# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Euan Brechin'
'Konstantin Kamenev'
'Jens Kortus'
'Alistair Lennie'
'Claudia Loose'
'Constantinos Milios'
'Stephen A Moggach'
'Mark Murrie'
'Simon Parsons'
'Alessandro Prescimone'
'Javier Sanchez-Benitez'
'John E Warren'

_publ_contact_author_name        'Euan Brechin'
_publ_contact_author_email       EBRECHIN@STAFFMAIL.ED.AC.UK

_publ_section_title              
;
High pressure magneto-structural correlations in
hexametallic SMMs
;
_publ_requested_coeditor_name    A.Prescimone@sms.ed.ac.uk

# Attachment 'mn6sa1.cif'

data_mn6sa1
_database_code_depnum_ccdc_archive 'CCDC 671313'

#0.5 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mn6sa1 in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by C. Milios'

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.48
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 11.27 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.51
088_ALERT_3_A Poor Data / Parameter Ratio .................... 4.39
201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3
911_ALERT_3_B # Missing FCF Refl Between THmin & STh/L= 0.526 957
913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 83

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6]..... 14.82 Deg.

Rint and Rsigma increase sharply beyond 0.9 Ang. resolution.

INTENSITY STATISTICS FOR DATASET # 1 mn6sa1.hkl

Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma)

Inf - 2.45 177 327 54.1 5.82 116.5 15.62 0.0605 0.0652
2.45 - 1.90 195 361 54.0 4.94 103.6 14.62 0.0773 0.0597
1.90 - 1.65 189 346 54.6 5.12 65.6 13.15 0.0861 0.0573
1.65 - 1.45 255 485 52.6 4.81 60.9 12.28 0.1028 0.0628
1.45 - 1.35 183 354 51.7 4.83 44.8 10.41 0.1240 0.0694
1.35 - 1.25 225 474 47.5 3.98 37.9 8.96 0.1768 0.0899
1.25 - 1.15 319 643 49.6 4.17 25.0 6.98 0.2182 0.1109
1.15 - 1.10 215 439 49.0 3.94 19.6 5.85 0.3431 0.1510
1.10 - 1.05 236 508 46.5 3.43 22.8 6.26 0.2697 0.1349
1.05 - 1.00 282 616 45.8 3.23 15.6 4.54 0.4044 0.2042
1.00 - 0.95 330 738 44.7 3.06 12.5 3.85 0.4504 0.2656
0.95 - 0.90 364 920 39.6 2.64 8.7 2.58 0.7313 0.3751
0.90 - 0.85 446 1159 38.5 2.44 6.8 1.98 0.9863 0.5517
0.85 - 0.83 110 439 25.1 1.17 8.3 1.48 1.1785 0.6504

732_ALERT_1_A Angle Calc 123.6(6), Rep 123.57(7) ...... 8.57 su-Ra
O11 -C11 -C61 1.555 1.555 1.555
732_ALERT_1_A Angle Calc 121.1(7), Rep 121.05(8) ...... 8.75 su-Ra
C21 -C31 -C41 1.555 1.555 1.555
731_ALERT_1_C Bond Calc 1.365(11), Rep 1.365(5) ...... 2.20 su-Ra
C33 -C43 1.555 1.555
...+Numerous similar alerts at A, B and C levels.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.95 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.07 Ratio
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C81

Some terminal methyl groups (notably C91 and in the disordered EtOH) show
high thermal motion, this is not unexpected or unusal for this type of
structure.

413_ALERT_2_B Short Inter XH3 .. XHn H431 .. H912 .. 1.98 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H511 .. H2401 .. 1.90 Ang.
432_ALERT_2_B Short Inter X...Y Contact C43 .. C910 .. 2.99 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H1211 .. H143 .. 2.13 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H83 .. H832 .. 2.12 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14

This is largely owed to the weakness of the high angle data.

232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O11 .. 8.01 su
232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - O123 .. 8.62 su
301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 9
380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8
380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C9
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C13
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O11
797_ALERT_4_C N-Atom in CIF Coordinate List out of Sequence .. N92

no actiona taken here.

910_ALERT_3_A # Missing FCF Reflections Below Th(Min) ........ 36

Very strong reflections overload the detector pixels with synchrotron
radiation.

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 880

Crystals list 16 is attached:

#LIST 16
SAME 0.01 O(12) C(12) C(22) C(32) C(42) C(52) C(62) C(72)
CONT C(82) C(92) N(92) O(92) AND
CONT O(11) C(11) C(21) C(31) C(41) C(51) C(61) C(71) C(81)
CONT C(910) N(91) O(91) AND
CONT O(13) C(13) C(23) C(33) C(43) C(53) C(63) C(73) C(83)
CONT C(93) N(93) O(93)
SAME 0.01 O(1) O(2) C(1) C(2) C(3) C(4) C(5) C(6) C(7)
CONT C(8) C(9) AND
CONT O(2) O(1) C(1) C(2) C(7) C(6) C(5) C(4) C(3) C(9) C(8)
SAME 0.01 O(124) C(120) C(121) AND
CONT O(15) C(15) C(25) AND
CONT O(14) C(140) C(240) AND
CONT O(14) C(14) C(24)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(2) TO O(92,-1)
VIBR .0, 0.00500 = O(11) TO O(92,-1)
VIBR .0, 0.00500 = O(11) TO O(2)
VIBR .0, 0.00500 = O(92) TO O(92,-1)
VIBR .0, 0.00500 = O(92) TO O(2)
VIBR .0, 0.00500 = O(92) TO O(11)
VIBR .0, 0.00500 = O(123) TO O(92,-1)
VIBR .0, 0.00500 = O(123) TO O(2)
VIBR .0, 0.00500 = O(123) TO O(11)
VIBR .0, 0.00500 = O(123) TO O(92)
VIBR .0, 0.00500 = N(91) TO O(92,-1)
VIBR .0, 0.00500 = N(91) TO O(2)
VIBR .0, 0.00500 = N(91) TO O(11)
VIBR .0, 0.00500 = N(91) TO O(92)
VIBR .0, 0.00500 = N(91) TO O(123)
VIBR .0, 0.00500 = O(12) TO O(11,-1)
VIBR .0, 0.00500 = O(15) TO O(11,-1)
VIBR .0, 0.00500 = O(15) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(11,-1)
VIBR .0, 0.00500 = O(93) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(15)
VIBR .0, 0.00500 = O(123) TO O(11,-1)
VIBR .0, 0.00500 = O(123) TO O(12)
VIBR .0, 0.00500 = O(123) TO O(15)
VIBR .0, 0.00500 = O(123) TO O(93)
VIBR .0, 0.00500 = N(92) TO O(11,-1)
VIBR .0, 0.00500 = N(92) TO O(12)
VIBR .0, 0.00500 = N(92) TO O(15)
VIBR .0, 0.00500 = N(92) TO O(93)
VIBR .0, 0.00500 = N(92) TO O(123)
VIBR .0, 0.00500 = O(14) TO O(13)
VIBR .0, 0.00500 = O(91) TO O(13)
VIBR .0, 0.00500 = O(91) TO O(14)
VIBR .0, 0.00500 = O(123) TO O(13)
VIBR .0, 0.00500 = O(123) TO O(14)
VIBR .0, 0.00500 = O(123) TO O(91)
VIBR .0, 0.00500 = O(124) TO O(13)
VIBR .0, 0.00500 = O(124) TO O(14)
VIBR .0, 0.00500 = O(124) TO O(91)
VIBR .0, 0.00500 = O(124) TO O(123)
VIBR .0, 0.00500 = N(93) TO O(13)
VIBR .0, 0.00500 = N(93) TO O(14)
VIBR .0, 0.00500 = N(93) TO O(91)
VIBR .0, 0.00500 = N(93) TO O(123)
VIBR .0, 0.00500 = N(93) TO O(124)
VIBR .0, 0.00200 = O(1) TO C(1)
VIBR .0, 0.00200 = O(2) TO C(1)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(15) TO C(15)
VIBR .0, 0.00200 = O(91) TO N(91)
VIBR .0, 0.00200 = O(92) TO N(92)
VIBR .0, 0.00200 = O(93) TO N(93)
VIBR .0, 0.00200 = O(124) TO C(120)
VIBR .0, 0.00200 = N(91) TO C(71)
VIBR .0, 0.00500 = C(71) TO O(91)
VIBR .0, 0.00200 = N(92) TO C(72)
VIBR .0, 0.00500 = C(72) TO O(92)
VIBR .0, 0.00200 = N(93) TO C(73)
VIBR .0, 0.00500 = C(73) TO O(93)
VIBR .0, 0.00200 = C(1) TO C(2)
VIBR .0, 0.00500 = O(2) TO O(1)
VIBR .0, 0.00500 = C(2) TO O(1)
VIBR .0, 0.00500 = C(2) TO O(2)
VIBR .0, 0.00200 = C(2) TO C(3)
VIBR .0, 0.00200 = C(2) TO C(7)
VIBR .0, 0.00500 = C(3) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(3)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00500 = C(4) TO C(2)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(8)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(5)
VIBR .0, 0.00200 = C(5) TO C(6)
VIBR .0, 0.00500 = C(6) TO C(4)
VIBR .0, 0.00200 = C(6) TO C(7)
VIBR .0, 0.00200 = C(6) TO C(9)
VIBR .0, 0.00500 = C(7) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(7)
VIBR .0, 0.00500 = C(6) TO C(2)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = C(15) TO C(25)
VIBR .0, 0.00500 = C(25) TO O(15)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(51) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(12) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(53) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00200 = C(71) TO C(81)
VIBR .0, 0.00500 = N(91) TO C(61)
VIBR .0, 0.00500 = C(81) TO C(61)
VIBR .0, 0.00500 = C(81) TO N(91)
VIBR .0, 0.00200 = C(72) TO C(82)
VIBR .0, 0.00500 = N(92) TO C(62)
VIBR .0, 0.00500 = C(82) TO C(62)
VIBR .0, 0.00500 = C(82) TO N(92)
VIBR .0, 0.00200 = C(73) TO C(83)
VIBR .0, 0.00500 = N(93) TO C(63)
VIBR .0, 0.00500 = C(83) TO C(63)
VIBR .0, 0.00500 = C(83) TO N(93)
VIBR .0, 0.00200 = C(81) TO C(910)
VIBR .0, 0.00500 = C(910) TO C(71)
VIBR .0, 0.00200 = C(82) TO C(92)
VIBR .0, 0.00500 = C(92) TO C(72)
VIBR .0, 0.00200 = C(83) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(73)
VIBR .0, 0.00200 = C(120) TO C(121)
VIBR .0, 0.00500 = C(121) TO O(124)
VIBR .0, 0.00200 = C(140) TO C(240)
VIBR .0, 0.00500 = C(240) TO O(14)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.08000 = O(1) TO C(1)
U(IJ) .0, 0.04000 = O(2) TO C(1)
U(IJ) .0, 0.04000 = O(11) TO C(11)
U(IJ) .0, 0.04000 = O(12) TO C(12)
U(IJ) .0, 0.04000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = O(14) TO C(14)
U(IJ) .0, 0.04000 = O(15) TO C(15)
U(IJ) .0, 0.04000 = O(91) TO N(91)
U(IJ) .0, 0.04000 = O(92) TO N(92)
U(IJ) .0, 0.04000 = O(93) TO N(93)
U(IJ) .0, 0.04000 = O(124) TO C(120)
U(IJ) .0, 0.04000 = N(91) TO C(71)
U(IJ) .0, 0.04000 = N(92) TO C(72)
U(IJ) .0, 0.04000 = N(93) TO C(73)
U(IJ) .0, 0.04000 = C(1) TO C(2)
U(IJ) .0, 0.04000 = C(2) TO C(3)
U(IJ) .0, 0.04000 = C(2) TO C(7)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.08000 = C(4) TO C(8)
U(IJ) .0, 0.04000 = C(5) TO C(6)
U(IJ) .0, 0.04000 = C(6) TO C(7)
U(IJ) .0, 0.08000 = C(6) TO C(9)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.08000 = C(14) TO C(24)
U(IJ) .0, 0.08000 = C(15) TO C(25)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(71) TO C(81)
U(IJ) .0, 0.04000 = C(72) TO C(82)
U(IJ) .0, 0.04000 = C(73) TO C(83)
U(IJ) .0, 0.08000 = C(81) TO C(910)
U(IJ) .0, 0.08000 = C(82) TO C(92)
U(IJ) .0, 0.08000 = C(83) TO C(93)
U(IJ) .0, 0.08000 = C(120) TO C(121)
U(IJ) .0, 0.08000 = C(140) TO C(240)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DIST 1.50, 0.01 = C(81) TO C(910), C(81) TO C(911)
RESTRAIN 0, 0.05 = C(910,U[ISO]) - 0.05
RESTRAIN 0, 0.05 = C(911,U[ISO]) - 0.05
ANGLE 109, 1 = C(910) TO C(81) TO C(71)
ANGLE 109, 1 = C(911) TO C(81) TO C(71)
DEFINE AVU = 0.333*(O(14,U[11])+ O(14,U[22])
CONT + O(14,U[33]))
RESTRAIN 0, 0.01 = O(14,U[11]) - AVU
RESTRAIN 0, 0.01 = O(14,U[22]) - AVU
RESTRAIN 0, 0.01 = O(14,U[33]) - AVU
RESTRAIN 0.0412,0.01 = O(11,U[11])
RESTRAIN 0.0547,0.01 = O(11,U[22])
RESTRAIN 0.0206,0.01 = O(11,U[33])
RESTRAIN -0.0072,0.01 = O(11,U[23])
RESTRAIN -0.0026,0.01 = O(11,U[13])
RESTRAIN -0.0054,0.01 = O(11,U[12])
RESTRAIN 0.0322,0.01 = C(11,U[11])
RESTRAIN 0.0604,0.01 = C(11,U[22])
RESTRAIN 0.0361,0.01 = C(11,U[33])
RESTRAIN 0.0040,0.01 = C(11,U[23])
RESTRAIN 0.0059,0.01 = C(11,U[13])
RESTRAIN 0.0036,0.01 = C(11,U[12])
RESTRAIN 0.0479,0.01 = C(21,U[11])
RESTRAIN 0.0637,0.01 = C(21,U[22])
RESTRAIN 0.0519,0.01 = C(21,U[33])
RESTRAIN 0.0101,0.01 = C(21,U[23])
RESTRAIN 0.0212,0.01 = C(21,U[13])
RESTRAIN 0.0114,0.01 = C(21,U[12])
RESTRAIN 0.0513,0.01 = C(31,U[11])
RESTRAIN 0.0633,0.01 = C(31,U[22])
RESTRAIN 0.0551,0.01 = C(31,U[33])
RESTRAIN 0.0120,0.01 = C(31,U[23])
RESTRAIN 0.0235,0.01 = C(31,U[13])
RESTRAIN 0.0126,0.01 = C(31,U[12])
RESTRAIN 0.0610,0.01 = C(41,U[11])
RESTRAIN 0.0521,0.01 = C(41,U[22])
RESTRAIN 0.0568,0.01 = C(41,U[33])
RESTRAIN 0.0041,0.01 = C(41,U[23])
RESTRAIN 0.0288,0.01 = C(41,U[13])
RESTRAIN -0.0021,0.01 = C(41,U[12])
RESTRAIN 0.0600,0.01 = C(51,U[11])
RESTRAIN 0.0487,0.01 = C(51,U[22])
RESTRAIN 0.0673,0.01 = C(51,U[33])
RESTRAIN 0.0042,0.01 = C(51,U[23])
RESTRAIN 0.0387,0.01 = C(51,U[13])
RESTRAIN -0.0070,0.01 = C(51,U[12])
RESTRAIN 0.0348,0.01 = C(61,U[11])
RESTRAIN 0.0564,0.01 = C(61,U[22])
RESTRAIN 0.0513,0.01 = C(61,U[33])
RESTRAIN 0.0061,0.01 = C(61,U[23])
RESTRAIN 0.0182,0.01 = C(61,U[13])
RESTRAIN -0.0001,0.01 = C(61,U[12])
RESTRAIN 0.0387,0.01 = C(71,U[11])
RESTRAIN 0.0541,0.01 = C(71,U[22])
RESTRAIN 0.0684,0.01 = C(71,U[33])
RESTRAIN 0.0077,0.01 = C(71,U[23])
RESTRAIN 0.0289,0.01 = C(71,U[13])
RESTRAIN -0.0016,0.01 = C(71,U[12])
RESTRAIN 0.0684,0.01 = C(81,U[11])
RESTRAIN 0.0471,0.01 = C(81,U[22])
RESTRAIN 0.1568,0.01 = C(81,U[33])
RESTRAIN 0.0149,0.01 = C(81,U[23])
RESTRAIN 0.0816,0.01 = C(81,U[13])
RESTRAIN -0.0011,0.01 = C(81,U[12])
RESTRAIN 0.0290,0.01 = N(91,U[11])
RESTRAIN 0.0567,0.01 = N(91,U[22])
RESTRAIN 0.0286,0.01 = N(91,U[33])
RESTRAIN 0.0019,0.01 = N(91,U[23])
RESTRAIN 0.0066,0.01 = N(91,U[13])
RESTRAIN -0.0031,0.01 = N(91,U[12])
RESTRAIN 0.0388,0.01 = O(91,U[11])
RESTRAIN 0.0557,0.01 = O(91,U[22])
RESTRAIN 0.0524,0.01 = O(91,U[33])
RESTRAIN 0.0060,0.01 = O(91,U[23])
RESTRAIN 0.0186,0.01 = O(91,U[13])
RESTRAIN -0.0012,0.01 = O(91,U[12])
RESTRAIN 0.0258,0.01 = O(13,U[11])
RESTRAIN 0.0579,0.01 = O(13,U[22])
RESTRAIN 0.0675,0.01 = O(13,U[33])
RESTRAIN -0.0204,0.01 = O(13,U[23])
RESTRAIN 0.0187,0.01 = O(13,U[13])
RESTRAIN -0.0071,0.01 = O(13,U[12])
RESTRAIN 0.0327,0.01 = C(13,U[11])
RESTRAIN 0.0497,0.01 = C(13,U[22])
RESTRAIN 0.0466,0.01 = C(13,U[33])
RESTRAIN -0.0074,0.01 = C(13,U[23])
RESTRAIN 0.0126,0.01 = C(13,U[13])
RESTRAIN -0.0027,0.01 = C(13,U[12])
RESTRAIN 0.0433,0.01 = C(23,U[11])
RESTRAIN 0.0538,0.01 = C(23,U[22])
RESTRAIN 0.0532,0.01 = C(23,U[33])
RESTRAIN -0.0071,0.01 = C(23,U[23])
RESTRAIN 0.0203,0.01 = C(23,U[13])
RESTRAIN 0.0014,0.01 = C(23,U[12])
RESTRAIN 0.0723,0.01 = C(33,U[11])
RESTRAIN 0.0593,0.01 = C(33,U[22])
RESTRAIN 0.0548,0.01 = C(33,U[33])
RESTRAIN -0.0120,0.01 = C(33,U[23])
RESTRAIN 0.0291,0.01 = C(33,U[13])
RESTRAIN -0.0016,0.01 = C(33,U[12])
RESTRAIN 0.0960,0.01 = C(43,U[11])
RESTRAIN 0.0656,0.01 = C(43,U[22])
RESTRAIN 0.0722,0.01 = C(43,U[33])
RESTRAIN -0.0277,0.01 = C(43,U[23])
RESTRAIN 0.0400,0.01 = C(43,U[13])
RESTRAIN -0.0220,0.01 = C(43,U[12])
RESTRAIN 0.0827,0.01 = C(53,U[11])
RESTRAIN 0.0584,0.01 = C(53,U[22])
RESTRAIN 0.0725,0.01 = C(53,U[33])
RESTRAIN -0.0206,0.01 = C(53,U[23])
RESTRAIN 0.0363,0.01 = C(53,U[13])
RESTRAIN -0.0257,0.01 = C(53,U[12])
RESTRAIN 0.0482,0.01 = C(63,U[11])
RESTRAIN 0.0493,0.01 = C(63,U[22])
RESTRAIN 0.0477,0.01 = C(63,U[33])
RESTRAIN -0.0054,0.01 = C(63,U[23])
RESTRAIN 0.0172,0.01 = C(63,U[13])
RESTRAIN -0.0096,0.01 = C(63,U[12])
RESTRAIN 0.0484,0.01 = C(73,U[11])
RESTRAIN 0.0532,0.01 = C(73,U[22])
RESTRAIN 0.0527,0.01 = C(73,U[33])
RESTRAIN 0.0010,0.01 = C(73,U[23])
RESTRAIN 0.0211,0.01 = C(73,U[13])
RESTRAIN -0.0085,0.01 = C(73,U[12])
RESTRAIN 0.0926,0.01 = C(83,U[11])
RESTRAIN 0.0598,0.01 = C(83,U[22])
RESTRAIN 0.0961,0.01 = C(83,U[33])
RESTRAIN 0.0043,0.01 = C(83,U[23])
RESTRAIN 0.0571,0.01 = C(83,U[13])
RESTRAIN -0.0169,0.01 = C(83,U[12])
RESTRAIN 0.1534,0.01 = C(93,U[11])
RESTRAIN 0.0643,0.01 = C(93,U[22])
RESTRAIN 0.1276,0.01 = C(93,U[33])
RESTRAIN 0.0297,0.01 = C(93,U[23])
RESTRAIN 0.0975,0.01 = C(93,U[13])
RESTRAIN 0.0171,0.01 = C(93,U[12])
RESTRAIN 0.0317,0.01 = N(93,U[11])
RESTRAIN 0.0561,0.01 = N(93,U[22])
RESTRAIN 0.0486,0.01 = N(93,U[33])
RESTRAIN 0.0004,0.01 = N(93,U[23])
RESTRAIN 0.0148,0.01 = N(93,U[13])
RESTRAIN -0.0038,0.01 = N(93,U[12])
RESTRAIN 0.0278,0.01 = O(12,U[11])
RESTRAIN 0.0484,0.01 = O(12,U[22])
RESTRAIN 0.0447,0.01 = O(12,U[33])
RESTRAIN 0.0048,0.01 = O(12,U[23])
RESTRAIN 0.0129,0.01 = O(12,U[13])
RESTRAIN 0.0041,0.01 = O(12,U[12])
RESTRAIN 0.0255,0.01 = C(12,U[11])
RESTRAIN 0.0493,0.01 = C(12,U[22])
RESTRAIN 0.0331,0.01 = C(12,U[33])
RESTRAIN 0.0026,0.01 = C(12,U[23])
RESTRAIN 0.0115,0.01 = C(12,U[13])
RESTRAIN 0.0000,0.01 = C(12,U[12])
RESTRAIN 0.0336,0.01 = C(22,U[11])
RESTRAIN 0.0554,0.01 = C(22,U[22])
RESTRAIN 0.0381,0.01 = C(22,U[33])
RESTRAIN 0.0002,0.01 = C(22,U[23])
RESTRAIN 0.0151,0.01 = C(22,U[13])
RESTRAIN -0.0071,0.01 = C(22,U[12])
RESTRAIN 0.0306,0.01 = C(32,U[11])
RESTRAIN 0.0719,0.01 = C(32,U[22])
RESTRAIN 0.0394,0.01 = C(32,U[33])
RESTRAIN -0.0008,0.01 = C(32,U[23])
RESTRAIN 0.0127,0.01 = C(32,U[13])
RESTRAIN -0.0119,0.01 = C(32,U[12])
RESTRAIN 0.0234,0.01 = C(42,U[11])
RESTRAIN 0.0794,0.01 = C(42,U[22])
RESTRAIN 0.0481,0.01 = C(42,U[33])
RESTRAIN 0.0053,0.01 = C(42,U[23])
RESTRAIN 0.0074,0.01 = C(42,U[13])
RESTRAIN -0.0027,0.01 = C(42,U[12])
RESTRAIN 0.0235,0.01 = C(52,U[11])
RESTRAIN 0.0651,0.01 = C(52,U[22])
RESTRAIN 0.0465,0.01 = C(52,U[33])
RESTRAIN 0.0085,0.01 = C(52,U[23])
RESTRAIN 0.0072,0.01 = C(52,U[13])
RESTRAIN 0.0049,0.01 = C(52,U[12])
RESTRAIN 0.0228,0.01 = C(62,U[11])
RESTRAIN 0.0516,0.01 = C(62,U[22])
RESTRAIN 0.0327,0.01 = C(62,U[33])
RESTRAIN 0.0047,0.01 = C(62,U[23])
RESTRAIN 0.0089,0.01 = C(62,U[13])
RESTRAIN 0.0025,0.01 = C(62,U[12])
RESTRAIN 0.0271,0.01 = C(72,U[11])
RESTRAIN 0.0483,0.01 = C(72,U[22])
RESTRAIN 0.0354,0.01 = C(72,U[33])
RESTRAIN 0.0050,0.01 = C(72,U[23])
RESTRAIN 0.0104,0.01 = C(72,U[13])
RESTRAIN 0.0026,0.01 = C(72,U[12])
RESTRAIN 0.0403,0.01 = C(82,U[11])
RESTRAIN 0.0492,0.01 = C(82,U[22])
RESTRAIN 0.0586,0.01 = C(82,U[33])
RESTRAIN 0.0074,0.01 = C(82,U[23])
RESTRAIN 0.0158,0.01 = C(82,U[13])
RESTRAIN 0.0070,0.01 = C(82,U[12])
RESTRAIN 0.0557,0.01 = C(92,U[11])
RESTRAIN 0.0587,0.01 = C(92,U[22])
RESTRAIN 0.0700,0.01 = C(92,U[33])
RESTRAIN 0.0237,0.01 = C(92,U[23])
RESTRAIN 0.0100,0.01 = C(92,U[13])
RESTRAIN 0.0059,0.01 = C(92,U[12])
RESTRAIN 0.0265,0.01 = N(92,U[11])
RESTRAIN 0.0507,0.01 = N(92,U[22])
RESTRAIN 0.0341,0.01 = N(92,U[33])
RESTRAIN 0.0019,0.01 = N(92,U[23])
RESTRAIN 0.0121,0.01 = N(92,U[13])
RESTRAIN -0.0014,0.01 = N(92,U[12])
RESTRAIN 0.0691,0.01 = O(1,U[11])
RESTRAIN 0.0773,0.01 = O(1,U[22])
RESTRAIN 0.0579,0.01 = O(1,U[33])
RESTRAIN 0.0050,0.01 = O(1,U[23])
RESTRAIN 0.0153,0.01 = O(1,U[13])
RESTRAIN 0.0062,0.01 = O(1,U[12])
RESTRAIN 0.0435,0.01 = O(2,U[11])
RESTRAIN 0.0930,0.01 = O(2,U[22])
RESTRAIN 0.0385,0.01 = O(2,U[33])
RESTRAIN 0.0044,0.01 = O(2,U[23])
RESTRAIN 0.0030,0.01 = O(2,U[13])
RESTRAIN 0.0013,0.01 = O(2,U[12])
RESTRAIN 0.0427,0.01 = C(1,U[11])
RESTRAIN 0.0787,0.01 = C(1,U[22])
RESTRAIN 0.0406,0.01 = C(1,U[33])
RESTRAIN 0.0027,0.01 = C(1,U[23])
RESTRAIN 0.0085,0.01 = C(1,U[13])
RESTRAIN 0.0028,0.01 = C(1,U[12])
RESTRAIN 0.0365,0.01 = C(2,U[11])
RESTRAIN 0.0757,0.01 = C(2,U[22])
RESTRAIN 0.0351,0.01 = C(2,U[33])
RESTRAIN -0.0016,0.01 = C(2,U[23])
RESTRAIN 0.0070,0.01 = C(2,U[13])
RESTRAIN -0.0023,0.01 = C(2,U[12])
RESTRAIN 0.0357,0.01 = C(3,U[11])
RESTRAIN 0.0779,0.01 = C(3,U[22])
RESTRAIN 0.0392,0.01 = C(3,U[33])
RESTRAIN 0.0008,0.01 = C(3,U[23])
RESTRAIN 0.0065,0.01 = C(3,U[13])
RESTRAIN -0.0056,0.01 = C(3,U[12])
RESTRAIN 0.0391,0.01 = C(4,U[11])
RESTRAIN 0.0845,0.01 = C(4,U[22])
RESTRAIN 0.0462,0.01 = C(4,U[33])
RESTRAIN 0.0089,0.01 = C(4,U[23])
RESTRAIN 0.0107,0.01 = C(4,U[13])
RESTRAIN -0.0040,0.01 = C(4,U[12])
RESTRAIN 0.0394,0.01 = C(5,U[11])
RESTRAIN 0.1005,0.01 = C(5,U[22])
RESTRAIN 0.0393,0.01 = C(5,U[33])
RESTRAIN 0.0110,0.01 = C(5,U[23])
RESTRAIN 0.0083,0.01 = C(5,U[13])
RESTRAIN -0.0019,0.01 = C(5,U[12])
RESTRAIN 0.0513,0.01 = C(6,U[11])
RESTRAIN 0.1024,0.01 = C(6,U[22])
RESTRAIN 0.0363,0.01 = C(6,U[33])
RESTRAIN -0.0001,0.01 = C(6,U[23])
RESTRAIN 0.0008,0.01 = C(6,U[13])
RESTRAIN -0.0113,0.01 = C(6,U[12])
RESTRAIN 0.0516,0.01 = C(7,U[11])
RESTRAIN 0.0838,0.01 = C(7,U[22])
RESTRAIN 0.0389,0.01 = C(7,U[33])
RESTRAIN -0.0046,0.01 = C(7,U[23])
RESTRAIN 0.0036,0.01 = C(7,U[13])
RESTRAIN -0.0104,0.01 = C(7,U[12])
RESTRAIN 0.0672,0.01 = C(8,U[11])
RESTRAIN 0.0884,0.01 = C(8,U[22])
RESTRAIN 0.0767,0.01 = C(8,U[33])
RESTRAIN 0.0187,0.01 = C(8,U[23])
RESTRAIN 0.0157,0.01 = C(8,U[13])
RESTRAIN -0.0116,0.01 = C(8,U[12])
RESTRAIN 0.0867,0.01 = C(9,U[11])
RESTRAIN 0.1412,0.01 = C(9,U[22])
RESTRAIN 0.0454,0.01 = C(9,U[33])
RESTRAIN -0.0031,0.01 = C(9,U[23])
RESTRAIN -0.0138,0.01 = C(9,U[13])
RESTRAIN -0.0309,0.01 = C(9,U[12])
END

;
#end of refcif
_cell_length_a                   12.7241(13)
_cell_length_b                   23.184(7)
_cell_length_c                   14.962(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.029(7)
_cell_angle_gamma                90
_cell_volume                     4196.8(14)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0010 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0020 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2280 0.3590 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C80 H100 Mn6 N6 O24
# Dc = 1.47 Fooo = 1992.00 Mu = 9.53 M = 929.63
# Found Formula = C84 H108 Mn6 N6 O24
# Dc = 1.52 FOOO = 1992.00 Mu = 9.56 M = 957.69

_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_weight         1915.38

_cell_measurement_reflns_used    3824
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    300

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.16

_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.956

# Sheldrick geometric approximatio 0.87 0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         500000
_diffrn_reflns_number            21787
_reflns_number_total             2449
_diffrn_reflns_av_R_equivalents  0.143
# Number of reflections with Friedels Law is 2449
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 5115

_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         14.825
_diffrn_measured_fraction_theta_max 0.479

_diffrn_reflns_theta_full        11.267
_diffrn_measured_fraction_theta_full 0.509

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              15

#_oxford_diffrn_Wilson_B_factor 0.81
#_oxford_diffrn_Wilson_scale 5.77

_atom_sites_solution_primary     'From ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.52
_refine_diff_density_max         0.41

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     880
_refine_ls_number_parameters     538
#_oxford_refine_ls_R_factor_ref 0.0910
_refine_ls_wR_factor_ref         0.0889
_refine_ls_goodness_of_fit_ref   0.9931
_refine_ls_shift/su_max          0.008743

# The values computed from all data
#_oxford_reflns_number_all 2362
_refine_ls_R_factor_all          0.0910
_refine_ls_wR_factor_all         0.0889

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1590
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_gt          0.0813

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1993).
SMART: Area-Detector Software Package; Madison, WI.

Siemens Industrial Automation, Inc (1995).
SAINT: Area-Detector Integration Software.; Madison, WI.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.01859(7) -0.00115(15) 0.11275(6) 0.0469 1.0000 Uani . . . . . . .
Mn2 Mn 0.12868(6) 0.11735(11) 0.05934(6) 0.0401 1.0000 Uani . . . . . . .
Mn3 Mn -0.07746(6) 0.12561(10) 0.14300(6) 0.0413 1.0000 Uani . . . . . . .
O123 O 0.0255(3) 0.0828(6) 0.1072(3) 0.0447 1.0000 Uani . U . . . . .
O11 O -0.0176(3) -0.0827(3) 0.0969(3) 0.0417 1.0000 Uani D U . . . . .
C11 C -0.0316(4) -0.1121(3) 0.1710(3) 0.0391 1.0000 Uani D U . . . . .
C21 C 0.0030(5) -0.1693(3) 0.1824(3) 0.0504 1.0000 Uani D U . . . . .
C31 C -0.0074(5) -0.2015(3) 0.2559(4) 0.0555 1.0000 Uani D U . . . . .
C41 C -0.0529(5) -0.1787(4) 0.3195(4) 0.0552 1.0000 Uani D U . . . . .
C51 C -0.0910(5) -0.1228(4) 0.3081(3) 0.0509 1.0000 Uani D U . . . . .
C61 C -0.0848(4) -0.0889(3) 0.2327(3) 0.0413 1.0000 Uani D U . . . . .
C71 C -0.1365(4) -0.0314(3) 0.2194(3) 0.0545 1.0000 Uani D U . . . . .
C81 C -0.2312(5) -0.0198(4) 0.2522(5) 0.0780 1.0000 Uani D U . . . . .
N91 N -0.1034(3) 0.0065(3) 0.1706(3) 0.0393 1.0000 Uani D U . . . . .
O91 O -0.1598(3) 0.0600(3) 0.1549(3) 0.0443 1.0000 Uani D U . . . . .
O13 O -0.1811(3) 0.1707(4) 0.1727(3) 0.0485 1.0000 Uani D U . . . . .
C13 C -0.1553(4) 0.2212(3) 0.2237(4) 0.0436 1.0000 Uani D U . . . . .
C23 C -0.2175(4) 0.2352(4) 0.2825(4) 0.0473 1.0000 Uani D U . . . . .
C33 C -0.1956(4) 0.2837(4) 0.3361(4) 0.0571 1.0000 Uani D U . . . . .
C43 C -0.1100(6) 0.3192(4) 0.3361(5) 0.0728 1.0000 Uani D U . . . . .
C53 C -0.0497(5) 0.3076(4) 0.2760(5) 0.0659 1.0000 Uani D U . . . . .
C63 C -0.0702(4) 0.2590(3) 0.2188(3) 0.0424 1.0000 Uani D U . . . . .
C73 C -0.0053(5) 0.2500(3) 0.1542(4) 0.0495 1.0000 Uani D U . . . . .
C83 C 0.0568(5) 0.2980(4) 0.1304(5) 0.0763 1.0000 Uani D U . . . . .
C93 C -0.0209(8) 0.3456(5) 0.0816(7) 0.1026 1.0000 Uani D U . . . . .
N93 N 0.0028(4) 0.1984(3) 0.1244(3) 0.0424 1.0000 Uani D U . . . . .
O93 O 0.0598(3) 0.1921(3) 0.0580(2) 0.0459 1.0000 Uani D U . . . . .
O12 O 0.2352(2) 0.1495(3) 0.0130(2) 0.0392 1.0000 Uani D U . . . . .
C12 C 0.3433(3) 0.1330(3) 0.0507(4) 0.0329 1.0000 Uani D U . . . . .
C22 C 0.4239(3) 0.1761(3) 0.0678(4) 0.0415 1.0000 Uani D U . . . . .
C32 C 0.5332(3) 0.1628(3) 0.1017(5) 0.0496 1.0000 Uani D U . . . . .
C42 C 0.5674(3) 0.1074(4) 0.1228(5) 0.0492 1.0000 Uani D U . . . . .
C52 C 0.4898(3) 0.0641(3) 0.1078(4) 0.0475 1.0000 Uani D U . . . . .
C62 C 0.3766(2) 0.0758(3) 0.0726(4) 0.0358 1.0000 Uani D U . . . . .
C72 C 0.2975(3) 0.0278(2) 0.0609(4) 0.0345 1.0000 Uani D U . . . . .
C82 C 0.3342(3) -0.0319(3) 0.0593(4) 0.0459 1.0000 Uani D U . . . . .
C92 C 0.3568(5) -0.0594(5) 0.1557(5) 0.0694 1.0000 Uani D U . . . . .
N92 N 0.1943(3) 0.0395(3) 0.0543(3) 0.0368 1.0000 Uani D U . . . . .
O92 O 0.1207(3) -0.0071(3) 0.0387(2) 0.0398 1.0000 Uani D U . . . . .
O1 O 0.2125(5) 0.0588(3) 0.3290(2) 0.0671 1.0000 Uani D U . . . . .
O2 O 0.1408(3) -0.0208(3) 0.2428(2) 0.0570 1.0000 Uani D U . . . . .
C1 C 0.1987(5) 0.0043(3) 0.3184(2) 0.0508 1.0000 Uani D U . . . . .
C2 C 0.2511(4) -0.0332(3) 0.4022(3) 0.0513 1.0000 Uani D U . . . . .
C3 C 0.2198(4) -0.0905(3) 0.4022(2) 0.0503 1.0000 Uani D U . . . . .
C4 C 0.2653(4) -0.1245(3) 0.4810(2) 0.0562 1.0000 Uani D U . . . . .
C5 C 0.3440(4) -0.1014(3) 0.5583(3) 0.0625 1.0000 Uani D U . . . . .
C6 C 0.3788(4) -0.0451(3) 0.5573(3) 0.0625 1.0000 Uani D U . . . . .
C7 C 0.3307(4) -0.0105(3) 0.4799(3) 0.0609 1.0000 Uani D U . . . . .
C8 C 0.2307(5) -0.1872(4) 0.4812(3) 0.0705 1.0000 Uani D U . . . . .
C9 C 0.4660(6) -0.0201(4) 0.6426(4) 0.0973 1.0000 Uani D U . . . . .
O15 O 0.2389(3) 0.1266(4) 0.2027(3) 0.0542 1.0000 Uani D U . . . . .
C15 C 0.2859(5) 0.1781(4) 0.2494(4) 0.0618 1.0000 Uani D U . . . . .
C25 C 0.3961(5) 0.1696(6) 0.3161(4) 0.0732 1.0000 Uani D U . . . . .
O124 O -0.1674(3) 0.1385(5) -0.0182(3) 0.0512 1.0000 Uani D U . . . . .
C120 C -0.2050(6) 0.1919(5) -0.0648(5) 0.0597 1.0000 Uani D U . . . . .
C121 C -0.2942(6) 0.2172(6) -0.0380(5) 0.0793 1.0000 Uani D U . . . . .
O14 O 0.0274(3) 0.1209(5) 0.2973(3) 0.0541 1.0000 Uani D U . . . . .
C14 C -0.0239(8) 0.1253(7) 0.3703(7) 0.078(2) 0.7000 Uiso D U . . 1 . .
C24 C 0.0161(9) 0.0828(10) 0.4434(7) 0.084(2) 0.7000 Uiso D U . . 1 . .
C140 C 0.0389(16) 0.1426(13) 0.3890(9) 0.052(4) 0.3000 Uiso D U . . 2 . .
C240 C 0.1174(15) 0.110(2) 0.4626(8) 0.054(3) 0.3000 Uiso D U . . 2 . .
C910 C -0.3287(7) -0.0563(9) 0.1989(10) 0.086(3) 0.6000 Uiso D U . . 3 . .
C911 C -0.264(3) -0.0745(9) 0.290(3) 0.26(2) 0.4000 Uiso D . . . 4 . .
H14 H 0.0861 0.1015 0.3075 0.0770 1.0000 Uiso . . . . . . .
H15 H 0.2301 0.1042 0.2446 0.0794 1.0000 Uiso . . . . . . .
H124 H -0.1183 0.1236 -0.0390 0.0750 1.0000 Uiso . . . . . . .
H31 H 0.1678 -0.1067 0.3481 0.0594 1.0000 Uiso . . . . . . .
H51 H 0.3738 -0.1243 0.6127 0.0732 1.0000 Uiso . . . . . . .
H71 H 0.3513 0.0289 0.4804 0.0703 1.0000 Uiso . . . . . . .
H81 H 0.2690 -0.2043 0.5399 0.0842 1.0000 Uiso . . . . . . .
H82 H 0.1533 -0.1892 0.4714 0.0842 1.0000 Uiso . . . . . . .
H83 H 0.2478 -0.2074 0.4322 0.0842 1.0000 Uiso . . . . . . .
H91 H 0.4806 0.0189 0.6302 0.1079 1.0000 Uiso . . . . . . .
H92 H 0.4404 -0.0215 0.6956 0.1079 1.0000 Uiso . . . . . . .
H93 H 0.5323 -0.0420 0.6549 0.1079 1.0000 Uiso . . . . . . .
H141 H -0.0101 0.1617 0.3983 0.0937 0.7000 Uiso . . . . 1 . .
H142 H -0.1022 0.1202 0.3414 0.0937 0.7000 Uiso . . . . 1 . .
H143 H 0.0635 0.1809 0.3932 0.0610 0.3000 Uiso . . . . 2 . .
H144 H -0.0332 0.1414 0.3975 0.0610 0.3000 Uiso . . . . 2 . .
H151 H 0.2387 0.1926 0.2822 0.0747 1.0000 Uiso . . . . . . .
H152 H 0.2910 0.2053 0.2033 0.0747 1.0000 Uiso . . . . . . .
H1201 H -0.1448 0.2179 -0.0495 0.0692 1.0000 Uiso . . . . . . .
H1202 H -0.2294 0.1848 -0.1304 0.0692 1.0000 Uiso . . . . . . .
H211 H 0.0341 -0.1865 0.1384 0.0626 1.0000 Uiso . . . . . . .
H221 H 0.4019 0.2155 0.0558 0.0507 1.0000 Uiso . . . . . . .
H231 H -0.2763 0.2102 0.2850 0.0574 1.0000 Uiso . . . . . . .
H241 H -0.0235 0.0855 0.4872 0.1004 0.7000 Uiso . . . . 1 . .
H242 H 0.0910 0.0855 0.4707 0.1004 0.7000 Uiso . . . . 1 . .
H243 H -0.0012 0.0440 0.4138 0.1004 0.7000 Uiso . . . . 1 . .
H251 H 0.4232 0.2051 0.3449 0.0827 1.0000 Uiso . . . . . . .
H252 H 0.3917 0.1424 0.3625 0.0827 1.0000 Uiso . . . . . . .
H253 H 0.4440 0.1551 0.2836 0.0827 1.0000 Uiso . . . . . . .
H311 H 0.0168 -0.2407 0.2627 0.0670 1.0000 Uiso . . . . . . .
H321 H 0.5870 0.1929 0.1108 0.0591 1.0000 Uiso . . . . . . .
H331 H -0.2412 0.2933 0.3736 0.0704 1.0000 Uiso . . . . . . .
H411 H -0.0579 -0.2011 0.3715 0.0697 1.0000 Uiso . . . . . . .
H421 H 0.6440 0.0987 0.1482 0.0577 1.0000 Uiso . . . . . . .
H431 H -0.0906 0.3508 0.3783 0.0936 1.0000 Uiso . . . . . . .
H511 H -0.1224 -0.1067 0.3527 0.0661 1.0000 Uiso . . . . . . .
H521 H 0.5136 0.0252 0.1215 0.0567 1.0000 Uiso . . . . . . .
H531 H 0.0072 0.3335 0.2729 0.0819 1.0000 Uiso . . . . . . .
H811 H -0.2110 -0.0277 0.3181 0.1054 0.6000 Uiso . . . . 3 . .
H812 H -0.2513 0.0196 0.2417 0.1054 0.6000 Uiso . . . . 3 . .
H813 H -0.2104 0.0077 0.3021 0.1054 0.4000 Uiso . . . . 4 . .
H814 H -0.2904 -0.0051 0.2024 0.1054 0.4000 Uiso . . . . 4 . .
H821 H 0.4000 -0.0327 0.0419 0.0544 1.0000 Uiso . . . . . . .
H822 H 0.2783 -0.0535 0.0148 0.0544 1.0000 Uiso . . . . . . .
H831 H 0.1078 0.3130 0.1863 0.1017 1.0000 Uiso . . . . . . .
H832 H 0.0962 0.2846 0.0898 0.1017 1.0000 Uiso . . . . . . .
H911 H -0.3882 -0.0492 0.2235 0.1035 0.6000 Uiso . . . . 3 . .
H912 H -0.3073 -0.0967 0.2123 0.1035 0.6000 Uiso . . . . 3 . .
H913 H -0.3475 -0.0494 0.1359 0.1035 0.6000 Uiso . . . . 3 . .
H914 H -0.3272 -0.0673 0.3098 0.3080 0.4000 Uiso . . . . 4 . .
H915 H -0.2063 -0.0895 0.3383 0.3080 0.4000 Uiso . . . . 4 . .
H916 H -0.2862 -0.1022 0.2386 0.3080 0.4000 Uiso . . . . 4 . .
H921 H 0.3808 -0.0980 0.1540 0.0789 1.0000 Uiso . . . . . . .
H922 H 0.4131 -0.0381 0.2005 0.0789 1.0000 Uiso . . . . . . .
H923 H 0.2914 -0.0589 0.1734 0.0789 1.0000 Uiso . . . . . . .
H931 H 0.0201 0.3763 0.0667 0.1352 1.0000 Uiso . . . . . . .
H932 H -0.0601 0.3592 0.1220 0.1352 1.0000 Uiso . . . . . . .
H933 H -0.0717 0.3309 0.0255 0.1352 1.0000 Uiso . . . . . . .
H1211 H -0.3159 0.2520 -0.0710 0.0926 1.0000 Uiso . . . . . . .
H1212 H -0.2705 0.2240 0.0277 0.0926 1.0000 Uiso . . . . . . .
H1213 H -0.3551 0.1909 -0.0532 0.0926 1.0000 Uiso . . . . . . .
H2401 H 0.1169 0.1247 0.5219 0.0635 0.3000 Uiso . . . . 2 . .
H2402 H 0.1846 0.1095 0.4549 0.0635 0.3000 Uiso . . . . 2 . .
H2403 H 0.0879 0.0700 0.4592 0.0635 0.3000 Uiso . . . . 2 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0226(5) 0.091(6) 0.0282(5) 0.0002(12) 0.0096(4) -0.0021(10)
Mn2 0.0240(5) 0.062(5) 0.0374(6) 0.0024(10) 0.0134(4) -0.0013(9)
Mn3 0.0259(5) 0.060(5) 0.0407(6) -0.0018(10) 0.0143(4) 0.0010(8)
O123 0.034(2) 0.061(4) 0.044(2) -0.002(3) 0.0192(16) -0.007(2)
O11 0.0268(18) 0.061(4) 0.0359(18) 0.006(2) 0.0069(14) -0.001(2)
C11 0.025(3) 0.058(5) 0.032(3) 0.002(3) 0.006(2) -0.002(4)
C21 0.051(4) 0.064(5) 0.041(3) 0.004(4) 0.022(3) 0.012(5)
C31 0.059(3) 0.059(6) 0.050(3) 0.013(4) 0.019(3) 0.015(5)
C41 0.059(4) 0.061(5) 0.055(3) 0.018(4) 0.031(3) 0.005(5)
C51 0.062(4) 0.048(5) 0.057(3) 0.000(4) 0.039(3) -0.011(5)
C61 0.031(3) 0.049(4) 0.049(3) 0.002(4) 0.021(2) -0.010(4)
C71 0.061(3) 0.060(4) 0.054(4) 0.011(4) 0.034(3) 0.008(4)
C81 0.067(3) 0.037(7) 0.158(5) 0.015(5) 0.075(3) -0.005(3)
N91 0.031(2) 0.051(4) 0.033(2) -0.001(4) 0.005(2) -0.007(3)
O91 0.0296(19) 0.057(3) 0.051(2) 0.000(3) 0.0190(18) -0.001(3)
O13 0.0275(18) 0.054(4) 0.068(3) -0.010(3) 0.0217(18) -0.013(3)
C13 0.038(3) 0.054(6) 0.039(3) -0.002(4) 0.013(2) -0.008(4)
C23 0.037(3) 0.058(6) 0.049(3) -0.003(4) 0.016(2) -0.003(4)
C33 0.066(4) 0.062(6) 0.048(4) -0.005(4) 0.024(3) 0.000(4)
C43 0.105(4) 0.064(7) 0.064(4) -0.027(5) 0.047(3) -0.026(5)
C53 0.077(4) 0.063(6) 0.067(4) -0.027(4) 0.035(3) -0.026(4)
C63 0.041(3) 0.049(6) 0.039(3) -0.007(4) 0.015(2) -0.009(4)
C73 0.044(3) 0.053(4) 0.059(4) 0.004(4) 0.028(3) 0.002(4)
C83 0.087(4) 0.062(5) 0.105(5) 0.001(5) 0.067(4) -0.010(4)
C93 0.159(6) 0.064(7) 0.115(5) 0.030(6) 0.086(4) 0.010(6)
N93 0.022(2) 0.061(3) 0.048(3) -0.007(3) 0.0168(18) -0.004(3)
O93 0.036(2) 0.060(5) 0.050(2) 0.002(3) 0.0248(17) 0.000(3)
O12 0.0264(14) 0.050(5) 0.044(2) 0.005(3) 0.0149(15) 0.003(2)
C12 0.0247(17) 0.050(4) 0.025(3) 0.001(5) 0.010(2) -0.002(2)
C22 0.0309(19) 0.054(5) 0.045(3) -0.005(5) 0.019(2) -0.007(3)
C32 0.0296(19) 0.071(5) 0.049(4) 0.001(6) 0.014(3) -0.009(4)
C42 0.021(2) 0.077(5) 0.046(4) 0.007(6) 0.005(3) -0.003(3)
C52 0.0222(18) 0.067(5) 0.053(3) 0.011(5) 0.012(2) 0.002(3)
C62 0.0214(17) 0.051(4) 0.036(3) 0.002(5) 0.010(2) 0.001(2)
C72 0.0233(18) 0.049(4) 0.031(3) -0.004(4) 0.008(2) 0.000(2)
C82 0.028(3) 0.050(4) 0.058(3) -0.005(5) 0.012(3) 0.003(3)
C92 0.059(4) 0.063(7) 0.076(4) 0.020(5) 0.006(3) 0.009(5)
N92 0.0211(17) 0.055(4) 0.035(2) 0.008(3) 0.0092(19) -0.001(2)
O92 0.0241(18) 0.059(5) 0.0358(17) 0.004(3) 0.0080(15) -0.004(2)
O1 0.068(3) 0.077(4) 0.049(3) -0.001(4) 0.008(2) 0.002(5)
O2 0.042(2) 0.087(6) 0.0341(17) 0.004(3) -0.0002(15) 0.005(3)
C1 0.036(3) 0.078(4) 0.039(3) 0.000(3) 0.011(2) 0.001(5)
C2 0.036(3) 0.079(5) 0.034(2) -0.002(3) 0.004(2) -0.008(4)
C3 0.035(3) 0.078(5) 0.035(3) -0.002(4) 0.006(2) -0.005(4)
C4 0.045(3) 0.086(5) 0.038(3) 0.005(3) 0.012(2) -0.006(4)
C5 0.044(3) 0.100(5) 0.038(3) 0.010(4) 0.005(2) -0.006(5)
C6 0.042(3) 0.102(5) 0.037(3) 0.002(4) 0.003(2) -0.012(4)
C7 0.053(3) 0.086(6) 0.036(3) -0.005(3) 0.002(2) -0.016(4)
C8 0.064(4) 0.086(5) 0.058(4) 0.011(5) 0.014(3) -0.008(5)
C9 0.086(4) 0.139(7) 0.044(3) 0.004(5) -0.014(3) -0.037(5)
O15 0.043(2) 0.080(11) 0.036(2) -0.003(3) 0.0072(17) -0.011(3)
C15 0.049(3) 0.088(14) 0.052(4) -0.020(7) 0.022(3) -0.013(6)
C25 0.075(4) 0.07(3) 0.058(4) 0.014(7) -0.004(3) -0.031(7)
O124 0.046(2) 0.049(13) 0.056(3) -0.001(3) 0.0113(19) -0.010(3)
C120 0.072(5) 0.041(15) 0.065(5) -0.006(7) 0.021(4) -0.004(7)
C121 0.076(5) 0.088(19) 0.073(5) 0.015(8) 0.022(4) 0.026(7)
O14 0.056(2) 0.042(7) 0.057(2) -0.006(3) 0.0071(16) 0.010(3)

