1 2 d S . .
F2 F 0.1691(2) 0.1713(2) 0.24817(19) 0.0652(9) Uani 1 1 d . . .
F3 F 0.3756(3) 0.1658(3) 0.3571(2) 0.0923(12) Uani 1 1 d . . .
F4 F 0.4737(2) 0.0030(3) 0.2690(3) 0.0935(12) Uani 1 1 d . . .
F5 F 0.3669(2) -0.1543(3) 0.0691(3) 0.0751(10) Uani 1 1 d . . .
F6 F 0.1600(2) -0.1491(2) -0.0396(2) 0.0510(8) Uani 1 1 d . . .
F8 F -0.0473(2) 0.0561(2) 0.21798(19) 0.0615(9) Uani 1 1 d . . .
F9 F -0.1090(3) -0.0773(3) 0.3004(2) 0.0807(11) Uani 1 1 d . . .
F10 F -0.1536(2) -0.3012(3) 0.1894(2) 0.0756(10) Uani 1 1 d . . .
F11 F -0.1386(3) -0.3893(2) -0.0057(2) 0.0757(10) Uani 1 1 d . . .
F12 F -0.0782(2) -0.2569(2) -0.0880(2) 0.0540(8) Uani 1 1 d . . .
C1 C 0.1568(3) 0.0107(3) 0.0999(3) 0.0275(11) Uani 1 1 d . . .
C2 C 0.2154(4) 0.0881(4) 0.2012(4) 0.0422(13) Uani 1 1 d . . .
C3 C 0.3201(5) 0.0874(5) 0.2591(4) 0.0536(15) Uani 1 1 d . . .
C4 C 0.3696(4) 0.0051(5) 0.2146(5) 0.0575(16) Uani 1 1 d . . .
C5 C 0.3163(4) -0.0746(5) 0.1143(4) 0.0477(14) Uani 1 1 d . . .
C6 C 0.2108(4) -0.0696(4) 0.0600(4) 0.0341(12) Uani 1 1 d . . .
C7 C -0.0599(3) -0.0957(4) 0.0617(3) 0.0287(11) Uani 1 1 d . . .
C8 C -0.0709(4) -0.0547(4) 0.1602(4) 0.0386(13) Uani 1 1 d . . .
C9 C -0.1023(4) -0.1217(5) 0.2034(4) 0.0493(14) Uani 1 1 d . . .
C10 C -0.1240(4) -0.2340(5) 0.1477(5) 0.0481(14) Uani 1 1 d . . .
C11 C -0.1166(4) -0.2781(4) 0.0498(4) 0.0475(14) Uani 1 1 d . . .
C12 C -0.0850(4) -0.2087(4) 0.0095(4) 0.0338(12) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0287(3) Uani 1 2 d S . .
F14 F 0.4855(2) 0.5899(2) -0.18432(19) 0.0587(9) Uani 1 1 d . . .
F15 F 0.5406(3) 0.7920(2) -0.1728(2) 0.0762(10) Uani 1 1 d . . .
F16 F 0.6298(2) 0.9671(2) 0.0196(2) 0.0710(9) Uani 1 1 d . . .
F17 F 0.6685(2) 0.9353(2) 0.2003(2) 0.0684(9) Uani 1 1 d . . .
F18 F 0.6184(2) 0.7323(2) 0.19093(19) 0.0522(8) Uani 1 1 d . . .
F20 F 0.4683(2) 0.6189(2) 0.23566(18) 0.0485(8) Uani 1 1 d . . .
F21 F 0.3100(2) 0.7187(2) 0.28143(18) 0.0483(8) Uani 1 1 d . . .
F22 F 0.1311(2) 0.7201(2) 0.12230(19) 0.0476(7) Uani 1 1 d . . .
F23 F 0.1151(2) 0.6207(2) -0.08372(18) 0.0471(7) Uani 1 1 d . . .
F24 F 0.27848(19) 0.52465(19) -0.13063(17) 0.0388(7) Uani 1 1 d . . .
C13 C 0.5508(3) 0.6522(3) 0.0033(3) 0.0307(11) Uani 1 1 d . . .
C14 C 0.5333(4) 0.6742(4) -0.0854(4) 0.0384(12) Uani 1 1 d . . .
C15 C 0.5605(4) 0.7767(4) -0.0816(4) 0.0431(13) Uani 1 1 d . . .
C16 C 0.6053(4) 0.8654(4) 0.0136(4) 0.0451(14) Uani 1 1 d . . .
C17 C 0.6257(4) 0.8490(4) 0.1057(4) 0.0422(13) Uani 1 1 d . . .
C18 C 0.5973(4) 0.7434(4) 0.0975(3) 0.0344(12) Uani 1 1 d . . .
C19 C 0.3792(3) 0.5665(3) 0.0498(3) 0.0263(11) Uani 1 1 d . . .
C20 C 0.3815(4) 0.6167(4) 0.1517(3) 0.0311(11) Uani 1 1 d . . .
C21 C 0.3006(4) 0.6677(4) 0.1780(3) 0.0331(12) Uani 1 1 d . . .