_refine_ls_extinction_method     None
#_oxford_refine_ls_scale 0.4700(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_555 2.414(3) yes
Mn1 . Mn2 . 3.292(4) yes
Mn1 . Mn3 . 3.268(4) yes
Mn1 . O123 . 1.952(12) yes
Mn1 . O11 . 1.943(8) yes
Mn1 . N91 . 2.006(3) yes
Mn1 . O92 . 1.956(3) yes
Mn1 . O2 . 2.131(4) yes
Mn2 . O11 2_555 2.463(5) yes
Mn2 . Mn3 . 3.2428(11) yes
Mn2 . O123 . 1.860(7) yes
Mn2 . O93 . 1.940(7) yes
Mn2 . O12 . 1.859(4) yes
Mn2 . N92 . 1.999(5) yes
Mn2 . O15 . 2.180(4) yes
Mn3 . O123 . 1.850(8) yes
Mn3 . O91 . 1.886(7) yes
Mn3 . O13 . 1.842(6) yes
Mn3 . N93 . 2.036(6) yes
Mn3 . O124 . 2.347(5) yes
Mn3 . O14 . 2.284(4) yes
O11 . C11 . 1.360(5) yes
C11 . C21 . 1.391(6) yes
C11 . C61 . 1.409(5) yes
C21 . C31 . 1.369(5) yes
C21 . H211 . 0.954 no
C31 . C41 . 1.364(5) yes
C31 . H311 . 0.955 no
C41 . C51 . 1.376(7) yes
C41 . H411 . 0.952 no
C51 . C61 . 1.397(5) yes
C51 . H511 . 0.953 no
C61 . C71 . 1.472(7) yes
C71 . C81 . 1.460(5) yes
C71 . N91 . 1.293(6) yes
C81 . C910 . 1.509(6) yes
C81 . H811 . 0.957 no
C81 . H812 . 0.947 no
N91 . O91 . 1.416(7) yes
O13 . C13 . 1.379(7) yes
C13 . C23 . 1.392(5) yes
C13 . C63 . 1.412(5) yes
C23 . C33 . 1.360(6) yes
C23 . H231 . 0.955 no
C33 . C43 . 1.365(5) yes
C33 . H331 . 0.950 no
C43 . C53 . 1.378(5) yes
C43 . H431 . 0.948 no
C53 . C63 . 1.389(6) yes
C53 . H531 . 0.953 no
C63 . C73 . 1.468(4) yes
C73 . C83 . 1.472(7) yes
C73 . N93 . 1.290(6) yes
C83 . C93 . 1.510(8) yes
C83 . H831 . 0.951 no
C83 . H832 . 0.952 no
C93 . H931 . 0.949 no
C93 . H932 . 0.949 no
C93 . H933 . 0.950 no
N93 . O93 . 1.407(4) yes
O12 . C12 . 1.370(4) yes
C12 . C22 . 1.398(5) yes
C12 . C62 . 1.400(6) yes
C22 . C32 . 1.361(5) yes
C22 . H221 . 0.956 no
C32 . C42 . 1.362(6) yes
C32 . H321 . 0.955 no
C42 . C52 . 1.377(5) yes
C42 . H421 . 0.952 no
C52 . C62 . 1.399(4) yes
C52 . H521 . 0.954 no
C62 . C72 . 1.474(5) yes
C72 . C82 . 1.463(7) yes
C72 . N92 . 1.314(4) yes
C82 . C92 . 1.521(7) yes
C82 . H821 . 0.951 no
C82 . H822 . 0.953 no
C92 . H921 . 0.949 no
C92 . H922 . 0.954 no
C92 . H923 . 0.948 no
N92 . O92 . 1.403(5) yes
O1 . C1 . 1.279(6) yes
O2 . C1 . 1.282(4) yes
C1 . C2 . 1.501(4) yes
C2 . C3 . 1.388(5) yes
C2 . C7 . 1.387(4) yes
C3 . C4 . 1.386(4) yes
C3 . H31 . 0.949 no
C4 . C5 . 1.382(4) yes
C4 . C8 . 1.519(6) yes
C5 . C6 . 1.382(5) yes
C5 . H51 . 0.947 no
C6 . C7 . 1.386(4) yes
C6 . C9 . 1.522(5) yes
C7 . H71 . 0.949 no
C8 . H81 . 0.950 no
C8 . H82 . 0.951 no
C8 . H83 . 0.951 no
C9 . H91 . 0.952 no
C9 . H92 . 0.947 no
C9 . H93 . 0.952 no
O15 . C15 . 1.417(7) yes
O15 . H15 . 0.848 no
C15 . C25 . 1.462(6) yes
C15 . H151 . 0.947 no
C15 . H152 . 0.951 no
C25 . H251 . 0.945 no
C25 . H252 . 0.950 no
C25 . H253 . 0.951 no
O124 . C120 . 1.428(8) yes
O124 . H124 . 0.851 no
C120 . C121 . 1.441(7) yes
C120 . H1201 . 0.946 no
C120 . H1202 . 0.948 no
C121 . H1211 . 0.941 no
C121 . H1212 . 0.947 no
C121 . H1213 . 0.957 no
O14 . C14 . 1.438(7) yes
O14 . H14 . 0.845 no
C14 . C24 . 1.442(8) yes
C14 . H141 . 0.935 no
C14 . H142 . 0.964 no
C24 . H241 . 0.945 no
C24 . H242 . 0.915 no
C24 . H243 . 0.997 no
C140 . C240 . 1.445(8) yes
C140 . H143 . 0.938 no
C140 . H144 . 0.964 no
C240 . H2401 . 0.949 no
C240 . H2402 . 0.899 no
C240 . H2403 . 1.003 no
C910 . H911 . 0.953 no
C910 . H912 . 0.979 no
C910 . H913 . 0.912 no
C911 . H914 . 0.956 no
C911 . H915 . 0.923 no
C911 . H916 . 0.975 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_555 Mn1 . Mn2 . 87.11(17) yes
O92 2_555 Mn1 . Mn3 . 82.01(17) yes
Mn2 . Mn1 . Mn3 . 59.25(7) yes
O92 2_555 Mn1 . O123 . 84.9(2) yes
Mn2 . Mn1 . O123 . 29.46(12) yes
Mn3 . Mn1 . O123 . 29.83(12) yes
O92 2_555 Mn1 . O11 . 83.4(2) yes
Mn2 . Mn1 . O11 . 152.24(12) yes
Mn3 . Mn1 . O11 . 143.84(12) yes
O123 . Mn1 . O11 . 167.83(19) yes
O92 2_555 Mn1 . N91 . 87.53(15) yes
Mn2 . Mn1 . N91 . 118.4(2) yes
Mn3 . Mn1 . N91 . 59.2(2) yes
O123 . Mn1 . N91 . 89.0(3) yes
O11 . Mn1 . N91 . 87.3(2) yes
O92 2_555 Mn1 . O92 . 84.10(13) yes
Mn2 . Mn1 . O92 . 61.0(2) yes
Mn3 . Mn1 . O92 . 119.0(3) yes
O123 . Mn1 . O92 . 90.0(3) yes
O11 . Mn1 . O92 . 92.0(3) yes
O92 2_555 Mn1 . O2 . 172.2(3) yes
Mn2 . Mn1 . O2 . 98.93(18) yes
Mn3 . Mn1 . O2 . 105.34(19) yes
O123 . Mn1 . O2 . 102.9(2) yes
O11 . Mn1 . O2 . 88.9(3) yes
N91 . Mn1 . O92 . 171.63(17) yes
N91 . Mn1 . O2 . 93.91(17) yes
O92 . Mn1 . O2 . 94.42(15) yes
O11 2_555 Mn2 . Mn1 . 78.22(16) yes
O11 2_555 Mn2 . Mn3 . 95.19(9) yes
Mn1 . Mn2 . Mn3 . 59.99(6) yes
O11 2_555 Mn2 . O123 . 87.6(2) yes
Mn1 . Mn2 . O123 . 31.1(4) yes
Mn3 . Mn2 . O123 . 29.0(4) yes
O11 2_555 Mn2 . O93 . 99.0(2) yes
Mn1 . Mn2 . O93 . 121.56(13) yes
Mn3 . Mn2 . O93 . 62.25(13) yes
O123 . Mn2 . O93 . 91.0(4) yes
O11 2_555 Mn2 . O12 . 92.71(16) yes
Mn1 . Mn2 . O12 . 147.1(2) yes
Mn3 . Mn2 . O12 . 152.9(2) yes
O123 . Mn2 . O12 . 177.9(4) yes
O93 . Mn2 . O12 . 91.0(3) yes
O11 2_555 Mn2 . N92 . 78.1(2) yes
Mn1 . Mn2 . N92 . 58.03(15) yes
Mn3 . Mn2 . N92 . 117.73(16) yes
O123 . Mn2 . N92 . 88.8(4) yes
O93 . Mn2 . N92 . 177.11(18) yes
O11 2_555 Mn2 . O15 . 166.4(3) yes
Mn1 . Mn2 . O15 . 92.1(2) yes
Mn3 . Mn2 . O15 . 88.01(10) yes
O123 . Mn2 . O15 . 88.8(2) yes
O93 . Mn2 . O15 . 94.2(3) yes
O12 . Mn2 . N92 . 89.2(2) yes
O12 . Mn2 . O15 . 90.35(18) yes
N92 . Mn2 . O15 . 88.7(3) yes
Mn2 . Mn3 . Mn1 . 60.76(6) yes
Mn2 . Mn3 . O123 . 29.1(4) yes
Mn1 . Mn3 . O123 . 31.7(4) yes
Mn2 . Mn3 . O91 . 121.9(2) yes
Mn1 . Mn3 . O91 . 61.98(19) yes
O123 . Mn3 . O91 . 93.4(4) yes
Mn2 . Mn3 . O13 . 148.4(2) yes
Mn1 . Mn3 . O13 . 150.5(2) yes
O123 . Mn3 . O13 . 176.8(3) yes
O91 . Mn3 . O13 . 88.6(2) yes
Mn2 . Mn3 . N93 . 59.77(15) yes
Mn1 . Mn3 . N93 . 120.12(14) yes
O123 . Mn3 . N93 . 88.6(4) yes
O91 . Mn3 . N93 . 176.5(2) yes
O13 . Mn3 . N93 . 89.4(3) yes
Mn2 . Mn3 . O124 . 78.81(9) yes
Mn1 . Mn3 . O124 . 93.2(2) yes
O123 . Mn3 . O124 . 86.2(2) yes
O91 . Mn3 . O124 . 95.2(3) yes
O13 . Mn3 . O124 . 91.0(2) yes
Mn2 . Mn3 . O14 . 95.63(10) yes
Mn1 . Mn3 . O14 . 88.3(2) yes
O123 . Mn3 . O14 . 91.3(2) yes
O91 . Mn3 . O14 . 91.9(3) yes
O13 . Mn3 . O14 . 91.2(2) yes
N93 . Mn3 . O124 . 81.9(3) yes
N93 . Mn3 . O14 . 91.0(3) yes
O124 . Mn3 . O14 . 172.5(3) yes
Mn1 . O123 . Mn2 . 119.5(5) yes
Mn1 . O123 . Mn3 . 118.5(4) yes
Mn2 . O123 . Mn3 . 121.9(8) yes
Mn2 2_555 O11 . Mn1 . 118.6(3) yes
Mn2 2_555 O11 . C11 . 115.4(3) yes
Mn1 . O11 . C11 . 118.3(2) yes
O11 . C11 . C21 . 117.52(7) yes
O11 . C11 . C61 . 123.57(7) yes
C21 . C11 . C61 . 118.80(7) yes
C11 . C21 . C31 . 120.86(8) yes
C11 . C21 . H211 . 119.7 no
C31 . C21 . H211 . 119.5 no
C21 . C31 . C41 . 121.05(8) yes
C21 . C31 . H311 . 119.8 no
C41 . C31 . H311 . 119.2 no
C31 . C41 . C51 . 119.22(8) yes
C31 . C41 . H411 . 120.6 no
C51 . C41 . H411 . 120.2 no
C41 . C51 . C61 . 121.64(8) yes
C41 . C51 . H511 . 119.3 no
C61 . C51 . H511 . 119.0 no
C11 . C61 . C51 . 118.18(7) yes
C11 . C61 . C71 . 122.86(7) yes
C51 . C61 . C71 . 118.93(7) yes
C61 . C71 . C81 . 120.22(8) yes
C61 . C71 . N91 . 118.76(7) yes
C81 . C71 . N91 . 120.70(8) yes
C71 . C81 . C910 . 110.37(9) yes
C71 . C81 . H811 . 108.9 no
C910 . C81 . H811 . 110.6 no
C71 . C81 . H812 . 109.3 no
C910 . C81 . H812 . 108.5 no
H811 . C81 . H812 . 109.1 no
Mn1 . N91 . C71 . 127.9(3) yes
Mn1 . N91 . O91 . 115.1(3) yes
C71 . N91 . O91 . 116.94(9) yes
N91 . O91 . Mn3 . 117.1(2) yes
Mn3 . O13 . C13 . 123.3(2) yes
O13 . C13 . C23 . 117.54(7) yes
O13 . C13 . C63 . 123.58(7) yes
C23 . C13 . C63 . 118.88(7) yes
C13 . C23 . C33 . 120.86(8) yes
C13 . C23 . H231 . 119.3 no
C33 . C23 . H231 . 119.9 no
C23 . C33 . C43 . 121.07(8) yes
C23 . C33 . H331 . 119.3 no
C43 . C33 . H331 . 119.6 no
C33 . C43 . C53 . 119.21(8) yes
C33 . C43 . H431 . 120.6 no
C53 . C43 . H431 . 120.2 no
C43 . C53 . C63 . 121.61(8) yes
C43 . C53 . H531 . 119.5 no
C63 . C53 . H531 . 118.9 no
C13 . C63 . C53 . 118.20(7) yes
C13 . C63 . C73 . 122.80(7) yes
C53 . C63 . C73 . 118.97(7) yes
C63 . C73 . C83 . 120.31(7) yes
C63 . C73 . N93 . 118.74(8) yes
C83 . C73 . N93 . 120.75(8) yes
C73 . C83 . C93 . 110.45(9) yes
C73 . C83 . H831 . 109.6 no
C93 . C83 . H831 . 108.9 no
C73 . C83 . H832 . 109.7 no
C93 . C83 . H832 . 109.0 no
H831 . C83 . H832 . 109.2 no
C83 . C93 . H931 . 109.6 no
C83 . C93 . H932 . 109.3 no
H931 . C93 . H932 . 109.6 no
C83 . C93 . H933 . 109.2 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
Mn3 . N93 . C73 . 128.6(2) yes
Mn3 . N93 . O93 . 113.6(2) yes
C73 . N93 . O93 . 116.93(9) yes
N93 . O93 . Mn2 . 114.5(2) yes
Mn2 . O12 . C12 . 119.3(3) yes
O12 . C12 . C22 . 117.51(7) yes
O12 . C12 . C62 . 123.58(7) yes
C22 . C12 . C62 . 118.90(7) yes
C12 . C22 . C32 . 120.92(8) yes
C12 . C22 . H221 . 119.6 no
C32 . C22 . H221 . 119.5 no
C22 . C32 . C42 . 121.08(8) yes
C22 . C32 . H321 . 119.5 no
C42 . C32 . H321 . 119.4 no
C32 . C42 . C52 . 119.23(8) yes
C32 . C42 . H421 . 120.4 no
C52 . C42 . H421 . 120.3 no
C42 . C52 . C62 . 121.61(8) yes
C42 . C52 . H521 . 119.3 no
C62 . C52 . H521 . 119.0 no
C12 . C62 . C52 . 118.20(7) yes
C12 . C62 . C72 . 122.80(7) yes
C52 . C62 . C72 . 119.00(7) yes
C62 . C72 . C82 . 120.40(7) yes
C62 . C72 . N92 . 118.80(7) yes
C82 . C72 . N92 . 120.78(7) yes
C72 . C82 . C92 . 110.43(9) yes
C72 . C82 . H821 . 109.6 no
C92 . C82 . H821 . 109.2 no
C72 . C82 . H822 . 109.6 no
C92 . C82 . H822 . 108.8 no
H821 . C82 . H822 . 109.2 no
C82 . C92 . H921 . 109.8 no
C82 . C92 . H922 . 109.2 no
H921 . C92 . H922 . 109.2 no
C82 . C92 . H923 . 109.6 no
H921 . C92 . H923 . 109.7 no
H922 . C92 . H923 . 109.3 no
Mn2 . N92 . C72 . 127.1(2) yes
Mn2 . N92 . O92 . 115.9(2) yes
C72 . N92 . O92 . 116.93(9) yes
N92 . O92 . Mn1 2_555 110.7(3) yes
N92 . O92 . Mn1 . 112.2(3) yes
Mn1 2_555 O92 . Mn1 . 95.90(13) yes
Mn1 . O2 . C1 . 140.0(3) yes
O2 . C1 . O1 . 125.21(5) yes
O2 . C1 . C2 . 117.38(5) yes
O1 . C1 . C2 . 117.37(5) yes
C1 . C2 . C3 . 120.03(5) yes
C1 . C2 . C7 . 120.01(5) yes
C3 . C2 . C7 . 119.96(5) yes
C2 . C3 . C4 . 119.94(5) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 119.78(5) yes
C3 . C4 . C8 . 119.98(5) yes
C5 . C4 . C8 . 120.23(5) yes
C4 . C5 . C6 . 120.51(6) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 119.77(5) yes
C5 . C6 . C9 . 120.22(5) yes
C7 . C6 . C9 . 119.96(5) yes
C2 . C7 . C6 . 119.95(6) yes
C2 . C7 . H71 . 120.0 no
C6 . C7 . H71 . 120.0 no
C4 . C8 . H81 . 109.6 no
C4 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.4 no
C4 . C8 . H83 . 109.6 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 109.3 no
C6 . C9 . H91 . 109.4 no
C6 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.1 no
H92 . C9 . H93 . 109.5 no
Mn2 . O15 . C15 . 127.7(5) yes
Mn2 . O15 . H15 . 118.3 no
C15 . O15 . H15 . 106.6 no
O15 . C15 . C25 . 113.04(9) yes
O15 . C15 . H151 . 108.5 no
C25 . C15 . H151 . 108.7 no
O15 . C15 . H152 . 108.3 no
C25 . C15 . H152 . 108.5 no
H151 . C15 . H152 . 109.6 no
C15 . C25 . H251 . 109.4 no
C15 . C25 . H252 . 109.1 no
H251 . C25 . H252 . 109.9 no
C15 . C25 . H253 . 109.2 no
H251 . C25 . H253 . 109.8 no
H252 . C25 . H253 . 109.4 no
Mn3 . O124 . C120 . 126.5(6) yes
Mn3 . O124 . H124 . 98.3 no
C120 . O124 . H124 . 110.2 no
O124 . C120 . C121 . 113.05(9) yes
O124 . C120 . H1201 . 108.0 no
C121 . C120 . H1201 . 108.8 no
O124 . C120 . H1202 . 107.9 no
C121 . C120 . H1202 . 109.1 no
H1201 . C120 . H1202 . 110.0 no
C120 . C121 . H1211 . 109.3 no
C120 . C121 . H1212 . 109.4 no
H1211 . C121 . H1212 . 110.5 no
C120 . C121 . H1213 . 108.9 no
H1211 . C121 . H1213 . 109.7 no
H1212 . C121 . H1213 . 109.1 no
Mn3 . O14 . C14 . 120.2(4) yes
Mn3 . O14 . H14 . 114.5 no
C14 . O14 . H14 . 119.0 no
O14 . C14 . C24 . 113.07(9) yes
O14 . C14 . H141 . 109.7 no
C24 . C14 . H141 . 107.6 no
O14 . C14 . H142 . 107.5 no
C24 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.6 no
C14 . C24 . H241 . 110.0 no
C14 . C24 . H242 . 111.5 no
H241 . C24 . H242 . 113.1 no
C14 . C24 . H243 . 107.5 no
H241 . C24 . H243 . 106.0 no
H242 . C24 . H243 . 108.4 no
O14 . C140 . C240 . 113.05(9) yes
O14 . C140 . H143 . 109.3 no
C240 . C140 . H143 . 107.6 no
O14 . C140 . H144 . 107.4 no
C240 . C140 . H144 . 110.3 no
H143 . C140 . H144 . 109.2 no
C140 . C240 . H2401 . 109.1 no
C140 . C240 . H2402 . 112.0 no
H2401 . C240 . H2402 . 114.2 no
C140 . C240 . H2403 . 106.5 no
H2401 . C240 . H2403 . 105.3 no
H2402 . C240 . H2403 . 109.3 no
C81 . C910 . H911 . 108.8 no
C81 . C910 . H912 . 107.3 no
H911 . C910 . H912 . 106.8 no
C81 . C910 . H913 . 111.0 no
H911 . C910 . H913 . 112.6 no
H912 . C910 . H913 . 110.2 no
C81 . C911 . H914 . 109.3 no
C81 . C911 . H915 . 111.6 no
H914 . C911 . H915 . 111.3 no
C81 . C911 . H916 . 107.9 no
H914 . C911 . H916 . 106.9 no
H915 . C911 . H916 . 109.6 no

# Attachment 'mn6sa2.cif'

data_mn6sa2
_database_code_depnum_ccdc_archive 'CCDC 671314'

#1.0 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mn6sa2 in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by C. Milios'

_exptl_crystal_recrystallization_method 
;
Slow evaporation of an ethanol solution
;

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 14.20 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.49
911_ALERT_3_A # Missing FCF Refl Between THmin & STh/L= 0.600 1416
088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.35
201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2
912_ALERT_3_B # Missing FCF Reflections Above STh/L= 0.600 346
026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc.
913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 87

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

732_ALERT_1_A Angle Calc 117.3(5), Rep 117.34(6) ...... 8.33 su-Ra
O2 -C1 -C2 1.555 1.555 1.555
732_ALERT_1_A Angle Calc 119.4(6), Rep 119.51(5) ...... 9.90 su-Ra
C3 -C4 -C5 1.555 1.555 1.555

...+Numerous similar alerts at A, B and C levels.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.85 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.72 Ratio
241_ALERT_2_A Check High Ueq as Compared to Neighbors for C911
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C910
242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C81
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C140
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O14
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O15

Some terminal methyl groups (notably C91 and in the disordered EtOH) show
high thermal motion, this is not unexpected or unusal for this type of
structure.

411_ALERT_2_A Short Inter H...H Contact H521 .. H914 .. 1.75 Ang.
411_ALERT_2_A Short Inter H...H Contact H521 .. H916 .. 1.87 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H1211 .. H143 .. 1.86 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H92 .. H914 .. 1.66 Ang.
432_ALERT_2_A Short Inter X...Y Contact C52 .. C911 .. 2.75 Ang.
411_ALERT_2_B Short Inter H...H Contact H421 .. H916 .. 1.96 Ang.
411_ALERT_2_B Short Inter H...H Contact H431 .. H913 .. 1.97 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H92 .. H911 .. 2.06 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H531 .. H921 .. 2.07 Ang.
432_ALERT_2_B Short Inter X...Y Contact C42 .. C911 .. 2.96 Ang.
432_ALERT_2_B Short Inter X...Y Contact C43 .. C910 .. 2.90 Ang.
410_ALERT_2_C Short Intra H...H Contact H511 .. H813 .. 1.90 Ang.
410_ALERT_2_C Short Intra H...H Contact H511 .. H912 .. 1.98 Ang.
411_ALERT_2_C Short Inter H...H Contact H431 .. H915 .. 2.14 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.18

This is largely owed to the weakness of the high angle data.

152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
213_ALERT_2_C Atom O14 has ADP max/min Ratio ............. 3.10 oblat
213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.10 prola
232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - N91 .. 5.24 su
301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8
380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C13
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O1
797_ALERT_4_C N-Atom in CIF Coordinate List out of Sequence .. N91

no action taken here

910_ALERT_3_A # Missing FCF Reflections Below Th(Min) ........ 43

Very strong reflections overload the detector pixels with synchrotron
radiation.

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 892

list 16 from Crystals is attached here:

#LIST 16
SAME 0.01 O(12) C(12) C(22) C(32) C(42) C(52) C(62) C(72)
CONT C(82) C(92) N(92) O(92) AND
CONT O(11) C(11) C(21) C(31) C(41) C(51) C(61) C(71) C(81)
CONT C(910) N(91) O(91) AND
CONT O(13) C(13) C(23) C(33) C(43) C(53) C(63) C(73) C(83)
CONT C(93) N(93) O(93)
SAME 0.01 O(1) O(2) C(1) C(2) C(3) C(4) C(5) C(6) C(7)
CONT C(8) C(9) AND
CONT O(2) O(1) C(1) C(2) C(7) C(6) C(5) C(4) C(3) C(9) C(8)
SAME 0.01 O(124) C(120) C(121) AND
CONT O(15) C(15) C(25) AND
CONT O(14) C(140) C(240) AND
CONT O(14) C(14) C(24)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(2) TO O(92,-1)
VIBR .0, 0.00500 = O(11) TO O(92,-1)
VIBR .0, 0.00500 = O(11) TO O(2)
VIBR .0, 0.00500 = O(92) TO O(92,-1)
VIBR .0, 0.00500 = O(92) TO O(2)
VIBR .0, 0.00500 = O(92) TO O(11)
VIBR .0, 0.00500 = O(123) TO O(92,-1)
VIBR .0, 0.00500 = O(123) TO O(2)
VIBR .0, 0.00500 = O(123) TO O(11)
VIBR .0, 0.00500 = O(123) TO O(92)
VIBR .0, 0.00500 = N(91) TO O(92,-1)
VIBR .0, 0.00500 = N(91) TO O(2)
VIBR .0, 0.00500 = N(91) TO O(11)
VIBR .0, 0.00500 = N(91) TO O(92)
VIBR .0, 0.00500 = N(91) TO O(123)
VIBR .0, 0.00500 = O(12) TO O(11,-1)
VIBR .0, 0.00500 = O(15) TO O(11,-1)
VIBR .0, 0.00500 = O(15) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(11,-1)
VIBR .0, 0.00500 = O(93) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(15)
VIBR .0, 0.00500 = O(123) TO O(11,-1)
VIBR .0, 0.00500 = O(123) TO O(12)
VIBR .0, 0.00500 = O(123) TO O(15)
VIBR .0, 0.00500 = O(123) TO O(93)
VIBR .0, 0.00500 = N(92) TO O(11,-1)
VIBR .0, 0.00500 = N(92) TO O(12)
VIBR .0, 0.00500 = N(92) TO O(15)
VIBR .0, 0.00500 = N(92) TO O(93)
VIBR .0, 0.00500 = N(92) TO O(123)
VIBR .0, 0.00500 = O(14) TO O(13)
VIBR .0, 0.00500 = O(91) TO O(13)
VIBR .0, 0.00500 = O(91) TO O(14)
VIBR .0, 0.00500 = O(123) TO O(13)
VIBR .0, 0.00500 = O(123) TO O(14)
VIBR .0, 0.00500 = O(123) TO O(91)
VIBR .0, 0.00500 = O(124) TO O(13)
VIBR .0, 0.00500 = O(124) TO O(14)
VIBR .0, 0.00500 = O(124) TO O(91)
VIBR .0, 0.00500 = O(124) TO O(123)
VIBR .0, 0.00500 = N(93) TO O(13)
VIBR .0, 0.00500 = N(93) TO O(14)
VIBR .0, 0.00500 = N(93) TO O(91)
VIBR .0, 0.00500 = N(93) TO O(123)
VIBR .0, 0.00500 = N(93) TO O(124)
VIBR .0, 0.00200 = O(1) TO C(1)
VIBR .0, 0.00200 = O(2) TO C(1)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(15) TO C(15)
VIBR .0, 0.00200 = O(91) TO N(91)
VIBR .0, 0.00200 = O(92) TO N(92)
VIBR .0, 0.00200 = O(93) TO N(93)
VIBR .0, 0.00200 = O(124) TO C(120)
VIBR .0, 0.00200 = N(91) TO C(71)
VIBR .0, 0.00500 = C(71) TO O(91)
VIBR .0, 0.00200 = N(92) TO C(72)
VIBR .0, 0.00500 = C(72) TO O(92)
VIBR .0, 0.00200 = N(93) TO C(73)
VIBR .0, 0.00500 = C(73) TO O(93)
VIBR .0, 0.00200 = C(1) TO C(2)
VIBR .0, 0.00500 = O(2) TO O(1)
VIBR .0, 0.00500 = C(2) TO O(1)
VIBR .0, 0.00500 = C(2) TO O(2)
VIBR .0, 0.00200 = C(2) TO C(3)
VIBR .0, 0.00200 = C(2) TO C(7)
VIBR .0, 0.00500 = C(3) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(3)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00500 = C(4) TO C(2)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(8)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(5)
VIBR .0, 0.00200 = C(5) TO C(6)
VIBR .0, 0.00500 = C(6) TO C(4)
VIBR .0, 0.00200 = C(6) TO C(7)
VIBR .0, 0.00200 = C(6) TO C(9)
VIBR .0, 0.00500 = C(7) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(7)
VIBR .0, 0.00500 = C(2) TO C(6)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = C(15) TO C(25)
VIBR .0, 0.00500 = C(25) TO O(15)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(51) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(12) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(13) TO C(53)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00200 = C(71) TO C(81)
VIBR .0, 0.00500 = N(91) TO C(61)
VIBR .0, 0.00500 = C(81) TO C(61)
VIBR .0, 0.00500 = C(81) TO N(91)
VIBR .0, 0.00200 = C(72) TO C(82)
VIBR .0, 0.00500 = N(92) TO C(62)
VIBR .0, 0.00500 = C(82) TO C(62)
VIBR .0, 0.00500 = C(82) TO N(92)
VIBR .0, 0.00200 = C(73) TO C(83)
VIBR .0, 0.00500 = N(93) TO C(63)
VIBR .0, 0.00500 = C(83) TO C(63)
VIBR .0, 0.00500 = C(83) TO N(93)
VIBR .0, 0.00200 = C(81) TO C(910)
VIBR .0, 0.00500 = C(910) TO C(71)
VIBR .0, 0.00200 = C(82) TO C(92)
VIBR .0, 0.00500 = C(92) TO C(72)
VIBR .0, 0.00200 = C(83) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(73)
VIBR .0, 0.00200 = C(120) TO C(121)
VIBR .0, 0.00500 = C(121) TO O(124)
VIBR .0, 0.00200 = C(140) TO C(240)
VIBR .0, 0.00500 = C(240) TO O(14)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.08000 = O(1) TO C(1)
U(IJ) .0, 0.04000 = O(2) TO C(1)
U(IJ) .0, 0.04000 = O(11) TO C(11)
U(IJ) .0, 0.04000 = O(12) TO C(12)
U(IJ) .0, 0.04000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = O(14) TO C(14)
U(IJ) .0, 0.04000 = O(15) TO C(15)
U(IJ) .0, 0.04000 = O(91) TO N(91)
U(IJ) .0, 0.04000 = O(92) TO N(92)
U(IJ) .0, 0.04000 = O(93) TO N(93)
U(IJ) .0, 0.04000 = O(124) TO C(120)
U(IJ) .0, 0.04000 = N(91) TO C(71)
U(IJ) .0, 0.04000 = N(92) TO C(72)
U(IJ) .0, 0.04000 = N(93) TO C(73)
U(IJ) .0, 0.04000 = C(1) TO C(2)
U(IJ) .0, 0.04000 = C(2) TO C(3)
U(IJ) .0, 0.04000 = C(2) TO C(7)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.08000 = C(4) TO C(8)
U(IJ) .0, 0.04000 = C(5) TO C(6)
U(IJ) .0, 0.04000 = C(6) TO C(7)
U(IJ) .0, 0.08000 = C(6) TO C(9)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.08000 = C(14) TO C(24)
U(IJ) .0, 0.08000 = C(15) TO C(25)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(71) TO C(81)
U(IJ) .0, 0.04000 = C(72) TO C(82)
U(IJ) .0, 0.04000 = C(73) TO C(83)
U(IJ) .0, 0.08000 = C(81) TO C(910)
U(IJ) .0, 0.08000 = C(82) TO C(92)
U(IJ) .0, 0.08000 = C(83) TO C(93)
U(IJ) .0, 0.08000 = C(120) TO C(121)
U(IJ) .0, 0.08000 = C(140) TO C(240)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DIST 1.50, 0.01 = C(81) TO C(910), C(81) TO C(911)
RESTRAIN 0, 0.05 = C(910,U[ISO]) - 0.05
RESTRAIN 0, 0.05 = C(911,U[ISO]) - 0.05
ANGLE 109, 1 = C(910) TO C(81) TO C(71)
ANGLE 109, 1 = C(911) TO C(81) TO C(71)
DEFINE AVU = 0.333*(C(120,U[11])+ C(120,U[22])
CONT + C(120,U[33]))
RESTRAIN 0, 0.01 = C(120,U[11]) - AVU
RESTRAIN 0, 0.01 = C(120,U[22]) - AVU
RESTRAIN 0, 0.01 = C(120,U[33]) - AVU
RESTRAIN 0.0674,0.01 = O(1,U[11])
RESTRAIN 0.0564,0.01 = O(1,U[22])
RESTRAIN 0.0759,0.01 = O(1,U[33])
RESTRAIN -0.0011,0.01 = O(1,U[23])
RESTRAIN 0.0218,0.01 = O(1,U[13])
RESTRAIN -0.0026,0.01 = O(1,U[12])
RESTRAIN 0.0409,0.01 = O(2,U[11])
RESTRAIN 0.0627,0.01 = O(2,U[22])
RESTRAIN 0.0630,0.01 = O(2,U[33])
RESTRAIN 0.0049,0.01 = O(2,U[23])
RESTRAIN 0.0069,0.01 = O(2,U[13])
RESTRAIN -0.0049,0.01 = O(2,U[12])
RESTRAIN 0.0454,0.01 = C(1,U[11])
RESTRAIN 0.0568,0.01 = C(1,U[22])
RESTRAIN 0.0625,0.01 = C(1,U[33])
RESTRAIN -0.0017,0.01 = C(1,U[23])
RESTRAIN 0.0166,0.01 = C(1,U[13])
RESTRAIN -0.0017,0.01 = C(1,U[12])
RESTRAIN 0.0462,0.01 = C(2,U[11])
RESTRAIN 0.0558,0.01 = C(2,U[22])
RESTRAIN 0.0504,0.01 = C(2,U[33])
RESTRAIN -0.0077,0.01 = C(2,U[23])
RESTRAIN 0.0199,0.01 = C(2,U[13])
RESTRAIN -0.0058,0.01 = C(2,U[12])
RESTRAIN 0.0415,0.01 = C(3,U[11])
RESTRAIN 0.0558,0.01 = C(3,U[22])
RESTRAIN 0.0466,0.01 = C(3,U[33])
RESTRAIN -0.0073,0.01 = C(3,U[23])
RESTRAIN 0.0151,0.01 = C(3,U[13])
RESTRAIN -0.0054,0.01 = C(3,U[12])
RESTRAIN 0.0457,0.01 = C(4,U[11])
RESTRAIN 0.0589,0.01 = C(4,U[22])
RESTRAIN 0.0431,0.01 = C(4,U[33])
RESTRAIN -0.0075,0.01 = C(4,U[23])
RESTRAIN 0.0135,0.01 = C(4,U[13])
RESTRAIN -0.0124,0.01 = C(4,U[12])
RESTRAIN 0.0553,0.01 = C(5,U[11])
RESTRAIN 0.0677,0.01 = C(5,U[22])
RESTRAIN 0.0419,0.01 = C(5,U[33])
RESTRAIN -0.0053,0.01 = C(5,U[23])
RESTRAIN 0.0149,0.01 = C(5,U[13])
RESTRAIN -0.0260,0.01 = C(5,U[12])
RESTRAIN 0.0714,0.01 = C(6,U[11])
RESTRAIN 0.0714,0.01 = C(6,U[22])
RESTRAIN 0.0419,0.01 = C(6,U[33])
RESTRAIN -0.0055,0.01 = C(6,U[23])
RESTRAIN 0.0183,0.01 = C(6,U[13])
RESTRAIN -0.0335,0.01 = C(6,U[12])
RESTRAIN 0.0667,0.01 = C(7,U[11])
RESTRAIN 0.0622,0.01 = C(7,U[22])
RESTRAIN 0.0465,0.01 = C(7,U[33])
RESTRAIN -0.0083,0.01 = C(7,U[23])
RESTRAIN 0.0217,0.01 = C(7,U[13])
RESTRAIN -0.0203,0.01 = C(7,U[12])
RESTRAIN 0.0568,0.01 = C(8,U[11])
RESTRAIN 0.0602,0.01 = C(8,U[22])
RESTRAIN 0.0442,0.01 = C(8,U[33])
RESTRAIN -0.0049,0.01 = C(8,U[23])
RESTRAIN 0.0039,0.01 = C(8,U[13])
RESTRAIN -0.0166,0.01 = C(8,U[12])
RESTRAIN 0.1097,0.01 = C(9,U[11])
RESTRAIN 0.0938,0.01 = C(9,U[22])
RESTRAIN 0.0411,0.01 = C(9,U[33])
RESTRAIN 0.0037,0.01 = C(9,U[23])
RESTRAIN 0.0114,0.01 = C(9,U[13])
RESTRAIN -0.0675,0.01 = C(9,U[12])
RESTRAIN 0.0260,0.01 = O(12,U[11])
RESTRAIN 0.0334,0.01 = O(12,U[22])
RESTRAIN 0.0511,0.01 = O(12,U[33])
RESTRAIN -0.0067,0.01 = O(12,U[23])
RESTRAIN 0.0132,0.01 = O(12,U[13])
RESTRAIN 0.0012,0.01 = O(12,U[12])
RESTRAIN 0.0258,0.01 = C(12,U[11])
RESTRAIN 0.0328,0.01 = C(12,U[22])
RESTRAIN 0.0377,0.01 = C(12,U[33])
RESTRAIN -0.0041,0.01 = C(12,U[23])
RESTRAIN 0.0144,0.01 = C(12,U[13])
RESTRAIN 0.0006,0.01 = C(12,U[12])
RESTRAIN 0.0265,0.01 = C(22,U[11])
RESTRAIN 0.0337,0.01 = C(22,U[22])
RESTRAIN 0.0471,0.01 = C(22,U[33])
RESTRAIN -0.0007,0.01 = C(22,U[23])
RESTRAIN 0.0143,0.01 = C(22,U[13])
RESTRAIN 0.0000,0.01 = C(22,U[12])
RESTRAIN 0.0261,0.01 = C(32,U[11])
RESTRAIN 0.0364,0.01 = C(32,U[22])
RESTRAIN 0.0541,0.01 = C(32,U[33])
RESTRAIN 0.0020,0.01 = C(32,U[23])
RESTRAIN 0.0144,0.01 = C(32,U[13])
RESTRAIN -0.0006,0.01 = C(32,U[12])
RESTRAIN 0.0262,0.01 = C(42,U[11])
RESTRAIN 0.0372,0.01 = C(42,U[22])
RESTRAIN 0.0610,0.01 = C(42,U[33])
RESTRAIN 0.0021,0.01 = C(42,U[23])
RESTRAIN 0.0121,0.01 = C(42,U[13])
RESTRAIN 0.0009,0.01 = C(42,U[12])
RESTRAIN 0.0277,0.01 = C(52,U[11])
RESTRAIN 0.0347,0.01 = C(52,U[22])
RESTRAIN 0.0532,0.01 = C(52,U[33])
RESTRAIN 0.0004,0.01 = C(52,U[23])
RESTRAIN 0.0108,0.01 = C(52,U[13])
RESTRAIN 0.0012,0.01 = C(52,U[12])
RESTRAIN 0.0270,0.01 = C(62,U[11])
RESTRAIN 0.0330,0.01 = C(62,U[22])
RESTRAIN 0.0370,0.01 = C(62,U[33])
RESTRAIN -0.0031,0.01 = C(62,U[23])
RESTRAIN 0.0131,0.01 = C(62,U[13])
RESTRAIN 0.0003,0.01 = C(62,U[12])
RESTRAIN 0.0300,0.01 = C(72,U[11])
RESTRAIN 0.0335,0.01 = C(72,U[22])
RESTRAIN 0.0422,0.01 = C(72,U[33])
RESTRAIN -0.0036,0.01 = C(72,U[23])
RESTRAIN 0.0114,0.01 = C(72,U[13])
RESTRAIN -0.0017,0.01 = C(72,U[12])
RESTRAIN 0.0350,0.01 = C(82,U[11])
RESTRAIN 0.0328,0.01 = C(82,U[22])
RESTRAIN 0.0680,0.01 = C(82,U[33])
RESTRAIN -0.0030,0.01 = C(82,U[23])
RESTRAIN 0.0069,0.01 = C(82,U[13])
RESTRAIN -0.0001,0.01 = C(82,U[12])
RESTRAIN 0.0483,0.01 = C(92,U[11])
RESTRAIN 0.0427,0.01 = C(92,U[22])
RESTRAIN 0.0834,0.01 = C(92,U[33])
RESTRAIN 0.0169,0.01 = C(92,U[23])
RESTRAIN -0.0036,0.01 = C(92,U[13])
RESTRAIN -0.0116,0.01 = C(92,U[12])
RESTRAIN 0.0303,0.01 = N(92,U[11])
RESTRAIN 0.0378,0.01 = N(92,U[22])
RESTRAIN 0.0453,0.01 = N(92,U[33])
RESTRAIN -0.0069,0.01 = N(92,U[23])
RESTRAIN 0.0155,0.01 = N(92,U[13])
RESTRAIN -0.0051,0.01 = N(92,U[12])
RESTRAIN 0.0345,0.01 = O(92,U[11])
RESTRAIN 0.0416,0.01 = O(92,U[22])
RESTRAIN 0.0616,0.01 = O(92,U[33])
RESTRAIN -0.0052,0.01 = O(92,U[23])
RESTRAIN 0.0145,0.01 = O(92,U[13])
RESTRAIN -0.0092,0.01 = O(92,U[12])
RESTRAIN 0.0316,0.01 = O(13,U[11])
RESTRAIN 0.0691,0.01 = O(13,U[22])
RESTRAIN 0.0987,0.01 = O(13,U[33])
RESTRAIN -0.0163,0.01 = O(13,U[23])
RESTRAIN 0.0313,0.01 = O(13,U[13])
RESTRAIN -0.0091,0.01 = O(13,U[12])
RESTRAIN 0.0297,0.01 = C(13,U[11])
RESTRAIN 0.0621,0.01 = C(13,U[22])
RESTRAIN 0.0535,0.01 = C(13,U[33])
RESTRAIN 0.0037,0.01 = C(13,U[23])
RESTRAIN 0.0107,0.01 = C(13,U[13])
RESTRAIN -0.0020,0.01 = C(13,U[12])
RESTRAIN 0.0452,0.01 = C(23,U[11])
RESTRAIN 0.0798,0.01 = C(23,U[22])
RESTRAIN 0.0566,0.01 = C(23,U[33])
RESTRAIN -0.0048,0.01 = C(23,U[23])
RESTRAIN 0.0202,0.01 = C(23,U[13])
RESTRAIN -0.0105,0.01 = C(23,U[12])
RESTRAIN 0.0790,0.01 = C(33,U[11])
RESTRAIN 0.0946,0.01 = C(33,U[22])
RESTRAIN 0.0543,0.01 = C(33,U[33])
RESTRAIN -0.0163,0.01 = C(33,U[23])
RESTRAIN 0.0332,0.01 = C(33,U[13])
RESTRAIN -0.0237,0.01 = C(33,U[12])
RESTRAIN 0.1065,0.01 = C(43,U[11])
RESTRAIN 0.0974,0.01 = C(43,U[22])
RESTRAIN 0.0735,0.01 = C(43,U[33])
RESTRAIN -0.0300,0.01 = C(43,U[23])
RESTRAIN 0.0507,0.01 = C(43,U[13])
RESTRAIN -0.0418,0.01 = C(43,U[12])
RESTRAIN 0.0852,0.01 = C(53,U[11])
RESTRAIN 0.0736,0.01 = C(53,U[22])
RESTRAIN 0.0685,0.01 = C(53,U[33])
RESTRAIN -0.0113,0.01 = C(53,U[23])
RESTRAIN 0.0393,0.01 = C(53,U[13])
RESTRAIN -0.0282,0.01 = C(53,U[12])
RESTRAIN 0.0400,0.01 = C(63,U[11])
RESTRAIN 0.0550,0.01 = C(63,U[22])
RESTRAIN 0.0453,0.01 = C(63,U[33])
RESTRAIN 0.0107,0.01 = C(63,U[23])
RESTRAIN 0.0107,0.01 = C(63,U[13])
RESTRAIN -0.0022,0.01 = C(63,U[12])
RESTRAIN 0.0397,0.01 = C(73,U[11])
RESTRAIN 0.0466,0.01 = C(73,U[22])
RESTRAIN 0.0561,0.01 = C(73,U[33])
RESTRAIN 0.0187,0.01 = C(73,U[23])
RESTRAIN 0.0163,0.01 = C(73,U[13])
RESTRAIN 0.0067,0.01 = C(73,U[12])
RESTRAIN 0.0953,0.01 = C(83,U[11])
RESTRAIN 0.0465,0.01 = C(83,U[22])
RESTRAIN 0.0949,0.01 = C(83,U[33])
RESTRAIN 0.0201,0.01 = C(83,U[23])
RESTRAIN 0.0612,0.01 = C(83,U[13])
RESTRAIN 0.0047,0.01 = C(83,U[12])
RESTRAIN 0.1791,0.01 = C(93,U[11])
RESTRAIN 0.0561,0.01 = C(93,U[22])
RESTRAIN 0.1348,0.01 = C(93,U[33])
RESTRAIN 0.0473,0.01 = C(93,U[23])
RESTRAIN 0.1187,0.01 = C(93,U[13])
RESTRAIN 0.0508,0.01 = C(93,U[12])
RESTRAIN 0.0257,0.01 = N(93,U[11])
RESTRAIN 0.0459,0.01 = N(93,U[22])
RESTRAIN 0.0780,0.01 = N(93,U[33])
RESTRAIN 0.0195,0.01 = N(93,U[23])
RESTRAIN 0.0188,0.01 = N(93,U[13])
RESTRAIN 0.0102,0.01 = N(93,U[12])
RESTRAIN 0.0383,0.01 = O(93,U[11])
RESTRAIN 0.0503,0.01 = O(93,U[22])
RESTRAIN 0.0978,0.01 = O(93,U[33])
RESTRAIN 0.0181,0.01 = O(93,U[23])
RESTRAIN 0.0352,0.01 = O(93,U[13])
RESTRAIN 0.0163,0.01 = O(93,U[12])
RESTRAIN 0.0335,0.01 = O(11,U[11])
RESTRAIN 0.0447,0.01 = O(11,U[22])
RESTRAIN 0.0647,0.01 = O(11,U[33])
RESTRAIN 0.0057,0.01 = O(11,U[23])
RESTRAIN 0.0168,0.01 = O(11,U[13])
RESTRAIN -0.0022,0.01 = O(11,U[12])
RESTRAIN 0.0313,0.01 = C(11,U[11])
RESTRAIN 0.0458,0.01 = C(11,U[22])
RESTRAIN 0.0644,0.01 = C(11,U[33])
RESTRAIN 0.0066,0.01 = C(11,U[23])
RESTRAIN 0.0152,0.01 = C(11,U[13])
RESTRAIN -0.0022,0.01 = C(11,U[12])
RESTRAIN 0.0466,0.01 = C(21,U[11])
RESTRAIN 0.0462,0.01 = C(21,U[22])
RESTRAIN 0.0769,0.01 = C(21,U[33])
RESTRAIN 0.0101,0.01 = C(21,U[23])
RESTRAIN 0.0293,0.01 = C(21,U[13])
RESTRAIN 0.0006,0.01 = C(21,U[12])
RESTRAIN 0.0565,0.01 = C(31,U[11])
RESTRAIN 0.0458,0.01 = C(31,U[22])
RESTRAIN 0.0761,0.01 = C(31,U[33])
RESTRAIN 0.0092,0.01 = C(31,U[23])
RESTRAIN 0.0311,0.01 = C(31,U[13])
RESTRAIN 0.0001,0.01 = C(31,U[12])
RESTRAIN 0.0672,0.01 = C(41,U[11])
RESTRAIN 0.0423,0.01 = C(41,U[22])
RESTRAIN 0.0691,0.01 = C(41,U[33])
RESTRAIN 0.0042,0.01 = C(41,U[23])
RESTRAIN 0.0283,0.01 = C(41,U[13])
RESTRAIN -0.0052,0.01 = C(41,U[12])
RESTRAIN 0.0647,0.01 = C(51,U[11])
RESTRAIN 0.0415,0.01 = C(51,U[22])
RESTRAIN 0.0688,0.01 = C(51,U[33])
RESTRAIN 0.0029,0.01 = C(51,U[23])
RESTRAIN 0.0290,0.01 = C(51,U[13])
RESTRAIN -0.0066,0.01 = C(51,U[12])
RESTRAIN 0.0382,0.01 = C(61,U[11])
RESTRAIN 0.0448,0.01 = C(61,U[22])
RESTRAIN 0.0632,0.01 = C(61,U[33])
RESTRAIN 0.0045,0.01 = C(61,U[23])
RESTRAIN 0.0170,0.01 = C(61,U[13])
RESTRAIN -0.0043,0.01 = C(61,U[12])
RESTRAIN 0.0426,0.01 = C(71,U[11])
RESTRAIN 0.0457,0.01 = C(71,U[22])
RESTRAIN 0.0687,0.01 = C(71,U[33])
RESTRAIN 0.0058,0.01 = C(71,U[23])
RESTRAIN 0.0232,0.01 = C(71,U[13])
RESTRAIN -0.0024,0.01 = C(71,U[12])
RESTRAIN 0.0784,0.01 = C(81,U[11])
RESTRAIN 0.0460,0.01 = C(81,U[22])
RESTRAIN 0.1065,0.01 = C(81,U[33])
RESTRAIN 0.0103,0.01 = C(81,U[23])
RESTRAIN 0.0605,0.01 = C(81,U[13])
RESTRAIN 0.0017,0.01 = C(81,U[12])
RESTRAIN 0.0292,0.01 = N(91,U[11])
RESTRAIN 0.0467,0.01 = N(91,U[22])
RESTRAIN 0.0570,0.01 = N(91,U[33])
RESTRAIN 0.0060,0.01 = N(91,U[23])
RESTRAIN 0.0116,0.01 = N(91,U[13])
RESTRAIN -0.0012,0.01 = N(91,U[12])
RESTRAIN 0.0389,0.01 = O(91,U[11])
RESTRAIN 0.0495,0.01 = O(91,U[22])
RESTRAIN 0.0689,0.01 = O(91,U[33])
RESTRAIN 0.0100,0.01 = O(91,U[23])
RESTRAIN 0.0234,0.01 = O(91,U[13])
RESTRAIN 0.0040,0.01 = O(91,U[12])
END

;
#end of refcif
_cell_length_a                   12.5241(8)
_cell_length_b                   22.836(3)
_cell_length_c                   14.6696(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.097(4)
_cell_angle_gamma                90
_cell_volume                     3987.9(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0010 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0020 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2280 0.3590 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C80 H100 Mn6 N6 O24
# Dc = 1.55 Fooo = 1992.00 Mu = 10.03 M = 929.63
# Found Formula = C84 H108 Mn6 N6 O24
# Dc = 1.60 FOOO = 1992.00 Mu = 10.06 M = 957.69

_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_weight         1915.38

_cell_measurement_reflns_used    3009
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    300

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.16

_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    1.006

# Sheldrick geometric approximatio 0.86 0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         1000000
_diffrn_reflns_number            33078
_reflns_number_total             4125
_diffrn_reflns_av_R_equivalents  0.182
# Number of reflections with Friedels Law is 4125
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 9903

_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         18.934
_diffrn_measured_fraction_theta_max 0.415

_diffrn_reflns_theta_full        14.201
_diffrn_measured_fraction_theta_full 0.490

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              19

#_oxford_diffrn_Wilson_B_factor 2.57
#_oxford_diffrn_Wilson_scale 6.51

_atom_sites_solution_primary     'from ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.70

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     892
_refine_ls_number_parameters     538
#_oxford_refine_ls_R_factor_ref 0.1555
_refine_ls_wR_factor_ref         0.1057
_refine_ls_goodness_of_fit_ref   0.9971
_refine_ls_shift/su_max          0.014220

# The values computed from all data
#_oxford_reflns_number_all 3956
_refine_ls_R_factor_all          0.1555
_refine_ls_wR_factor_all         0.1057

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1826
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_gt          0.0879

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1993).
SMART: Area-Detector Software Package; Madison, WI.

Siemens Industrial Automation, Inc (1995).
SAINT: Area-Detector Integration Software.; Madison, WI.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.01842(6) -0.00160(13) 0.11380(7) 0.0475 1.0000 Uani . . . . . . .
Mn2 Mn 0.13105(6) 0.11844(10) 0.05807(6) 0.0470 1.0000 Uani . . . . . . .
Mn3 Mn -0.07548(6) 0.12797(10) 0.14467(6) 0.0475 1.0000 Uani . . . . . . .
O123 O 0.0269(3) 0.0802(5) 0.1097(3) 0.0470 1.0000 Uani . U . . . . .
O1 O 0.2172(4) 0.0596(3) 0.3312(2) 0.0699 1.0000 Uani D U . . . . .
O2 O 0.1436(3) -0.0210(3) 0.2439(2) 0.0585 1.0000 Uani D U . . . . .
C1 C 0.2024(5) 0.0044(2) 0.3207(2) 0.0537 1.0000 Uani D U . . . . .
C2 C 0.2535(3) -0.0333(2) 0.4062(2) 0.0489 1.0000 Uani D U . . . . .
C3 C 0.2219(4) -0.0923(3) 0.4055(2) 0.0476 1.0000 Uani D U . . . . .
C4 C 0.2681(3) -0.1269(3) 0.4874(2) 0.0513 1.0000 Uani D U . . . . .
C5 C 0.3468(4) -0.1031(3) 0.5657(2) 0.0552 1.0000 Uani D U . . . . .
C6 C 0.3832(4) -0.0463(3) 0.5663(2) 0.0608 1.0000 Uani D U . . . . .
C7 C 0.3368(4) -0.0106(3) 0.4857(3) 0.0541 1.0000 Uani D U . . . . .
C8 C 0.2315(4) -0.1887(4) 0.4888(3) 0.0581 1.0000 Uani D U . . . . .
C9 C 0.4742(5) -0.0232(4) 0.6499(3) 0.0852 1.0000 Uani D U . . . . .
O12 O 0.2394(2) 0.1503(3) 0.0107(2) 0.0363 1.0000 Uani D U . . . . .
C12 C 0.3482(2) 0.1337(2) 0.0497(4) 0.0306 1.0000 Uani D U . . . . .
C22 C 0.4299(3) 0.1773(3) 0.0667(3) 0.0342 1.0000 Uani D U . . . . .
C32 C 0.5410(3) 0.1645(3) 0.1039(4) 0.0388 1.0000 Uani D U . . . . .
C42 C 0.5739(2) 0.1073(4) 0.1254(4) 0.0423 1.0000 Uani D U . . . . .
C52 C 0.4958(3) 0.0642(3) 0.1084(4) 0.0387 1.0000 Uani D U . . . . .
C62 C 0.3799(2) 0.0765(2) 0.0707(4) 0.0309 1.0000 Uani D U . . . . .
C72 C 0.3005(3) 0.0273(2) 0.0584(3) 0.0353 1.0000 Uani D U . . . . .
C82 C 0.3373(3) -0.0340(3) 0.0558(3) 0.0452 1.0000 Uani D U . . . . .
C92 C 0.3579(5) -0.0648(4) 0.1523(5) 0.0679 1.0000 Uani D U . . . . .
N92 N 0.1965(3) 0.0393(2) 0.0521(3) 0.0395 1.0000 Uani D U . . . . .
O92 O 0.1224(2) -0.0087(3) 0.0371(2) 0.0424 1.0000 Uani D U . . . . .
O13 O -0.1808(3) 0.1744(4) 0.1744(3) 0.0632 1.0000 Uani D U . . . . .
C13 C -0.1555(4) 0.2251(3) 0.2237(4) 0.0504 1.0000 Uani D U . . . . .
C23 C -0.2181(4) 0.2399(4) 0.2824(4) 0.0583 1.0000 Uani D U . . . . .
C33 C -0.1973(4) 0.2902(4) 0.3360(4) 0.0683 1.0000 Uani D U . . . . .
C43 C -0.1139(5) 0.3271(4) 0.3298(4) 0.0842 1.0000 Uani D U . . . . .
C53 C -0.0549(5) 0.3147(4) 0.2686(4) 0.0704 1.0000 Uani D U . . . . .
C63 C -0.0726(3) 0.2629(3) 0.2150(3) 0.0454 1.0000 Uani D U . . . . .
C73 C -0.0073(4) 0.2538(3) 0.1489(4) 0.0491 1.0000 Uani D U . . . . .
C83 C 0.0500(4) 0.3034(4) 0.1173(5) 0.0742 1.0000 Uani D U . . . . .
C93 C -0.0304(8) 0.3518(5) 0.0709(6) 0.1095 1.0000 Uani D U . . . . .
N93 N 0.0047(3) 0.2007(3) 0.1227(3) 0.0488 1.0000 Uani D U . . . . .
O93 O 0.0636(3) 0.1941(3) 0.0566(3) 0.0542 1.0000 Uani D U . . . . .
O11 O -0.0177(3) -0.0817(3) 0.1004(3) 0.0496 1.0000 Uani D U . . . . .
C11 C -0.0311(4) -0.1122(3) 0.1761(3) 0.0463 1.0000 Uani D U . . . . .
C21 C -0.0006(5) -0.1705(3) 0.1841(3) 0.0538 1.0000 Uani D U . . . . .
C31 C -0.0102(5) -0.2046(3) 0.2592(4) 0.0576 1.0000 Uani D U . . . . .
C41 C -0.0492(5) -0.1799(4) 0.3273(3) 0.0579 1.0000 Uani D U . . . . .
C51 C -0.0874(5) -0.1238(4) 0.3167(3) 0.0559 1.0000 Uani D U . . . . .
C61 C -0.0823(4) -0.0888(3) 0.2386(3) 0.0454 1.0000 Uani D U . . . . .
C71 C -0.1302(4) -0.0301(3) 0.2300(3) 0.0526 1.0000 Uani D U . . . . .
C81 C -0.2167(5) -0.0146(4) 0.2750(5) 0.0746 1.0000 Uani D U . . . . .
C910 C -0.3072(8) -0.0607(7) 0.2579(9) 0.074(3) 0.5000 Uiso D U . . 4 . .
C911 C -0.3265(14) -0.008(3) 0.1967(12) 0.241(15) 0.5000 Uiso D . . . 3 . .
N91 N -0.0995(3) 0.0075(3) 0.1767(3) 0.0517 1.0000 Uani D U . . . . .
O91 O -0.1558(3) 0.0614(3) 0.1623(3) 0.0509 1.0000 Uani D U . . . . .
O15 O 0.2438(3) 0.1289(4) 0.2037(3) 0.0447 1.0000 Uani D U . . . . .
C15 C 0.2940(5) 0.1800(4) 0.2535(5) 0.0807 1.0000 Uani D U . . . . .
C25 C 0.4053(6) 0.1674(6) 0.3198(5) 0.1207 1.0000 Uani D U . . . . .
O124 O -0.1661(3) 0.1393(4) -0.0178(3) 0.0625 1.0000 Uani D U . . . . .
C120 C -0.2032(5) 0.1924(5) -0.0675(5) 0.0676 1.0000 Uani D U . . . . .
C121 C -0.2991(5) 0.2173(5) -0.0419(5) 0.0834 1.0000 Uani D U . . . . .
O14 O 0.0360(3) 0.1273(4) 0.3006(3) 0.0501 1.0000 Uani D U . . . . .
C14 C 0.0126(10) 0.1371(6) 0.3878(7) 0.084(2) 0.6000 Uiso D U . . 1 . .
C24 C -0.0238(9) 0.0830(9) 0.4231(7) 0.088(2) 0.6000 Uiso D U . . 1 . .
C140 C 0.0409(14) 0.1626(10) 0.3801(11) 0.093(4) 0.4000 Uiso D U . . 2 . .
C240 C 0.1327(13) 0.1447(18) 0.4640(8) 0.091(4) 0.4000 Uiso D U . . 2 . .
H14 H 0.0939 0.1058 0.3104 0.0792 1.0000 Uiso . . . . . . .
H15 H 0.2349 0.1061 0.2461 0.0653 1.0000 Uiso . . . . . . .
H124 H -0.1173 0.1242 -0.0398 0.0945 1.0000 Uiso . . . . . . .
H31 H 0.1694 -0.1085 0.3503 0.0551 1.0000 Uiso . . . . . . .
H51 H 0.3768 -0.1268 0.6214 0.0641 1.0000 Uiso . . . . . . .
H71 H 0.3613 0.0285 0.4855 0.0673 1.0000 Uiso . . . . . . .
H81 H 0.2704 -0.2058 0.5489 0.0655 1.0000 Uiso . . . . . . .
H82 H 0.1529 -0.1897 0.4795 0.0655 1.0000 Uiso . . . . . . .
H83 H 0.2475 -0.2098 0.4389 0.0655 1.0000 Uiso . . . . . . .
H91 H 0.4895 0.0160 0.6385 0.0991 1.0000 Uiso . . . . . . .
H92 H 0.4515 -0.0259 0.7058 0.0991 1.0000 Uiso . . . . . . .
H93 H 0.5405 -0.0464 0.6591 0.0991 1.0000 Uiso . . . . . . .
H141 H 0.0727 0.1545 0.4319 0.1021 0.6000 Uiso . . . . 1 . .
H142 H -0.0518 0.1647 0.3720 0.1021 0.6000 Uiso . . . . 1 . .
H143 H 0.0544 0.1996 0.3718 0.1098 0.4000 Uiso . . . . 2 . .
H144 H -0.0279 0.1559 0.3958 0.1098 0.4000 Uiso . . . . 2 . .
H151 H 0.2473 0.1951 0.2878 0.0981 1.0000 Uiso . . . . . . .
H152 H 0.3010 0.2084 0.2079 0.0981 1.0000 Uiso . . . . . . .
H1201 H -0.1424 0.2199 -0.0497 0.0807 1.0000 Uiso . . . . . . .
H1202 H -0.2248 0.1856 -0.1338 0.0807 1.0000 Uiso . . . . . . .
H211 H 0.0279 -0.1872 0.1368 0.0679 1.0000 Uiso . . . . . . .
H221 H 0.4072 0.2166 0.0513 0.0438 1.0000 Uiso . . . . . . .
H231 H -0.2762 0.2138 0.2866 0.0718 1.0000 Uiso . . . . . . .
H241 H -0.0402 0.0921 0.4808 0.1073 0.6000 Uiso . . . . 1 . .
H242 H 0.0383 0.0568 0.4375 0.1073 0.6000 Uiso . . . . 1 . .
H243 H -0.0862 0.0671 0.3776 0.1073 0.6000 Uiso . . . . 1 . .
H251 H 0.4367 0.2022 0.3521 0.1223 1.0000 Uiso . . . . . . .
H252 H 0.3981 0.1391 0.3652 0.1223 1.0000 Uiso . . . . . . .
H253 H 0.4517 0.1523 0.2853 0.1223 1.0000 Uiso . . . . . . .
H311 H 0.0107 -0.2450 0.2638 0.0733 1.0000 Uiso . . . . . . .
H321 H 0.5959 0.1947 0.1156 0.0470 1.0000 Uiso . . . . . . .
H331 H -0.2419 0.2996 0.3760 0.0858 1.0000 Uiso . . . . . . .
H411 H -0.0503 -0.2021 0.3818 0.0697 1.0000 Uiso . . . . . . .
H421 H 0.6511 0.0979 0.1516 0.0501 1.0000 Uiso . . . . . . .
H431 H -0.0965 0.3607 0.3689 0.1084 1.0000 Uiso . . . . . . .
H511 H -0.1179 -0.1080 0.3628 0.0704 1.0000 Uiso . . . . . . .
H521 H 0.5192 0.0249 0.1225 0.0490 1.0000 Uiso . . . . . . .
H531 H 0.0001 0.3413 0.2623 0.0901 1.0000 Uiso . . . . . . .
H811 H -0.1809 -0.0114 0.3431 0.0980 0.5000 Uiso . . . . 4 . .
H812 H -0.2486 0.0217 0.2509 0.0980 0.6000 Uiso . . . . 4 . .
H813 H -0.2160 -0.0428 0.3238 0.0980 0.5000 Uiso . . . . 3 . .
H814 H -0.2012 0.0230 0.3041 0.0980 0.5000 Uiso . . . . 3 . .
H821 H 0.4045 -0.0342 0.0393 0.0502 1.0000 Uiso . . . . . . .
H822 H 0.2802 -0.0546 0.0086 0.0502 1.0000 Uiso . . . . . . .
H831 H 0.1052 0.3190 0.1714 0.0983 1.0000 Uiso . . . . . . .
H832 H 0.0840 0.2895 0.0722 0.0983 1.0000 Uiso . . . . . . .
H911 H -0.3612 -0.0486 0.2880 0.0939 0.5000 Uiso . . . . 4 . .
H912 H -0.2762 -0.0969 0.2826 0.0939 0.5000 Uiso . . . . 4 . .
H913 H -0.3439 -0.0637 0.1905 0.0939 0.6000 Uiso . . . . 4 . .
H914 H -0.3851 -0.0052 0.2253 0.2945 0.5000 Uiso . . . . 3 . .
H915 H -0.3414 -0.0528 0.1703 0.2945 0.5000 Uiso . . . . 3 . .
H916 H -0.3266 0.0129 0.1507 0.2945 0.5000 Uiso . . . . 3 . .
H921 H 0.3813 -0.1040 0.1477 0.0722 1.0000 Uiso . . . . . . .
H922 H 0.4150 -0.0447 0.2003 0.0722 1.0000 Uiso . . . . . . .
H923 H 0.2907 -0.0651 0.1695 0.0722 1.0000 Uiso . . . . . . .
H931 H 0.0087 0.3825 0.0519 0.1489 1.0000 Uiso . . . . . . .
H932 H -0.0657 0.3665 0.1153 0.1489 1.0000 Uiso . . . . . . .
H933 H -0.0869 0.3369 0.0160 0.1489 1.0000 Uiso . . . . . . .
H1211 H -0.3216 0.2529 -0.0750 0.1062 1.0000 Uiso . . . . . . .
H1212 H -0.2771 0.2245 0.0257 0.1062 1.0000 Uiso . . . . . . .
H1213 H -0.3594 0.1902 -0.0584 0.1062 1.0000 Uiso . . . . . . .
H2401 H 0.1332 0.1612 0.5196 0.1076 0.4000 Uiso . . . . 2 . .
H2402 H 0.2010 0.1424 0.4522 0.1076 0.4000 Uiso . . . . 2 . .
H2403 H 0.1187 0.0987 0.4762 0.1076 0.4000 Uiso . . . . 2 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0269(5) 0.057(5) 0.0610(6) 0.0026(12) 0.0179(4) -0.0008(9)
Mn2 0.0270(4) 0.056(4) 0.0626(6) 0.0003(10) 0.0208(4) -0.0011(8)
Mn3 0.0300(4) 0.043(4) 0.0754(6) -0.0024(10) 0.0250(4) -0.0016(8)
O123 0.0312(17) 0.047(4) 0.066(2) -0.007(3) 0.0210(15) -0.006(2)
O1 0.074(3) 0.056(4) 0.081(3) -0.005(4) 0.025(2) 0.001(5)
O2 0.0483(19) 0.063(6) 0.0600(19) 0.007(3) 0.0111(16) -0.005(3)
C1 0.044(3) 0.058(5) 0.064(3) -0.001(3) 0.023(2) -0.004(5)
C2 0.040(3) 0.055(5) 0.053(2) -0.010(3) 0.0169(19) -0.005(4)
C3 0.045(3) 0.055(5) 0.038(2) -0.014(3) 0.007(2) -0.009(4)
C4 0.046(3) 0.061(5) 0.047(2) -0.005(3) 0.015(2) -0.012(4)
C5 0.056(3) 0.067(5) 0.038(2) 0.007(4) 0.009(2) -0.020(4)
C6 0.073(3) 0.075(5) 0.040(2) 0.000(3) 0.025(2) -0.035(4)
C7 0.056(3) 0.054(6) 0.054(2) -0.004(3) 0.020(2) -0.026(4)
C8 0.060(3) 0.058(5) 0.053(3) -0.007(4) 0.013(3) -0.011(5)
C9 0.115(4) 0.095(8) 0.040(3) 0.005(5) 0.017(2) -0.065(5)
O12 0.0263(13) 0.036(5) 0.0467(18) -0.003(3) 0.0107(13) 0.002(2)
C12 0.0259(16) 0.032(4) 0.037(3) -0.003(4) 0.014(2) 0.001(2)
C22 0.0303(18) 0.028(5) 0.050(3) -0.003(4) 0.021(2) 0.002(3)
C32 0.0290(17) 0.037(5) 0.051(3) 0.008(5) 0.013(2) -0.005(3)
C42 0.024(2) 0.039(5) 0.064(4) 0.008(5) 0.015(2) 0.001(3)
C52 0.0279(17) 0.034(5) 0.058(3) 0.005(4) 0.018(2) 0.002(3)
C62 0.0273(16) 0.032(4) 0.036(3) 0.003(4) 0.014(2) -0.003(2)
C72 0.0254(17) 0.033(4) 0.047(3) -0.001(4) 0.010(2) -0.003(2)
C82 0.030(2) 0.034(4) 0.063(3) -0.009(4) 0.001(3) -0.002(3)
C92 0.054(3) 0.047(7) 0.081(4) 0.015(5) -0.010(3) -0.003(5)
N92 0.0256(16) 0.038(4) 0.057(2) -0.009(3) 0.0166(18) -0.008(2)
O92 0.0268(15) 0.039(5) 0.0610(18) -0.006(3) 0.0134(14) -0.010(2)
O13 0.0339(18) 0.057(4) 0.107(3) -0.007(3) 0.035(2) -0.005(3)
C13 0.029(2) 0.062(6) 0.059(3) 0.004(4) 0.013(2) -0.003(4)
C23 0.042(3) 0.080(6) 0.056(3) -0.004(4) 0.020(2) -0.016(4)
C33 0.075(3) 0.092(6) 0.048(3) -0.010(4) 0.033(3) -0.023(4)
C43 0.110(4) 0.094(7) 0.065(3) -0.027(5) 0.050(3) -0.047(5)
C53 0.077(4) 0.075(6) 0.067(4) -0.014(4) 0.035(3) -0.027(4)
C63 0.038(2) 0.050(5) 0.047(3) 0.012(4) 0.013(2) 0.001(3)
C73 0.036(3) 0.047(4) 0.068(4) 0.020(4) 0.022(2) 0.013(4)
C83 0.086(4) 0.051(5) 0.109(5) 0.016(5) 0.065(4) 0.004(4)
C93 0.187(6) 0.062(7) 0.119(5) 0.051(6) 0.104(4) 0.048(6)
N93 0.025(2) 0.049(3) 0.075(3) 0.014(3) 0.0205(19) 0.010(3)
O93 0.0394(18) 0.047(4) 0.087(3) 0.009(3) 0.0342(18) 0.006(3)
O11 0.0325(17) 0.050(4) 0.068(2) 0.009(2) 0.0175(15) -0.010(2)
C11 0.031(3) 0.049(5) 0.061(3) 0.010(4) 0.017(2) 0.006(4)
C21 0.048(3) 0.051(5) 0.069(3) 0.008(4) 0.028(3) 0.012(5)
C31 0.062(3) 0.037(6) 0.081(4) 0.006(4) 0.033(3) 0.003(5)
C41 0.064(4) 0.043(5) 0.071(3) 0.002(4) 0.027(3) -0.001(5)
C51 0.067(4) 0.042(5) 0.067(3) -0.001(4) 0.032(3) -0.001(5)
C61 0.034(3) 0.043(4) 0.059(3) -0.002(3) 0.014(2) -0.006(4)
C71 0.051(3) 0.049(4) 0.062(3) 0.005(4) 0.024(3) 0.005(4)
C81 0.078(3) 0.056(6) 0.111(4) 0.012(5) 0.060(3) 0.010(3)
N91 0.041(2) 0.050(4) 0.064(3) 0.006(4) 0.015(2) -0.003(3)
O91 0.0346(18) 0.054(4) 0.069(2) 0.000(3) 0.0236(18) 0.000(3)
O15 0.049(2) 0.028(10) 0.059(2) -0.003(3) 0.0188(17) -0.016(3)
C15 0.073(4) 0.103(14) 0.077(5) -0.060(7) 0.039(3) -0.064(7)
C25 0.120(5) 0.15(4) 0.075(5) -0.043(8) -0.001(4) -0.054(8)
O124 0.051(2) 0.053(10) 0.085(3) 0.006(3) 0.0232(19) 0.003(3)
C120 0.063(4) 0.058(8) 0.086(4) 0.011(7) 0.028(4) 0.006(6)
C121 0.073(4) 0.090(17) 0.092(5) 0.019(8) 0.032(4) 0.028(7)
O14 0.060(2) 0.009(12) 0.082(2) -0.001(3) 0.0222(17) 0.003(3)