C22 C 0.2113(4) 0.6691(3) 0.0985(4) 0.0316(11) Uani 1 1 d . . .
C23 C 0.2036(4) 0.6198(3) -0.0054(3) 0.0304(11) Uani 1 1 d . . .
C24 C 0.2871(4) 0.5706(3) -0.0262(3) 0.0272(11) Uani 1 1 d . . .
Mg Mg 0.0000 0.5000 0.5000 0.0239(5) Uani 1 2 d S . .
O1 O -0.1070(2) 0.6066(2) 0.47758(19) 0.0284(7) Uani 1 1 d . . .
O2 O -0.1244(2) 0.3657(2) 0.38928(19) 0.0304(8) Uani 1 1 d . . .
O3 O 0.0467(2) 0.5095(2) 0.37769(19) 0.0265(7) Uani 1 1 d . . .
C25 C -0.0817(4) 0.7263(4) 0.5304(3) 0.0504(15) Uani 1 1 d . . .
H25A H -0.0071 0.7548 0.5391 0.060 Uiso 1 1 calc R . .
H25B H -0.0874 0.7520 0.6017 0.060 Uiso 1 1 calc R . .
C26 C -0.1658(5) 0.7645(5) 0.4575(5) 0.096(2) Uani 1 1 d . . .
H26A H -0.1782 0.8383 0.4976 0.115 Uiso 1 1 calc R . .
H26B H -0.1438 0.7665 0.3989 0.115 Uiso 1 1 calc R . .
C27 C -0.2629(5) 0.6781(5) 0.4166(5) 0.0760(19) Uani 1 1 d . . .
H27A H -0.3144 0.6729 0.3473 0.091 Uiso 1 1 calc R . .
H27B H -0.3007 0.6942 0.4679 0.091 Uiso 1 1 calc R . .
C28 C -0.2203(4) 0.5736(4) 0.4034(3) 0.0424(13) Uani 1 1 d . . .
H28A H -0.2631 0.5248 0.4208 0.051 Uiso 1 1 calc R . .
H28B H -0.2245 0.5336 0.3291 0.051 Uiso 1 1 calc R . .
C29 C -0.1472(4) 0.3134(4) 0.2749(3) 0.0379(13) Uani 1 1 d . . .
H29A H -0.0940 0.2658 0.2598 0.045 Uiso 1 1 calc R . .
H29B H -0.1443 0.3696 0.2458 0.045 Uiso 1 1 calc R . .
C30 C -0.2595(4) 0.2460(4) 0.2276(4) 0.0639(17) Uani 1 1 d . . .
H30A H -0.3148 0.2903 0.2098 0.077 Uiso 1 1 calc R . .
H30B H -0.2686 0.1803 0.1620 0.077 Uiso 1 1 calc R . .
C31 C -0.2697(5) 0.2136(5) 0.3090(4) 0.081(2) Uani 1 1 d . . .
H31A H -0.2397 0.1460 0.3054 0.097 Uiso 1 1 calc R . .
H31B H -0.3469 0.1998 0.3012 0.097 Uiso 1 1 calc R . .
C32 C -0.2049(4) 0.3100(4) 0.4120(3) 0.0454(14) Uani 1 1 d . . .
H32A H -0.2527 0.3605 0.4363 0.054 Uiso 1 1 calc R . .
H32B H -0.1688 0.2844 0.4682 0.054 Uiso 1 1 calc R . .
C33 C 0.1198(4) 0.4478(4) 0.3318(3) 0.0378(12) Uani 1 1 d . . .
H33A H 0.0788 0.3772 0.2709 0.045 Uiso 1 1 calc R . .
H33B H 0.1762 0.4318 0.3860 0.045 Uiso 1 1 calc R . .
C34 C 0.1707(4) 0.5224(4) 0.2951(4) 0.0453(14) Uani 1 1 d . . .
H34A H 0.2342 0.5765 0.3546 0.054 Uiso 1 1 calc R . .
H34B H 0.1942 0.4791 0.2362 0.054 Uiso 1 1 calc R . .
C35 C 0.0817(4) 0.5783(4) 0.2582(4) 0.0464(14) Uani 1 1 d . . .
H35A H 0.0393 0.5367 0.1809 0.056 Uiso 1 1 calc R . .
H35B H 0.1116 0.6542 0.2710 0.056 Uiso 1 1 calc R . .
C36 C 0.0107(4) 0.5812(4) 0.3227(3) 0.0356(12) Uani 1 1 d . . .
H36A H 0.0191 0.6576 0.3750 0.043 Uiso 1 1 calc R . .
H36B H -0.0668 0.5542 0.2750 0.043 Uiso 1 1 calc R . .
O4 O 0.7273(5) -0.0225(5) 0.5705(4) 0.154(2) Uani 1 1 d D . .
O5 O 0.7927(4) 0.1557(3) 0.5339(3) 0.1012(15) Uani 1 1 d D . .
C37 C 0.6509(6) 0.0217(6) 0.5242(6) 0.1055(14) Uani 1 1 d D . .