_refine_ls_extinction_method     None
#_oxford_refine_ls_scale 0.4460(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_555 2.375(4) yes
Mn1 . Mn2 . 3.300(3) yes
Mn1 . Mn3 . 3.267(4) yes
Mn1 . O123 . 1.873(11) yes
Mn1 . O2 . 2.107(4) yes
Mn1 . O92 . 1.974(3) yes
Mn1 . O11 . 1.879(8) yes
Mn1 . N91 . 1.981(3) yes
Mn2 . O11 2_555 2.465(5) yes
Mn2 . Mn3 . 3.2238(10) yes
Mn2 . O123 . 1.910(6) yes
Mn2 . O12 . 1.854(3) yes
Mn2 . N92 . 1.997(5) yes
Mn2 . O93 . 1.921(7) yes
Mn2 . O15 . 2.178(4) yes
Mn3 . O123 . 1.872(7) yes
Mn3 . O13 . 1.847(6) yes
Mn3 . N93 . 2.018(6) yes
Mn3 . O91 . 1.885(6) yes
Mn3 . O124 . 2.314(5) yes
Mn3 . O14 . 2.280(4) yes
O1 . C1 . 1.276(6) yes
O2 . C1 . 1.277(4) yes
C1 . C2 . 1.492(4) yes
C2 . C3 . 1.404(5) yes
C2 . C7 . 1.400(4) yes
C3 . C4 . 1.403(4) yes
C3 . H31 . 0.946 no
C4 . C5 . 1.372(4) yes
C4 . C8 . 1.487(6) yes
C5 . C6 . 1.375(5) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.405(4) yes
C6 . C9 . 1.487(5) yes
C7 . H71 . 0.945 no
C8 . H81 . 0.949 no
C8 . H82 . 0.951 no
C8 . H83 . 0.949 no
C9 . H91 . 0.940 no
C9 . H92 . 0.950 no
C9 . H93 . 0.959 no
O12 . C12 . 1.358(4) yes
C12 . C22 . 1.394(5) yes
C12 . C62 . 1.373(5) yes
C22 . C32 . 1.359(4) yes
C22 . H221 . 0.948 no
C32 . C42 . 1.377(6) yes
C32 . H321 . 0.951 no
C42 . C52 . 1.354(5) yes
C42 . H421 . 0.947 no
C52 . C62 . 1.412(4) yes
C52 . H521 . 0.947 no
C62 . C72 . 1.472(5) yes
C72 . C82 . 1.477(7) yes
C72 . N92 . 1.306(4) yes
C82 . C92 . 1.530(7) yes
C82 . H821 . 0.945 no
C82 . H822 . 0.952 no
C92 . H921 . 0.950 no
C92 . H922 . 0.952 no
C92 . H923 . 0.951 no
N92 . O92 . 1.409(5) yes
O13 . C13 . 1.350(7) yes
C13 . C23 . 1.376(4) yes
C13 . C63 . 1.385(5) yes
C23 . C33 . 1.370(6) yes
C23 . H231 . 0.957 no
C33 . C43 . 1.366(5) yes
C33 . H331 . 0.952 no
C43 . C53 . 1.358(5) yes
C43 . H431 . 0.942 no
C53 . C63 . 1.400(6) yes
C53 . H531 . 0.945 no
C63 . C73 . 1.465(4) yes
C73 . C83 . 1.489(6) yes
C73 . N93 . 1.294(6) yes
C83 . C93 . 1.507(8) yes
C83 . H831 . 0.946 no
C83 . H832 . 0.946 no
C93 . H931 . 0.947 no
C93 . H932 . 0.954 no
C93 . H933 . 0.955 no
N93 . O93 . 1.397(4) yes
O11 . C11 . 1.364(5) yes
C11 . C21 . 1.379(7) yes
C11 . C61 . 1.379(4) yes
C21 . C31 . 1.385(5) yes
C21 . H211 . 0.953 no
C31 . C41 . 1.363(5) yes
C31 . H311 . 0.956 no
C41 . C51 . 1.359(7) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.415(5) yes
C51 . H511 . 0.946 no
C61 . C71 . 1.459(7) yes
C71 . C81 . 1.475(5) yes
C71 . N91 . 1.297(6) yes
C81 . C911 . 1.502(9) yes
C81 . H813 . 0.959 no
C81 . H814 . 0.953 no
C910 . H911 . 0.956 no
C910 . H912 . 0.936 no
C910 . H913 . 0.955 no
C911 . H914 . 0.955 no
C911 . H915 . 1.092 no
C911 . H916 . 0.825 no
N91 . O91 . 1.401(7) yes
O15 . C15 . 1.415(7) yes
O15 . H15 . 0.845 no
C15 . C25 . 1.459(6) yes
C15 . H151 . 0.947 no
C15 . H152 . 0.955 no
C25 . H251 . 0.946 no
C25 . H252 . 0.952 no
C25 . H253 . 0.947 no
O124 . C120 . 1.416(8) yes
O124 . H124 . 0.849 no
C120 . C121 . 1.479(7) yes
C120 . H1201 . 0.958 no
C120 . H1202 . 0.938 no
C121 . H1211 . 0.945 no
C121 . H1212 . 0.957 no
C121 . H1213 . 0.948 no
O14 . C14 . 1.415(7) yes
O14 . H14 . 0.850 no
C14 . C24 . 1.465(9) yes
C14 . H141 . 0.917 no
C14 . H142 . 0.993 no
C24 . H241 . 0.954 no
C24 . H242 . 0.951 no
C24 . H243 . 0.930 no
C140 . C240 . 1.458(9) yes
C140 . H143 . 0.877 no
C140 . H144 . 0.971 no
C240 . H2401 . 0.897 no
C240 . H2402 . 0.926 no
C240 . H2403 . 1.088 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_555 Mn1 . Mn2 . 86.43(16) yes
O92 2_555 Mn1 . Mn3 . 81.08(17) yes
Mn2 . Mn1 . Mn3 . 58.80(6) yes
O92 2_555 Mn1 . O123 . 84.5(2) yes
Mn2 . Mn1 . O123 . 29.61(10) yes
Mn3 . Mn1 . O123 . 29.28(11) yes
O92 2_555 Mn1 . O2 . 173.4(3) yes
Mn2 . Mn1 . O2 . 98.26(16) yes
Mn3 . Mn1 . O2 . 105.26(18) yes
O123 . Mn1 . O2 . 101.8(2) yes
O92 2_555 Mn1 . O92 . 84.65(12) yes
Mn2 . Mn1 . O92 . 61.2(2) yes
Mn3 . Mn1 . O92 . 118.8(2) yes
O123 . Mn1 . O92 . 90.5(2) yes
O2 . Mn1 . O92 . 93.56(14) yes
O92 2_555 Mn1 . O11 . 85.1(2) yes
Mn2 . Mn1 . O11 . 152.87(12) yes
Mn3 . Mn1 . O11 . 144.15(11) yes
O123 . Mn1 . O11 . 168.90(19) yes
O2 . Mn1 . O11 . 88.7(2) yes
O92 2_555 Mn1 . N91 . 88.79(16) yes
Mn2 . Mn1 . N91 . 117.8(2) yes
Mn3 . Mn1 . N91 . 59.2(2) yes
O123 . Mn1 . N91 . 88.2(2) yes
O2 . Mn1 . N91 . 93.03(17) yes
O92 . Mn1 . O11 . 92.3(2) yes
O92 . Mn1 . N91 . 173.41(18) yes
O11 . Mn1 . N91 . 87.8(2) yes
O11 2_555 Mn2 . Mn1 . 77.61(15) yes
O11 2_555 Mn2 . Mn3 . 95.57(8) yes
Mn1 . Mn2 . Mn3 . 60.09(6) yes
O11 2_555 Mn2 . O123 . 87.36(19) yes
Mn1 . Mn2 . O123 . 29.0(3) yes
Mn3 . Mn2 . O123 . 31.2(3) yes
O11 2_555 Mn2 . O12 . 93.12(15) yes
Mn1 . Mn2 . O12 . 146.90(19) yes
Mn3 . Mn2 . O12 . 153.0(2) yes
O123 . Mn2 . O12 . 175.4(3) yes
O11 2_555 Mn2 . N92 . 77.0(2) yes
Mn1 . Mn2 . N92 . 58.14(13) yes
Mn3 . Mn2 . N92 . 117.95(15) yes
O123 . Mn2 . N92 . 86.8(3) yes
O12 . Mn2 . N92 . 88.90(19) yes
O11 2_555 Mn2 . O93 . 100.0(2) yes
Mn1 . Mn2 . O93 . 121.99(12) yes
Mn3 . Mn2 . O93 . 62.60(12) yes
O123 . Mn2 . O93 . 93.6(3) yes
O12 . Mn2 . O93 . 90.7(2) yes
O11 2_555 Mn2 . O15 . 166.2(3) yes
Mn1 . Mn2 . O15 . 92.6(2) yes
Mn3 . Mn2 . O15 . 87.76(9) yes
O123 . Mn2 . O15 . 88.62(19) yes
O12 . Mn2 . O15 . 89.87(15) yes
N92 . Mn2 . O93 . 176.90(18) yes
N92 . Mn2 . O15 . 89.6(3) yes
O93 . Mn2 . O15 . 93.5(3) yes
Mn2 . Mn3 . Mn1 . 61.11(5) yes
Mn2 . Mn3 . O123 . 31.9(3) yes
Mn1 . Mn3 . O123 . 29.3(3) yes
Mn2 . Mn3 . O13 . 148.3(2) yes
Mn1 . Mn3 . O13 . 150.1(2) yes
O123 . Mn3 . O13 . 177.6(2) yes
Mn2 . Mn3 . N93 . 59.52(15) yes
Mn1 . Mn3 . N93 . 120.33(14) yes
O123 . Mn3 . N93 . 91.1(3) yes
O13 . Mn3 . N93 . 89.6(3) yes
Mn2 . Mn3 . O91 . 121.85(19) yes
Mn1 . Mn3 . O91 . 61.26(18) yes
O123 . Mn3 . O91 . 90.5(4) yes
O13 . Mn3 . O91 . 88.8(2) yes
N93 . Mn3 . O91 . 177.7(2) yes
Mn2 . Mn3 . O124 . 78.38(9) yes
Mn1 . Mn3 . O124 . 92.4(2) yes
O123 . Mn3 . O124 . 86.6(2) yes
O13 . Mn3 . O124 . 91.2(2) yes
N93 . Mn3 . O124 . 81.5(3) yes
Mn2 . Mn3 . O14 . 94.52(9) yes
Mn1 . Mn3 . O14 . 89.9(2) yes
O123 . Mn3 . O14 . 90.7(2) yes
O13 . Mn3 . O14 . 91.5(2) yes
N93 . Mn3 . O14 . 89.2(2) yes
O91 . Mn3 . O124 . 96.9(2) yes
O91 . Mn3 . O14 . 92.5(2) yes
O124 . Mn3 . O14 . 170.3(2) yes
Mn2 . O123 . Mn1 . 121.4(4) yes
Mn2 . O123 . Mn3 . 116.9(6) yes
Mn1 . O123 . Mn3 . 121.4(3) yes
Mn1 . O2 . C1 . 140.0(3) yes
O2 . C1 . O1 . 125.27(6) yes
O2 . C1 . C2 . 117.34(6) yes
O1 . C1 . C2 . 117.33(6) yes
C1 . C2 . C3 . 120.07(5) yes
C1 . C2 . C7 . 120.06(5) yes
C3 . C2 . C7 . 119.81(5) yes
C2 . C3 . C4 . 119.54(6) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 119.51(5) yes
C3 . C4 . C8 . 119.97(5) yes
C5 . C4 . C8 . 120.52(5) yes
C4 . C5 . C6 . 121.95(6) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C7 . 119.49(5) yes
C5 . C6 . C9 . 120.51(5) yes
C7 . C6 . C9 . 119.96(5) yes
C6 . C7 . C2 . 119.53(6) yes
C6 . C7 . H71 . 120.1 no
C2 . C7 . H71 . 120.4 no
C4 . C8 . H81 . 109.5 no
C4 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
C4 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.7 no
C6 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 110.3 no
C6 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 108.7 no
Mn2 . O12 . C12 . 119.2(2) yes
O12 . C12 . C22 . 117.45(7) yes
O12 . C12 . C62 . 122.90(7) yes
C22 . C12 . C62 . 119.64(7) yes
C12 . C22 . C32 . 121.43(8) yes
C12 . C22 . H221 . 119.0 no
C32 . C22 . H221 . 119.6 no
C22 . C32 . C42 . 119.47(8) yes
C22 . C32 . H321 . 120.6 no
C42 . C32 . H321 . 119.9 no
C32 . C42 . C52 . 120.00(8) yes
C32 . C42 . H421 . 120.2 no
C52 . C42 . H421 . 119.8 no
C42 . C52 . C62 . 121.55(8) yes
C42 . C52 . H521 . 119.4 no
C62 . C52 . H521 . 119.0 no
C52 . C62 . C12 . 117.89(7) yes
C52 . C62 . C72 . 117.98(7) yes
C12 . C62 . C72 . 124.12(7) yes
C62 . C72 . C82 . 121.44(7) yes
C62 . C72 . N92 . 117.98(7) yes
C82 . C72 . N92 . 120.56(7) yes
C72 . C82 . C92 . 112.17(9) yes
C72 . C82 . H821 . 108.8 no
C92 . C82 . H821 . 109.0 no
C72 . C82 . H822 . 108.6 no
C92 . C82 . H822 . 108.5 no
H821 . C82 . H822 . 109.8 no
C82 . C92 . H921 . 109.6 no
C82 . C92 . H922 . 109.5 no
H921 . C92 . H922 . 109.3 no
C82 . C92 . H923 . 109.8 no
H921 . C92 . H923 . 109.3 no
H922 . C92 . H923 . 109.2 no
Mn2 . N92 . C72 . 126.91(19) yes
Mn2 . N92 . O92 . 116.8(2) yes
C72 . N92 . O92 . 116.28(9) yes
N92 . O92 . Mn1 2_555 109.4(3) yes
N92 . O92 . Mn1 . 111.5(3) yes
Mn1 2_555 O92 . Mn1 . 95.35(12) yes
Mn3 . O13 . C13 . 123.5(3) yes
O13 . C13 . C23 . 117.45(7) yes
O13 . C13 . C63 . 122.92(7) yes
C23 . C13 . C63 . 119.60(7) yes
C13 . C23 . C33 . 121.40(8) yes
C13 . C23 . H231 . 118.7 no
C33 . C23 . H231 . 119.9 no
C23 . C33 . C43 . 119.45(8) yes
C23 . C33 . H331 . 119.9 no
C43 . C33 . H331 . 120.6 no
C33 . C43 . C53 . 120.00(8) yes
C33 . C43 . H431 . 119.9 no
C53 . C43 . H431 . 120.1 no
C43 . C53 . C63 . 121.56(8) yes
C43 . C53 . H531 . 119.6 no
C63 . C53 . H531 . 118.9 no
C53 . C63 . C13 . 117.85(7) yes
C53 . C63 . C73 . 117.90(7) yes
C13 . C63 . C73 . 124.14(7) yes
C63 . C73 . C83 . 121.38(8) yes
C63 . C73 . N93 . 117.98(8) yes
C83 . C73 . N93 . 120.52(8) yes
C73 . C83 . C93 . 112.24(9) yes
C73 . C83 . H831 . 108.9 no
C93 . C83 . H831 . 108.2 no
C73 . C83 . H832 . 109.1 no
C93 . C83 . H832 . 108.2 no
H831 . C83 . H832 . 110.1 no
C83 . C93 . H931 . 110.0 no
C83 . C93 . H932 . 109.7 no
H931 . C93 . H932 . 109.4 no
C83 . C93 . H933 . 109.7 no
H931 . C93 . H933 . 109.3 no
H932 . C93 . H933 . 108.7 no
Mn3 . N93 . C73 . 127.9(2) yes
Mn3 . N93 . O93 . 114.7(2) yes
C73 . N93 . O93 . 116.23(9) yes
N93 . O93 . Mn2 . 114.5(2) yes
Mn2 2_555 O11 . Mn1 . 118.6(2) yes
Mn2 2_555 O11 . C11 . 114.4(3) yes
Mn1 . O11 . C11 . 119.9(2) yes
O11 . C11 . C21 . 117.43(8) yes
O11 . C11 . C61 . 122.90(8) yes
C21 . C11 . C61 . 119.41(8) yes
C11 . C21 . C31 . 121.32(8) yes
C11 . C21 . H211 . 118.8 no
C31 . C21 . H211 . 119.9 no
C21 . C31 . C41 . 119.37(8) yes
C21 . C31 . H311 . 120.6 no
C41 . C31 . H311 . 120.0 no
C31 . C41 . C51 . 119.93(8) yes
C31 . C41 . H411 . 119.8 no
C51 . C41 . H411 . 120.2 no
C41 . C51 . C61 . 121.52(8) yes
C41 . C51 . H511 . 118.9 no
C61 . C51 . H511 . 119.5 no
C51 . C61 . C11 . 117.81(7) yes
C51 . C61 . C71 . 117.94(7) yes
C11 . C61 . C71 . 124.25(7) yes
C61 . C71 . C81 . 121.33(8) yes
C61 . C71 . N91 . 118.02(7) yes
C81 . C71 . N91 . 120.53(8) yes
C71 . C81 . C911 . 107.9(8) yes
C71 . C81 . H813 . 109.7 no
C911 . C81 . H813 . 115.6 no
C71 . C81 . H814 . 109.9 no
C911 . C81 . H814 . 105.1 no
H813 . C81 . H814 . 108.5 no
C81 . C910 . H911 . 109.0 no
C81 . C910 . H912 . 110.5 no
H911 . C910 . H912 . 110.2 no
C81 . C910 . H913 . 108.5 no
H911 . C910 . H913 . 108.5 no
H912 . C910 . H913 . 110.2 no
C81 . C911 . H914 . 108.4 no
C81 . C911 . H915 . 100.9 no
H914 . C911 . H915 . 98.4 no
C81 . C911 . H916 . 116.9 no
H914 . C911 . H916 . 121.1 no
H915 . C911 . H916 . 107.3 no
Mn1 . N91 . C71 . 127.9(3) yes
Mn1 . N91 . O91 . 115.8(3) yes
C71 . N91 . O91 . 116.28(9) yes
N91 . O91 . Mn3 . 117.6(2) yes
Mn2 . O15 . C15 . 130.2(5) yes
Mn2 . O15 . H15 . 117.4 no
C15 . O15 . H15 . 105.6 no
O15 . C15 . C25 . 111.09(9) yes
O15 . C15 . H151 . 109.0 no
C25 . C15 . H151 . 109.7 no
O15 . C15 . H152 . 108.7 no
C25 . C15 . H152 . 109.0 no
H151 . C15 . H152 . 109.3 no
C15 . C25 . H251 . 109.3 no
C15 . C25 . H252 . 108.8 no
H251 . C25 . H252 . 109.6 no
C15 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 110.1 no
H252 . C25 . H253 . 109.6 no
Mn3 . O124 . C120 . 127.1(6) yes
Mn3 . O124 . H124 . 99.5 no
C120 . O124 . H124 . 108.2 no
O124 . C120 . C121 . 111.11(9) yes
O124 . C120 . H1201 . 108.3 no
C121 . C120 . H1201 . 108.5 no
O124 . C120 . H1202 . 109.6 no
C121 . C120 . H1202 . 109.4 no
H1201 . C120 . H1202 . 109.8 no
C120 . C121 . H1211 . 109.7 no
C120 . C121 . H1212 . 109.5 no
H1211 . C121 . H1212 . 109.3 no
C120 . C121 . H1213 . 109.3 no
H1211 . C121 . H1213 . 110.0 no
H1212 . C121 . H1213 . 109.0 no
Mn3 . O14 . C14 . 132.1(5) yes
Mn3 . O14 . H14 . 113.4 no
C14 . O14 . H14 . 110.2 no
O14 . C14 . C24 . 111.11(9) yes
O14 . C14 . H141 . 110.6 no
C24 . C14 . H141 . 113.1 no
O14 . C14 . H142 . 105.8 no
C24 . C14 . H142 . 107.4 no
H141 . C14 . H142 . 108.5 no
C14 . C24 . H241 . 107.9 no
C14 . C24 . H242 . 106.6 no
H241 . C24 . H242 . 109.0 no
C14 . C24 . H243 . 111.1 no
H241 . C24 . H243 . 110.9 no
H242 . C24 . H243 . 111.1 no
O14 . C140 . C240 . 111.08(9) yes
O14 . C140 . H143 . 113.5 no
C240 . C140 . H143 . 104.6 no
O14 . C140 . H144 . 107.1 no
C240 . C140 . H144 . 106.3 no
H143 . C140 . H144 . 114.1 no
C140 . C240 . H2401 . 115.5 no
C140 . C240 . H2402 . 112.9 no
H2401 . C240 . H2402 . 116.6 no
C140 . C240 . H2403 . 106.5 no
H2401 . C240 . H2403 . 102.4 no
H2402 . C240 . H2403 . 100.5 no

# Attachment 'mn6sa3.cif'

data_mn6sa3
_database_code_depnum_ccdc_archive 'CCDC 671315'

#1.5 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mn6sa3 in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by C. Milios'

_exptl_crystal_recrystallization_method 
;
Slow evaporation of an ethanol solution
;

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.48
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 11.13 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.50
088_ALERT_3_A Poor Data / Parameter Ratio .................... 4.22
911_ALERT_3_B # Missing FCF Refl Between THmin & STh/L= 0.526 919
020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.15
913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 58

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6]..... 14.84 Deg.

Rint and Rsigma increase sharply beyond 0.9 Ang. resolution.

INTENSITY STATISTICS FOR DATASET # 1 mn6sa3.hkl

Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) R(sigma)

Inf - 2.40 169 325 52.0 5.50 126.4 18.10 0.0637 0.0513
2.40 - 1.90 174 319 54.5 4.82 120.9 16.44 0.0793 0.0518
1.90 - 1.65 178 327 54.4 5.18 75.2 15.11 0.0865 0.0514
1.65 - 1.50 169 317 53.3 4.80 66.7 13.65 0.1046 0.0562
1.50 - 1.35 237 463 51.2 4.65 53.8 11.12 0.1149 0.0654
1.35 - 1.25 217 447 48.5 4.02 44.3 8.90 0.1916 0.0921
1.25 - 1.15 301 613 49.1 4.06 25.1 6.35 0.2209 0.1284
1.15 - 1.10 196 406 48.3 3.76 20.7 5.06 0.3592 0.1730
1.10 - 1.05 213 455 46.8 3.30 15.8 4.53 0.3461 0.2279
1.05 - 1.00 278 580 47.9 3.43 14.7 3.89 0.4256 0.2666
1.00 - 0.95 302 703 43.0 2.90 10.8 2.73 0.6174 0.3656
0.95 - 0.90 358 854 41.9 2.74 9.7 2.21 0.7301 0.4466
0.90 - 0.85 415 1084 38.3 2.43 5.6 1.26 1.2587 0.8229
0.85 - 0.84 116 317 36.6 1.97 5.1 0.49 4.1197 1.2994

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.80 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.28 Ratio
241_ALERT_2_A Check High Ueq as Compared to Neighbors for C910
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C81
241_ALERT_2_B Check High Ueq as Compared to Neighbors for O13
241_ALERT_2_B Check High Ueq as Compared to Neighbors for C911
432_ALERT_2_B Short Inter X...Y Contact C43 .. C911 .. 2.94 Ang.
241_ALERT_2_C Check High Ueq as Compared to Neighbors for O93
241_ALERT_2_C Check High Ueq as Compared to Neighbors for O124
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C43
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn3
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C120

Some terminal methyl groups (notably C91 and in the disordered EtOH) show
high thermal motion, this is not unexpected or unusal for this type of
structure.

410_ALERT_2_A Short Intra H...H Contact H511 .. H915 .. 1.65 Ang.
411_ALERT_2_A Short Inter H...H Contact H521 .. H913 .. 1.67 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H1211 .. H2402 .. 1.69 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H92 .. H911 .. 1.48 Ang.
432_ALERT_2_A Short Inter X...Y Contact C121 .. C240 .. 2.82 Ang.
410_ALERT_2_B Short Intra H...H Contact H511 .. H811 .. 1.88 Ang.
411_ALERT_2_B Short Inter H...H Contact H431 .. H912 .. 1.96 Ang.
411_ALERT_2_B Short Inter H...H Contact H431 .. H916 .. 1.92 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H1211 .. H143 .. 1.99 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H51 .. H253 .. 2.09 Ang.
413_ALERT_2_B Short Inter XH3 .. XHn H531 .. H921 .. 2.02 Ang.
432_ALERT_2_B Short Inter X...Y Contact C52 .. C910 .. 3.03 Ang.
411_ALERT_2_C Short Inter H...H Contact H2401 .. H411 .. 2.11 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H1211 .. H2401 .. 2.10 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H83 .. H832 .. 2.14 Ang.
432_ALERT_2_C Short Inter X...Y Contact C9 .. C910 .. 3.12 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

732_ALERT_1_A Angle Calc 117.0(6), Rep 117.04(7) ...... 8.57 su-Ra
O11 -C11 -C21 1.555 1.555 1.555
732_ALERT_1_A Angle Calc 123.8(7), Rep 123.79(7) ...... 9.90 su-Ra
O11 -C11 -C61 1.555 1.555 1.555
721_ALERT_1_C Bond Calc 0.96000, Rep 0.94900 Dev... 0.01 Ang.
C911 -H914 1.555 1.555

...+Numerous similar alerts at A and C levels.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

910_ALERT_3_C # Missing FCF Reflections Below Th(Min) ........ 4

Very strong reflections overload the detector pixels with synchrotron
radiation.

213_ALERT_2_C Atom C6 has ADP max/min Ratio ............. 3.30 prola
213_ALERT_2_C Atom C9 has ADP max/min Ratio ............. 3.20 prola
213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.60 prola
213_ALERT_2_C Atom C51 has ADP max/min Ratio ............. 3.50 oblat
220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.70 Ratio
232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn2 - O11_a .. 5.27 su
301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8
380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C9
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C12
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O11

no action taken here

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 840

Crystals list 16 attached here:

#LIST 16
SAME 0.01 O(12) C(12) C(22) C(32) C(42) C(52) C(62) C(72)
CONT C(82) C(92) N(92) O(92) AND
CONT O(11) C(11) C(21) C(31) C(41) C(51) C(61) C(71) C(81)
CONT C(910) N(91) O(91) AND
CONT O(13) C(13) C(23) C(33) C(43) C(53) C(63) C(73) C(83)
CONT C(93) N(93) O(93)
SAME 0.01 O(1) O(2) C(1) C(2) C(3) C(4) C(5) C(6) C(7)
CONT C(8) C(9) AND
CONT O(2) O(1) C(1) C(2) C(7) C(6) C(5) C(4) C(3) C(9) C(8)
SAME 0.01 O(124) C(120) C(121) AND
CONT O(15) C(15) C(25) AND
CONT O(14) C(140) C(240) AND
CONT O(14) C(14) C(24)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00200 = O(1) TO C(1)
VIBR .0, 0.00200 = O(2) TO C(1)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(15) TO C(15)
VIBR .0, 0.00200 = O(91) TO N(91)
VIBR .0, 0.00200 = O(92) TO N(92)
VIBR .0, 0.00200 = O(93) TO N(93)
VIBR .0, 0.00200 = O(124) TO C(120)
VIBR .0, 0.00200 = N(91) TO C(71)
VIBR .0, 0.00500 = C(71) TO O(91)
VIBR .0, 0.00200 = N(92) TO C(72)
VIBR .0, 0.00500 = C(72) TO O(92)
VIBR .0, 0.00200 = N(93) TO C(73)
VIBR .0, 0.00500 = C(73) TO O(93)
VIBR .0, 0.00200 = C(1) TO C(2)
VIBR .0, 0.00500 = O(1) TO O(2)
VIBR .0, 0.00500 = C(2) TO O(2)
VIBR .0, 0.00500 = C(2) TO O(1)
VIBR .0, 0.00200 = C(2) TO C(3)
VIBR .0, 0.00200 = C(2) TO C(7)
VIBR .0, 0.00500 = C(3) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(1)
VIBR .0, 0.00500 = C(7) TO C(3)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00500 = C(4) TO C(2)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(8)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(3)
VIBR .0, 0.00500 = C(8) TO C(5)
VIBR .0, 0.00200 = C(5) TO C(6)
VIBR .0, 0.00500 = C(6) TO C(4)
VIBR .0, 0.00200 = C(6) TO C(7)
VIBR .0, 0.00200 = C(6) TO C(9)
VIBR .0, 0.00500 = C(7) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(5)
VIBR .0, 0.00500 = C(9) TO C(7)
VIBR .0, 0.00500 = C(2) TO C(6)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = C(15) TO C(25)
VIBR .0, 0.00500 = C(25) TO O(15)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(51) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(12) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(53) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00200 = C(71) TO C(81)
VIBR .0, 0.00500 = N(91) TO C(61)
VIBR .0, 0.00500 = C(81) TO C(61)
VIBR .0, 0.00500 = C(81) TO N(91)
VIBR .0, 0.00200 = C(72) TO C(82)
VIBR .0, 0.00500 = N(92) TO C(62)
VIBR .0, 0.00500 = C(82) TO C(62)
VIBR .0, 0.00500 = C(82) TO N(92)
VIBR .0, 0.00200 = C(73) TO C(83)
VIBR .0, 0.00500 = N(93) TO C(63)
VIBR .0, 0.00500 = C(83) TO C(63)
VIBR .0, 0.00500 = C(83) TO N(93)
VIBR .0, 0.00200 = C(82) TO C(92)
VIBR .0, 0.00500 = C(92) TO C(72)
VIBR .0, 0.00200 = C(83) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(73)
VIBR .0, 0.00200 = C(120) TO C(121)
VIBR .0, 0.00500 = C(121) TO O(124)
VIBR .0, 0.00200 = C(140) TO C(240)
VIBR .0, 0.00500 = C(240) TO O(14)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.08000 = O(1) TO C(1)
U(IJ) .0, 0.08000 = O(2) TO C(1)
U(IJ) .0, 0.08000 = O(11) TO C(11)
U(IJ) .0, 0.08000 = O(12) TO C(12)
U(IJ) .0, 0.08000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = O(14) TO C(14)
U(IJ) .0, 0.08000 = O(15) TO C(15)
U(IJ) .0, 0.08000 = O(91) TO N(91)
U(IJ) .0, 0.08000 = O(92) TO N(92)
U(IJ) .0, 0.08000 = O(93) TO N(93)
U(IJ) .0, 0.08000 = O(124) TO C(120)
U(IJ) .0, 0.04000 = N(91) TO C(71)
U(IJ) .0, 0.04000 = N(92) TO C(72)
U(IJ) .0, 0.04000 = N(93) TO C(73)
U(IJ) .0, 0.04000 = C(1) TO C(2)
U(IJ) .0, 0.04000 = C(2) TO C(3)
U(IJ) .0, 0.04000 = C(2) TO C(7)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.08000 = C(4) TO C(8)
U(IJ) .0, 0.04000 = C(5) TO C(6)
U(IJ) .0, 0.04000 = C(6) TO C(7)
U(IJ) .0, 0.08000 = C(6) TO C(9)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.08000 = C(14) TO C(24)
U(IJ) .0, 0.08000 = C(15) TO C(25)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(71) TO C(81)
U(IJ) .0, 0.04000 = C(72) TO C(82)
U(IJ) .0, 0.04000 = C(73) TO C(83)
U(IJ) .0, 0.08000 = C(82) TO C(92)
U(IJ) .0, 0.08000 = C(83) TO C(93)
U(IJ) .0, 0.08000 = C(120) TO C(121)
U(IJ) .0, 0.08000 = C(140) TO C(240)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DEFINE AVU = 0.333*(O(123,U[11])+ O(123,U[22])
CONT + O(123,U[33]))
RESTRAIN 0, 0.01 = O(123,U[11]) - AVU
RESTRAIN 0, 0.01 = O(123,U[22]) - AVU
RESTRAIN 0, 0.01 = O(123,U[33]) - AVU
DIST 1.50, 0.01 = C(81) TO C(910), C(81) TO C(911)
RESTRAIN 0, 0.05 = C(910,U[ISO]) - 0.05
RESTRAIN 0, 0.05 = C(911,U[ISO]) - 0.05
ANGLE 109, 1 = C(910) TO C(81) TO C(71)
ANGLE 109, 1 = C(911) TO C(81) TO C(71)
RESTRAIN 0.0253,0.01 = O(11,U[11])
RESTRAIN 0.0540,0.01 = O(11,U[22])
RESTRAIN 0.0840,0.01 = O(11,U[33])
RESTRAIN 0.0191,0.01 = O(11,U[23])
RESTRAIN 0.0215,0.01 = O(11,U[13])
RESTRAIN 0.0233,0.01 = O(11,U[12])
RESTRAIN 0.0219,0.01 = C(11,U[11])
RESTRAIN 0.0374,0.01 = C(11,U[22])
RESTRAIN 0.0758,0.01 = C(11,U[33])
RESTRAIN 0.0069,0.01 = C(11,U[23])
RESTRAIN 0.0128,0.01 = C(11,U[13])
RESTRAIN 0.0087,0.01 = C(11,U[12])
RESTRAIN 0.0368,0.01 = C(21,U[11])
RESTRAIN 0.0412,0.01 = C(21,U[22])
RESTRAIN 0.0760,0.01 = C(21,U[33])
RESTRAIN 0.0059,0.01 = C(21,U[23])
RESTRAIN 0.0168,0.01 = C(21,U[13])
RESTRAIN 0.0179,0.01 = C(21,U[12])
RESTRAIN 0.0595,0.01 = C(41,U[11])
RESTRAIN 0.0110,0.01 = C(41,U[22])
RESTRAIN 0.0781,0.01 = C(41,U[33])
RESTRAIN -0.0063,0.01 = C(41,U[23])
RESTRAIN 0.0251,0.01 = C(41,U[13])
RESTRAIN -0.0001,0.01 = C(41,U[12])
RESTRAIN 0.0589,0.01 = C(51,U[11])
RESTRAIN 0.0093,0.01 = C(51,U[22])
RESTRAIN 0.0794,0.01 = C(51,U[33])
RESTRAIN -0.0021,0.01 = C(51,U[23])
RESTRAIN 0.0269,0.01 = C(51,U[13])
RESTRAIN -0.0026,0.01 = C(51,U[12])
RESTRAIN 0.0298,0.01 = C(61,U[11])
RESTRAIN 0.0205,0.01 = C(61,U[22])
RESTRAIN 0.0737,0.01 = C(61,U[33])
RESTRAIN 0.0008,0.01 = C(61,U[23])
RESTRAIN 0.0144,0.01 = C(61,U[13])
RESTRAIN -0.0033,0.01 = C(61,U[12])
RESTRAIN 0.0347,0.01 = C(71,U[11])
RESTRAIN 0.0180,0.01 = C(71,U[22])
RESTRAIN 0.0724,0.01 = C(71,U[33])
RESTRAIN 0.0036,0.01 = C(71,U[23])
RESTRAIN 0.0180,0.01 = C(71,U[13])
RESTRAIN -0.0052,0.01 = C(71,U[12])
RESTRAIN 0.0198,0.01 = N(91,U[11])
RESTRAIN 0.0282,0.01 = N(91,U[22])
RESTRAIN 0.0692,0.01 = N(91,U[33])
RESTRAIN 0.0091,0.01 = N(91,U[23])
RESTRAIN 0.0096,0.01 = N(91,U[13])
RESTRAIN -0.0049,0.01 = N(91,U[12])
RESTRAIN 0.0299,0.01 = O(91,U[11])
RESTRAIN 0.0252,0.01 = O(91,U[22])
RESTRAIN 0.0637,0.01 = O(91,U[33])
RESTRAIN 0.0095,0.01 = O(91,U[23])
RESTRAIN 0.0141,0.01 = O(91,U[13])
RESTRAIN -0.0050,0.01 = O(91,U[12])
RESTRAIN 0.0774,0.01 = C(81,U[11])
RESTRAIN 0.0102,0.01 = C(81,U[22])
RESTRAIN 0.0896,0.01 = C(81,U[33])
RESTRAIN 0.0097,0.01 = C(81,U[23])
RESTRAIN 0.0482,0.01 = C(81,U[13])
RESTRAIN 0.0034,0.01 = C(81,U[12])
RESTRAIN 0.0210,0.01 = O(12,U[11])
RESTRAIN 0.0232,0.01 = O(12,U[22])
RESTRAIN 0.0578,0.01 = O(12,U[33])
RESTRAIN -0.0046,0.01 = O(12,U[23])
RESTRAIN 0.0164,0.01 = O(12,U[13])
RESTRAIN -0.0045,0.01 = O(12,U[12])
RESTRAIN 0.0219,0.01 = C(12,U[11])
RESTRAIN 0.0266,0.01 = C(12,U[22])
RESTRAIN 0.0402,0.01 = C(12,U[33])
RESTRAIN -0.0037,0.01 = C(12,U[23])
RESTRAIN 0.0181,0.01 = C(12,U[13])
RESTRAIN -0.0023,0.01 = C(12,U[12])
RESTRAIN 0.0194,0.01 = C(22,U[11])
RESTRAIN 0.0304,0.01 = C(22,U[22])
RESTRAIN 0.0517,0.01 = C(22,U[33])
RESTRAIN 0.0030,0.01 = C(22,U[23])
RESTRAIN 0.0163,0.01 = C(22,U[13])
RESTRAIN -0.0024,0.01 = C(22,U[12])
RESTRAIN 0.0202,0.01 = C(32,U[11])
RESTRAIN 0.0314,0.01 = C(32,U[22])
RESTRAIN 0.0630,0.01 = C(32,U[33])
RESTRAIN 0.0031,0.01 = C(32,U[23])
RESTRAIN 0.0162,0.01 = C(32,U[13])
RESTRAIN -0.0002,0.01 = C(32,U[12])
RESTRAIN 0.0239,0.01 = C(42,U[11])
RESTRAIN 0.0297,0.01 = C(42,U[22])
RESTRAIN 0.0692,0.01 = C(42,U[33])
RESTRAIN -0.0041,0.01 = C(42,U[23])
RESTRAIN 0.0137,0.01 = C(42,U[13])
RESTRAIN 0.0010,0.01 = C(42,U[12])
RESTRAIN 0.0262,0.01 = C(52,U[11])
RESTRAIN 0.0279,0.01 = C(52,U[22])
RESTRAIN 0.0544,0.01 = C(52,U[33])
RESTRAIN -0.0083,0.01 = C(52,U[23])
RESTRAIN 0.0120,0.01 = C(52,U[13])
RESTRAIN 0.0004,0.01 = C(52,U[12])
RESTRAIN 0.0251,0.01 = C(62,U[11])
RESTRAIN 0.0263,0.01 = C(62,U[22])
RESTRAIN 0.0365,0.01 = C(62,U[33])
RESTRAIN -0.0076,0.01 = C(62,U[23])
RESTRAIN 0.0165,0.01 = C(62,U[13])
RESTRAIN -0.0007,0.01 = C(62,U[12])
RESTRAIN 0.0276,0.01 = C(72,U[11])
RESTRAIN 0.0233,0.01 = C(72,U[22])
RESTRAIN 0.0409,0.01 = C(72,U[33])
RESTRAIN -0.0093,0.01 = C(72,U[23])
RESTRAIN 0.0141,0.01 = C(72,U[13])
RESTRAIN -0.0009,0.01 = C(72,U[12])
RESTRAIN 0.0294,0.01 = N(92,U[11])
RESTRAIN 0.0206,0.01 = N(92,U[22])
RESTRAIN 0.0523,0.01 = N(92,U[33])
RESTRAIN -0.0096,0.01 = N(92,U[23])
RESTRAIN 0.0218,0.01 = N(92,U[13])
RESTRAIN -0.0041,0.01 = N(92,U[12])
RESTRAIN 0.0317,0.01 = O(92,U[11])
RESTRAIN 0.0188,0.01 = O(92,U[22])
RESTRAIN 0.0746,0.01 = O(92,U[33])
RESTRAIN -0.0076,0.01 = O(92,U[23])
RESTRAIN 0.0202,0.01 = O(92,U[13])
RESTRAIN -0.0041,0.01 = O(92,U[12])
RESTRAIN 0.0280,0.01 = C(82,U[11])
RESTRAIN 0.0253,0.01 = C(82,U[22])
RESTRAIN 0.0626,0.01 = C(82,U[33])
RESTRAIN -0.0139,0.01 = C(82,U[23])
RESTRAIN 0.0030,0.01 = C(82,U[13])
RESTRAIN 0.0025,0.01 = C(82,U[12])
RESTRAIN 0.0447,0.01 = C(92,U[11])
RESTRAIN 0.0265,0.01 = C(92,U[22])
RESTRAIN 0.0772,0.01 = C(92,U[33])
RESTRAIN 0.0030,0.01 = C(92,U[23])
RESTRAIN -0.0090,0.01 = C(92,U[13])
RESTRAIN -0.0100,0.01 = C(92,U[12])
RESTRAIN 0.0362,0.01 = O(13,U[11])
RESTRAIN 0.0797,0.01 = O(13,U[22])
RESTRAIN 0.1395,0.01 = O(13,U[33])
RESTRAIN -0.0383,0.01 = O(13,U[23])
RESTRAIN 0.0522,0.01 = O(13,U[13])
RESTRAIN -0.0248,0.01 = O(13,U[12])
RESTRAIN 0.0227,0.01 = C(13,U[11])
RESTRAIN 0.0633,0.01 = C(13,U[22])
RESTRAIN 0.0576,0.01 = C(13,U[33])
RESTRAIN -0.0010,0.01 = C(13,U[23])
RESTRAIN 0.0117,0.01 = C(13,U[13])
RESTRAIN -0.0039,0.01 = C(13,U[12])
RESTRAIN 0.0366,0.01 = C(23,U[11])
RESTRAIN 0.0777,0.01 = C(23,U[22])
RESTRAIN 0.0547,0.01 = C(23,U[33])
RESTRAIN 0.0025,0.01 = C(23,U[23])
RESTRAIN 0.0180,0.01 = C(23,U[13])
RESTRAIN -0.0026,0.01 = C(23,U[12])
RESTRAIN 0.0661,0.01 = C(33,U[11])
RESTRAIN 0.0928,0.01 = C(33,U[22])
RESTRAIN 0.0403,0.01 = C(33,U[33])
RESTRAIN -0.0051,0.01 = C(33,U[23])
RESTRAIN 0.0228,0.01 = C(33,U[13])
RESTRAIN -0.0086,0.01 = C(33,U[12])
RESTRAIN 0.0990,0.01 = C(43,U[11])
RESTRAIN 0.0953,0.01 = C(43,U[22])
RESTRAIN 0.0663,0.01 = C(43,U[33])
RESTRAIN -0.0291,0.01 = C(43,U[23])
RESTRAIN 0.0444,0.01 = C(43,U[13])
RESTRAIN -0.0322,0.01 = C(43,U[12])
RESTRAIN 0.0789,0.01 = C(53,U[11])
RESTRAIN 0.0703,0.01 = C(53,U[22])
RESTRAIN 0.0618,0.01 = C(53,U[33])
RESTRAIN -0.0135,0.01 = C(53,U[23])
RESTRAIN 0.0346,0.01 = C(53,U[13])
RESTRAIN -0.0256,0.01 = C(53,U[12])
RESTRAIN 0.0313,0.01 = C(63,U[11])
RESTRAIN 0.0549,0.01 = C(63,U[22])
RESTRAIN 0.0365,0.01 = C(63,U[33])
RESTRAIN 0.0066,0.01 = C(63,U[23])
RESTRAIN 0.0052,0.01 = C(63,U[13])
RESTRAIN -0.0038,0.01 = C(63,U[12])
RESTRAIN 0.0279,0.01 = C(73,U[11])
RESTRAIN 0.0552,0.01 = C(73,U[22])
RESTRAIN 0.0471,0.01 = C(73,U[33])
RESTRAIN 0.0078,0.01 = C(73,U[23])
RESTRAIN 0.0091,0.01 = C(73,U[13])
RESTRAIN -0.0014,0.01 = C(73,U[12])
RESTRAIN 0.0192,0.01 = N(93,U[11])
RESTRAIN 0.0592,0.01 = N(93,U[22])
RESTRAIN 0.0865,0.01 = N(93,U[33])
RESTRAIN -0.0035,0.01 = N(93,U[23])
RESTRAIN 0.0212,0.01 = N(93,U[13])
RESTRAIN -0.0048,0.01 = N(93,U[12])
RESTRAIN 0.0285,0.01 = O(93,U[11])
RESTRAIN 0.0796,0.01 = O(93,U[22])
RESTRAIN 0.1070,0.01 = O(93,U[33])
RESTRAIN -0.0154,0.01 = O(93,U[23])
RESTRAIN 0.0354,0.01 = O(93,U[13])
RESTRAIN -0.0052,0.01 = O(93,U[12])
RESTRAIN 0.0826,0.01 = C(83,U[11])
RESTRAIN 0.0607,0.01 = C(83,U[22])
RESTRAIN 0.0841,0.01 = C(83,U[33])
RESTRAIN 0.0169,0.01 = C(83,U[23])
RESTRAIN 0.0522,0.01 = C(83,U[13])
RESTRAIN -0.0010,0.01 = C(83,U[12])
RESTRAIN 0.1683,0.01 = C(93,U[11])
RESTRAIN 0.0937,0.01 = C(93,U[22])
RESTRAIN 0.1312,0.01 = C(93,U[33])
RESTRAIN 0.0665,0.01 = C(93,U[23])
RESTRAIN 0.1141,0.01 = C(93,U[13])
RESTRAIN 0.0601,0.01 = C(93,U[12])
RESTRAIN 0.0885,0.01 = O(1,U[11])
RESTRAIN 0.0269,0.01 = O(1,U[22])
RESTRAIN 0.1082,0.01 = O(1,U[33])
RESTRAIN -0.0030,0.01 = O(1,U[23])
RESTRAIN 0.0480,0.01 = O(1,U[13])
RESTRAIN 0.0082,0.01 = O(1,U[12])
RESTRAIN 0.0395,0.01 = O(2,U[11])
RESTRAIN 0.0455,0.01 = O(2,U[22])
RESTRAIN 0.0705,0.01 = O(2,U[33])
RESTRAIN 0.0117,0.01 = O(2,U[23])
RESTRAIN 0.0077,0.01 = O(2,U[13])
RESTRAIN -0.0033,0.01 = O(2,U[12])
RESTRAIN 0.0508,0.01 = C(1,U[11])
RESTRAIN 0.0288,0.01 = C(1,U[22])
RESTRAIN 0.0739,0.01 = C(1,U[33])
RESTRAIN -0.0016,0.01 = C(1,U[23])
RESTRAIN 0.0256,0.01 = C(1,U[13])
RESTRAIN 0.0027,0.01 = C(1,U[12])
RESTRAIN 0.0511,0.01 = C(2,U[11])
RESTRAIN 0.0297,0.01 = C(2,U[22])
RESTRAIN 0.0511,0.01 = C(2,U[33])
RESTRAIN -0.0128,0.01 = C(2,U[23])
RESTRAIN 0.0268,0.01 = C(2,U[13])
RESTRAIN -0.0111,0.01 = C(2,U[12])
RESTRAIN 0.0415,0.01 = C(3,U[11])
RESTRAIN 0.0327,0.01 = C(3,U[22])
RESTRAIN 0.0436,0.01 = C(3,U[33])
RESTRAIN -0.0083,0.01 = C(3,U[23])
RESTRAIN 0.0198,0.01 = C(3,U[13])
RESTRAIN -0.0140,0.01 = C(3,U[12])
RESTRAIN 0.0502,0.01 = C(4,U[11])
RESTRAIN 0.0461,0.01 = C(4,U[22])
RESTRAIN 0.0417,0.01 = C(4,U[33])
RESTRAIN -0.0027,0.01 = C(4,U[23])
RESTRAIN 0.0209,0.01 = C(4,U[13])
RESTRAIN -0.0246,0.01 = C(4,U[12])
RESTRAIN 0.0660,0.01 = C(5,U[11])
RESTRAIN 0.0750,0.01 = C(5,U[22])
RESTRAIN 0.0381,0.01 = C(5,U[33])
RESTRAIN 0.0023,0.01 = C(5,U[23])
RESTRAIN 0.0188,0.01 = C(5,U[13])
RESTRAIN -0.0449,0.01 = C(5,U[12])
RESTRAIN 0.0892,0.01 = C(6,U[11])
RESTRAIN 0.0797,0.01 = C(6,U[22])
RESTRAIN 0.0360,0.01 = C(6,U[33])
RESTRAIN -0.0108,0.01 = C(6,U[23])
RESTRAIN 0.0246,0.01 = C(6,U[13])
RESTRAIN -0.0591,0.01 = C(6,U[12])
RESTRAIN 0.0830,0.01 = C(7,U[11])
RESTRAIN 0.0468,0.01 = C(7,U[22])
RESTRAIN 0.0462,0.01 = C(7,U[33])
RESTRAIN -0.0204,0.01 = C(7,U[23])
RESTRAIN 0.0334,0.01 = C(7,U[13])
RESTRAIN -0.0358,0.01 = C(7,U[12])
RESTRAIN 0.0665,0.01 = C(8,U[11])
RESTRAIN 0.0492,0.01 = C(8,U[22])
RESTRAIN 0.0533,0.01 = C(8,U[33])
RESTRAIN 0.0052,0.01 = C(8,U[23])
RESTRAIN 0.0233,0.01 = C(8,U[13])
RESTRAIN -0.0293,0.01 = C(8,U[12])
RESTRAIN 0.1424,0.01 = C(9,U[11])
RESTRAIN 0.1411,0.01 = C(9,U[22])
RESTRAIN 0.0334,0.01 = C(9,U[33])
RESTRAIN -0.0062,0.01 = C(9,U[23])
RESTRAIN 0.0198,0.01 = C(9,U[13])
RESTRAIN -0.1140,0.01 = C(9,U[12])
END

;
#end of refcif
_cell_length_a                   12.4723(13)
_cell_length_b                   22.703(5)
_cell_length_c                   14.5813(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.186(6)
_cell_angle_gamma                90
_cell_volume                     3922.6(10)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0010 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0020 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2280 0.3590 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C84 H112 Mn6 N6 O24
# Dc = 1.62 Fooo = 1992.00 Mu = 10.22 M = 959.70
# Found Formula = C84 H108 Mn6 N6 O24
# Dc = 1.62 FOOO = 1992.00 Mu = 10.22 M = 957.69

_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_weight         1915.38

_cell_measurement_reflns_used    3165
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    300

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.16

_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    1.022

# Sheldrick geometric approximatio 0.86 0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         1500000
_diffrn_reflns_number            20027
_reflns_number_total             2288
_diffrn_reflns_av_R_equivalents  0.146
# Number of reflections with Friedels Law is 2288
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 4790

_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         14.835
_diffrn_measured_fraction_theta_max 0.477

_diffrn_reflns_theta_full        11.126
_diffrn_measured_fraction_theta_full 0.504

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              15

#_oxford_diffrn_Wilson_B_factor 2.71
#_oxford_diffrn_Wilson_scale 4.37

_atom_sites_solution_primary     'From ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.79

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     840
_refine_ls_number_parameters     538
#_oxford_refine_ls_R_factor_ref 0.1191
_refine_ls_wR_factor_ref         0.1219
_refine_ls_goodness_of_fit_ref   1.0034
_refine_ls_shift/su_max          0.008399

# The values computed from all data
#_oxford_reflns_number_all 2268
_refine_ls_R_factor_all          0.1191
_refine_ls_wR_factor_all         0.1219

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1422
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_gt          0.1138

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1993).
SMART: Area-Detector Software Package; Madison, WI.

Siemens Industrial Automation, Inc (1995).
SAINT: Area-Detector Integration Software.; Madison, WI.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.01850(10) -0.0004(2) 0.11403(12) 0.0546 1.0000 Uani . . . . . . .
Mn2 Mn 0.13253(9) 0.11841(15) 0.05779(10) 0.0460 1.0000 Uani . . . . . . .
Mn3 Mn -0.07424(9) 0.12896(15) 0.14497(10) 0.0482 1.0000 Uani . . . . . . .
O123 O 0.0312(5) 0.0854(8) 0.1115(5) 0.0603 1.0000 Uani . . . . . . .
O11 O -0.0189(5) -0.0838(4) 0.0997(4) 0.0567 1.0000 Uani D U . . . . .
C11 C -0.0313(5) -0.1141(3) 0.1778(4) 0.0440 1.0000 Uani D U . . . . .
C21 C -0.0009(6) -0.1732(4) 0.1860(5) 0.0509 1.0000 Uani D U . . . . .
C31 C -0.0098(6) -0.2062(4) 0.2603(5) 0.0516 1.0000 Uani D U . . . . .
C41 C -0.0489(7) -0.1818(4) 0.3290(5) 0.0490 1.0000 Uani D U . . . . .
C51 C -0.0850(7) -0.1248(4) 0.3206(5) 0.0483 1.0000 Uani D U . . . . .
C61 C -0.0797(6) -0.0902(3) 0.2429(4) 0.0420 1.0000 Uani D U . . . . .
C71 C -0.1278(5) -0.0307(4) 0.2329(5) 0.0399 1.0000 Uani D U . . . . .
N91 N -0.0990(5) 0.0074(3) 0.1780(5) 0.0402 1.0000 Uani D U . . . . .
O91 O -0.1547(4) 0.0614(4) 0.1638(4) 0.0368 1.0000 Uani D U . . . . .
C81 C -0.2071(7) -0.0136(4) 0.2867(6) 0.0548 1.0000 Uani D U . . . . .
C910 C -0.3273(9) -0.026(3) 0.228(2) 0.22(2) 0.5000 Uiso D . . . . . .
C911 C -0.288(2) -0.0631(11) 0.280(3) 0.186(16) 0.5000 Uiso D . . . . . .
O12 O 0.2409(3) 0.1497(3) 0.0098(3) 0.0333 1.0000 Uani D U . . . . .
C12 C 0.3508(3) 0.1318(3) 0.0497(5) 0.0250 1.0000 Uani D U . . . . .
C22 C 0.4341(4) 0.1751(3) 0.0652(5) 0.0350 1.0000 Uani D U . . . . .
C32 C 0.5445(4) 0.1616(4) 0.1058(6) 0.0386 1.0000 Uani D U . . . . .
C42 C 0.5772(3) 0.1041(4) 0.1264(6) 0.0409 1.0000 Uani D U . . . . .
C52 C 0.4987(4) 0.0605(3) 0.1103(5) 0.0346 1.0000 Uani D U . . . . .
C62 C 0.3828(3) 0.0736(3) 0.0710(5) 0.0294 1.0000 Uani D U . . . . .
C72 C 0.3014(3) 0.0255(3) 0.0594(5) 0.0309 1.0000 Uani D U . . . . .
N92 N 0.1971(4) 0.0378(3) 0.0520(4) 0.0318 1.0000 Uani D U . . . . .
O92 O 0.1223(3) -0.0089(4) 0.0370(4) 0.0372 1.0000 Uani D U . . . . .
C82 C 0.3374(4) -0.0372(4) 0.0550(5) 0.0383 1.0000 Uani D U . . . . .
C92 C 0.3577(7) -0.0679(5) 0.1512(7) 0.0636 1.0000 Uani D U . . . . .
O13 O -0.1814(4) 0.1740(5) 0.1725(5) 0.0813 1.0000 Uani D U . . . . .
C13 C -0.1572(5) 0.2266(4) 0.2202(5) 0.0473 1.0000 Uani D U . . . . .
C23 C -0.2201(5) 0.2414(5) 0.2811(6) 0.0548 1.0000 Uani D U . . . . .
C33 C -0.2001(6) 0.2916(5) 0.3325(5) 0.0612 1.0000 Uani D U . . . . .
C43 C -0.1162(7) 0.3295(5) 0.3262(6) 0.0820 1.0000 Uani D U . . . . .
C53 C -0.0563(6) 0.3178(4) 0.2641(6) 0.0674 1.0000 Uani D U . . . . .
C63 C -0.0745(5) 0.2659(4) 0.2106(4) 0.0437 1.0000 Uani D U . . . . .
C73 C -0.0079(6) 0.2552(3) 0.1460(5) 0.0464 1.0000 Uani D U . . . . .
N93 N 0.0060(5) 0.2012(4) 0.1209(5) 0.0510 1.0000 Uani D U . . . . .
O93 O 0.0652(4) 0.1936(4) 0.0556(4) 0.0678 1.0000 Uani D U . . . . .
C83 C 0.0477(5) 0.3053(4) 0.1121(6) 0.0686 1.0000 Uani D U . . . . .
C93 C -0.0371(10) 0.3514(6) 0.0618(9) 0.1200 1.0000 Uani D U . . . . .
O1 O 0.2167(6) 0.0608(4) 0.3320(4) 0.0717 1.0000 Uani D U . . . . .
O2 O 0.1446(4) -0.0215(4) 0.2427(3) 0.0553 1.0000 Uani D U . . . . .
C1 C 0.2025(6) 0.0046(3) 0.3210(3) 0.0441 1.0000 Uani D U . . . . .
C2 C 0.2536(4) -0.0334(3) 0.4082(3) 0.0424 1.0000 Uani D U . . . . .
C3 C 0.2220(5) -0.0930(3) 0.4073(3) 0.0391 1.0000 Uani D U . . . . .
C4 C 0.2659(4) -0.1274(3) 0.4900(3) 0.0440 1.0000 Uani D U . . . . .
C5 C 0.3488(5) -0.1043(4) 0.5695(3) 0.0606 1.0000 Uani D U . . . . .
C6 C 0.3847(5) -0.0461(4) 0.5694(3) 0.0683 1.0000 Uani D U . . . . .
C7 C 0.3373(5) -0.0104(3) 0.4887(4) 0.0559 1.0000 Uani D U . . . . .
C8 C 0.2293(6) -0.1894(4) 0.4899(4) 0.0551 1.0000 Uani D U . . . . .
C9 C 0.4764(7) -0.0225(5) 0.6523(4) 0.1065 1.0000 Uani D U . . . . .
O14 O 0.0382(4) 0.1312(6) 0.3015(5) 0.0747 1.0000 Uani D U . . . . .
C14 C 0.0276(18) 0.1295(12) 0.4005(8) 0.098(4) 0.5000 Uiso D U . . 1 . .
C24 C -0.0485(16) 0.0787(13) 0.4066(13) 0.099(4) 0.5000 Uiso D U . . 1 . .
C140 C 0.0326(17) 0.1684(12) 0.3826(13) 0.106(5) 0.5000 Uiso D U . . 2 . .
C240 C 0.1411(15) 0.161(2) 0.4651(11) 0.106(5) 0.5000 Uiso D U . . 2 . .
O15 O 0.2458(4) 0.1252(5) 0.2028(4) 0.0546 1.0000 Uani D U . . . . .
C15 C 0.2965(8) 0.1789(5) 0.2543(7) 0.0851 1.0000 Uani D U . . . . .
C25 C 0.4141(9) 0.1645(9) 0.3205(7) 0.1375 1.0000 Uani D U . . . . .
O124 O -0.1666(5) 0.1390(6) -0.0191(5) 0.0888 1.0000 Uani D U . . . . .
C120 C -0.2040(8) 0.1944(6) -0.0722(8) 0.0821 1.0000 Uani D U . . . . .
C121 C -0.3006(7) 0.2196(8) -0.0430(7) 0.1175 1.0000 Uani D U . . . . .
H14 H 0.0948 0.1086 0.3111 0.1157 1.0000 Uiso . . . . . . .
H15 H 0.2359 0.1035 0.2465 0.0854 1.0000 Uiso . . . . . . .
H124 H -0.1172 0.1242 -0.0406 0.1371 1.0000 Uiso . . . . . . .
H31 H 0.1711 -0.1098 0.3506 0.0474 1.0000 Uiso . . . . . . .
H51 H 0.3813 -0.1284 0.6243 0.0726 1.0000 Uiso . . . . . . .
H71 H 0.3615 0.0293 0.4883 0.0695 1.0000 Uiso . . . . . . .
H81 H 0.2665 -0.2068 0.5510 0.0680 1.0000 Uiso . . . . . . .
H82 H 0.1500 -0.1908 0.4780 0.0680 1.0000 Uiso . . . . . . .
H83 H 0.2481 -0.2107 0.4409 0.0680 1.0000 Uiso . . . . . . .
H91 H 0.4902 0.0174 0.6405 0.1265 1.0000 Uiso . . . . . . .
H92 H 0.4549 -0.0252 0.7092 0.1265 1.0000 Uiso . . . . . . .
H93 H 0.5432 -0.0450 0.6605 0.1265 1.0000 Uiso . . . . . . .
H141 H -0.0044 0.1652 0.4131 0.1191 0.5000 Uiso . . . . 1 . .
H142 H 0.0999 0.1241 0.4462 0.1191 0.5000 Uiso . . . . 1 . .
H143 H 0.0239 0.2080 0.3634 0.1287 0.5000 Uiso . . . . 2 . .
H144 H -0.0296 0.1562 0.4030 0.1287 0.5000 Uiso . . . . 2 . .
H151 H 0.2516 0.1929 0.2917 0.1120 1.0000 Uiso . . . . . . .
H152 H 0.3012 0.2083 0.2094 0.1120 1.0000 Uiso . . . . . . .
H1201 H -0.1435 0.2215 -0.0574 0.1036 1.0000 Uiso . . . . . . .
H1202 H -0.2289 0.1865 -0.1396 0.1036 1.0000 Uiso . . . . . . .
H211 H 0.0266 -0.1907 0.1384 0.0618 1.0000 Uiso . . . . . . .
H221 H 0.4129 0.2146 0.0472 0.0435 1.0000 Uiso . . . . . . .
H231 H -0.2778 0.2154 0.2863 0.0671 1.0000 Uiso . . . . . . .
H241 H -0.0553 0.0771 0.4699 0.1207 0.5000 Uiso . . . . 1 . .
H242 H -0.1207 0.0838 0.3608 0.1207 0.5000 Uiso . . . . 1 . .
H243 H -0.0164 0.0426 0.3940 0.1207 0.5000 Uiso . . . . 1 . .
H251 H 0.4475 0.1990 0.3543 0.1500 1.0000 Uiso . . . . . . .
H252 H 0.4093 0.1351 0.3654 0.1500 1.0000 Uiso . . . . . . .
H253 H 0.4589 0.1505 0.2831 0.1500 1.0000 Uiso . . . . . . .
H311 H 0.0112 -0.2465 0.2647 0.0638 1.0000 Uiso . . . . . . .
H321 H 0.5996 0.1919 0.1201 0.0467 1.0000 Uiso . . . . . . .
H331 H -0.2440 0.3010 0.3733 0.0755 1.0000 Uiso . . . . . . .
H411 H -0.0511 -0.2045 0.3831 0.0595 1.0000 Uiso . . . . . . .
H421 H 0.6552 0.0945 0.1520 0.0490 1.0000 Uiso . . . . . . .
H431 H -0.1000 0.3641 0.3650 0.1044 1.0000 Uiso . . . . . . .
H511 H -0.1138 -0.1083 0.3680 0.0605 1.0000 Uiso . . . . . . .
H521 H 0.5220 0.0208 0.1256 0.0428 1.0000 Uiso . . . . . . .
H531 H -0.0016 0.3452 0.2576 0.0843 1.0000 Uiso . . . . . . .
H811 H -0.1891 -0.0352 0.3452 0.0723 0.5000 Uiso . . . . . . .
H812 H -0.1995 0.0274 0.3006 0.0723 0.5000 Uiso . . . . . . .
H813 H -0.1661 -0.0063 0.3523 0.0723 0.5000 Uiso . . . . . . .
H814 H -0.2473 0.0210 0.2588 0.0723 0.5000 Uiso . . . . . . .
H821 H 0.4052 -0.0378 0.0383 0.0440 1.0000 Uiso . . . . . . .
H822 H 0.2800 -0.0576 0.0071 0.0440 1.0000 Uiso . . . . . . .
H831 H 0.1020 0.3227 0.1663 0.0899 1.0000 Uiso . . . . . . .
H832 H 0.0844 0.2908 0.0686 0.0899 1.0000 Uiso . . . . . . .
H911 H -0.3761 -0.0151 0.2638 0.2686 0.5000 Uiso . . . . . . .
H912 H -0.3356 -0.0672 0.2142 0.2686 0.5000 Uiso . . . . . . .
H913 H -0.3460 -0.0046 0.1695 0.2686 0.5000 Uiso . . . . . . .
H914 H -0.3397 -0.0528 0.3141 0.2232 0.5000 Uiso . . . . . . .
H915 H -0.2482 -0.0976 0.3079 0.2232 0.5000 Uiso . . . . . . .
H916 H -0.3294 -0.0704 0.2143 0.2232 0.5000 Uiso . . . . . . .
H921 H 0.3803 -0.1073 0.1466 0.0663 1.0000 Uiso . . . . . . .
H922 H 0.4153 -0.0477 0.1994 0.0663 1.0000 Uiso . . . . . . .
H923 H 0.2900 -0.0675 0.1682 0.0663 1.0000 Uiso . . . . . . .
H931 H 0.0004 0.3826 0.0412 0.1596 1.0000 Uiso . . . . . . .
H932 H -0.0738 0.3662 0.1052 0.1596 1.0000 Uiso . . . . . . .
H933 H -0.0914 0.3343 0.0075 0.1596 1.0000 Uiso . . . . . . .
H1211 H -0.3251 0.2555 -0.0771 0.1459 1.0000 Uiso . . . . . . .
H1212 H -0.2758 0.2275 0.0245 0.1459 1.0000 Uiso . . . . . . .
H1213 H -0.3613 0.1925 -0.0578 0.1459 1.0000 Uiso . . . . . . .
H2401 H 0.1381 0.1842 0.5181 0.1283 0.5000 Uiso . . . . 2 . .
H2402 H 0.2029 0.1722 0.4449 0.1283 0.5000 Uiso . . . . 2 . .
H2403 H 0.1494 0.1203 0.4845 0.1283 0.5000 Uiso . . . . 2 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0218(8) 0.080(9) 0.0657(10) -0.004(2) 0.0193(7) -0.0011(16)
Mn2 0.0231(7) 0.053(6) 0.0675(10) -0.0031(16) 0.0217(7) -0.0027(12)
Mn3 0.0292(7) 0.035(7) 0.0881(11) -0.0034(17) 0.0298(7) -0.0006(12)
O123 0.044(3) 0.061(8) 0.089(4) -0.007(11) 0.039(3) -0.014(8)
O11 0.026(3) 0.059(7) 0.085(4) 0.024(5) 0.018(3) 0.014(5)
C11 0.021(4) 0.035(5) 0.074(4) 0.008(4) 0.012(3) 0.008(5)
C21 0.037(4) 0.039(5) 0.079(5) 0.005(5) 0.021(4) 0.018(5)
C31 0.048(5) 0.024(8) 0.087(6) 0.003(6) 0.029(5) 0.018(8)
C41 0.059(5) 0.011(5) 0.079(5) -0.006(5) 0.025(4) 0.004(6)
C51 0.061(5) 0.007(5) 0.084(4) -0.004(4) 0.032(4) -0.001(6)
C61 0.032(4) 0.022(5) 0.067(4) -0.001(4) 0.008(3) 0.001(5)
C71 0.032(4) 0.019(5) 0.069(5) 0.002(4) 0.016(3) -0.003(4)
N91 0.025(3) 0.025(5) 0.069(4) 0.005(5) 0.012(3) -0.006(4)
O91 0.026(3) 0.025(5) 0.063(3) 0.005(5) 0.020(3) -0.006(4)
C81 0.076(5) 0.013(7) 0.092(5) 0.007(6) 0.050(4) 0.002(5)
O12 0.0193(18) 0.026(7) 0.054(3) -0.003(4) 0.010(2) -0.003(3)
C12 0.021(2) 0.025(4) 0.034(4) -0.004(6) 0.016(3) 0.002(2)
C22 0.024(2) 0.029(5) 0.056(4) 0.005(6) 0.018(3) -0.001(3)
C32 0.022(2) 0.030(5) 0.065(5) 0.002(6) 0.015(3) -0.005(4)
C42 0.022(3) 0.031(5) 0.069(5) -0.005(6) 0.014(3) 0.001(3)
C52 0.025(2) 0.026(5) 0.057(4) 0.001(6) 0.018(3) 0.003(3)
C62 0.025(2) 0.024(4) 0.045(4) -0.006(6) 0.018(3) 0.001(2)
C72 0.025(2) 0.025(4) 0.042(4) -0.012(5) 0.010(3) -0.002(3)
N92 0.028(2) 0.022(6) 0.053(4) -0.009(5) 0.023(3) -0.007(3)
O92 0.022(2) 0.017(7) 0.073(3) -0.002(5) 0.016(3) -0.001(3)
C82 0.023(3) 0.026(4) 0.061(4) -0.021(5) 0.006(4) -0.006(4)
C92 0.058(4) 0.031(7) 0.076(5) 0.002(5) -0.016(4) -0.007(6)
O13 0.038(3) 0.077(6) 0.143(5) -0.037(5) 0.049(3) -0.021(4)
C13 0.021(4) 0.063(6) 0.057(5) -0.002(5) 0.011(3) -0.002(4)
C23 0.038(4) 0.078(6) 0.052(5) 0.003(5) 0.019(3) -0.005(5)
C33 0.060(4) 0.092(6) 0.036(4) -0.003(5) 0.022(4) -0.008(5)
C43 0.106(5) 0.094(6) 0.061(5) -0.027(5) 0.047(4) -0.037(5)
C53 0.073(5) 0.072(6) 0.067(5) -0.015(5) 0.035(4) -0.026(5)
C63 0.033(3) 0.059(6) 0.036(4) 0.005(4) 0.006(3) -0.005(4)
C73 0.025(4) 0.055(4) 0.060(5) 0.009(4) 0.015(3) 0.002(5)
N93 0.019(3) 0.056(5) 0.083(4) 0.002(5) 0.024(3) -0.007(5)
O93 0.033(3) 0.083(8) 0.098(4) -0.020(5) 0.035(3) -0.007(5)
C83 0.079(5) 0.056(6) 0.090(5) 0.011(6) 0.053(4) -0.001(4)
C93 0.175(6) 0.096(7) 0.129(6) 0.067(6) 0.104(5) 0.060(6)
O1 0.092(4) 0.028(4) 0.103(4) -0.002(4) 0.043(4) 0.009(6)
O2 0.043(3) 0.044(7) 0.071(3) 0.014(4) 0.005(3) -0.004(4)
C1 0.047(4) 0.031(5) 0.068(3) -0.002(3) 0.038(3) -0.001(6)
C2 0.048(4) 0.030(5) 0.056(3) -0.012(4) 0.024(3) -0.009(5)
C3 0.046(4) 0.030(5) 0.043(3) -0.012(4) 0.017(3) -0.010(5)
C4 0.052(4) 0.044(5) 0.043(3) -0.005(4) 0.024(3) -0.022(5)
C5 0.068(4) 0.073(5) 0.041(4) 0.004(4) 0.017(3) -0.042(5)
C6 0.090(5) 0.086(5) 0.034(3) -0.007(4) 0.027(3) -0.067(5)
C7 0.076(4) 0.042(6) 0.055(4) -0.019(4) 0.029(3) -0.031(5)
C8 0.063(4) 0.052(5) 0.055(4) 0.006(5) 0.024(4) -0.032(5)
C9 0.146(6) 0.140(7) 0.030(4) -0.009(6) 0.022(3) -0.113(6)
O14 0.059(4) 0.07(2) 0.103(4) -0.004(7) 0.033(3) 0.029(6)
O15 0.056(4) 0.06(2) 0.055(4) -0.024(7) 0.026(3) -0.024(6)
C15 0.087(6) 0.12(3) 0.062(7) -0.062(11) 0.049(5) -0.084(11)
C25 0.157(9) 0.12(6) 0.091(8) -0.012(14) -0.024(7) -0.087(13)
O124 0.047(4) 0.13(3) 0.092(5) 0.006(9) 0.024(4) 0.007(7)
C120 0.057(6) 0.10(3) 0.094(9) -0.013(12) 0.033(7) -0.008(10)
C121 0.067(6) 0.19(3) 0.111(8) 0.055(14) 0.046(6) 0.051(11)

_refine_ls_extinction_method     None
#_oxford_refine_ls_scale 0.5279(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_555 2.359(5) yes
Mn1 . Mn2 . 3.271(5) yes
Mn1 . Mn3 . 3.239(6) yes
Mn1 . O123 . 1.955(16) yes
Mn1 . O11 . 1.945(10) yes
Mn1 . N91 . 1.976(4) yes
Mn1 . O92 . 1.970(4) yes
Mn1 . O2 . 2.093(5) yes
Mn2 . O11 2_555 2.423(7) yes
Mn2 . Mn3 . 3.2203(16) yes
Mn2 . O123 . 1.842(9) yes
Mn2 . O12 . 1.847(5) yes
Mn2 . N92 . 2.011(7) yes
Mn2 . O93 . 1.899(10) yes
Mn2 . O15 . 2.151(6) yes
Mn3 . O123 . 1.829(11) yes
Mn3 . O91 . 1.899(8) yes
Mn3 . O13 . 1.824(7) yes
Mn3 . N93 . 2.009(8) yes
Mn3 . O14 . 2.275(6) yes
Mn3 . O124 . 2.320(7) yes
O11 . C11 . 1.380(6) yes
C11 . C21 . 1.391(6) yes
C11 . C61 . 1.384(5) yes
C21 . C31 . 1.351(6) yes
C21 . H211 . 0.950 no
C31 . C41 . 1.360(6) yes
C31 . H311 . 0.949 no
C41 . C51 . 1.363(7) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.397(6) yes
C51 . H511 . 0.949 no
C61 . C71 . 1.468(7) yes
C71 . N91 . 1.304(6) yes
C71 . C81 . 1.492(6) yes
N91 . O91 . 1.392(7) yes
C81 . C910 . 1.502(6) yes
C81 . C911 . 1.497(8) yes
C81 . H811 . 0.949 no
C81 . H812 . 0.950 no
C81 . H813 . 0.949 no
C81 . H814 . 0.951 no
C910 . C911 . 1.13(7) yes
C910 . H911 . 0.946 no
C910 . H912 . 0.954 no
C910 . H913 . 0.951 no
C910 . H916 . 1.023 no
C911 . H912 . 0.965 no
C911 . H914 . 0.949 no
C911 . H915 . 0.949 no
C911 . H916 . 0.952 no
O12 . C12 . 1.373(5) yes
C12 . C22 . 1.396(5) yes
C12 . C62 . 1.388(6) yes
C22 . C32 . 1.353(5) yes
C22 . H221 . 0.950 no
C32 . C42 . 1.372(6) yes
C32 . H321 . 0.949 no
C42 . C52 . 1.360(5) yes
C42 . H421 . 0.952 no
C52 . C62 . 1.411(5) yes
C52 . H521 . 0.950 no
C62 . C72 . 1.463(6) yes
C72 . N92 . 1.301(5) yes
C72 . C82 . 1.502(7) yes
N92 . O92 . 1.384(6) yes
C82 . C92 . 1.516(7) yes
C82 . H821 . 0.949 no
C82 . H822 . 0.950 no
C92 . H921 . 0.947 no
C92 . H922 . 0.951 no
C92 . H923 . 0.952 no
O13 . C13 . 1.367(8) yes
C13 . C23 . 1.397(5) yes
C13 . C63 . 1.403(5) yes
C23 . C33 . 1.344(6) yes
C23 . H231 . 0.951 no
C33 . C43 . 1.381(6) yes
C33 . H331 . 0.950 no
C43 . C53 . 1.367(5) yes
C43 . H431 . 0.951 no
C53 . C63 . 1.393(6) yes
C53 . H531 . 0.949 no
C63 . C73 . 1.457(5) yes
C73 . N93 . 1.307(7) yes
C73 . C83 . 1.494(7) yes
N93 . O93 . 1.385(5) yes
C83 . C93 . 1.506(8) yes
C83 . H831 . 0.952 no
C83 . H832 . 0.949 no
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . H933 . 0.950 no
O1 . C1 . 1.291(6) yes
O2 . C1 . 1.289(4) yes
C1 . C2 . 1.505(5) yes
C2 . C3 . 1.408(5) yes
C2 . C7 . 1.405(4) yes
C3 . C4 . 1.396(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.393(4) yes
C4 . C8 . 1.481(6) yes
C5 . C6 . 1.395(5) yes
C5 . H51 . 0.949 no
C6 . C7 . 1.399(4) yes
C6 . C9 . 1.481(5) yes
C7 . H71 . 0.951 no
C8 . H81 . 0.951 no
C8 . H82 . 0.949 no
C8 . H83 . 0.950 no
C9 . H91 . 0.948 no
C9 . H92 . 0.950 no
C9 . H93 . 0.952 no
O14 . C14 . 1.490(8) yes
O14 . H14 . 0.848 no
C14 . C24 . 1.513(8) yes
C14 . H141 . 0.948 no
C14 . H142 . 0.947 no
C24 . H241 . 0.953 no
C24 . H242 . 0.947 no
C24 . H243 . 0.954 no
C140 . C240 . 1.512(8) yes
C140 . H143 . 0.939 no
C140 . H144 . 0.955 no
C240 . H2401 . 0.942 no
C240 . H2402 . 0.941 no
C240 . H2403 . 0.969 no
O15 . C15 . 1.467(8) yes
O15 . H15 . 0.844 no
C15 . C25 . 1.518(7) yes
C15 . H151 . 0.951 no
C15 . H152 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
O124 . C120 . 1.473(8) yes
O124 . H124 . 0.844 no
C120 . C121 . 1.509(7) yes
C120 . H1201 . 0.946 no
C120 . H1202 . 0.951 no
C121 . H1211 . 0.955 no
C121 . H1212 . 0.951 no
C121 . H1213 . 0.946 no
H811 . H813 . 0.712 no
H812 . H814 . 0.722 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_555 Mn1 . Mn2 . 87.0(2) yes
O92 2_555 Mn1 . Mn3 . 81.7(2) yes
Mn2 . Mn1 . Mn3 . 59.29(11) yes
O92 2_555 Mn1 . O123 . 86.3(4) yes
Mn2 . Mn1 . O123 . 29.53(18) yes
Mn3 . Mn1 . O123 . 29.99(19) yes
O92 2_555 Mn1 . O11 . 84.4(3) yes
Mn2 . Mn1 . O11 . 152.14(19) yes
Mn3 . Mn1 . O11 . 144.41(16) yes
O123 . Mn1 . O11 . 170.2(3) yes
O92 2_555 Mn1 . N91 . 89.2(2) yes
Mn2 . Mn1 . N91 . 119.3(3) yes
Mn3 . Mn1 . N91 . 60.2(2) yes
O123 . Mn1 . N91 . 89.7(3) yes
O11 . Mn1 . N91 . 87.1(3) yes
O92 2_555 Mn1 . O92 . 84.66(18) yes
Mn2 . Mn1 . O92 . 61.5(3) yes
Mn3 . Mn1 . O92 . 119.6(3) yes
O123 . Mn1 . O92 . 90.9(3) yes
O11 . Mn1 . O92 . 91.3(4) yes
O92 2_555 Mn1 . O2 . 171.7(4) yes
Mn2 . Mn1 . O2 . 98.6(2) yes
Mn3 . Mn1 . O2 . 106.5(3) yes
O123 . Mn1 . O2 . 101.7(4) yes
O11 . Mn1 . O2 . 87.8(3) yes
N91 . Mn1 . O92 . 173.8(3) yes
N91 . Mn1 . O2 . 93.3(3) yes
O92 . Mn1 . O2 . 92.6(2) yes
O11 2_555 Mn2 . Mn1 . 78.4(2) yes
O11 2_555 Mn2 . Mn3 . 95.43(12) yes
Mn1 . Mn2 . Mn3 . 59.86(9) yes
O11 2_555 Mn2 . O123 . 89.7(3) yes
Mn1 . Mn2 . O123 . 31.5(5) yes
Mn3 . Mn2 . O123 . 28.6(5) yes
O11 2_555 Mn2 . O12 . 92.7(2) yes
Mn1 . Mn2 . O12 . 147.1(3) yes
Mn3 . Mn2 . O12 . 153.1(3) yes
O123 . Mn2 . O12 . 176.7(3) yes
O11 2_555 Mn2 . N92 . 77.8(3) yes
Mn1 . Mn2 . N92 . 58.10(19) yes
Mn3 . Mn2 . N92 . 117.7(2) yes
O123 . Mn2 . N92 . 89.1(6) yes
O12 . Mn2 . N92 . 89.1(2) yes
O11 2_555 Mn2 . O93 . 98.7(3) yes
Mn1 . Mn2 . O93 . 121.39(18) yes
Mn3 . Mn2 . O93 . 62.28(18) yes
O123 . Mn2 . O93 . 90.8(5) yes
O12 . Mn2 . O93 . 91.1(3) yes
O11 2_555 Mn2 . O15 . 164.9(4) yes
Mn1 . Mn2 . O15 . 90.9(3) yes
Mn3 . Mn2 . O15 . 88.14(13) yes
O123 . Mn2 . O15 . 86.5(3) yes
O12 . Mn2 . O15 . 90.7(2) yes
N92 . Mn2 . O93 . 176.5(3) yes
N92 . Mn2 . O15 . 87.5(4) yes
O93 . Mn2 . O15 . 95.9(4) yes
Mn2 . Mn3 . Mn1 . 60.84(8) yes
Mn2 . Mn3 . O123 . 28.8(5) yes
Mn1 . Mn3 . O123 . 32.3(5) yes
Mn2 . Mn3 . O91 . 121.4(2) yes
Mn1 . Mn3 . O91 . 61.0(2) yes
O123 . Mn3 . O91 . 93.3(5) yes
Mn2 . Mn3 . O13 . 149.4(3) yes
Mn1 . Mn3 . O13 . 149.0(3) yes
O123 . Mn3 . O13 . 177.2(4) yes
O91 . Mn3 . O13 . 88.0(3) yes
Mn2 . Mn3 . N93 . 59.2(2) yes
Mn1 . Mn3 . N93 . 119.80(19) yes
O123 . Mn3 . N93 . 87.5(5) yes
O91 . Mn3 . N93 . 177.9(3) yes
O13 . Mn3 . N93 . 91.1(4) yes
Mn2 . Mn3 . O14 . 94.52(13) yes
Mn1 . Mn3 . O14 . 91.4(3) yes
O123 . Mn3 . O14 . 90.6(3) yes
O91 . Mn3 . O14 . 93.5(4) yes
O13 . Mn3 . O14 . 91.8(3) yes
Mn2 . Mn3 . O124 . 78.56(13) yes
Mn1 . Mn3 . O124 . 91.7(3) yes
O123 . Mn3 . O124 . 86.9(3) yes
O91 . Mn3 . O124 . 96.5(4) yes
O13 . Mn3 . O124 . 90.5(3) yes
N93 . Mn3 . O14 . 88.4(4) yes
N93 . Mn3 . O124 . 81.6(4) yes
O14 . Mn3 . O124 . 169.8(4) yes
Mn1 . O123 . Mn2 . 118.9(6) yes
Mn1 . O123 . Mn3 . 117.7(5) yes
Mn2 . O123 . Mn3 . 122.6(10) yes
Mn2 2_555 O11 . Mn1 . 117.9(3) yes
Mn2 2_555 O11 . C11 . 115.9(5) yes
Mn1 . O11 . C11 . 118.8(3) yes
O11 . C11 . C21 . 117.04(7) yes
O11 . C11 . C61 . 123.79(7) yes
C21 . C11 . C61 . 118.98(7) yes
C11 . C21 . C31 . 121.03(8) yes
C11 . C21 . H211 . 119.4 no
C31 . C21 . H211 . 119.6 no
C21 . C31 . C41 . 120.23(8) yes
C21 . C31 . H311 . 119.9 no
C41 . C31 . H311 . 119.9 no
C31 . C41 . C51 . 120.34(8) yes
C31 . C41 . H411 . 120.0 no
C51 . C41 . H411 . 119.7 no
C41 . C51 . C61 . 120.52(8) yes
C41 . C51 . H511 . 119.9 no
C61 . C51 . H511 . 119.6 no
C51 . C61 . C11 . 118.55(7) yes
C51 . C61 . C71 . 118.43(7) yes
C11 . C61 . C71 . 123.01(7) yes
C61 . C71 . N91 . 119.29(7) yes
C61 . C71 . C81 . 120.37(7) yes
N91 . C71 . C81 . 120.33(7) yes
Mn1 . N91 . C71 . 128.2(3) yes
Mn1 . N91 . O91 . 114.7(3) yes
C71 . N91 . O91 . 117.10(8) yes
N91 . O91 . Mn3 . 118.1(3) yes
C71 . C81 . C910 . 111.15(9) yes
C71 . C81 . C911 . 108.6(7) yes
C910 . C81 . C911 . 44(3) yes
C71 . C81 . H811 . 109.1 no
C910 . C81 . H811 . 109.0 no
C911 . C81 . H811 . 68.5 no
C71 . C81 . H812 . 109.1 no
C910 . C81 . H812 . 108.9 no
C911 . C81 . H812 . 140.3 no
H811 . C81 . H812 . 109.6 no
C71 . C81 . H813 . 109.8 no
C910 . C81 . H813 . 137.2 no
C911 . C81 . H813 . 109.6 no
H811 . C81 . H813 . 44.1 no
H812 . C81 . H813 . 68.1 no
C71 . C81 . H814 . 109.7 no
C910 . C81 . H814 . 67.4 no
C911 . C81 . H814 . 109.6 no
H811 . C81 . H814 . 139.3 no
H812 . C81 . H814 . 44.7 no
H813 . C81 . H814 . 109.5 no
C81 . C910 . C911 . 67.6(15) yes
C81 . C910 . H911 . 109.8 no
C911 . C910 . H911 . 92.6 no
C81 . C910 . H912 . 109.3 no
C911 . C910 . H912 . 54.3 no
H911 . C910 . H912 . 109.5 no
C81 . C910 . H913 . 109.5 no
C911 . C910 . H913 . 156.5 no
H911 . C910 . H913 . 109.7 no
H912 . C910 . H913 . 109.1 no
C81 . C910 . H916 . 105.0 no
C911 . C910 . H916 . 52.1 no
H911 . C910 . H916 . 112.9 no
H912 . C910 . H916 . 4.5 no
H913 . C910 . H916 . 109.9 no
C81 . C911 . C910 . 68.0(16) yes
C81 . C911 . H912 . 109.0 no
C910 . C911 . H912 . 53.4 no
C81 . C911 . H914 . 109.6 no
C910 . C911 . H914 . 87.0 no
H912 . C911 . H914 . 104.1 no
C81 . C911 . H915 . 109.5 no
C910 . C911 . H915 . 162.5 no
H912 . C911 . H915 . 114.9 no
H914 . C911 . H915 . 109.6 no
C81 . C911 . H916 . 109.4 no
C910 . C911 . H916 . 58.0 no
H912 . C911 . H916 . 6.2 no
H914 . C911 . H916 . 109.3 no
H915 . C911 . H916 . 109.4 no
Mn2 . O12 . C12 . 118.5(3) yes
O12 . C12 . C22 . 117.06(7) yes
O12 . C12 . C62 . 123.79(7) yes
C22 . C12 . C62 . 119.09(7) yes
C12 . C22 . C32 . 121.06(8) yes
C12 . C22 . H221 . 119.5 no
C32 . C22 . H221 . 119.5 no
C22 . C32 . C42 . 120.26(8) yes
C22 . C32 . H321 . 120.0 no
C42 . C32 . H321 . 119.7 no
C32 . C42 . C52 . 120.36(8) yes
C32 . C42 . H421 . 120.1 no
C52 . C42 . H421 . 119.6 no
C42 . C52 . C62 . 120.52(8) yes
C42 . C52 . H521 . 119.9 no
C62 . C52 . H521 . 119.6 no
C52 . C62 . C12 . 118.57(7) yes
C52 . C62 . C72 . 118.42(7) yes
C12 . C62 . C72 . 122.92(7) yes
C62 . C72 . N92 . 119.25(7) yes
C62 . C72 . C82 . 120.40(7) yes
N92 . C72 . C82 . 120.35(7) yes
Mn2 . N92 . C72 . 126.5(2) yes
Mn2 . N92 . O92 . 116.4(3) yes
C72 . N92 . O92 . 117.10(8) yes
Mn1 2_555 O92 . N92 . 110.4(5) yes
Mn1 2_555 O92 . Mn1 . 95.34(18) yes
N92 . O92 . Mn1 . 111.5(4) yes
C72 . C82 . C92 . 111.19(9) yes
C72 . C82 . H821 . 109.0 no
C92 . C82 . H821 . 109.1 no
C72 . C82 . H822 . 109.0 no
C92 . C82 . H822 . 109.1 no
H821 . C82 . H822 . 109.5 no
C82 . C92 . H921 . 109.6 no
C82 . C92 . H922 . 109.4 no
H921 . C92 . H922 . 109.7 no
C82 . C92 . H923 . 109.3 no
H921 . C92 . H923 . 109.6 no
H922 . C92 . H923 . 109.3 no
Mn3 . O13 . C13 . 122.7(4) yes
O13 . C13 . C23 . 117.06(7) yes
O13 . C13 . C63 . 123.83(7) yes
C23 . C13 . C63 . 119.10(7) yes
C13 . C23 . C33 . 121.05(8) yes
C13 . C23 . H231 . 119.3 no
C33 . C23 . H231 . 119.6 no
C23 . C33 . C43 . 120.25(8) yes
C23 . C33 . H331 . 119.8 no
C43 . C33 . H331 . 119.9 no
C33 . C43 . C53 . 120.36(8) yes
C33 . C43 . H431 . 119.9 no
C53 . C43 . H431 . 119.7 no
C43 . C53 . C63 . 120.52(8) yes
C43 . C53 . H531 . 119.8 no
C63 . C53 . H531 . 119.7 no
C13 . C63 . C53 . 118.59(7) yes
C13 . C63 . C73 . 122.98(7) yes
C53 . C63 . C73 . 118.42(7) yes
C63 . C73 . N93 . 119.26(7) yes
C63 . C73 . C83 . 120.36(7) yes
N93 . C73 . C83 . 120.33(7) yes
Mn3 . N93 . C73 . 126.9(3) yes
Mn3 . N93 . O93 . 114.8(3) yes
C73 . N93 . O93 . 117.11(9) yes
N93 . O93 . Mn2 . 115.4(3) yes
C73 . C83 . C93 . 111.19(9) yes
C73 . C83 . H831 . 108.9 no
C93 . C83 . H831 . 109.0 no
C73 . C83 . H832 . 109.2 no
C93 . C83 . H832 . 109.2 no
H831 . C83 . H832 . 109.4 no
C83 . C93 . H931 . 109.4 no
C83 . C93 . H932 . 109.5 no
H931 . C93 . H932 . 109.5 no
C83 . C93 . H933 . 109.4 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
Mn1 . O2 . C1 . 138.2(4) yes
O1 . C1 . O2 . 125.59(5) yes
O1 . C1 . C2 . 117.17(5) yes
O2 . C1 . C2 . 117.18(5) yes
C1 . C2 . C3 . 120.03(5) yes
C1 . C2 . C7 . 120.01(5) yes
C3 . C2 . C7 . 119.87(5) yes
C2 . C3 . C4 . 119.70(5) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 119.83(5) yes
C3 . C4 . C8 . 119.54(5) yes
C5 . C4 . C8 . 120.51(5) yes
C4 . C5 . C6 . 120.72(5) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 119.87(5) yes
C5 . C6 . C9 . 120.52(5) yes
C7 . C6 . C9 . 119.56(5) yes
C2 . C7 . C6 . 119.71(5) yes
C2 . C7 . H71 . 120.1 no
C6 . C7 . H71 . 120.2 no
C4 . C8 . H81 . 109.4 no
C4 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.4 no
C4 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.6 no
C6 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.6 no
C6 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.3 no
Mn3 . O14 . C14 . 139.3(8) yes
Mn3 . O14 . H14 . 111.9 no
C14 . O14 . H14 . 98.3 no
O14 . C14 . C24 . 108.92(9) yes
O14 . C14 . H141 . 109.6 no
C24 . C14 . H141 . 109.3 no
O14 . C14 . H142 . 109.5 no
C24 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.9 no
C14 . C24 . H241 . 109.4 no
C14 . C24 . H242 . 110.0 no
H241 . C24 . H242 . 109.5 no
C14 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 109.4 no
O14 . C140 . C240 . 108.91(9) yes
O14 . C140 . H143 . 109.9 no
C240 . C140 . H143 . 109.3 no
O14 . C140 . H144 . 109.3 no
C240 . C140 . H144 . 109.5 no
H143 . C140 . H144 . 109.9 no
C140 . C240 . H2401 . 109.9 no
C140 . C240 . H2402 . 109.9 no
H2401 . C240 . H2402 . 111.0 no
C140 . C240 . H2403 . 108.8 no
H2401 . C240 . H2403 . 108.5 no
H2402 . C240 . H2403 . 108.6 no
Mn2 . O15 . C15 . 127.5(7) yes
Mn2 . O15 . H15 . 119.7 no
C15 . O15 . H15 . 103.9 no
O15 . C15 . C25 . 108.91(9) yes
O15 . C15 . H151 . 109.6 no
C25 . C15 . H151 . 109.4 no
O15 . C15 . H152 . 110.0 no
C25 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.4 no
C15 . C25 . H251 . 109.5 no
C15 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C15 . C25 . H253 . 109.4 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
Mn3 . O124 . C120 . 126.9(9) yes
Mn3 . O124 . H124 . 99.1 no
C120 . O124 . H124 . 107.0 no
O124 . C120 . C121 . 108.94(9) yes
O124 . C120 . H1201 . 109.7 no
C121 . C120 . H1201 . 109.8 no
O124 . C120 . H1202 . 109.3 no
C121 . C120 . H1202 . 109.3 no
H1201 . C120 . H1202 . 109.7 no
C120 . C121 . H1211 . 109.3 no
C120 . C121 . H1212 . 109.5 no
H1211 . C121 . H1212 . 109.0 no
C120 . C121 . H1213 . 110.0 no
H1211 . C121 . H1213 . 109.4 no
H1212 . C121 . H1213 . 109.7 no
C81 . H811 . H813 . 67.9 no
C81 . H812 . H814 . 67.7 no
H811 . H813 . C81 . 68.0 no
H812 . H814 . C81 . 67.6 no
C911 . H912 . C910 . 72.3 no
C910 . H916 . C911 . 69.8 no

# Attachment 'mneb01.cif'

data_mneb01
_database_code_depnum_ccdc_archive 'CCDC 719569'

#0.15 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mneb01 in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by L. Jones'

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.43
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 12.98 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.47
911_ALERT_3_A # Missing FCF Refl Between THmin & STh/L= 0.600 4662
912_ALERT_3_B # Missing FCF Reflections Above STh/L= 0.600 648
913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 3
088_ALERT_3_B Poor Data / Parameter Ratio .................... 6.16

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.34 Ratio

The disordered Ethyl group shows high thermal motion, this is not unexpected
or unusal for this type of structure.

410_ALERT_2_B Short Intra H...H Contact H1212 .. H511 .. 1.85 Ang.
411_ALERT_2_C Short Inter H...H Contact H341 .. H341 .. 2.13 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

732_ALERT_1_B Angle Calc 117.9(4), Rep 117.86(9) ...... 4.44 su-Ra
O11 -C11 -C21 1.555 1.555 1.555
732_ALERT_1_B Angle Calc 120.3(4), Rep 120.28(9) ...... 4.44 su-Ra
C11 -C21 -C31 1.555 1.555 1.555
731_ALERT_1_C Bond Calc 1.378(9), Rep 1.378(4) ...... 2.25 su-Ra
C21 -C31 1.555 1.555

...+Numerous similar alerts at A, B and C levels.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

910_ALERT_3_B # Missing FCF Reflections Below Th(Min) ........ 13
919_ALERT_3_B # Reflections Likely Affected by the Beamstop .. 1

Very strong reflections overload the detector pixels with synchrotron
radiation.