H37A H 0.6247 0.0719 0.5779 0.127 Uiso 1 1 calc R . .
H37B H 0.5885 -0.0373 0.4690 0.127 Uiso 1 1 calc R . .
C38 C 0.6929(6) 0.0832(5) 0.4752(5) 0.1055(14) Uani 1 1 d D . .
H38A H 0.6982 0.0288 0.4090 0.127 Uiso 1 1 calc R . .
H38B H 0.6377 0.1261 0.4534 0.127 Uiso 1 1 calc R . .
C39 C 0.8697(6) 0.1026(5) 0.5792(5) 0.1055(14) Uani 1 1 d D . .
H39A H 0.9380 0.1564 0.6291 0.127 Uiso 1 1 calc R . .
H39B H 0.8864 0.0443 0.5227 0.127 Uiso 1 1 calc R . .
C40 C 0.8245(6) 0.0530(6) 0.6374(5) 0.1055(14) Uani 1 1 d D . .
H40A H 0.8785 0.0151 0.6700 0.127 Uiso 1 1 calc R . .
H40B H 0.8113 0.1125 0.6958 0.127 Uiso 1 1 calc R . .
O6 O -0.3906(3) 0.4934(3) 0.5123(3) 0.0558(10) Uani 1 1 d . . .
C41 C -0.4760(4) 0.4014(5) 0.4446(4) 0.0761(19) Uani 1 1 d . . .
H41A H -0.4865 0.3583 0.4848 0.091 Uiso 1 1 calc R . .
H41B H -0.4568 0.3529 0.3844 0.091 Uiso 1 1 calc R . .
C42 C -0.5797(4) 0.4390(5) 0.4020(4) 0.0663(17) Uani 1 1 d . . .
H42A H -0.5696 0.4812 0.3609 0.080 Uiso 1 1 calc R . .
H42B H -0.6387 0.3739 0.3533 0.080 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
Mn1 C7 2.061(4) 2 ?
Mn1 C7 2.061(4) . ?
Mn1 C1 2.072(4) . ?
Mn1 C1 2.072(4) 2 ?
F2 C2 1.354(5) . ?
F3 C3 1.339(5) . ?
F4 C4 1.354(5) . ?
F5 C5 1.352(5) . ?
F6 C6 1.350(5) . ?
F8 C8 1.354(5) . ?
F9 C9 1.342(5) . ?
F10 C10 1.355(5) . ?
F11 C11 1.355(5) . ?
F12 C12 1.353(5) . ?
C1 C6 1.365(5) . ?
C1 C2 1.372(6) . ?
C2 C3 1.370(6) . ?
C3 C4 1.362(7) . ?
C4 C5 1.362(7) . ?
C5 C6 1.382(6) . ?
C7 C12 1.371(6) . ?
C7 C8 1.386(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.368(7) . ?
C10 C11 1.358(6) . ?
C11 C12 1.373(6) . ?
Mn2 C19 2.061(4) 2_665 ?
Mn2 C19 2.061(4) . ?
Mn2 C13 2.078(4) . ?
Mn2 C13 2.078(4) 2_665 ?
F14 C14 1.366(5) . ?
F15 C15 1.357(5) . ?
F16 C16 1.336(5) . ?
F17 C17 1.336(5) . ?
F18 C18 1.358(4) . ?
F20 C20 1.367(4) . ?
F21 C21 1.356(4) . ?
F22 C22 1.353(5) . ?
F23 C23 1.347(4) . ?
F24 C24 1.369(4) . ?
C13 C18 1.366(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.367(6) . ?
C15 C16 1.357(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.386(6) . ?
C19 C20 1.367(5) . ?
C19 C24 1.373(5) . ?
C20 C21 1.373(6) . ?
C21 C22 1.366(5) . ?
C22 C23 1.368(5) . ?
C23 C24 1.367(5) . ?
Mg O2 2.085(3) . ?
Mg O2 2.085(3) 2_566 ?
Mg O1 2.085(3) 2_566 ?
Mg O1 2.085(3) . ?
Mg O3 2.099(3) . ?
Mg O3 2.099(3) 2_566 ?
O1 C25 1.451(5) . ?
O1 C28 1.462(5) . ?
O2 C32 1.456(5) . ?
O2 C29 1.458(4) . ?
O3 C33 1.460(5) . ?
O3 C36 1.461(4) . ?
C25 C26 1.519(6) . ?
C26 C27 1.475(8) . ?
C27 C28 1.493(6) . ?
C29 C30 1.494(6) . ?
C30 C31 1.438(6) . ?
C31 C32 1.500(6) . ?
C33 C34 1.508(6) . ?
C34 C35 1.482(6) . ?
C35 C36 1.515(5) . ?
O4 C37 1.314(7) . ?
O4 C40 1.395(7) . ?
O5 C38 1.393(6) . ?
O5 C39 1.396(6) . ?
C37 C38 1.457(8) . ?
C39 C40 1.485(7) . ?
O6 C41 1.411(6) . ?
O6 C42 1.421(5) 2_466 ?
C41 C42 1.503(6) . ?
C42 O6 1.421(5) 2_466 ?