420_ALERT_2_B D-H Without Acceptor O17 - H172 ... ?

no suitable acceptors found in the difference map

301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 13
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 21
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C12
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O12

no action taken here

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 789

list 16 from Crystals attached here:

#LIST 16
SAME 0.01 O(11) UNTIL C(111) AND O(12) UNTIL C(112) AND O(13) UNTIL C(113)
DIST 1.51, 0.01 = C(71) TO C(101) , C(71) TO C(121), C(101) TO C(111)
CONT C(121) TO C(131)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(1) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = N(81) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(11)
VIBR .0, 0.00500 = O(92) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(92) TO O(1)
VIBR .0, 0.00500 = O(92) TO O(11)
VIBR .0, 0.00500 = O(92) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(24) TO O(1)
VIBR .0, 0.00500 = O(24) TO O(11)
VIBR .0, 0.00500 = O(24) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92)
VIBR .0, 0.00500 = O(1) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = N(82) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(93) TO O(1)
VIBR .0, 0.00500 = O(93) TO O(12)
VIBR .0, 0.00500 = O(93) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(15) TO O(1)
VIBR .0, 0.00500 = O(15) TO O(12)
VIBR .0, 0.00500 = O(15) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(93)
VIBR .0, 0.00500 = O(91) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(1)
VIBR .0, 0.00500 = N(83) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(13)
VIBR .0, 0.00500 = O(16) TO O(1)
VIBR .0, 0.00500 = O(16) TO O(91)
VIBR .0, 0.00500 = O(16) TO O(13)
VIBR .0, 0.00500 = O(16) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(1)
VIBR .0, 0.00500 = O(17) TO O(91)
VIBR .0, 0.00500 = O(17) TO O(13)
VIBR .0, 0.00500 = O(17) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(16)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(11) TO C(51)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00200 = C(71) TO N(81)
VIBR .0, 0.00200 = C(71) TO C(101)
VIBR .0, 0.00500 = N(81) TO C(61)
VIBR .0, 0.00500 = C(101) TO C(61)
VIBR .0, 0.00500 = C(101) TO N(81)
VIBR .0, 0.00200 = N(81) TO O(91)
VIBR .0, 0.00500 = O(91) TO C(71)
VIBR .0, 0.00200 = C(101) TO C(111)
VIBR .0, 0.00500 = C(111) TO C(71)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(12) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00200 = C(72) TO N(82)
VIBR .0, 0.00200 = C(72) TO C(102)
VIBR .0, 0.00500 = N(82) TO C(62)
VIBR .0, 0.00500 = C(102) TO C(62)
VIBR .0, 0.00500 = C(102) TO N(82)
VIBR .0, 0.00200 = N(82) TO O(92)
VIBR .0, 0.00500 = O(92) TO C(72)
VIBR .0, 0.00200 = C(102) TO C(112)
VIBR .0, 0.00500 = C(112) TO C(72)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(53) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00200 = C(73) TO N(83)
VIBR .0, 0.00200 = C(73) TO C(103)
VIBR .0, 0.00500 = N(83) TO C(63)
VIBR .0, 0.00500 = C(103) TO C(63)
VIBR .0, 0.00500 = C(103) TO N(83)
VIBR .0, 0.00200 = N(83) TO O(93)
VIBR .0, 0.00500 = O(93) TO C(73)
VIBR .0, 0.00200 = C(103) TO C(113)
VIBR .0, 0.00500 = C(113) TO C(73)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(24) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = O(14) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = C(24) TO C(34)
VIBR .0, 0.00200 = C(24) TO C(114)
VIBR .0, 0.00500 = C(34) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(24)
VIBR .0, 0.00200 = C(44) TO C(54)
VIBR .0, 0.00500 = C(54) TO C(34)
VIBR .0, 0.00200 = C(54) TO C(64)
VIBR .0, 0.00200 = C(54) TO C(104)
VIBR .0, 0.00500 = C(64) TO C(44)
VIBR .0, 0.00500 = C(104) TO C(44)
VIBR .0, 0.00500 = C(104) TO C(64)
VIBR .0, 0.00200 = C(64) TO C(74)
VIBR .0, 0.00500 = C(74) TO C(54)
VIBR .0, 0.00200 = C(74) TO C(84)
VIBR .0, 0.00500 = C(84) TO C(64)
VIBR .0, 0.00200 = C(84) TO C(94)
VIBR .0, 0.00500 = C(94) TO C(74)
VIBR .0, 0.00200 = C(94) TO C(104)
VIBR .0, 0.00500 = C(104) TO C(84)
VIBR .0, 0.00200 = C(104) TO C(114)
VIBR .0, 0.00500 = C(54) TO C(94)
VIBR .0, 0.00500 = C(114) TO C(94)
VIBR .0, 0.00500 = C(114) TO C(54)
VIBR .0, 0.00500 = C(24) TO C(104)
VIBR .0, 0.00200 = O(15) TO C(25)
VIBR .0, 0.00200 = C(25) TO C(35)
VIBR .0, 0.00500 = C(35) TO O(15)
VIBR .0, 0.00200 = O(16) TO C(26)
VIBR .0, 0.00200 = C(26) TO C(36)
VIBR .0, 0.00500 = C(36) TO O(16)
VIBR .0, 0.00200 = C(121) TO C(131)
VIBR .0, 0.00500 = C(131) TO C(71)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(11) TO C(11)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(71) TO N(81)
U(IJ) .0, 0.04000 = C(71) TO C(101)
U(IJ) .0, 0.04000 = N(81) TO O(91)
U(IJ) .0, 0.08000 = C(101) TO C(111)
U(IJ) .0, 0.04000 = O(12) TO C(12)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(72) TO N(82)
U(IJ) .0, 0.04000 = C(72) TO C(102)
U(IJ) .0, 0.04000 = N(82) TO O(92)
U(IJ) .0, 0.08000 = C(102) TO C(112)
U(IJ) .0, 0.04000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(73) TO N(83)
U(IJ) .0, 0.04000 = C(73) TO C(103)
U(IJ) .0, 0.04000 = N(83) TO O(93)
U(IJ) .0, 0.08000 = C(103) TO C(113)
U(IJ) .0, 0.08000 = O(14) TO C(14)
U(IJ) .0, 0.04000 = O(24) TO C(14)
U(IJ) .0, 0.04000 = C(14) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(34)
U(IJ) .0, 0.04000 = C(24) TO C(114)
U(IJ) .0, 0.04000 = C(34) TO C(44)
U(IJ) .0, 0.04000 = C(44) TO C(54)
U(IJ) .0, 0.04000 = C(54) TO C(64)
U(IJ) .0, 0.04000 = C(54) TO C(104)
U(IJ) .0, 0.04000 = C(64) TO C(74)
U(IJ) .0, 0.04000 = C(74) TO C(84)
U(IJ) .0, 0.04000 = C(84) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(104)
U(IJ) .0, 0.04000 = C(104) TO C(114)
U(IJ) .0, 0.04000 = O(15) TO C(25)
U(IJ) .0, 0.08000 = C(25) TO C(35)
U(IJ) .0, 0.04000 = O(16) TO C(26)
U(IJ) .0, 0.08000 = C(26) TO C(36)
U(IJ) .0, 0.08000 = C(121) TO C(131)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
ANGLE 109, 1 = C(111) TO C(101) TO C(71)
ANGLE 109, 1 = C(131) TO C(121) TO C(71)
RESTRAIN 0.0298,0.01 = O(11,U[11])
RESTRAIN 0.0387,0.01 = O(11,U[22])
RESTRAIN 0.0408,0.01 = O(11,U[33])
RESTRAIN -0.0018,0.01 = O(11,U[23])
RESTRAIN 0.0110,0.01 = O(11,U[13])
RESTRAIN 0.0057,0.01 = O(11,U[12])
RESTRAIN 0.0380,0.01 = C(11,U[11])
RESTRAIN 0.0442,0.01 = C(11,U[22])
RESTRAIN 0.0423,0.01 = C(11,U[33])
RESTRAIN -0.0012,0.01 = C(11,U[23])
RESTRAIN 0.0144,0.01 = C(11,U[13])
RESTRAIN 0.0036,0.01 = C(11,U[12])
RESTRAIN 0.0432,0.01 = C(21,U[11])
RESTRAIN 0.0495,0.01 = C(21,U[22])
RESTRAIN 0.0423,0.01 = C(21,U[33])
RESTRAIN -0.0021,0.01 = C(21,U[23])
RESTRAIN 0.0155,0.01 = C(21,U[13])
RESTRAIN 0.0037,0.01 = C(21,U[12])
RESTRAIN 0.0594,0.01 = C(31,U[11])
RESTRAIN 0.0575,0.01 = C(31,U[22])
RESTRAIN 0.0449,0.01 = C(31,U[33])
RESTRAIN -0.0024,0.01 = C(31,U[23])
RESTRAIN 0.0219,0.01 = C(31,U[13])
RESTRAIN -0.0014,0.01 = C(31,U[12])
RESTRAIN 0.0673,0.01 = C(41,U[11])
RESTRAIN 0.0588,0.01 = C(41,U[22])
RESTRAIN 0.0470,0.01 = C(41,U[33])
RESTRAIN -0.0006,0.01 = C(41,U[23])
RESTRAIN 0.0253,0.01 = C(41,U[13])
RESTRAIN -0.0052,0.01 = C(41,U[12])
RESTRAIN 0.0578,0.01 = C(51,U[11])
RESTRAIN 0.0522,0.01 = C(51,U[22])
RESTRAIN 0.0463,0.01 = C(51,U[33])
RESTRAIN 0.0011,0.01 = C(51,U[23])
RESTRAIN 0.0220,0.01 = C(51,U[13])
RESTRAIN -0.0032,0.01 = C(51,U[12])
RESTRAIN 0.0442,0.01 = C(61,U[11])
RESTRAIN 0.0453,0.01 = C(61,U[22])
RESTRAIN 0.0443,0.01 = C(61,U[33])
RESTRAIN 0.0004,0.01 = C(61,U[23])
RESTRAIN 0.0174,0.01 = C(61,U[13])
RESTRAIN 0.0006,0.01 = C(61,U[12])
RESTRAIN 0.0399,0.01 = C(71,U[11])
RESTRAIN 0.0404,0.01 = C(71,U[22])
RESTRAIN 0.0448,0.01 = C(71,U[33])
RESTRAIN 0.0010,0.01 = C(71,U[23])
RESTRAIN 0.0166,0.01 = C(71,U[13])
RESTRAIN 0.0003,0.01 = C(71,U[12])
RESTRAIN 0.0351,0.01 = N(81,U[11])
RESTRAIN 0.0371,0.01 = N(81,U[22])
RESTRAIN 0.0438,0.01 = N(81,U[33])
RESTRAIN -0.0006,0.01 = N(81,U[23])
RESTRAIN 0.0151,0.01 = N(81,U[13])
RESTRAIN 0.0005,0.01 = N(81,U[12])
RESTRAIN 0.0362,0.01 = O(91,U[11])
RESTRAIN 0.0339,0.01 = O(91,U[22])
RESTRAIN 0.0447,0.01 = O(91,U[33])
RESTRAIN -0.0006,0.01 = O(91,U[23])
RESTRAIN 0.0158,0.01 = O(91,U[13])
RESTRAIN -0.0013,0.01 = O(91,U[12])
RESTRAIN 0.0427,0.01 = C(101,U[11])
RESTRAIN 0.0389,0.01 = C(101,U[22])
RESTRAIN 0.0471,0.01 = C(101,U[33])
RESTRAIN 0.0029,0.01 = C(101,U[23])
RESTRAIN 0.0162,0.01 = C(101,U[13])
RESTRAIN -0.0008,0.01 = C(101,U[12])
RESTRAIN 0.0437,0.01 = C(111,U[11])
RESTRAIN 0.0409,0.01 = C(111,U[22])
RESTRAIN 0.0488,0.01 = C(111,U[33])
RESTRAIN 0.0040,0.01 = C(111,U[23])
RESTRAIN 0.0188,0.01 = C(111,U[13])
RESTRAIN -0.0026,0.01 = C(111,U[12])
RESTRAIN 0.0379,0.01 = O(12,U[11])
RESTRAIN 0.0405,0.01 = O(12,U[22])
RESTRAIN 0.0395,0.01 = O(12,U[33])
RESTRAIN 0.0001,0.01 = O(12,U[23])
RESTRAIN 0.0155,0.01 = O(12,U[13])
RESTRAIN -0.0087,0.01 = O(12,U[12])
RESTRAIN 0.0386,0.01 = C(12,U[11])
RESTRAIN 0.0425,0.01 = C(12,U[22])
RESTRAIN 0.0440,0.01 = C(12,U[33])
RESTRAIN 0.0018,0.01 = C(12,U[23])
RESTRAIN 0.0159,0.01 = C(12,U[13])
RESTRAIN -0.0052,0.01 = C(12,U[12])
RESTRAIN 0.0507,0.01 = C(22,U[11])
RESTRAIN 0.0521,0.01 = C(22,U[22])
RESTRAIN 0.0490,0.01 = C(22,U[33])
RESTRAIN 0.0068,0.01 = C(22,U[23])
RESTRAIN 0.0160,0.01 = C(22,U[13])
RESTRAIN 0.0026,0.01 = C(22,U[12])
RESTRAIN 0.0620,0.01 = C(32,U[11])
RESTRAIN 0.0591,0.01 = C(32,U[22])
RESTRAIN 0.0600,0.01 = C(32,U[33])
RESTRAIN 0.0096,0.01 = C(32,U[23])
RESTRAIN 0.0187,0.01 = C(32,U[13])
RESTRAIN 0.0137,0.01 = C(32,U[12])
RESTRAIN 0.0643,0.01 = C(42,U[11])
RESTRAIN 0.0587,0.01 = C(42,U[22])
RESTRAIN 0.0651,0.01 = C(42,U[33])
RESTRAIN 0.0051,0.01 = C(42,U[23])
RESTRAIN 0.0229,0.01 = C(42,U[13])
RESTRAIN 0.0167,0.01 = C(42,U[12])
RESTRAIN 0.0542,0.01 = C(52,U[11])
RESTRAIN 0.0515,0.01 = C(52,U[22])
RESTRAIN 0.0573,0.01 = C(52,U[33])
RESTRAIN -0.0003,0.01 = C(52,U[23])
RESTRAIN 0.0226,0.01 = C(52,U[13])
RESTRAIN 0.0077,0.01 = C(52,U[12])
RESTRAIN 0.0395,0.01 = C(62,U[11])
RESTRAIN 0.0420,0.01 = C(62,U[22])
RESTRAIN 0.0467,0.01 = C(62,U[33])
RESTRAIN -0.0008,0.01 = C(62,U[23])
RESTRAIN 0.0181,0.01 = C(62,U[13])
RESTRAIN -0.0037,0.01 = C(62,U[12])
RESTRAIN 0.0380,0.01 = C(72,U[11])
RESTRAIN 0.0396,0.01 = C(72,U[22])
RESTRAIN 0.0427,0.01 = C(72,U[33])
RESTRAIN -0.0038,0.01 = C(72,U[23])
RESTRAIN 0.0174,0.01 = C(72,U[13])
RESTRAIN -0.0073,0.01 = C(72,U[12])
RESTRAIN 0.0336,0.01 = N(82,U[11])
RESTRAIN 0.0371,0.01 = N(82,U[22])
RESTRAIN 0.0390,0.01 = N(82,U[33])
RESTRAIN -0.0023,0.01 = N(82,U[23])
RESTRAIN 0.0160,0.01 = N(82,U[13])
RESTRAIN -0.0104,0.01 = N(82,U[12])
RESTRAIN 0.0392,0.01 = O(92,U[11])
RESTRAIN 0.0408,0.01 = O(92,U[22])
RESTRAIN 0.0386,0.01 = O(92,U[33])
RESTRAIN -0.0023,0.01 = O(92,U[23])
RESTRAIN 0.0147,0.01 = O(92,U[13])
RESTRAIN -0.0079,0.01 = O(92,U[12])
RESTRAIN 0.0532,0.01 = C(102,U[11])
RESTRAIN 0.0467,0.01 = C(102,U[22])
RESTRAIN 0.0461,0.01 = C(102,U[33])
RESTRAIN -0.0088,0.01 = C(102,U[23])
RESTRAIN 0.0186,0.01 = C(102,U[13])
RESTRAIN -0.0030,0.01 = C(102,U[12])
RESTRAIN 0.0654,0.01 = C(112,U[11])
RESTRAIN 0.0659,0.01 = C(112,U[22])
RESTRAIN 0.0483,0.01 = C(112,U[33])
RESTRAIN -0.0051,0.01 = C(112,U[23])
RESTRAIN 0.0289,0.01 = C(112,U[13])
RESTRAIN 0.0056,0.01 = C(112,U[12])
RESTRAIN 0.0414,0.01 = O(13,U[11])
RESTRAIN 0.0375,0.01 = O(13,U[22])
RESTRAIN 0.0469,0.01 = O(13,U[33])
RESTRAIN -0.0003,0.01 = O(13,U[23])
RESTRAIN 0.0239,0.01 = O(13,U[13])
RESTRAIN 0.0028,0.01 = O(13,U[12])
RESTRAIN 0.0442,0.01 = C(13,U[11])
RESTRAIN 0.0422,0.01 = C(13,U[22])
RESTRAIN 0.0460,0.01 = C(13,U[33])
RESTRAIN -0.0037,0.01 = C(13,U[23])
RESTRAIN 0.0232,0.01 = C(13,U[13])
RESTRAIN 0.0008,0.01 = C(13,U[12])
RESTRAIN 0.0515,0.01 = C(23,U[11])
RESTRAIN 0.0438,0.01 = C(23,U[22])
RESTRAIN 0.0529,0.01 = C(23,U[33])
RESTRAIN -0.0060,0.01 = C(23,U[23])
RESTRAIN 0.0231,0.01 = C(23,U[13])
RESTRAIN -0.0037,0.01 = C(23,U[12])
RESTRAIN 0.0572,0.01 = C(33,U[11])
RESTRAIN 0.0522,0.01 = C(33,U[22])
RESTRAIN 0.0572,0.01 = C(33,U[33])
RESTRAIN -0.0089,0.01 = C(33,U[23])
RESTRAIN 0.0197,0.01 = C(33,U[13])
RESTRAIN -0.0091,0.01 = C(33,U[12])
RESTRAIN 0.0554,0.01 = C(43,U[11])
RESTRAIN 0.0606,0.01 = C(43,U[22])
RESTRAIN 0.0592,0.01 = C(43,U[33])
RESTRAIN -0.0064,0.01 = C(43,U[23])
RESTRAIN 0.0139,0.01 = C(43,U[13])
RESTRAIN -0.0092,0.01 = C(43,U[12])
RESTRAIN 0.0496,0.01 = C(53,U[11])
RESTRAIN 0.0583,0.01 = C(53,U[22])
RESTRAIN 0.0552,0.01 = C(53,U[33])
RESTRAIN -0.0022,0.01 = C(53,U[23])
RESTRAIN 0.0138,0.01 = C(53,U[13])
RESTRAIN -0.0031,0.01 = C(53,U[12])
RESTRAIN 0.0444,0.01 = C(63,U[11])
RESTRAIN 0.0485,0.01 = C(63,U[22])
RESTRAIN 0.0468,0.01 = C(63,U[33])
RESTRAIN -0.0022,0.01 = C(63,U[23])
RESTRAIN 0.0197,0.01 = C(63,U[13])
RESTRAIN 0.0015,0.01 = C(63,U[12])
RESTRAIN 0.0432,0.01 = C(73,U[11])
RESTRAIN 0.0480,0.01 = C(73,U[22])
RESTRAIN 0.0476,0.01 = C(73,U[33])
RESTRAIN 0.0026,0.01 = C(73,U[23])
RESTRAIN 0.0193,0.01 = C(73,U[13])
RESTRAIN 0.0055,0.01 = C(73,U[12])
RESTRAIN 0.0382,0.01 = N(83,U[11])
RESTRAIN 0.0408,0.01 = N(83,U[22])
RESTRAIN 0.0462,0.01 = N(83,U[33])
RESTRAIN 0.0024,0.01 = N(83,U[23])
RESTRAIN 0.0232,0.01 = N(83,U[13])
RESTRAIN 0.0073,0.01 = N(83,U[12])
RESTRAIN 0.0410,0.01 = O(93,U[11])
RESTRAIN 0.0412,0.01 = O(93,U[22])
RESTRAIN 0.0511,0.01 = O(93,U[33])
RESTRAIN 0.0072,0.01 = O(93,U[23])
RESTRAIN 0.0234,0.01 = O(93,U[13])
RESTRAIN 0.0092,0.01 = O(93,U[12])
RESTRAIN 0.0559,0.01 = C(103,U[11])
RESTRAIN 0.0598,0.01 = C(103,U[22])
RESTRAIN 0.0530,0.01 = C(103,U[33])
RESTRAIN 0.0098,0.01 = C(103,U[23])
RESTRAIN 0.0126,0.01 = C(103,U[13])
RESTRAIN 0.0034,0.01 = C(103,U[12])
RESTRAIN 0.0843,0.01 = C(113,U[11])
RESTRAIN 0.0736,0.01 = C(113,U[22])
RESTRAIN 0.0446,0.01 = C(113,U[33])
RESTRAIN 0.0076,0.01 = C(113,U[23])
RESTRAIN 0.0211,0.01 = C(113,U[13])
RESTRAIN -0.0054,0.01 = C(113,U[12])
RESTRAIN 0.0437,0.01 = O(14,U[11])
RESTRAIN 0.0464,0.01 = O(14,U[22])
RESTRAIN 0.0462,0.01 = O(14,U[33])
RESTRAIN 0.0023,0.01 = O(14,U[23])
RESTRAIN 0.0188,0.01 = O(14,U[13])
RESTRAIN 0.0020,0.01 = O(14,U[12])
RESTRAIN 0.0420,0.01 = O(24,U[11])
RESTRAIN 0.0454,0.01 = O(24,U[22])
RESTRAIN 0.0519,0.01 = O(24,U[33])
RESTRAIN 0.0021,0.01 = O(24,U[23])
RESTRAIN 0.0192,0.01 = O(24,U[13])
RESTRAIN 0.0010,0.01 = O(24,U[12])
RESTRAIN 0.0419,0.01 = C(14,U[11])
RESTRAIN 0.0387,0.01 = C(14,U[22])
RESTRAIN 0.0470,0.01 = C(14,U[33])
RESTRAIN 0.0038,0.01 = C(14,U[23])
RESTRAIN 0.0184,0.01 = C(14,U[13])
RESTRAIN 0.0006,0.01 = C(14,U[12])
RESTRAIN 0.0412,0.01 = C(24,U[11])
RESTRAIN 0.0370,0.01 = C(24,U[22])
RESTRAIN 0.0454,0.01 = C(24,U[33])
RESTRAIN 0.0032,0.01 = C(24,U[23])
RESTRAIN 0.0171,0.01 = C(24,U[13])
RESTRAIN -0.0008,0.01 = C(24,U[12])
RESTRAIN 0.0416,0.01 = C(34,U[11])
RESTRAIN 0.0437,0.01 = C(34,U[22])
RESTRAIN 0.0452,0.01 = C(34,U[33])
RESTRAIN 0.0019,0.01 = C(34,U[23])
RESTRAIN 0.0173,0.01 = C(34,U[13])
RESTRAIN 0.0006,0.01 = C(34,U[12])
RESTRAIN 0.0433,0.01 = C(44,U[11])
RESTRAIN 0.0447,0.01 = C(44,U[22])
RESTRAIN 0.0467,0.01 = C(44,U[33])
RESTRAIN 0.0007,0.01 = C(44,U[23])
RESTRAIN 0.0188,0.01 = C(44,U[13])
RESTRAIN -0.0003,0.01 = C(44,U[12])
RESTRAIN 0.0466,0.01 = C(54,U[11])
RESTRAIN 0.0387,0.01 = C(54,U[22])
RESTRAIN 0.0462,0.01 = C(54,U[33])
RESTRAIN 0.0010,0.01 = C(54,U[23])
RESTRAIN 0.0195,0.01 = C(54,U[13])
RESTRAIN -0.0022,0.01 = C(54,U[12])
RESTRAIN 0.0524,0.01 = C(64,U[11])
RESTRAIN 0.0421,0.01 = C(64,U[22])
RESTRAIN 0.0488,0.01 = C(64,U[33])
RESTRAIN -0.0005,0.01 = C(64,U[23])
RESTRAIN 0.0231,0.01 = C(64,U[13])
RESTRAIN -0.0025,0.01 = C(64,U[12])
RESTRAIN 0.0594,0.01 = C(74,U[11])
RESTRAIN 0.0510,0.01 = C(74,U[22])
RESTRAIN 0.0484,0.01 = C(74,U[33])
RESTRAIN -0.0029,0.01 = C(74,U[23])
RESTRAIN 0.0228,0.01 = C(74,U[13])
RESTRAIN -0.0013,0.01 = C(74,U[12])
RESTRAIN 0.0597,0.01 = C(84,U[11])
RESTRAIN 0.0708,0.01 = C(84,U[22])
RESTRAIN 0.0476,0.01 = C(84,U[33])
RESTRAIN -0.0071,0.01 = C(84,U[23])
RESTRAIN 0.0174,0.01 = C(84,U[13])
RESTRAIN 0.0022,0.01 = C(84,U[12])
RESTRAIN 0.0522,0.01 = C(94,U[11])
RESTRAIN 0.0675,0.01 = C(94,U[22])
RESTRAIN 0.0473,0.01 = C(94,U[33])
RESTRAIN -0.0056,0.01 = C(94,U[23])
RESTRAIN 0.0145,0.01 = C(94,U[13])
RESTRAIN 0.0024,0.01 = C(94,U[12])
RESTRAIN 0.0462,0.01 = C(104,U[11])
RESTRAIN 0.0438,0.01 = C(104,U[22])
RESTRAIN 0.0458,0.01 = C(104,U[33])
RESTRAIN 0.0001,0.01 = C(104,U[23])
RESTRAIN 0.0167,0.01 = C(104,U[13])
RESTRAIN -0.0011,0.01 = C(104,U[12])
RESTRAIN 0.0428,0.01 = C(114,U[11])
RESTRAIN 0.0432,0.01 = C(114,U[22])
RESTRAIN 0.0464,0.01 = C(114,U[33])
RESTRAIN 0.0012,0.01 = C(114,U[23])
RESTRAIN 0.0158,0.01 = C(114,U[13])
RESTRAIN -0.0004,0.01 = C(114,U[12])
END

;
#end of refcif
_cell_length_a                   16.009(2)
_cell_length_b                   19.7972(15)
_cell_length_c                   14.6045(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.994(10)
_cell_angle_gamma                90
_cell_volume                     4260.9(9)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0010 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0030 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2220 0.3450 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C76 H88 Mn6 N6 O22
# Dc = 1.38 Fooo = 1968.00 Mu = 9.33 M = 883.56
# Found Formula = C84 H96 Mn6 N6 O24
# Dc = 1.48 FOOO = 1968.00 Mu = 9.41 M = 951.64

_chemical_formula_sum            'C84 H96 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6O2 (EthSal)6 (EtOH)4 (NaphtCOO)2 (H2O)2]'
_chemical_formula_weight         1903.28

_cell_measurement_reflns_used    4613
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    300

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.13

_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.941

# Sheldrick geometric approximatio 0.92 0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.47670
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         150000
_diffrn_reflns_number            20999
_reflns_number_total             3738
_diffrn_reflns_av_R_equivalents  0.086
# Number of reflections with Friedels Law is 3738
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 8673

_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         17.305
_diffrn_measured_fraction_theta_max 0.431

_diffrn_reflns_theta_full        12.979
_diffrn_measured_fraction_theta_full 0.475

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -19
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              17

#_oxford_diffrn_Wilson_B_factor 0.00
#_oxford_diffrn_Wilson_scale 0.00

_atom_sites_solution_primary     'From ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.34

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     789
_refine_ls_number_parameters     539
#_oxford_refine_ls_R_factor_ref 0.0703
_refine_ls_wR_factor_ref         0.0625
_refine_ls_goodness_of_fit_ref   0.9895
_refine_ls_shift/su_max          0.006801

# The values computed from all data
#_oxford_reflns_number_all 3320
_refine_ls_R_factor_all          0.0703
_refine_ls_wR_factor_all         0.0625

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                2634
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_gt          0.0603

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.07657(10) 0.53767(2) 0.46679(11) 0.0320 1.0000 Uani . . . . . . .
Mn2 Mn 0.17038(9) 0.47287(2) 0.69157(9) 0.0342 1.0000 Uani . . . . . . .
Mn3 Mn 0.17095(9) 0.63488(2) 0.65850(10) 0.0354 1.0000 Uani . . . . . . .
O1 O 0.1443(4) 0.54748(9) 0.6039(4) 0.0333 1.0000 Uani . U . . . . .
O11 O -0.0122(4) 0.53254(11) 0.3322(4) 0.0351 1.0000 Uani D U . . . . .
C11 C 0.0050(4) 0.56875(14) 0.2628(4) 0.0347 1.0000 Uani D U . . . . .
C21 C -0.0129(5) 0.53825(15) 0.1704(5) 0.0454 1.0000 Uani D U . . . . .
C31 C 0.0026(5) 0.5730(2) 0.0968(5) 0.0595 1.0000 Uani D U . . . . .
C41 C 0.0317(6) 0.6394(2) 0.1125(6) 0.0666 1.0000 Uani D U . . . . .
C51 C 0.0443(7) 0.6700(2) 0.1987(7) 0.0600 1.0000 Uani D U . . . . .
C61 C 0.0332(6) 0.63640(18) 0.2771(6) 0.0417 1.0000 Uani D U . . . . .
C71 C 0.0522(6) 0.67258(17) 0.3707(6) 0.0471 1.0000 Uani D U . . . . .
N81 N 0.0748(5) 0.63840(14) 0.4534(5) 0.0364 1.0000 Uani D U . . . . .
O91 O 0.0894(4) 0.67532(11) 0.5384(4) 0.0401 1.0000 Uani D U . . . . .
C101 C 0.0253(8) 0.7479(3) 0.3711(10) 0.0412(15) 0.5000 Uiso D U . . 1 . .
C111 C 0.1087(9) 0.7919(3) 0.4140(10) 0.0413(16) 0.5000 Uiso D U . . 1 . .
O12 O 0.1908(3) 0.39601(10) 0.7701(4) 0.0380 1.0000 Uani D U . . . . .
C12 C 0.2291(4) 0.34004(16) 0.7515(3) 0.0354 1.0000 Uani D U . . . . .
C22 C 0.2839(4) 0.30126(18) 0.8327(4) 0.0521 1.0000 Uani D U . . . . .
C32 C 0.3281(5) 0.2446(2) 0.8184(5) 0.0645 1.0000 Uani D U . . . . .
C42 C 0.3175(6) 0.2262(2) 0.7247(7) 0.0689 1.0000 Uani D U . . . . .
C52 C 0.2640(8) 0.2619(2) 0.6451(8) 0.0593 1.0000 Uani D U . . . . .
C62 C 0.2172(7) 0.31952(17) 0.6565(7) 0.0408 1.0000 Uani D U . . . . .
C72 C 0.1526(6) 0.35193(17) 0.5644(7) 0.0361 1.0000 Uani D U . . . . .
N82 N 0.1258(5) 0.41491(15) 0.5715(5) 0.0331 1.0000 Uani D U . . . . .
O92 O 0.0555(4) 0.44210(12) 0.4855(5) 0.0385 1.0000 Uani D U . . . . .
C102 C 0.1184(6) 0.31811(19) 0.4637(7) 0.0524 1.0000 Uani D U . . . . .
C112 C 0.1725(7) 0.3431(2) 0.4050(8) 0.0693 1.0000 Uani D U . . . . .
O13 O 0.1952(4) 0.71854(11) 0.7208(4) 0.0408 1.0000 Uani D U . . . . .
C13 C 0.2767(4) 0.73582(15) 0.7862(4) 0.0390 1.0000 Uani D U . . . . .
C23 C 0.3027(4) 0.80425(16) 0.7893(4) 0.0482 1.0000 Uani D U . . . . .
C33 C 0.3880(5) 0.82481(17) 0.8531(5) 0.0604 1.0000 Uani D U . . . . .
C43 C 0.4471(5) 0.7795(2) 0.9126(5) 0.0630 1.0000 Uani D U . . . . .
C53 C 0.4217(8) 0.7135(2) 0.9158(9) 0.0554 1.0000 Uani D U . . . . .
C63 C 0.3367(7) 0.6904(2) 0.8545(8) 0.0411 1.0000 Uani D U . . . . .
C73 C 0.3097(7) 0.6199(2) 0.8654(8) 0.0409 1.0000 Uani D U . . . . .
N83 N 0.2415(6) 0.59374(15) 0.7893(6) 0.0355 1.0000 Uani D U . . . . .
O93 O 0.2100(4) 0.53109(10) 0.8060(4) 0.0382 1.0000 Uani D U . . . . .
C103 C 0.3491(7) 0.5836(2) 0.9593(8) 0.0595 1.0000 Uani D U . . . . .
C113 C 0.3068(8) 0.6031(2) 1.0307(8) 0.0772 1.0000 Uani D U . . . . .
O14 O 0.3200(6) 0.53014(17) 0.5296(5) 0.0453 1.0000 Uani . U . . . . .
O24 O 0.1805(4) 0.52090(13) 0.4143(5) 0.0479 1.0000 Uani . U . . . . .
C14 C 0.2678(9) 0.5156(2) 0.4472(9) 0.0370 1.0000 Uani . U . . . . .
C24 C 0.3010(7) 0.4908(2) 0.3687(8) 0.0376 1.0000 Uani . U . . . . .
C34 C 0.3951(7) 0.4757(2) 0.4038(7) 0.0472 1.0000 Uani . U . . . . .
C44 C 0.4313(8) 0.4550(2) 0.3368(8) 0.0442 1.0000 Uani . U . . . . .
C54 C 0.3765(8) 0.44736(19) 0.2358(8) 0.0390 1.0000 Uani . U . . . . .
C64 C 0.4132(8) 0.4249(2) 0.1665(7) 0.0461 1.0000 Uani . U . . . . .
C74 C 0.3565(9) 0.4166(3) 0.0710(9) 0.0540 1.0000 Uani . U . . . . .
C84 C 0.2633(8) 0.4283(2) 0.0351(9) 0.0655 1.0000 Uani . U . . . . .
C94 C 0.2301(10) 0.4502(3) 0.1058(9) 0.0631 1.0000 Uani . U . . . . .
C104 C 0.2837(9) 0.4605(2) 0.2041(9) 0.0472 1.0000 Uani . U . . . . .
C114 C 0.2489(8) 0.4834(2) 0.2747(8) 0.0441 1.0000 Uani . U . . . . .
O15 O 0.3076(5) 0.46712(18) 0.6896(6) 0.0478 1.0000 Uani . U . . . . .
C25 C 0.3925(10) 0.4520(3) 0.7653(12) 0.0684 1.0000 Uani . U . . . . .
C35 C 0.4442(9) 0.4047(3) 0.7341(11) 0.1165 1.0000 Uani . U . . . . .
O16 O 0.2898(4) 0.63971(10) 0.6187(4) 0.0429 1.0000 Uani . U . . . . .
C26 C 0.3231(7) 0.6990(2) 0.5861(8) 0.0518 1.0000 Uani . U . . . . .
C36 C 0.4225(8) 0.7099(2) 0.6478(9) 0.0654 1.0000 Uani . U . . . . .
O17 O 0.0501(4) 0.61539(13) 0.7132(5) 0.0551 1.0000 Uani . U . . . . .
C121 C 0.0699(9) 0.7469(3) 0.3756(12) 0.057(2) 0.5000 Uiso D U . . 2 . .
C131 C -0.0210(11) 0.7771(4) 0.3558(13) 0.060(2) 0.5000 Uiso D U . . 2 . .
H16 H 0.2996 0.6048 0.5905 0.0679 1.0000 Uiso . . . . . . .
H15 H 0.3116 0.4869 0.6400 0.0720 1.0000 Uiso . . . . . . .
H172 H 0.0374 0.6450 0.7479 0.0809 1.0000 Uiso . . . . . . .
H173 H 0.0199 0.5788 0.6979 0.0809 1.0000 Uiso . . . . . . .
H211 H -0.0365 0.4935 0.1582 0.0530 1.0000 Uiso . . . . . . .
H311 H -0.0062 0.5516 0.0359 0.0712 1.0000 Uiso . . . . . . .
H411 H 0.0436 0.6631 0.0626 0.0808 1.0000 Uiso . . . . . . .
H511 H 0.0601 0.7167 0.2061 0.0697 1.0000 Uiso . . . . . . .
H1011 H -0.0094 0.7525 0.4108 0.0498 0.5000 Uiso . . . . 1 . .
H1012 H -0.0098 0.7617 0.3051 0.0498 0.5000 Uiso . . . . 1 . .
H1111 H 0.0913 0.8376 0.4136 0.0496 0.5000 Uiso . . . . 1 . .
H1112 H 0.1444 0.7781 0.4801 0.0496 0.5000 Uiso . . . . 1 . .
H1113 H 0.1440 0.7873 0.3745 0.0496 0.5000 Uiso . . . . 1 . .
H1211 H 0.1124 0.7591 0.4405 0.0673 0.5000 Uiso . . . . 2 . .
H1212 H 0.0927 0.7601 0.3277 0.0673 0.5000 Uiso . . . . 2 . .
H1311 H -0.0162 0.8248 0.3573 0.0713 0.5000 Uiso . . . . 2 . .
H1312 H -0.0424 0.7621 0.4040 0.0713 0.5000 Uiso . . . . 2 . .
H1313 H -0.0621 0.7631 0.2913 0.0713 0.5000 Uiso . . . . 2 . .
H221 H 0.2915 0.3139 0.8988 0.0601 1.0000 Uiso . . . . . . .
H321 H 0.3662 0.2187 0.8743 0.0700 1.0000 Uiso . . . . . . .
H421 H 0.3494 0.1879 0.7159 0.0759 1.0000 Uiso . . . . . . .
H521 H 0.2560 0.2481 0.5791 0.0661 1.0000 Uiso . . . . . . .
H1021 H 0.0559 0.3287 0.4288 0.0605 1.0000 Uiso . . . . . . .
H1022 H 0.1254 0.2707 0.4722 0.0605 1.0000 Uiso . . . . . . .
H1121 H 0.1494 0.3215 0.3410 0.0826 1.0000 Uiso . . . . . . .
H1122 H 0.1643 0.3905 0.3954 0.0826 1.0000 Uiso . . . . . . .
H1123 H 0.2338 0.3326 0.4388 0.0826 1.0000 Uiso . . . . . . .
H231 H 0.2603 0.8362 0.7471 0.0578 1.0000 Uiso . . . . . . .
H331 H 0.4051 0.8708 0.8541 0.0719 1.0000 Uiso . . . . . . .
H431 H 0.5072 0.7931 0.9542 0.0720 1.0000 Uiso . . . . . . .
H531 H 0.4629 0.6829 0.9602 0.0644 1.0000 Uiso . . . . . . .
H1031 H 0.4123 0.5928 0.9881 0.0649 1.0000 Uiso . . . . . . .
H1032 H 0.3402 0.5364 0.9456 0.0649 1.0000 Uiso . . . . . . .
H1131 H 0.3351 0.5779 1.0908 0.0850 1.0000 Uiso . . . . . . .
H1132 H 0.3163 0.6499 1.0451 0.0850 1.0000 Uiso . . . . . . .
H1133 H 0.2441 0.5934 1.0027 0.0850 1.0000 Uiso . . . . . . .
H261 H 0.2886 0.7370 0.5908 0.0593 1.0000 Uiso . . . . . . .
H262 H 0.3138 0.6927 0.5177 0.0593 1.0000 Uiso . . . . . . .
H361 H 0.4434 0.7488 0.6257 0.0704 1.0000 Uiso . . . . . . .
H362 H 0.4312 0.7157 0.7160 0.0704 1.0000 Uiso . . . . . . .
H363 H 0.4564 0.6715 0.6429 0.0704 1.0000 Uiso . . . . . . .
H351 H 0.4997 0.3963 0.7857 0.1364 1.0000 Uiso . . . . . . .
H352 H 0.4543 0.4239 0.6780 0.1364 1.0000 Uiso . . . . . . .
H353 H 0.4106 0.3639 0.7116 0.1364 1.0000 Uiso . . . . . . .
H251 H 0.4250 0.4924 0.7849 0.0744 1.0000 Uiso . . . . . . .
H252 H 0.3814 0.4324 0.8185 0.0744 1.0000 Uiso . . . . . . .
H341 H 0.4330 0.4801 0.4724 0.0572 1.0000 Uiso . . . . . . .
H441 H 0.4938 0.4452 0.3588 0.0538 1.0000 Uiso . . . . . . .
H1141 H 0.1857 0.4941 0.2526 0.0536 1.0000 Uiso . . . . . . .
H941 H 0.1653 0.4587 0.0825 0.0727 1.0000 Uiso . . . . . . .
H841 H 0.2256 0.4219 -0.0326 0.0769 1.0000 Uiso . . . . . . .
H741 H 0.3793 0.4014 0.0235 0.0662 1.0000 Uiso . . . . . . .
H641 H 0.4771 0.4161 0.1881 0.0586 1.0000 Uiso . . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.039(2) 0.0247(3) 0.0391(19) -0.0010(5) 0.023(2) -0.0010(5)
Mn2 0.0462(19) 0.0220(3) 0.0403(17) -0.0001(4) 0.0232(18) 0.0014(4)
Mn3 0.048(2) 0.0232(3) 0.0399(18) -0.0024(5) 0.0225(19) -0.0013(5)
O1 0.048(3) 0.0219(11) 0.036(3) -0.0004(14) 0.023(3) -0.0008(14)
O11 0.038(3) 0.0350(12) 0.038(3) -0.0001(17) 0.020(2) -0.0020(17)
C11 0.033(5) 0.0394(16) 0.036(4) 0.000(2) 0.018(4) 0.000(2)
C21 0.051(6) 0.047(2) 0.036(4) -0.006(2) 0.015(5) 0.000(3)
C31 0.067(6) 0.077(2) 0.038(5) -0.005(3) 0.024(5) -0.004(3)
C41 0.075(6) 0.087(3) 0.039(4) 0.007(3) 0.024(5) -0.022(4)
C51 0.075(6) 0.062(2) 0.039(4) 0.010(3) 0.018(5) -0.022(3)
C61 0.048(5) 0.0420(16) 0.035(3) 0.002(2) 0.016(4) -0.009(3)
C71 0.067(6) 0.0348(16) 0.035(3) 0.0036(18) 0.015(4) -0.009(2)
N81 0.044(5) 0.0357(14) 0.032(3) 0.0007(15) 0.018(3) -0.0026(18)
O91 0.054(4) 0.0277(11) 0.038(3) -0.0016(17) 0.018(3) 0.0020(19)
O12 0.042(4) 0.0284(11) 0.047(3) 0.0028(17) 0.020(3) 0.0021(16)
C12 0.029(5) 0.0261(16) 0.048(3) 0.002(2) 0.012(3) -0.002(2)
C22 0.056(5) 0.0400(19) 0.054(4) 0.014(3) 0.015(4) 0.007(3)
C32 0.063(6) 0.045(2) 0.066(4) 0.015(3) 0.004(4) 0.019(3)
C42 0.067(6) 0.048(3) 0.075(4) 0.003(3) 0.010(4) 0.026(3)
C52 0.067(6) 0.039(2) 0.059(4) -0.006(3) 0.012(4) 0.018(3)
C62 0.044(5) 0.0242(17) 0.050(3) -0.002(2) 0.014(3) -0.001(2)
C72 0.033(5) 0.0297(16) 0.046(3) -0.005(2) 0.016(3) -0.001(2)
N82 0.035(4) 0.0281(13) 0.041(3) -0.0028(19) 0.021(3) 0.0002(19)
O92 0.046(3) 0.0293(12) 0.042(3) 0.0010(16) 0.019(3) 0.0016(17)
C102 0.062(6) 0.042(2) 0.048(4) -0.011(3) 0.016(4) 0.010(3)
C112 0.069(6) 0.085(3) 0.058(5) -0.022(4) 0.029(5) 0.005(4)
O13 0.048(3) 0.0281(12) 0.046(3) -0.0080(18) 0.018(3) -0.0004(18)
C13 0.046(4) 0.0327(16) 0.045(4) -0.013(2) 0.024(3) -0.005(2)
C23 0.060(4) 0.0370(16) 0.050(5) -0.008(2) 0.024(3) -0.013(2)
C33 0.066(4) 0.052(2) 0.063(5) -0.012(3) 0.025(3) -0.027(2)
C43 0.055(4) 0.069(2) 0.059(5) -0.012(3) 0.014(4) -0.027(3)
C53 0.046(4) 0.060(2) 0.056(5) -0.006(3) 0.015(3) -0.010(3)
C63 0.041(4) 0.0409(16) 0.046(4) -0.008(2) 0.022(3) -0.0064(19)
C73 0.044(5) 0.0378(18) 0.044(3) -0.004(2) 0.020(3) -0.001(2)
N83 0.046(4) 0.0249(14) 0.040(3) -0.0027(19) 0.022(2) 0.0006(19)
O93 0.050(4) 0.0276(10) 0.036(3) 0.0037(17) 0.016(3) -0.0015(17)
C103 0.061(6) 0.047(2) 0.053(4) 0.004(3) 0.003(4) -0.008(3)
C113 0.119(7) 0.068(3) 0.027(5) 0.008(4) 0.009(5) 0.000(4)
O14 0.041(4) 0.0556(18) 0.043(3) -0.005(3) 0.021(3) 0.005(3)
O24 0.038(3) 0.0595(16) 0.053(4) -0.004(2) 0.025(3) 0.003(2)
C14 0.038(3) 0.035(2) 0.043(4) 0.000(3) 0.021(3) 0.001(3)
C24 0.033(4) 0.038(2) 0.046(3) -0.011(3) 0.020(3) -0.011(3)
C34 0.036(3) 0.057(2) 0.050(4) -0.014(3) 0.018(3) -0.003(3)
C44 0.037(4) 0.049(2) 0.050(3) -0.010(3) 0.020(3) -0.004(3)
C54 0.047(3) 0.0325(19) 0.045(3) -0.003(3) 0.026(3) -0.009(3)
C64 0.059(4) 0.042(2) 0.046(4) -0.009(3) 0.030(3) -0.012(3)
C74 0.072(4) 0.055(3) 0.042(4) -0.001(4) 0.029(3) 0.002(4)
C84 0.073(4) 0.079(3) 0.041(4) -0.006(4) 0.019(3) 0.009(4)
C94 0.060(4) 0.085(3) 0.040(3) -0.004(4) 0.014(3) 0.010(4)
C104 0.049(3) 0.054(2) 0.040(3) -0.007(4) 0.019(3) -0.001(3)
C114 0.042(4) 0.051(2) 0.041(3) 0.001(4) 0.019(3) 0.005(3)
O15 0.034(4) 0.0577(19) 0.051(6) 0.006(3) 0.016(5) 0.000(3)
C25 0.032(6) 0.083(4) 0.076(10) 0.018(6) 0.006(6) -0.012(6)
C35 0.053(11) 0.102(4) 0.195(18) 0.037(7) 0.049(14) 0.025(6)
O16 0.051(5) 0.0355(12) 0.052(5) -0.0035(19) 0.030(5) -0.0038(19)
C26 0.055(9) 0.048(2) 0.063(9) 0.004(4) 0.035(9) -0.008(4)
C36 0.057(9) 0.070(3) 0.077(11) -0.006(4) 0.035(10) -0.016(4)
O17 0.045(5) 0.0569(15) 0.062(6) -0.017(2) 0.020(6) -0.005(2)

_refine_ls_extinction_method     None
#_oxford_refine_ls_scale 1.655(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_566 2.503(3) yes
Mn1 . Mn1 2_566 3.3219(14) yes
Mn1 . O1 . 1.878(6) yes
Mn1 . O11 . 1.926(6) yes
Mn1 . N81 . 2.003(3) yes
Mn1 . O92 . 1.960(3) yes
Mn1 . O24 . 2.113(3) yes
Mn2 . O11 2_566 2.420(5) yes
Mn2 . O1 . 1.892(4) yes
Mn2 . O12 . 1.856(3) yes
Mn2 . N82 . 1.981(6) yes
Mn2 . O93 . 1.922(4) yes
Mn2 . O15 . 2.210(5) yes
Mn3 . O1 . 1.883(3) yes
Mn3 . O91 . 1.906(6) yes
Mn3 . O13 . 1.856(3) yes
Mn3 . N83 . 1.976(8) yes
Mn3 . O16 . 2.199(3) yes
Mn3 . O17 . 2.396(3) yes
O11 . C11 . 1.355(4) yes
C11 . C21 . 1.401(6) yes
C11 . C61 . 1.403(5) yes
C21 . C31 . 1.378(4) yes
C21 . H211 . 0.953 no
C31 . C41 . 1.383(5) yes
C31 . H311 . 0.945 no
C41 . C51 . 1.341(9) yes
C41 . H411 . 0.947 no
C51 . C61 . 1.394(7) yes
C51 . H511 . 0.953 no
C61 . C71 . 1.467(9) yes
C71 . N81 . 1.306(8) yes
C71 . C101 . 1.553(6) yes
N81 . O91 . 1.379(6) yes
C101 . C111 . 1.511(8) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.946 no
C111 . H1111 . 0.945 no
C111 . H1112 . 0.950 no
C111 . H1113 . 0.956 no
O12 . C12 . 1.345(3) yes
C12 . C22 . 1.397(6) yes
C12 . C62 . 1.385(8) yes
C22 . C32 . 1.384(4) yes
C22 . H221 . 0.958 no
C32 . C42 . 1.362(6) yes
C32 . H321 . 0.955 no
C42 . C52 . 1.345(14) yes
C42 . H421 . 0.951 no
C52 . C62 . 1.409(6) yes
C52 . H521 . 0.961 no
C62 . C72 . 1.485(14) yes
C72 . N82 . 1.335(4) yes
C72 . C102 . 1.511(11) yes
N82 . O92 . 1.425(11) yes
C102 . C112 . 1.521(5) yes
C102 . H1021 . 0.952 no
C102 . H1022 . 0.948 no
C112 . H1121 . 0.961 no
C112 . H1122 . 0.950 no
C112 . H1123 . 0.934 no
O13 . C13 . 1.326(6) yes
C13 . C23 . 1.413(5) yes
C13 . C63 . 1.406(11) yes
C23 . C33 . 1.380(6) yes
C23 . H231 . 0.957 no
C33 . C43 . 1.346(6) yes
C33 . H331 . 0.950 no
C43 . C53 . 1.375(6) yes
C43 . H431 . 0.955 no
C53 . C63 . 1.382(17) yes
C53 . H531 . 0.942 no
C63 . C73 . 1.489(6) yes
C73 . N83 . 1.322(15) yes
C73 . C103 . 1.454(14) yes
N83 . O93 . 1.395(4) yes
C103 . C113 . 1.500(6) yes
C103 . H1031 . 0.950 no
C103 . H1032 . 0.955 no
C113 . H1131 . 0.956 no
C113 . H1132 . 0.948 no
C113 . H1133 . 0.943 no
O14 . C14 . 1.202(17) yes
O24 . C14 . 1.292(15) yes
C14 . C24 . 1.522(6) yes
C24 . C34 . 1.420(15) yes
C24 . C114 . 1.307(17) yes
C34 . C44 . 1.380(6) yes
C34 . H341 . 0.951 no
C44 . C54 . 1.399(18) yes
C44 . H441 . 0.942 no
C54 . C64 . 1.424(6) yes
C54 . C104 . 1.397(18) yes
C64 . C74 . 1.345(19) yes
C64 . H641 . 0.962 no
C74 . C84 . 1.393(18) yes
C74 . H741 . 0.950 no
C84 . C94 . 1.402(7) yes
C84 . H841 . 0.945 no
C94 . C104 . 1.37(2) yes
C94 . H941 . 0.972 no
C104 . C114 . 1.425(6) yes
C114 . H1141 . 0.958 no
O15 . C25 . 1.410(18) yes
O15 . H15 . 0.849 no
C25 . C35 . 1.437(8) yes
C25 . H251 . 0.935 no
C25 . H252 . 0.946 no
C35 . H351 . 0.928 no
C35 . H352 . 0.972 no
C35 . H353 . 0.953 no
O16 . C26 . 1.444(4) yes
O16 . H16 . 0.850 no
C26 . C36 . 1.507(18) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.960 no
C36 . H361 . 0.944 no
C36 . H362 . 0.958 no
C36 . H363 . 0.953 no
O17 . H172 . 0.850 no
O17 . H173 . 0.850 no
C121 . C131 . 1.493(8) yes
C121 . H1211 . 0.957 no
C121 . H1212 . 0.943 no
C131 . H1311 . 0.946 no
C131 . H1312 . 0.944 no
C131 . H1313 . 0.956 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_566 Mn1 . Mn1 2_566 35.97(6) yes
O92 2_566 Mn1 . O1 . 83.4(2) yes
Mn1 2_566 Mn1 . O1 . 85.40(9) yes
O92 2_566 Mn1 . O11 . 85.72(19) yes
Mn1 2_566 Mn1 . O11 . 86.53(12) yes
O1 . Mn1 . O11 . 169.08(16) yes
O92 2_566 Mn1 . N81 . 83.48(12) yes
Mn1 2_566 Mn1 . N81 . 119.44(11) yes
O1 . Mn1 . N81 . 88.9(2) yes
O11 . Mn1 . N81 . 88.6(2) yes
O92 2_566 Mn1 . O92 . 84.56(12) yes
Mn1 2_566 Mn1 . O92 . 48.59(10) yes
O1 . Mn1 . O92 . 90.6(2) yes
O11 . Mn1 . O92 . 89.6(2) yes
N81 . Mn1 . O92 . 168.00(17) yes
O92 2_566 Mn1 . O24 . 175.3(3) yes
Mn1 2_566 Mn1 . O24 . 144.21(8) yes
O1 . Mn1 . O24 . 101.2(2) yes
O11 . Mn1 . O24 . 89.6(2) yes
N81 . Mn1 . O24 . 95.98(12) yes
O92 . Mn1 . O24 . 95.86(12) yes
O11 2_566 Mn2 . O1 . 89.75(17) yes
O11 2_566 Mn2 . O12 . 88.52(15) yes
O1 . Mn2 . O12 . 176.0(2) yes
O11 2_566 Mn2 . N82 . 81.51(19) yes
O1 . Mn2 . N82 . 86.9(2) yes
O12 . Mn2 . N82 . 89.30(18) yes
O11 2_566 Mn2 . O93 . 97.07(16) yes
O1 . Mn2 . O93 . 91.77(17) yes
O12 . Mn2 . O93 . 92.03(17) yes
N82 . Mn2 . O93 . 178.0(2) yes
O11 2_566 Mn2 . O15 . 170.1(2) yes
O1 . Mn2 . O15 . 89.37(18) yes
O12 . Mn2 . O15 . 91.71(18) yes
N82 . Mn2 . O15 . 88.6(3) yes
O93 . Mn2 . O15 . 92.8(2) yes
O1 . Mn3 . O91 . 92.0(2) yes
O1 . Mn3 . O13 . 175.46(14) yes
O91 . Mn3 . O13 . 90.7(2) yes
O1 . Mn3 . N83 . 88.9(2) yes
O91 . Mn3 . N83 . 172.06(16) yes
O13 . Mn3 . N83 . 87.9(2) yes
O1 . Mn3 . O16 . 90.23(12) yes
O91 . Mn3 . O16 . 95.19(17) yes
O13 . Mn3 . O16 . 93.07(14) yes
N83 . Mn3 . O16 . 92.7(2) yes
O1 . Mn3 . O17 . 85.10(11) yes
O91 . Mn3 . O17 . 91.29(19) yes
O13 . Mn3 . O17 . 91.27(13) yes
N83 . Mn3 . O17 . 80.9(2) yes
O16 . Mn3 . O17 . 172.14(15) yes
Mn2 . O1 . Mn3 . 118.5(3) yes
Mn2 . O1 . Mn1 . 121.59(17) yes
Mn3 . O1 . Mn1 . 119.2(2) yes
Mn2 2_566 O11 . Mn1 . 117.56(12) yes
Mn2 2_566 O11 . C11 . 115.1(3) yes
Mn1 . O11 . C11 . 116.8(3) yes
O11 . C11 . C21 . 117.86(9) yes
O11 . C11 . C61 . 122.8(3) yes
C21 . C11 . C61 . 119.2(4) yes
C11 . C21 . C31 . 120.28(9) yes
C11 . C21 . H211 . 119.9 no
C31 . C21 . H211 . 119.8 no
C21 . C31 . C41 . 119.83(9) yes
C21 . C31 . H311 . 120.4 no
C41 . C31 . H311 . 119.8 no
C31 . C41 . C51 . 120.1(3) yes
C31 . C41 . H411 . 120.0 no
C51 . C41 . H411 . 119.8 no
C41 . C51 . C61 . 122.4(4) yes
C41 . C51 . H511 . 118.7 no
C61 . C51 . H511 . 118.9 no
C11 . C61 . C51 . 118.1(6) yes
C11 . C61 . C71 . 122.9(4) yes
C51 . C61 . C71 . 119.1(4) yes
C61 . C71 . N81 . 119.4(3) yes
C61 . C71 . C101 . 121.1(7) yes
N81 . C71 . C101 . 118.1(6) yes
Mn1 . N81 . C71 . 126.5(4) yes
Mn1 . N81 . O91 . 116.7(3) yes
C71 . N81 . O91 . 116.5(3) yes
N81 . O91 . Mn3 . 114.9(3) yes
C71 . C101 . C111 . 110.7(6) yes
C71 . C101 . H1011 . 108.9 no
C111 . C101 . H1011 . 108.9 no
C71 . C101 . H1012 . 109.1 no
C111 . C101 . H1012 . 109.4 no
H1011 . C101 . H1012 . 109.8 no
C101 . C111 . H1111 . 109.8 no
C101 . C111 . H1112 . 109.7 no
H1111 . C111 . H1112 . 109.9 no
C101 . C111 . H1113 . 109.2 no
H1111 . C111 . H1113 . 109.3 no
H1112 . C111 . H1113 . 108.9 no
Mn2 . O12 . C12 . 122.32(16) yes
O12 . C12 . C22 . 117.76(9) yes
O12 . C12 . C62 . 123.3(4) yes
C22 . C12 . C62 . 118.9(4) yes
C12 . C22 . C32 . 120.34(9) yes
C12 . C22 . H221 . 120.2 no
C32 . C22 . H221 . 119.5 no
C22 . C32 . C42 . 119.90(9) yes
C22 . C32 . H321 . 120.0 no
C42 . C32 . H321 . 120.1 no
C32 . C42 . C52 . 121.0(3) yes
C32 . C42 . H421 . 119.1 no
C52 . C42 . H421 . 119.8 no
C42 . C52 . C62 . 120.7(8) yes
C42 . C52 . H521 . 120.5 no
C62 . C52 . H521 . 118.7 no
C52 . C62 . C12 . 119.0(8) yes
C52 . C62 . C72 . 117.1(7) yes
C12 . C62 . C72 . 123.7(4) yes
C62 . C72 . N82 . 117.7(7) yes
C62 . C72 . C102 . 123.4(4) yes
N82 . C72 . C102 . 119.0(8) yes
C72 . N82 . Mn2 . 126.5(7) yes
C72 . N82 . O92 . 116.8(7) yes
Mn2 . N82 . O92 . 116.7(2) yes
N82 . O92 . Mn1 . 111.6(5) yes
N82 . O92 . Mn1 2_566 106.1(2) yes
Mn1 . O92 . Mn1 2_566 95.44(12) yes
C72 . C102 . C112 . 109.6(6) yes
C72 . C102 . H1021 . 109.2 no
C112 . C102 . H1021 . 109.8 no
C72 . C102 . H1022 . 109.4 no
C112 . C102 . H1022 . 109.4 no
H1021 . C102 . H1022 . 109.5 no
C102 . C112 . H1121 . 108.4 no
C102 . C112 . H1122 . 109.1 no
H1121 . C112 . H1122 . 108.5 no
C102 . C112 . H1123 . 110.0 no
H1121 . C112 . H1123 . 109.9 no
H1122 . C112 . H1123 . 110.9 no
Mn3 . O13 . C13 . 122.8(3) yes
O13 . C13 . C23 . 117.71(9) yes
O13 . C13 . C63 . 123.6(5) yes
C23 . C13 . C63 . 118.7(5) yes
C13 . C23 . C33 . 120.39(9) yes
C13 . C23 . H231 . 119.2 no
C33 . C23 . H231 . 120.4 no
C23 . C33 . C43 . 119.98(9) yes
C23 . C33 . H331 . 119.8 no
C43 . C33 . H331 . 120.2 no
C33 . C43 . C53 . 120.9(6) yes
C33 . C43 . H431 . 120.2 no
C53 . C43 . H431 . 119.0 no
C43 . C53 . C63 . 121.4(10) yes
C43 . C53 . H531 . 119.8 no
C63 . C53 . H531 . 118.8 no
C13 . C63 . C53 . 118.4(5) yes
C13 . C63 . C73 . 122.0(9) yes
C53 . C63 . C73 . 119.6(10) yes
C63 . C73 . N83 . 117.1(9) yes
C63 . C73 . C103 . 121.8(9) yes
N83 . C73 . C103 . 120.7(5) yes
C73 . N83 . Mn3 . 128.6(4) yes
C73 . N83 . O93 . 115.9(7) yes
Mn3 . N83 . O93 . 115.2(6) yes
N83 . O93 . Mn2 . 113.6(3) yes
C73 . C103 . C113 . 112.4(6) yes
C73 . C103 . H1031 . 108.5 no
C113 . C103 . H1031 . 109.6 no
C73 . C103 . H1032 . 108.2 no
C113 . C103 . H1032 . 109.1 no
H1031 . C103 . H1032 . 109.1 no
C103 . C113 . H1131 . 108.8 no
C103 . C113 . H1132 . 109.2 no
H1131 . C113 . H1132 . 109.2 no
C103 . C113 . H1133 . 109.7 no
H1131 . C113 . H1133 . 109.6 no
H1132 . C113 . H1133 . 110.3 no
Mn1 . O24 . C14 . 140.2(6) yes
O24 . C14 . O14 . 125.5(5) yes
O24 . C14 . C24 . 113.1(11) yes
O14 . C14 . C24 . 121.4(11) yes
C14 . C24 . C34 . 115.4(11) yes
C14 . C24 . C114 . 124.1(11) yes
C34 . C24 . C114 . 120.5(5) yes
C24 . C34 . C44 . 119.1(10) yes
C24 . C34 . H341 . 120.8 no
C44 . C34 . H341 . 120.0 no
C34 . C44 . C54 . 121.0(10) yes
C34 . C44 . H441 . 120.2 no
C54 . C44 . H441 . 118.8 no
C44 . C54 . C64 . 121.3(11) yes
C44 . C54 . C104 . 118.5(5) yes
C64 . C54 . C104 . 120.2(11) yes
C54 . C64 . C74 . 118.4(11) yes
C54 . C64 . H641 . 120.3 no
C74 . C64 . H641 . 121.3 no
C64 . C74 . C84 . 124.1(6) yes
C64 . C74 . H741 . 120.0 no
C84 . C74 . H741 . 116.0 no
C74 . C84 . C94 . 115.6(12) yes
C74 . C84 . H841 . 121.6 no
C94 . C84 . H841 . 122.8 no
C84 . C94 . C104 . 123.7(13) yes
C84 . C94 . H941 . 117.0 no
C104 . C94 . H941 . 119.2 no
C54 . C104 . C94 . 118.0(5) yes
C54 . C104 . C114 . 119.1(12) yes
C94 . C104 . C114 . 122.9(13) yes
C104 . C114 . C24 . 121.7(11) yes
C104 . C114 . H1141 . 119.2 no
C24 . C114 . H1141 . 119.1 no
Mn2 . O15 . C25 . 131.3(6) yes
Mn2 . O15 . H15 . 113.2 no
C25 . O15 . H15 . 113.3 no
O15 . C25 . C35 . 112.9(13) yes
O15 . C25 . H251 . 108.0 no
C35 . C25 . H251 . 109.5 no
O15 . C25 . H252 . 107.3 no
C35 . C25 . H252 . 108.1 no
H251 . C25 . H252 . 111.1 no
C25 . C35 . H351 . 110.2 no
C25 . C35 . H352 . 108.5 no
H351 . C35 . H352 . 109.5 no
C25 . C35 . H353 . 110.1 no
H351 . C35 . H353 . 111.1 no
H352 . C35 . H353 . 107.4 no
Mn3 . O16 . C26 . 126.2(3) yes
Mn3 . O16 . H16 . 115.8 no
C26 . O16 . H16 . 109.9 no
O16 . C26 . C36 . 111.0(9) yes
O16 . C26 . H261 . 108.7 no
C36 . C26 . H261 . 110.6 no
O16 . C26 . H262 . 108.1 no
C36 . C26 . H262 . 109.8 no
H261 . C26 . H262 . 108.6 no
C26 . C36 . H361 . 110.1 no
C26 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 109.3 no
C26 . C36 . H363 . 109.9 no
H361 . C36 . H363 . 109.7 no
H362 . C36 . H363 . 108.6 no
Mn3 . O17 . H172 . 120.0 no
Mn3 . O17 . H173 . 120.0 no
H172 . O17 . H173 . 120.0 no
C71 . C121 . C131 . 103.5(6) yes
C71 . C121 . H1211 . 110.1 no
C131 . C121 . H1211 . 110.7 no
C71 . C121 . H1212 . 110.9 no
C131 . C121 . H1212 . 112.1 no
H1211 . C121 . H1212 . 109.4 no
C121 . C131 . H1311 . 109.2 no
C121 . C131 . H1312 . 109.9 no
H1311 . C131 . H1312 . 110.3 no
C121 . C131 . H1313 . 108.6 no
H1311 . C131 . H1313 . 109.3 no
H1312 . C131 . H1313 . 109.4 no

# Attachment 'mneb02.cif'

data_mneb02
_database_code_depnum_ccdc_archive 'CCDC 719570'

#0.5 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mneb02 in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by L. Jones'

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.43
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 13.01 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.48
088_ALERT_3_A Poor Data / Parameter Ratio .................... 5.81
911_ALERT_3_A # Missing FCF Refl Between THmin & STh/L= 0.600 4511
201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2
912_ALERT_3_B # Missing FCF Reflections Above STh/L= 0.600 655
913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 2

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.47 Ratio

The disordered Ethyl group shows high thermal motion, this is not unexpected
or unusal for this type of structure.

410_ALERT_2_A Short Intra H...H Contact H511 .. H1212 .. 1.69 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H1121 .. H1313 .. 2.10 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

415_ALERT_2_C Short Inter D-H..H-X H172 .. H1311 .. 2.12 Ang.
415_ALERT_2_B Short Inter D-H..H-X H172 .. H1212 .. 2.01 Ang.
420_ALERT_2_B D-H Without Acceptor O17 - H172 ... ?

H-atoms on the water molecule have been placed purely geometrically because no
suitable acceptors appeared at reasonable angles and distances.

732_ALERT_1_B Angle Calc 120.2(5), Rep 120.16(9) ...... 5.56 su-Ra
C21 -C31 -C41 1.555 1.555 1.555
732_ALERT_1_B Angle Calc 118.0(4), Rep 118.01(9) ...... 4.44 su-Ra
O12 -C12 -C22 1.555 1.555 1.555
731_ALERT_1_C Bond Calc 2.103(8), Rep 2.102(3) ...... 2.67 su-Ra
MN1 -O24 1.555 1.555
... + Numerous similar alerts at A, B and C levels.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 12
360_ALERT_2_C Short C(sp3)-C(sp3) Bond C25 - C35 ... 1.41 Ang.
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 21
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C12
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O12

no action taken here

910_ALERT_3_C # Missing FCF Reflections Below Th(Min) ........ 6

Very strong reflections overload the detector pixels with synchrotron
radiation.

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 789

list 16 from Crystals is attached:

#LIST 16
SAME 0.01 O(11) UNTIL C(111) AND O(12) UNTIL C(112) AND O(13) UNTIL C(113)
DIST 1.51, 0.01 = C(71) TO C(101) , C(71) TO C(121), C(101) TO C(111)
CONT C(121) TO C(131)
ANGLE 109, 1 = C(111) TO C(101) TO C(71)
ANGLE 109, 1 = C(131) TO C(121) TO C(71)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(1) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = N(81) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(11)
VIBR .0, 0.00500 = O(92) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(92) TO O(1)
VIBR .0, 0.00500 = O(92) TO O(11)
VIBR .0, 0.00500 = O(92) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(24) TO O(1)
VIBR .0, 0.00500 = O(24) TO O(11)
VIBR .0, 0.00500 = O(24) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92)
VIBR .0, 0.00500 = O(1) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = N(82) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(93) TO O(1)
VIBR .0, 0.00500 = O(93) TO O(12)
VIBR .0, 0.00500 = O(93) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(15) TO O(1)
VIBR .0, 0.00500 = O(15) TO O(12)
VIBR .0, 0.00500 = O(15) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(93)
VIBR .0, 0.00500 = O(91) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(1)
VIBR .0, 0.00500 = N(83) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(13)
VIBR .0, 0.00500 = O(16) TO O(1)
VIBR .0, 0.00500 = O(16) TO O(91)
VIBR .0, 0.00500 = O(16) TO O(13)
VIBR .0, 0.00500 = O(16) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(1)
VIBR .0, 0.00500 = O(17) TO O(91)
VIBR .0, 0.00500 = O(17) TO O(13)
VIBR .0, 0.00500 = O(17) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(16)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(11) TO C(51)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00200 = C(71) TO N(81)
VIBR .0, 0.00200 = C(71) TO C(101)
VIBR .0, 0.00500 = N(81) TO C(61)
VIBR .0, 0.00500 = C(101) TO C(61)
VIBR .0, 0.00500 = C(101) TO N(81)
VIBR .0, 0.00200 = N(81) TO O(91)
VIBR .0, 0.00500 = O(91) TO C(71)
VIBR .0, 0.00200 = C(101) TO C(111)
VIBR .0, 0.00500 = C(111) TO C(71)
VIBR .0, 0.00200 = C(121) TO C(131)
VIBR .0, 0.00500 = C(131) TO C(71)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(52) TO C(12)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00200 = C(72) TO N(82)
VIBR .0, 0.00200 = C(72) TO C(102)
VIBR .0, 0.00500 = N(82) TO C(62)
VIBR .0, 0.00500 = C(102) TO C(62)
VIBR .0, 0.00500 = C(102) TO N(82)
VIBR .0, 0.00200 = N(82) TO O(92)
VIBR .0, 0.00500 = O(92) TO C(72)
VIBR .0, 0.00200 = C(102) TO C(112)
VIBR .0, 0.00500 = C(112) TO C(72)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(53) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00200 = C(73) TO N(83)
VIBR .0, 0.00200 = C(73) TO C(103)
VIBR .0, 0.00500 = N(83) TO C(63)
VIBR .0, 0.00500 = C(103) TO C(63)
VIBR .0, 0.00500 = C(103) TO N(83)
VIBR .0, 0.00200 = N(83) TO O(93)
VIBR .0, 0.00500 = O(93) TO C(73)
VIBR .0, 0.00200 = C(103) TO C(113)
VIBR .0, 0.00500 = C(113) TO C(73)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(24) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = O(14) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = C(24) TO C(34)
VIBR .0, 0.00200 = C(24) TO C(114)
VIBR .0, 0.00500 = C(34) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(24)
VIBR .0, 0.00200 = C(44) TO C(54)
VIBR .0, 0.00500 = C(54) TO C(34)
VIBR .0, 0.00200 = C(54) TO C(64)
VIBR .0, 0.00200 = C(54) TO C(104)
VIBR .0, 0.00500 = C(64) TO C(44)
VIBR .0, 0.00500 = C(104) TO C(44)
VIBR .0, 0.00500 = C(104) TO C(64)
VIBR .0, 0.00200 = C(64) TO C(74)
VIBR .0, 0.00500 = C(74) TO C(54)
VIBR .0, 0.00200 = C(74) TO C(84)
VIBR .0, 0.00500 = C(84) TO C(64)
VIBR .0, 0.00200 = C(84) TO C(94)
VIBR .0, 0.00500 = C(94) TO C(74)
VIBR .0, 0.00200 = C(94) TO C(104)
VIBR .0, 0.00500 = C(104) TO C(84)
VIBR .0, 0.00200 = C(104) TO C(114)
VIBR .0, 0.00500 = C(54) TO C(94)
VIBR .0, 0.00500 = C(114) TO C(94)
VIBR .0, 0.00500 = C(114) TO C(54)
VIBR .0, 0.00500 = C(24) TO C(104)
VIBR .0, 0.00200 = O(15) TO C(25)
VIBR .0, 0.00200 = C(25) TO C(35)
VIBR .0, 0.00500 = C(35) TO O(15)
VIBR .0, 0.00200 = O(16) TO C(26)
VIBR .0, 0.00200 = C(26) TO C(36)
VIBR .0, 0.00500 = C(36) TO O(16)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(11) TO C(11)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(71) TO N(81)
U(IJ) .0, 0.04000 = C(71) TO C(101)
U(IJ) .0, 0.04000 = N(81) TO O(91)
U(IJ) .0, 0.08000 = C(101) TO C(111)
U(IJ) .0, 0.08000 = C(121) TO C(131)
U(IJ) .0, 0.04000 = O(12) TO C(12)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(72) TO N(82)
U(IJ) .0, 0.04000 = C(72) TO C(102)
U(IJ) .0, 0.04000 = N(82) TO O(92)
U(IJ) .0, 0.08000 = C(102) TO C(112)
U(IJ) .0, 0.04000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(73) TO N(83)
U(IJ) .0, 0.04000 = C(73) TO C(103)
U(IJ) .0, 0.04000 = N(83) TO O(93)
U(IJ) .0, 0.08000 = C(103) TO C(113)
U(IJ) .0, 0.08000 = O(14) TO C(14)
U(IJ) .0, 0.04000 = O(24) TO C(14)
U(IJ) .0, 0.04000 = C(14) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(34)
U(IJ) .0, 0.04000 = C(24) TO C(114)
U(IJ) .0, 0.04000 = C(34) TO C(44)
U(IJ) .0, 0.04000 = C(44) TO C(54)
U(IJ) .0, 0.04000 = C(54) TO C(64)
U(IJ) .0, 0.04000 = C(54) TO C(104)
U(IJ) .0, 0.04000 = C(64) TO C(74)
U(IJ) .0, 0.04000 = C(74) TO C(84)
U(IJ) .0, 0.04000 = C(84) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(104)
U(IJ) .0, 0.04000 = C(104) TO C(114)
U(IJ) .0, 0.04000 = O(15) TO C(25)
U(IJ) .0, 0.08000 = C(25) TO C(35)
U(IJ) .0, 0.04000 = O(16) TO C(26)
U(IJ) .0, 0.08000 = C(26) TO C(36)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
RESTRAIN 0.0241,0.01 = O(11,U[11])
RESTRAIN 0.0320,0.01 = O(11,U[22])
RESTRAIN 0.0346,0.01 = O(11,U[33])
RESTRAIN -0.0016,0.01 = O(11,U[23])
RESTRAIN 0.0093,0.01 = O(11,U[13])
RESTRAIN 0.0044,0.01 = O(11,U[12])
RESTRAIN 0.0323,0.01 = C(11,U[11])
RESTRAIN 0.0367,0.01 = C(11,U[22])
RESTRAIN 0.0353,0.01 = C(11,U[33])
RESTRAIN -0.0014,0.01 = C(11,U[23])
RESTRAIN 0.0123,0.01 = C(11,U[13])
RESTRAIN 0.0021,0.01 = C(11,U[12])
RESTRAIN 0.0393,0.01 = C(21,U[11])
RESTRAIN 0.0420,0.01 = C(21,U[22])
RESTRAIN 0.0358,0.01 = C(21,U[33])
RESTRAIN -0.0028,0.01 = C(21,U[23])
RESTRAIN 0.0139,0.01 = C(21,U[13])
RESTRAIN 0.0015,0.01 = C(21,U[12])
RESTRAIN 0.0510,0.01 = C(31,U[11])
RESTRAIN 0.0485,0.01 = C(31,U[22])
RESTRAIN 0.0372,0.01 = C(31,U[33])
RESTRAIN -0.0022,0.01 = C(31,U[23])
RESTRAIN 0.0184,0.01 = C(31,U[13])
RESTRAIN -0.0010,0.01 = C(31,U[12])
RESTRAIN 0.0534,0.01 = C(41,U[11])
RESTRAIN 0.0487,0.01 = C(41,U[22])
RESTRAIN 0.0383,0.01 = C(41,U[33])
RESTRAIN 0.0004,0.01 = C(41,U[23])
RESTRAIN 0.0198,0.01 = C(41,U[13])
RESTRAIN -0.0026,0.01 = C(41,U[12])
RESTRAIN 0.0455,0.01 = C(51,U[11])
RESTRAIN 0.0428,0.01 = C(51,U[22])
RESTRAIN 0.0380,0.01 = C(51,U[33])
RESTRAIN 0.0015,0.01 = C(51,U[23])
RESTRAIN 0.0173,0.01 = C(51,U[13])
RESTRAIN -0.0018,0.01 = C(51,U[12])
RESTRAIN 0.0361,0.01 = C(61,U[11])
RESTRAIN 0.0372,0.01 = C(61,U[22])
RESTRAIN 0.0363,0.01 = C(61,U[33])
RESTRAIN 0.0004,0.01 = C(61,U[23])
RESTRAIN 0.0140,0.01 = C(61,U[13])
RESTRAIN 0.0003,0.01 = C(61,U[12])
RESTRAIN 0.0326,0.01 = C(71,U[11])
RESTRAIN 0.0331,0.01 = C(71,U[22])
RESTRAIN 0.0368,0.01 = C(71,U[33])
RESTRAIN 0.0009,0.01 = C(71,U[23])
RESTRAIN 0.0133,0.01 = C(71,U[13])
RESTRAIN 0.0002,0.01 = C(71,U[12])
RESTRAIN 0.0273,0.01 = N(81,U[11])
RESTRAIN 0.0306,0.01 = N(81,U[22])
RESTRAIN 0.0360,0.01 = N(81,U[33])
RESTRAIN -0.0003,0.01 = N(81,U[23])
RESTRAIN 0.0120,0.01 = N(81,U[13])
RESTRAIN 0.0008,0.01 = N(81,U[12])
RESTRAIN 0.0283,0.01 = O(91,U[11])
RESTRAIN 0.0283,0.01 = O(91,U[22])
RESTRAIN 0.0366,0.01 = O(91,U[33])
RESTRAIN -0.0003,0.01 = O(91,U[23])
RESTRAIN 0.0123,0.01 = O(91,U[13])
RESTRAIN 0.0001,0.01 = O(91,U[12])
RESTRAIN 0.0366,0.01 = C(101,U[11])
RESTRAIN 0.0318,0.01 = C(101,U[22])
RESTRAIN 0.0390,0.01 = C(101,U[33])
RESTRAIN 0.0028,0.01 = C(101,U[23])
RESTRAIN 0.0140,0.01 = C(101,U[13])
RESTRAIN -0.0007,0.01 = C(101,U[12])
RESTRAIN 0.0390,0.01 = C(111,U[11])
RESTRAIN 0.0339,0.01 = C(111,U[22])
RESTRAIN 0.0416,0.01 = C(111,U[33])
RESTRAIN 0.0026,0.01 = C(111,U[23])
RESTRAIN 0.0163,0.01 = C(111,U[13])
RESTRAIN -0.0033,0.01 = C(111,U[12])
RESTRAIN 0.0333,0.01 = O(12,U[11])
RESTRAIN 0.0357,0.01 = O(12,U[22])
RESTRAIN 0.0338,0.01 = O(12,U[33])
RESTRAIN -0.0004,0.01 = O(12,U[23])
RESTRAIN 0.0131,0.01 = O(12,U[13])
RESTRAIN -0.0086,0.01 = O(12,U[12])
RESTRAIN 0.0339,0.01 = C(12,U[11])
RESTRAIN 0.0374,0.01 = C(12,U[22])
RESTRAIN 0.0381,0.01 = C(12,U[33])
RESTRAIN 0.0015,0.01 = C(12,U[23])
RESTRAIN 0.0134,0.01 = C(12,U[13])
RESTRAIN -0.0050,0.01 = C(12,U[12])
RESTRAIN 0.0454,0.01 = C(22,U[11])
RESTRAIN 0.0467,0.01 = C(22,U[22])
RESTRAIN 0.0430,0.01 = C(22,U[33])
RESTRAIN 0.0065,0.01 = C(22,U[23])
RESTRAIN 0.0134,0.01 = C(22,U[13])
RESTRAIN 0.0022,0.01 = C(22,U[12])
RESTRAIN 0.0563,0.01 = C(32,U[11])
RESTRAIN 0.0539,0.01 = C(32,U[22])
RESTRAIN 0.0534,0.01 = C(32,U[33])
RESTRAIN 0.0095,0.01 = C(32,U[23])
RESTRAIN 0.0159,0.01 = C(32,U[13])
RESTRAIN 0.0133,0.01 = C(32,U[12])
RESTRAIN 0.0581,0.01 = C(42,U[11])
RESTRAIN 0.0533,0.01 = C(42,U[22])
RESTRAIN 0.0583,0.01 = C(42,U[33])
RESTRAIN 0.0056,0.01 = C(42,U[23])
RESTRAIN 0.0202,0.01 = C(42,U[13])
RESTRAIN 0.0167,0.01 = C(42,U[12])
RESTRAIN 0.0478,0.01 = C(52,U[11])
RESTRAIN 0.0455,0.01 = C(52,U[22])
RESTRAIN 0.0507,0.01 = C(52,U[33])
RESTRAIN 0.0002,0.01 = C(52,U[23])
RESTRAIN 0.0199,0.01 = C(52,U[13])
RESTRAIN 0.0076,0.01 = C(52,U[12])
RESTRAIN 0.0343,0.01 = C(62,U[11])
RESTRAIN 0.0363,0.01 = C(62,U[22])
RESTRAIN 0.0407,0.01 = C(62,U[33])
RESTRAIN -0.0008,0.01 = C(62,U[23])
RESTRAIN 0.0155,0.01 = C(62,U[13])
RESTRAIN -0.0034,0.01 = C(62,U[12])
RESTRAIN 0.0321,0.01 = C(72,U[11])
RESTRAIN 0.0336,0.01 = C(72,U[22])
RESTRAIN 0.0368,0.01 = C(72,U[33])
RESTRAIN -0.0037,0.01 = C(72,U[23])
RESTRAIN 0.0150,0.01 = C(72,U[13])
RESTRAIN -0.0067,0.01 = C(72,U[12])
RESTRAIN 0.0287,0.01 = N(82,U[11])
RESTRAIN 0.0315,0.01 = N(82,U[22])
RESTRAIN 0.0333,0.01 = N(82,U[33])
RESTRAIN -0.0028,0.01 = N(82,U[23])
RESTRAIN 0.0137,0.01 = N(82,U[13])
RESTRAIN -0.0094,0.01 = N(82,U[12])
RESTRAIN 0.0335,0.01 = O(92,U[11])
RESTRAIN 0.0346,0.01 = O(92,U[22])
RESTRAIN 0.0328,0.01 = O(92,U[33])
RESTRAIN -0.0028,0.01 = O(92,U[23])
RESTRAIN 0.0129,0.01 = O(92,U[13])
RESTRAIN -0.0069,0.01 = O(92,U[12])
RESTRAIN 0.0450,0.01 = C(102,U[11])
RESTRAIN 0.0391,0.01 = C(102,U[22])
RESTRAIN 0.0399,0.01 = C(102,U[33])
RESTRAIN -0.0079,0.01 = C(102,U[23])
RESTRAIN 0.0166,0.01 = C(102,U[13])
RESTRAIN -0.0033,0.01 = C(102,U[12])
RESTRAIN 0.0544,0.01 = C(112,U[11])
RESTRAIN 0.0553,0.01 = C(112,U[22])
RESTRAIN 0.0420,0.01 = C(112,U[33])
RESTRAIN -0.0048,0.01 = C(112,U[23])
RESTRAIN 0.0254,0.01 = C(112,U[13])
RESTRAIN 0.0036,0.01 = C(112,U[12])
RESTRAIN 0.0347,0.01 = O(13,U[11])
RESTRAIN 0.0326,0.01 = O(13,U[22])
RESTRAIN 0.0379,0.01 = O(13,U[33])
RESTRAIN 0.0002,0.01 = O(13,U[23])
RESTRAIN 0.0184,0.01 = O(13,U[13])
RESTRAIN 0.0022,0.01 = O(13,U[12])
RESTRAIN 0.0366,0.01 = C(13,U[11])
RESTRAIN 0.0352,0.01 = C(13,U[22])
RESTRAIN 0.0374,0.01 = C(13,U[33])
RESTRAIN -0.0022,0.01 = C(13,U[23])
RESTRAIN 0.0181,0.01 = C(13,U[13])
RESTRAIN 0.0007,0.01 = C(13,U[12])
RESTRAIN 0.0427,0.01 = C(23,U[11])
RESTRAIN 0.0363,0.01 = C(23,U[22])
RESTRAIN 0.0433,0.01 = C(23,U[33])
RESTRAIN -0.0034,0.01 = C(23,U[23])
RESTRAIN 0.0183,0.01 = C(23,U[13])
RESTRAIN -0.0025,0.01 = C(23,U[12])
RESTRAIN 0.0468,0.01 = C(33,U[11])
RESTRAIN 0.0421,0.01 = C(33,U[22])
RESTRAIN 0.0466,0.01 = C(33,U[33])
RESTRAIN -0.0059,0.01 = C(33,U[23])
RESTRAIN 0.0165,0.01 = C(33,U[13])
RESTRAIN -0.0068,0.01 = C(33,U[12])
RESTRAIN 0.0443,0.01 = C(43,U[11])
RESTRAIN 0.0483,0.01 = C(43,U[22])
RESTRAIN 0.0472,0.01 = C(43,U[33])
RESTRAIN -0.0048,0.01 = C(43,U[23])
RESTRAIN 0.0124,0.01 = C(43,U[13])
RESTRAIN -0.0070,0.01 = C(43,U[12])
RESTRAIN 0.0396,0.01 = C(53,U[11])
RESTRAIN 0.0465,0.01 = C(53,U[22])
RESTRAIN 0.0441,0.01 = C(53,U[33])
RESTRAIN -0.0019,0.01 = C(53,U[23])
RESTRAIN 0.0119,0.01 = C(53,U[13])
RESTRAIN -0.0022,0.01 = C(53,U[12])
RESTRAIN 0.0362,0.01 = C(63,U[11])
RESTRAIN 0.0394,0.01 = C(63,U[22])
RESTRAIN 0.0378,0.01 = C(63,U[33])
RESTRAIN -0.0016,0.01 = C(63,U[23])
RESTRAIN 0.0157,0.01 = C(63,U[13])
RESTRAIN 0.0011,0.01 = C(63,U[12])
RESTRAIN 0.0353,0.01 = C(73,U[11])
RESTRAIN 0.0388,0.01 = C(73,U[22])
RESTRAIN 0.0385,0.01 = C(73,U[33])
RESTRAIN 0.0016,0.01 = C(73,U[23])
RESTRAIN 0.0155,0.01 = C(73,U[13])
RESTRAIN 0.0041,0.01 = C(73,U[12])
RESTRAIN 0.0323,0.01 = N(83,U[11])
RESTRAIN 0.0341,0.01 = N(83,U[22])
RESTRAIN 0.0373,0.01 = N(83,U[33])
RESTRAIN 0.0011,0.01 = N(83,U[23])
RESTRAIN 0.0184,0.01 = N(83,U[13])
RESTRAIN 0.0050,0.01 = N(83,U[12])
RESTRAIN 0.0350,0.01 = O(93,U[11])
RESTRAIN 0.0343,0.01 = O(93,U[22])
RESTRAIN 0.0414,0.01 = O(93,U[33])
RESTRAIN 0.0041,0.01 = O(93,U[23])
RESTRAIN 0.0189,0.01 = O(93,U[13])
RESTRAIN 0.0060,0.01 = O(93,U[12])
RESTRAIN 0.0443,0.01 = C(103,U[11])
RESTRAIN 0.0471,0.01 = C(103,U[22])
RESTRAIN 0.0430,0.01 = C(103,U[33])
RESTRAIN 0.0069,0.01 = C(103,U[23])
RESTRAIN 0.0105,0.01 = C(103,U[13])
RESTRAIN 0.0029,0.01 = C(103,U[12])
RESTRAIN 0.0633,0.01 = C(113,U[11])
RESTRAIN 0.0565,0.01 = C(113,U[22])
RESTRAIN 0.0363,0.01 = C(113,U[33])
RESTRAIN 0.0057,0.01 = C(113,U[23])
RESTRAIN 0.0161,0.01 = C(113,U[13])
RESTRAIN -0.0035,0.01 = C(113,U[12])
RESTRAIN 0.0401,0.01 = O(14,U[11])
RESTRAIN 0.0418,0.01 = O(14,U[22])
RESTRAIN 0.0408,0.01 = O(14,U[33])
RESTRAIN 0.0010,0.01 = O(14,U[23])
RESTRAIN 0.0169,0.01 = O(14,U[13])
RESTRAIN 0.0015,0.01 = O(14,U[12])
RESTRAIN 0.0380,0.01 = O(24,U[11])
RESTRAIN 0.0427,0.01 = O(24,U[22])
RESTRAIN 0.0462,0.01 = O(24,U[33])
RESTRAIN 0.0009,0.01 = O(24,U[23])
RESTRAIN 0.0175,0.01 = O(24,U[13])
RESTRAIN 0.0015,0.01 = O(24,U[12])
RESTRAIN 0.0377,0.01 = C(14,U[11])
RESTRAIN 0.0342,0.01 = C(14,U[22])
RESTRAIN 0.0414,0.01 = C(14,U[33])
RESTRAIN 0.0029,0.01 = C(14,U[23])
RESTRAIN 0.0166,0.01 = C(14,U[13])
RESTRAIN 0.0004,0.01 = C(14,U[12])
RESTRAIN 0.0362,0.01 = C(24,U[11])
RESTRAIN 0.0314,0.01 = C(24,U[22])
RESTRAIN 0.0395,0.01 = C(24,U[33])
RESTRAIN 0.0027,0.01 = C(24,U[23])
RESTRAIN 0.0150,0.01 = C(24,U[13])
RESTRAIN -0.0010,0.01 = C(24,U[12])
RESTRAIN 0.0366,0.01 = C(34,U[11])
RESTRAIN 0.0385,0.01 = C(34,U[22])
RESTRAIN 0.0391,0.01 = C(34,U[33])
RESTRAIN 0.0016,0.01 = C(34,U[23])
RESTRAIN 0.0148,0.01 = C(34,U[13])
RESTRAIN 0.0007,0.01 = C(34,U[12])
RESTRAIN 0.0374,0.01 = C(44,U[11])
RESTRAIN 0.0404,0.01 = C(44,U[22])
RESTRAIN 0.0404,0.01 = C(44,U[33])
RESTRAIN 0.0003,0.01 = C(44,U[23])
RESTRAIN 0.0157,0.01 = C(44,U[13])
RESTRAIN 0.0000,0.01 = C(44,U[12])
RESTRAIN 0.0396,0.01 = C(54,U[11])
RESTRAIN 0.0323,0.01 = C(54,U[22])
RESTRAIN 0.0398,0.01 = C(54,U[33])
RESTRAIN 0.0012,0.01 = C(54,U[23])
RESTRAIN 0.0164,0.01 = C(54,U[13])
RESTRAIN -0.0024,0.01 = C(54,U[12])
RESTRAIN 0.0444,0.01 = C(64,U[11])
RESTRAIN 0.0361,0.01 = C(64,U[22])
RESTRAIN 0.0421,0.01 = C(64,U[33])
RESTRAIN -0.0003,0.01 = C(64,U[23])
RESTRAIN 0.0195,0.01 = C(64,U[13])
RESTRAIN -0.0025,0.01 = C(64,U[12])
RESTRAIN 0.0507,0.01 = C(74,U[11])
RESTRAIN 0.0434,0.01 = C(74,U[22])
RESTRAIN 0.0416,0.01 = C(74,U[33])
RESTRAIN -0.0021,0.01 = C(74,U[23])
RESTRAIN 0.0193,0.01 = C(74,U[13])
RESTRAIN -0.0013,0.01 = C(74,U[12])
RESTRAIN 0.0508,0.01 = C(84,U[11])
RESTRAIN 0.0603,0.01 = C(84,U[22])
RESTRAIN 0.0409,0.01 = C(84,U[33])
RESTRAIN -0.0055,0.01 = C(84,U[23])
RESTRAIN 0.0147,0.01 = C(84,U[13])
RESTRAIN 0.0022,0.01 = C(84,U[12])
RESTRAIN 0.0445,0.01 = C(94,U[11])
RESTRAIN 0.0576,0.01 = C(94,U[22])
RESTRAIN 0.0409,0.01 = C(94,U[33])
RESTRAIN -0.0044,0.01 = C(94,U[23])
RESTRAIN 0.0124,0.01 = C(94,U[13])
RESTRAIN 0.0023,0.01 = C(94,U[12])
RESTRAIN 0.0396,0.01 = C(104,U[11])
RESTRAIN 0.0370,0.01 = C(104,U[22])
RESTRAIN 0.0396,0.01 = C(104,U[33])
RESTRAIN 0.0004,0.01 = C(104,U[23])
RESTRAIN 0.0142,0.01 = C(104,U[13])
RESTRAIN -0.0011,0.01 = C(104,U[12])
RESTRAIN 0.0371,0.01 = C(114,U[11])
RESTRAIN 0.0370,0.01 = C(114,U[22])
RESTRAIN 0.0404,0.01 = C(114,U[33])
RESTRAIN 0.0011,0.01 = C(114,U[23])
RESTRAIN 0.0137,0.01 = C(114,U[13])
RESTRAIN -0.0003,0.01 = C(114,U[12])
END

;

#end of refcif
_cell_length_a                   15.7129(17)
_cell_length_b                   19.6097(12)
_cell_length_c                   14.3635(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.834(8)
_cell_angle_gamma                90
_cell_volume                     4078.9(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0010 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0030 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2220 0.3450 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C84 H108 Mn6 N6 O26
# Dc = 1.59 Fooo = 1968.00 Mu = 9.86 M = 973.69
# Found Formula = C84 H96 Mn6 N6 O24
# Dc = 1.55 FOOO = 1968.00 Mu = 9.83 M = 951.64

_chemical_formula_sum            'C84 H96 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6O2 (EthSal)6 (EtOH)4 (NaphtCOO)2 (H2O)2]'
_chemical_formula_weight         1903.28

_cell_measurement_reflns_used    4603
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    300

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.13

_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.983

# Sheldrick geometric approximatio 0.92 0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.47670
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         500000
_diffrn_reflns_number            20346
_reflns_number_total             3602
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections with Friedels Law is 3602
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 8342

_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         17.346
_diffrn_measured_fraction_theta_max 0.431

_diffrn_reflns_theta_full        13.009
_diffrn_measured_fraction_theta_full 0.476

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -18
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              17

#_oxford_diffrn_Wilson_B_factor 0.00
#_oxford_diffrn_Wilson_scale 0.00

_atom_sites_solution_primary     'From ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.35

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     789
_refine_ls_number_parameters     539
#_oxford_refine_ls_R_factor_ref 0.0669
_refine_ls_wR_factor_ref         0.0582
_refine_ls_goodness_of_fit_ref   1.3444
_refine_ls_shift/su_max          0.007295

# The values computed from all data
#_oxford_reflns_number_all 3134
_refine_ls_R_factor_all          0.0669
_refine_ls_wR_factor_all         0.0582

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                2548
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_gt          0.0564

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.07637(10) 0.53871(2) 0.46533(10) 0.0260 1.0000 Uani . . . . . . .
Mn2 Mn 0.17257(9) 0.47275(2) 0.69307(9) 0.0290 1.0000 Uani . . . . . . .
Mn3 Mn 0.17055(9) 0.63631(2) 0.65943(9) 0.0286 1.0000 Uani . . . . . . .
O1 O 0.1447(4) 0.54819(9) 0.6033(4) 0.0286 1.0000 Uani . U . . . . .
O11 O -0.0142(4) 0.53229(10) 0.3283(4) 0.0284 1.0000 Uani D U . . . . .
C11 C 0.0037(4) 0.56976(13) 0.2591(4) 0.0303 1.0000 Uani D U . . . . .
C21 C -0.0098(5) 0.53942(13) 0.1665(5) 0.0378 1.0000 Uani D U . . . . .
C31 C 0.0047(5) 0.57556(19) 0.0922(4) 0.0493 1.0000 Uani D U . . . . .
C41 C 0.0282(6) 0.6436(2) 0.1062(5) 0.0531 1.0000 Uani D U . . . . .
C51 C 0.0373(7) 0.67478(19) 0.1932(7) 0.0471 1.0000 Uani D U . . . . .
C61 C 0.0278(6) 0.63945(16) 0.2738(6) 0.0345 1.0000 Uani D U . . . . .
C71 C 0.0462(6) 0.67525(16) 0.3684(6) 0.0396 1.0000 Uani D U . . . . .
N81 N 0.0700(5) 0.64106(13) 0.4505(5) 0.0295 1.0000 Uani D U . . . . .
O91 O 0.0873(4) 0.67744(10) 0.5390(4) 0.0353 1.0000 Uani D U . . . . .
C101 C 0.0187(6) 0.7507(3) 0.3680(7) 0.0361(12) 0.6500 Uiso D U . . 1 . .
C111 C 0.1048(7) 0.7946(3) 0.4123(8) 0.0384(13) 0.6500 Uiso D U . . 1 . .
C121 C 0.0578(12) 0.7504(4) 0.3656(15) 0.047(3) 0.3500 Uiso D U . . 2 . .
C131 C -0.0341(14) 0.7805(5) 0.3522(16) 0.049(2) 0.3500 Uiso D U . . 2 . .
O12 O 0.1923(3) 0.39427(10) 0.7709(3) 0.0319 1.0000 Uani D U . . . . .
C12 C 0.2309(4) 0.33780(15) 0.7516(3) 0.0315 1.0000 Uani D U . . . . .
C22 C 0.2854(5) 0.29821(17) 0.8328(4) 0.0479 1.0000 Uani D U . . . . .
C32 C 0.3328(5) 0.24341(18) 0.8189(5) 0.0576 1.0000 Uani D U . . . . .
C42 C 0.3237(6) 0.2249(2) 0.7233(6) 0.0632 1.0000 Uani D U . . . . .
C52 C 0.2696(7) 0.26089(19) 0.6427(8) 0.0500 1.0000 Uani D U . . . . .
C62 C 0.2171(7) 0.31868(16) 0.6505(7) 0.0334 1.0000 Uani D U . . . . .
C72 C 0.1578(6) 0.35192(17) 0.5638(6) 0.0314 1.0000 Uani D U . . . . .
N82 N 0.1256(5) 0.41386(14) 0.5688(5) 0.0291 1.0000 Uani D U . . . . .
O92 O 0.0587(4) 0.44235(12) 0.4866(4) 0.0313 1.0000 Uani D U . . . . .
C102 C 0.1240(7) 0.31793(17) 0.4613(7) 0.0439 1.0000 Uani D U . . . . .
C112 C 0.1770(7) 0.3459(2) 0.4011(7) 0.0602 1.0000 Uani D U . . . . .
O13 O 0.1957(4) 0.72049(10) 0.7242(4) 0.0361 1.0000 Uani D U . . . . .
C13 C 0.2772(4) 0.73882(16) 0.7895(4) 0.0330 1.0000 Uani D U . . . . .
C23 C 0.3023(4) 0.80826(15) 0.7923(4) 0.0421 1.0000 Uani D U . . . . .
C33 C 0.3876(5) 0.82972(16) 0.8535(5) 0.0469 1.0000 Uani D U . . . . .
C43 C 0.4508(4) 0.7846(2) 0.9135(5) 0.0508 1.0000 Uani D U . . . . .
C53 C 0.4280(8) 0.7171(2) 0.9180(8) 0.0445 1.0000 Uani D U . . . . .
C63 C 0.3420(7) 0.69343(19) 0.8586(8) 0.0348 1.0000 Uani D U . . . . .
C73 C 0.3142(7) 0.6209(2) 0.8677(7) 0.0341 1.0000 Uani D U . . . . .
N83 N 0.2415(6) 0.59466(15) 0.7891(6) 0.0325 1.0000 Uani D U . . . . .
O93 O 0.2143(4) 0.53136(10) 0.8100(4) 0.0320 1.0000 Uani D U . . . . .
C103 C 0.3569(7) 0.58516(19) 0.9648(7) 0.0511 1.0000 Uani D U . . . . .
C113 C 0.3112(8) 0.6016(2) 1.0358(8) 0.0618 1.0000 Uani D U . . . . .
O14 O 0.3225(6) 0.53114(16) 0.5278(5) 0.0421 1.0000 Uani . U . . . . .
O24 O 0.1819(5) 0.52351(13) 0.4117(5) 0.0421 1.0000 Uani . U . . . . .
C14 C 0.2666(9) 0.5171(2) 0.4416(9) 0.0322 1.0000 Uani . U . . . . .
C24 C 0.3040(7) 0.48995(19) 0.3675(7) 0.0311 1.0000 Uani . U . . . . .
C34 C 0.3982(7) 0.47146(19) 0.4018(7) 0.0392 1.0000 Uani . U . . . . .
C44 C 0.4367(8) 0.4508(2) 0.3358(8) 0.0408 1.0000 Uani . U . . . . .
C54 C 0.3821(8) 0.44493(18) 0.2338(8) 0.0334 1.0000 Uani . U . . . . .
C64 C 0.4197(7) 0.4225(2) 0.1622(7) 0.0399 1.0000 Uani . U . . . . .
C74 C 0.3619(8) 0.4135(2) 0.0635(8) 0.0483 1.0000 Uani . U . . . . .
C84 C 0.2697(8) 0.4270(2) 0.0303(8) 0.0546 1.0000 Uani . U . . . . .
C94 C 0.2363(9) 0.4490(2) 0.1012(9) 0.0537 1.0000 Uani . U . . . . .
C104 C 0.2860(8) 0.4594(2) 0.1982(8) 0.0387 1.0000 Uani . U . . . . .
C114 C 0.2509(7) 0.4840(2) 0.2701(7) 0.0379 1.0000 Uani . U . . . . .
O15 O 0.3138(5) 0.46810(16) 0.6942(5) 0.0426 1.0000 Uani . U . . . . .
C25 C 0.4022(9) 0.4480(3) 0.7731(11) 0.0663 1.0000 Uani . U . . . . .
C35 C 0.4476(9) 0.4021(2) 0.7325(10) 0.1041 1.0000 Uani . U . . . . .
O16 O 0.2907(4) 0.64241(10) 0.6182(4) 0.0421 1.0000 Uani . U . . . . .
C26 C 0.3220(7) 0.70211(19) 0.5830(8) 0.0473 1.0000 Uani . U . . . . .
C36 C 0.4205(8) 0.7148(2) 0.6457(8) 0.0555 1.0000 Uani . U . . . . .
O17 O 0.0479(4) 0.61526(12) 0.7147(5) 0.0549 1.0000 Uani . U . . . . .
H16 H 0.3010 0.6071 0.5896 0.0713 1.0000 Uiso . . . . . . .
H15 H 0.3164 0.4877 0.6423 0.0630 1.0000 Uiso . . . . . . .
H172 H 0.0351 0.6446 0.7507 0.0840 1.0000 Uiso . . . . . . .
H173 H 0.0174 0.5784 0.6984 0.0840 1.0000 Uiso . . . . . . .
H211 H -0.0292 0.4930 0.1550 0.0457 1.0000 Uiso . . . . . . .
H311 H -0.0010 0.5534 0.0312 0.0598 1.0000 Uiso . . . . . . .
H411 H 0.0373 0.6686 0.0540 0.0641 1.0000 Uiso . . . . . . .
H511 H 0.0500 0.7220 0.1997 0.0539 1.0000 Uiso . . . . . . .
H1011 H -0.0175 0.7559 0.4073 0.0437 0.6500 Uiso . . . . 1 . .
H1012 H -0.0162 0.7644 0.3005 0.0437 0.6500 Uiso . . . . 1 . .
H1111 H 0.0872 0.8410 0.4114 0.0468 0.6500 Uiso . . . . 1 . .
H1112 H 0.1396 0.7808 0.4796 0.0468 0.6500 Uiso . . . . 1 . .
H1113 H 0.1409 0.7893 0.3728 0.0468 0.6500 Uiso . . . . 1 . .
H1211 H 0.1037 0.7661 0.4274 0.0566 0.3500 Uiso . . . . 2 . .
H1212 H 0.0746 0.7625 0.3112 0.0566 0.3500 Uiso . . . . 2 . .
H1311 H -0.0319 0.8282 0.3483 0.0592 0.3500 Uiso . . . . 2 . .
H1312 H -0.0508 0.7668 0.4058 0.0592 0.3500 Uiso . . . . 2 . .
H1313 H -0.0799 0.7633 0.2896 0.0592 0.3500 Uiso . . . . 2 . .
H221 H 0.2897 0.3094 0.8988 0.0538 1.0000 Uiso . . . . . . .
H321 H 0.3717 0.2179 0.8754 0.0630 1.0000 Uiso . . . . . . .
H421 H 0.3561 0.1862 0.7143 0.0685 1.0000 Uiso . . . . . . .
H521 H 0.2653 0.2477 0.5771 0.0561 1.0000 Uiso . . . . . . .
H1021 H 0.0602 0.3267 0.4271 0.0505 1.0000 Uiso . . . . . . .
H1022 H 0.1342 0.2701 0.4701 0.0505 1.0000 Uiso . . . . . . .
H1121 H 0.1549 0.3245 0.3359 0.0747 1.0000 Uiso . . . . . . .
H1122 H 0.1666 0.3938 0.3917 0.0747 1.0000 Uiso . . . . . . .
H1123 H 0.2407 0.3373 0.4347 0.0747 1.0000 Uiso . . . . . . .
H231 H 0.2583 0.8400 0.7500 0.0511 1.0000 Uiso . . . . . . .
H331 H 0.4030 0.8765 0.8542 0.0574 1.0000 Uiso . . . . . . .
H431 H 0.5113 0.7999 0.9533 0.0598 1.0000 Uiso . . . . . . .
H531 H 0.4722 0.6866 0.9616 0.0519 1.0000 Uiso . . . . . . .
H1031 H 0.4199 0.5977 0.9943 0.0532 1.0000 Uiso . . . . . . .
H1032 H 0.3518 0.5375 0.9513 0.0532 1.0000 Uiso . . . . . . .
H1131 H 0.3413 0.5771 1.0972 0.0668 1.0000 Uiso . . . . . . .
H1132 H 0.3163 0.6492 1.0498 0.0668 1.0000 Uiso . . . . . . .
H1133 H 0.2482 0.5890 1.0069 0.0668 1.0000 Uiso . . . . . . .
H261 H 0.2866 0.7403 0.5878 0.0648 1.0000 Uiso . . . . . . .
H262 H 0.3146 0.6957 0.5150 0.0648 1.0000 Uiso . . . . . . .
H361 H 0.4411 0.7545 0.6225 0.0743 1.0000 Uiso . . . . . . .
H362 H 0.4288 0.7214 0.7145 0.0743 1.0000 Uiso . . . . . . .
H363 H 0.4568 0.6768 0.6417 0.0743 1.0000 Uiso . . . . . . .
H351 H 0.5056 0.3892 0.7845 0.1202 1.0000 Uiso . . . . . . .
H352 H 0.4594 0.4234 0.6793 0.1202 1.0000 Uiso . . . . . . .
H353 H 0.4113 0.3626 0.7082 0.1202 1.0000 Uiso . . . . . . .
H251 H 0.4392 0.4873 0.7978 0.0750 1.0000 Uiso . . . . . . .
H252 H 0.3911 0.4265 0.8266 0.0750 1.0000 Uiso . . . . . . .
H341 H 0.4349 0.4735 0.4714 0.0453 1.0000 Uiso . . . . . . .
H441 H 0.5010 0.4405 0.3602 0.0480 1.0000 Uiso . . . . . . .
H1141 H 0.1874 0.4965 0.2476 0.0456 1.0000 Uiso . . . . . . .
H941 H 0.1705 0.4579 0.0760 0.0623 1.0000 Uiso . . . . . . .
H841 H 0.2302 0.4210 -0.0395 0.0634 1.0000 Uiso . . . . . . .
H741 H 0.3873 0.3971 0.0174 0.0608 1.0000 Uiso . . . . . . .
H641 H 0.4838 0.4141 0.1832 0.0508 1.0000 Uiso . . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.033(2) 0.0198(3) 0.0295(17) -0.0001(4) 0.0165(19) -0.0002(4)
Mn2 0.0413(18) 0.0192(2) 0.0303(15) 0.0015(4) 0.0182(17) 0.0028(4)
Mn3 0.039(2) 0.0195(3) 0.0290(17) -0.0029(4) 0.0148(19) -0.0014(5)
O1 0.041(3) 0.0186(10) 0.030(2) -0.0014(13) 0.018(2) -0.0023(14)
O11 0.034(3) 0.0250(11) 0.030(3) 0.0002(15) 0.016(2) -0.0026(16)
C11 0.032(5) 0.0335(14) 0.031(4) -0.002(2) 0.019(4) -0.004(2)
C21 0.043(6) 0.0377(18) 0.031(4) -0.006(2) 0.013(4) -0.003(3)
C31 0.060(6) 0.0636(19) 0.027(4) -0.005(3) 0.019(5) -0.002(3)
C41 0.061(6) 0.069(2) 0.030(4) 0.007(3) 0.017(5) -0.016(3)
C51 0.058(6) 0.049(2) 0.028(4) 0.008(2) 0.009(5) -0.017(3)
C61 0.040(5) 0.0357(14) 0.028(3) 0.001(2) 0.014(4) -0.010(2)
C71 0.058(6) 0.0301(14) 0.031(3) 0.0007(17) 0.017(4) -0.008(2)
N81 0.034(5) 0.0293(13) 0.028(3) -0.0024(14) 0.015(3) -0.0017(18)
O91 0.056(4) 0.0203(10) 0.032(2) -0.0032(16) 0.019(3) 0.0024(18)
O12 0.037(4) 0.0260(10) 0.032(3) 0.0031(16) 0.013(3) 0.0027(16)
C12 0.029(5) 0.0227(15) 0.039(3) 0.003(2) 0.009(3) 0.000(2)
C22 0.061(5) 0.0271(16) 0.050(4) 0.016(2) 0.015(4) 0.009(3)
C32 0.059(6) 0.0329(19) 0.065(4) 0.019(3) 0.007(4) 0.016(3)
C42 0.058(6) 0.040(2) 0.076(4) 0.002(3) 0.010(4) 0.025(3)
C52 0.049(6) 0.033(2) 0.057(4) -0.008(3) 0.009(4) 0.012(3)
C62 0.032(5) 0.0201(16) 0.042(3) -0.004(2) 0.008(3) -0.002(2)
C72 0.036(4) 0.0218(15) 0.037(3) -0.0016(19) 0.016(3) 0.000(2)
N82 0.036(4) 0.0205(12) 0.033(3) -0.0008(17) 0.016(3) 0.0000(18)
O92 0.037(3) 0.0246(12) 0.034(3) 0.0002(16) 0.015(3) -0.0010(17)
C102 0.052(6) 0.0314(18) 0.041(3) -0.009(2) 0.010(4) 0.007(3)
C112 0.062(6) 0.074(3) 0.050(5) -0.021(4) 0.027(5) 0.004(4)
O13 0.045(3) 0.0229(11) 0.037(3) -0.0073(17) 0.013(2) 0.0011(18)
C13 0.041(4) 0.0303(16) 0.035(4) -0.010(2) 0.022(3) -0.0060(19)
C23 0.044(4) 0.0322(15) 0.051(5) -0.005(2) 0.020(3) -0.007(2)
C33 0.057(4) 0.042(2) 0.042(5) -0.008(2) 0.020(3) -0.022(2)
C43 0.040(4) 0.0584(19) 0.050(5) -0.008(3) 0.013(3) -0.022(3)
C53 0.042(4) 0.0480(18) 0.040(5) -0.006(3) 0.012(3) -0.005(2)
C63 0.041(3) 0.0342(15) 0.032(4) -0.0118(19) 0.018(3) -0.0051(18)
C73 0.038(4) 0.0329(16) 0.034(3) -0.005(2) 0.017(3) 0.003(2)
N83 0.049(4) 0.0236(13) 0.029(3) -0.0014(18) 0.020(2) -0.0039(19)
O93 0.041(4) 0.0244(10) 0.029(3) 0.0034(16) 0.012(3) -0.0011(17)
C103 0.053(6) 0.037(2) 0.046(4) 0.004(3) 0.001(3) -0.001(3)
C113 0.095(7) 0.053(2) 0.019(5) 0.009(3) 0.003(5) 0.002(4)
O14 0.041(4) 0.0520(17) 0.036(3) -0.008(3) 0.018(3) -0.003(3)
O24 0.034(3) 0.0540(15) 0.045(4) -0.006(2) 0.023(3) 0.002(2)
C14 0.034(3) 0.033(2) 0.034(3) 0.000(3) 0.018(3) 0.002(3)
C24 0.033(4) 0.0314(18) 0.033(3) -0.002(3) 0.017(3) -0.002(3)
C34 0.034(4) 0.0426(19) 0.040(4) -0.003(3) 0.013(3) 0.001(3)
C44 0.030(4) 0.045(2) 0.046(3) -0.012(3) 0.013(3) -0.003(3)
C54 0.041(3) 0.0267(17) 0.038(3) 0.000(3) 0.022(3) -0.007(3)
C64 0.051(4) 0.0357(19) 0.041(3) -0.005(3) 0.027(3) -0.007(3)
C74 0.068(4) 0.046(2) 0.038(3) -0.004(3) 0.028(3) -0.001(4)
C84 0.071(4) 0.059(2) 0.030(4) -0.001(3) 0.015(3) 0.010(4)
C94 0.056(4) 0.068(3) 0.032(3) -0.002(4) 0.011(3) 0.008(4)
C104 0.042(3) 0.045(2) 0.031(3) -0.002(3) 0.016(3) 0.001(3)
C114 0.036(4) 0.046(2) 0.033(3) 0.000(3) 0.015(3) 0.002(3)
O15 0.031(4) 0.0515(18) 0.048(5) 0.002(3) 0.018(4) -0.003(2)
C25 0.030(6) 0.076(4) 0.085(9) 0.022(6) 0.013(6) -0.002(6)
C35 0.066(11) 0.075(3) 0.185(16) 0.037(6) 0.064(13) 0.028(5)
O16 0.058(5) 0.0286(11) 0.055(5) -0.0069(18) 0.038(5) -0.0086(19)
C26 0.052(9) 0.0363(18) 0.070(8) 0.004(4) 0.041(9) -0.004(4)
C36 0.057(9) 0.057(3) 0.067(9) -0.003(4) 0.039(9) -0.013(4)
O17 0.053(5) 0.0518(14) 0.066(6) -0.015(2) 0.030(6) -0.005(2)

_refine_ls_extinction_method     None
#_oxford_refine_ls_scale 1.617(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_566 2.501(4) yes
Mn1 . Mn1 2_566 3.3034(13) yes
Mn1 . O1 . 1.860(6) yes
Mn1 . O11 . 1.934(6) yes
Mn1 . N81 . 2.017(3) yes
Mn1 . O92 . 1.951(2) yes
Mn1 . O24 . 2.102(3) yes
Mn2 . O11 2_566 2.388(5) yes
Mn2 . O1 . 1.899(3) yes
Mn2 . O12 . 1.856(3) yes
Mn2 . N82 . 2.010(6) yes
Mn2 . O93 . 1.928(4) yes
Mn2 . O15 . 2.215(5) yes
Mn3 . O1 . 1.883(3) yes
Mn3 . O91 . 1.897(6) yes
Mn3 . O13 . 1.861(3) yes
Mn3 . N83 . 1.942(8) yes
Mn3 . O16 . 2.191(3) yes
Mn3 . O17 . 2.388(3) yes
O11 . C11 . 1.351(3) yes
C11 . C21 . 1.395(6) yes
C11 . C61 . 1.412(4) yes
C21 . C31 . 1.372(4) yes
C21 . H211 . 0.953 no
C31 . C41 . 1.379(5) yes
C31 . H311 . 0.951 no
C41 . C51 . 1.349(8) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.406(6) yes
C51 . H511 . 0.944 no
C61 . C71 . 1.455(8) yes
C71 . N81 . 1.280(8) yes
C71 . C101 . 1.542(6) yes
N81 . O91 . 1.389(6) yes
C101 . C111 . 1.518(8) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.949 no
C111 . H1111 . 0.950 no
C111 . H1112 . 0.947 no
C111 . H1113 . 0.951 no
C121 . C131 . 1.501(9) yes
C121 . H1211 . 0.952 no
C121 . H1212 . 0.947 no
C131 . H1311 . 0.937 no
C131 . H1312 . 0.944 no
C131 . H1313 . 0.969 no
O12 . C12 . 1.342(3) yes
C12 . C22 . 1.386(6) yes
C12 . C62 . 1.433(8) yes
C22 . C32 . 1.365(4) yes
C22 . H221 . 0.950 no
C32 . C42 . 1.373(6) yes
C32 . H321 . 0.947 no
C42 . C52 . 1.341(13) yes
C42 . H421 . 0.950 no
C52 . C62 . 1.432(7) yes
C52 . H521 . 0.953 no
C62 . C72 . 1.394(13) yes
C72 . N82 . 1.328(5) yes
C72 . C102 . 1.512(10) yes
N82 . O92 . 1.360(11) yes
C102 . C112 . 1.517(5) yes
C102 . H1021 . 0.945 no
C102 . H1022 . 0.951 no
C112 . H1121 . 0.960 no
C112 . H1122 . 0.954 no
C112 . H1123 . 0.942 no
O13 . C13 . 1.311(6) yes
C13 . C23 . 1.414(5) yes
C13 . C63 . 1.424(11) yes
C23 . C33 . 1.353(6) yes
C23 . H231 . 0.954 no
C33 . C43 . 1.360(6) yes
C33 . H331 . 0.948 no
C43 . C53 . 1.378(6) yes
C43 . H431 . 0.949 no
C53 . C63 . 1.370(16) yes
C53 . H531 . 0.946 no
C63 . C73 . 1.509(6) yes
C73 . N83 . 1.357(14) yes
C73 . C103 . 1.469(13) yes
N83 . O93 . 1.384(3) yes
C103 . C113 . 1.492(6) yes
C103 . H1031 . 0.946 no
C103 . H1032 . 0.951 no
C113 . H1131 . 0.953 no
C113 . H1132 . 0.952 no
C113 . H1133 . 0.947 no
O14 . C14 . 1.240(17) yes
O24 . C14 . 1.236(15) yes
C14 . C24 . 1.500(5) yes
C24 . C34 . 1.413(14) yes
C24 . C114 . 1.328(16) yes
C34 . C44 . 1.369(5) yes
C34 . H341 . 0.941 no
C44 . C54 . 1.387(18) yes
C44 . H441 . 0.954 no
C54 . C64 . 1.439(5) yes
C54 . C104 . 1.422(18) yes
C64 . C74 . 1.367(17) yes
C64 . H641 . 0.947 no
C74 . C84 . 1.364(17) yes
C74 . H741 . 0.951 no
C84 . C94 . 1.385(6) yes
C84 . H841 . 0.959 no
C94 . C104 . 1.322(19) yes
C94 . H941 . 0.970 no
C104 . C114 . 1.430(5) yes
C114 . H1141 . 0.954 no
O15 . C25 . 1.465(17) yes
O15 . H15 . 0.853 no
C25 . C35 . 1.406(7) yes
C25 . H251 . 0.948 no
C25 . H252 . 0.950 no
C35 . H351 . 0.961 no
C35 . H352 . 0.950 no
C35 . H353 . 0.945 no
O16 . C26 . 1.435(4) yes
O16 . H16 . 0.852 no
C26 . C36 . 1.479(17) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.946 no
C36 . H361 . 0.954 no
C36 . H362 . 0.953 no
C36 . H363 . 0.953 no
O17 . H172 . 0.849 no
O17 . H173 . 0.849 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_566 Mn1 . Mn1 2_566 36.04(6) yes
O92 2_566 Mn1 . O1 . 83.79(19) yes
Mn1 2_566 Mn1 . O1 . 84.90(9) yes
O92 2_566 Mn1 . O11 . 85.55(19) yes
Mn1 2_566 Mn1 . O11 . 86.74(11) yes
O1 . Mn1 . O11 . 169.32(15) yes
O92 2_566 Mn1 . N81 . 82.47(12) yes
Mn1 2_566 Mn1 . N81 . 118.51(11) yes
O1 . Mn1 . N81 . 89.8(2) yes
O11 . Mn1 . N81 . 88.3(2) yes
O92 2_566 Mn1 . O92 . 84.99(12) yes
Mn1 2_566 Mn1 . O92 . 48.95(10) yes
O1 . Mn1 . O92 . 89.3(2) yes
O11 . Mn1 . O92 . 90.2(2) yes
N81 . Mn1 . O92 . 167.45(16) yes
O92 2_566 Mn1 . O24 . 175.0(3) yes
Mn1 2_566 Mn1 . O24 . 144.45(8) yes
O1 . Mn1 . O24 . 101.1(2) yes
O11 . Mn1 . O24 . 89.5(2) yes
N81 . Mn1 . O24 . 96.67(12) yes
O92 . Mn1 . O24 . 95.78(12) yes
O11 2_566 Mn2 . O1 . 89.45(16) yes
O11 2_566 Mn2 . O12 . 88.03(15) yes
O1 . Mn2 . O12 . 174.7(2) yes
O11 2_566 Mn2 . N82 . 81.78(19) yes
O1 . Mn2 . N82 . 86.33(19) yes
O12 . Mn2 . N82 . 88.64(18) yes
O11 2_566 Mn2 . O93 . 96.99(15) yes
O1 . Mn2 . O93 . 92.20(15) yes
O12 . Mn2 . O93 . 92.79(16) yes
N82 . Mn2 . O93 . 178.1(2) yes
O11 2_566 Mn2 . O15 . 172.01(19) yes
O1 . Mn2 . O15 . 90.20(17) yes
O12 . Mn2 . O15 . 91.64(17) yes
N82 . Mn2 . O15 . 90.2(2) yes
O93 . Mn2 . O15 . 91.0(2) yes
O1 . Mn3 . O91 . 92.38(19) yes
O1 . Mn3 . O13 . 175.46(15) yes
O91 . Mn3 . O13 . 90.9(2) yes
O1 . Mn3 . N83 . 88.5(2) yes
O91 . Mn3 . N83 . 171.95(17) yes
O13 . Mn3 . N83 . 87.8(2) yes
O1 . Mn3 . O16 . 89.99(11) yes
O91 . Mn3 . O16 . 95.25(16) yes
O13 . Mn3 . O16 . 92.79(14) yes
N83 . Mn3 . O16 . 92.8(2) yes
O1 . Mn3 . O17 . 85.17(11) yes
O91 . Mn3 . O17 . 90.98(19) yes
O13 . Mn3 . O17 . 91.68(13) yes
N83 . Mn3 . O17 . 81.1(2) yes
O16 . Mn3 . O17 . 172.27(14) yes
Mn2 . O1 . Mn3 . 118.0(3) yes
Mn2 . O1 . Mn1 . 122.09(16) yes
Mn3 . O1 . Mn1 . 119.17(19) yes
Mn2 2_566 O11 . Mn1 . 116.89(10) yes
Mn2 2_566 O11 . C11 . 115.6(3) yes
Mn1 . O11 . C11 . 115.6(3) yes
O11 . C11 . C21 . 118.13(9) yes
O11 . C11 . C61 . 122.4(3) yes
C21 . C11 . C61 . 119.2(3) yes
C11 . C21 . C31 . 120.76(9) yes
C11 . C21 . H211 . 119.5 no
C31 . C21 . H211 . 119.8 no
C21 . C31 . C41 . 120.16(9) yes
C21 . C31 . H311 . 119.8 no
C41 . C31 . H311 . 120.1 no
C31 . C41 . C51 . 120.0(2) yes
C31 . C41 . H411 . 119.9 no
C51 . C41 . H411 . 120.2 no
C41 . C51 . C61 . 122.3(4) yes
C41 . C51 . H511 . 118.5 no
C61 . C51 . H511 . 119.2 no
C11 . C61 . C51 . 117.5(5) yes
C11 . C61 . C71 . 123.5(4) yes
C51 . C61 . C71 . 119.0(4) yes
C61 . C71 . N81 . 119.3(3) yes
C61 . C71 . C101 . 120.4(6) yes
N81 . C71 . C101 . 119.2(5) yes
Mn1 . N81 . C71 . 127.1(4) yes
Mn1 . N81 . O91 . 115.5(3) yes
C71 . N81 . O91 . 117.2(3) yes
N81 . O91 . Mn3 . 115.9(3) yes
C71 . C101 . C111 . 109.8(5) yes
C71 . C101 . H1011 . 109.4 no
C111 . C101 . H1011 . 109.4 no
C71 . C101 . H1012 . 109.0 no
C111 . C101 . H1012 . 109.6 no
H1011 . C101 . H1012 . 109.6 no
C101 . C111 . H1111 . 109.2 no
C101 . C111 . H1112 . 109.5 no
H1111 . C111 . H1112 . 109.8 no
C101 . C111 . H1113 . 109.2 no
H1111 . C111 . H1113 . 109.4 no
H1112 . C111 . H1113 . 109.7 no
C71 . C121 . C131 . 105.8(7) yes
C71 . C121 . H1211 . 110.6 no
C131 . C121 . H1211 . 109.6 no
C71 . C121 . H1212 . 110.3 no
C131 . C121 . H1212 . 110.9 no
H1211 . C121 . H1212 . 109.5 no
C121 . C131 . H1311 . 110.2 no
C121 . C131 . H1312 . 109.9 no
H1311 . C131 . H1312 . 111.1 no
C121 . C131 . H1313 . 108.2 no
H1311 . C131 . H1313 . 108.9 no
H1312 . C131 . H1313 . 108.4 no
Mn2 . O12 . C12 . 122.90(15) yes
O12 . C12 . C22 . 118.01(9) yes
O12 . C12 . C62 . 121.5(4) yes
C22 . C12 . C62 . 120.5(4) yes
C12 . C22 . C32 . 120.83(9) yes
C12 . C22 . H221 . 119.4 no
C32 . C22 . H221 . 119.8 no
C22 . C32 . C42 . 120.22(9) yes
C22 . C32 . H321 . 119.8 no
C42 . C32 . H321 . 119.9 no
C32 . C42 . C52 . 120.6(3) yes
C32 . C42 . H421 . 119.7 no
C52 . C42 . H421 . 119.7 no
C42 . C52 . C62 . 122.7(7) yes
C42 . C52 . H521 . 119.3 no
C62 . C52 . H521 . 118.0 no
C12 . C62 . C52 . 114.9(8) yes
C12 . C62 . C72 . 124.7(4) yes
C52 . C62 . C72 . 120.4(6) yes
C62 . C72 . N82 . 121.0(7) yes
C62 . C72 . C102 . 121.6(4) yes
N82 . C72 . C102 . 117.3(7) yes
Mn2 . N82 . C72 . 123.9(7) yes
Mn2 . N82 . O92 . 115.4(2) yes
C72 . N82 . O92 . 120.7(7) yes
N82 . O92 . Mn1 . 115.1(5) yes
N82 . O92 . Mn1 2_566 106.0(2) yes
Mn1 . O92 . Mn1 2_566 95.01(12) yes
C72 . C102 . C112 . 109.4(6) yes
C72 . C102 . H1021 . 109.0 no
C112 . C102 . H1021 . 110.2 no
C72 . C102 . H1022 . 109.1 no
C112 . C102 . H1022 . 109.3 no
H1021 . C102 . H1022 . 109.8 no
C102 . C112 . H1121 . 109.1 no
C102 . C112 . H1122 . 109.6 no
H1121 . C112 . H1122 . 108.3 no
C102 . C112 . H1123 . 110.6 no
H1121 . C112 . H1123 . 109.3 no
H1122 . C112 . H1123 . 109.8 no
Mn3 . O13 . C13 . 124.1(3) yes
O13 . C13 . C23 . 117.96(9) yes
O13 . C13 . C63 . 124.3(4) yes
C23 . C13 . C63 . 117.8(4) yes
C13 . C23 . C33 . 120.86(9) yes
C13 . C23 . H231 . 119.1 no
C33 . C23 . H231 . 120.1 no
C23 . C33 . C43 . 120.30(9) yes
C23 . C33 . H331 . 119.5 no
C43 . C33 . H331 . 120.2 no
C33 . C43 . C53 . 121.1(6) yes
C33 . C43 . H431 . 119.3 no
C53 . C43 . H431 . 119.6 no
C43 . C53 . C63 . 120.5(10) yes
C43 . C53 . H531 . 120.1 no
C63 . C53 . H531 . 119.4 no
C13 . C63 . C53 . 119.2(5) yes
C13 . C63 . C73 . 119.8(9) yes
C53 . C63 . C73 . 121.0(10) yes
C63 . C73 . N83 . 117.6(9) yes
C63 . C73 . C103 . 119.4(9) yes
N83 . C73 . C103 . 122.4(5) yes
C73 . N83 . Mn3 . 128.6(3) yes
C73 . N83 . O93 . 113.0(7) yes
Mn3 . N83 . O93 . 118.3(6) yes
N83 . O93 . Mn2 . 112.0(3) yes
C73 . C103 . C113 . 112.5(6) yes
C73 . C103 . H1031 . 108.3 no
C113 . C103 . H1031 . 109.6 no
C73 . C103 . H1032 . 107.7 no
C113 . C103 . H1032 . 109.0 no
H1031 . C103 . H1032 . 109.7 no
C103 . C113 . H1131 . 109.1 no
C103 . C113 . H1132 . 109.5 no
H1131 . C113 . H1132 . 109.0 no
C103 . C113 . H1133 . 110.1 no
H1131 . C113 . H1133 . 109.5 no
H1132 . C113 . H1133 . 109.6 no
Mn1 . O24 . C14 . 141.5(7) yes
O14 . C14 . O24 . 125.1(5) yes
O14 . C14 . C24 . 117.8(11) yes
O24 . C14 . C24 . 117.1(11) yes
C14 . C24 . C34 . 119.4(10) yes
C14 . C24 . C114 . 121.3(10) yes
C34 . C24 . C114 . 119.3(5) yes
C24 . C34 . C44 . 121.3(10) yes
C24 . C34 . H341 . 119.0 no
C44 . C34 . H341 . 119.7 no
C34 . C44 . C54 . 119.9(10) yes
C34 . C44 . H441 . 119.9 no
C54 . C44 . H441 . 120.3 no
C44 . C54 . C64 . 121.5(10) yes
C44 . C54 . C104 . 119.9(5) yes
C64 . C54 . C104 . 118.6(11) yes
C54 . C64 . C74 . 119.3(10) yes
C54 . C64 . H641 . 120.5 no
C74 . C64 . H641 . 120.3 no
C64 . C74 . C84 . 121.7(5) yes
C64 . C74 . H741 . 118.4 no
C84 . C74 . H741 . 119.9 no
C74 . C84 . C94 . 117.3(11) yes
C74 . C84 . H841 . 120.8 no
C94 . C84 . H841 . 122.0 no
C84 . C94 . C104 . 125.8(12) yes
C84 . C94 . H941 . 115.8 no
C104 . C94 . H941 . 118.3 no
C54 . C104 . C94 . 117.3(5) yes
C54 . C104 . C114 . 117.5(11) yes
C94 . C104 . C114 . 125.2(12) yes
C104 . C114 . C24 . 122.0(10) yes
C104 . C114 . H1141 . 119.2 no
C24 . C114 . H1141 . 118.8 no
Mn2 . O15 . C25 . 131.5(4) yes
Mn2 . O15 . H15 . 111.2 no
C25 . O15 . H15 . 116.4 no
O15 . C25 . C35 . 109.4(11) yes
O15 . C25 . H251 . 109.3 no
C35 . C25 . H251 . 109.9 no
O15 . C25 . H252 . 109.2 no
C35 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.6 no
C25 . C35 . H351 . 109.1 no
C25 . C35 . H352 . 109.9 no
H351 . C35 . H352 . 108.6 no
C25 . C35 . H353 . 110.3 no
H351 . C35 . H353 . 109.0 no
H352 . C35 . H353 . 109.9 no
Mn3 . O16 . C26 . 126.0(3) yes
Mn3 . O16 . H16 . 115.4 no
C26 . O16 . H16 . 109.9 no
O16 . C26 . C36 . 110.0(8) yes
O16 . C26 . H261 . 109.1 no
C36 . C26 . H261 . 109.1 no
O16 . C26 . H262 . 109.5 no
C36 . C26 . H262 . 109.3 no
H261 . C26 . H262 . 109.8 no
C26 . C36 . H361 . 110.0 no
C26 . C36 . H362 . 110.2 no
H361 . C36 . H362 . 108.9 no
C26 . C36 . H363 . 110.0 no
H361 . C36 . H363 . 108.9 no
H362 . C36 . H363 . 108.9 no
Mn3 . O17 . H172 . 119.9 no
Mn3 . O17 . H173 . 119.9 no
H172 . O17 . H173 . 120.2 no

# Attachment 'mneb03.cif'

data_mneb03
_database_code_depnum_ccdc_archive 'CCDC 719571'

#1.5 GPa data set.

_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86

#_oxford_structure_analysis_title 'mneb03 in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Synthesis by L. Jones'

_publ_section_exptl_refinement   
;
H atoms placed geometrically after each cycle on carbon.
The napht group has been refined as rigid body: the H atoms belonging to this
group have been placed geometrically and then inserted in the rigid body.
Those attached to O were located from H-bonding considerations
and allowed to ride on their parent O-atoms.

Checkcif output:

022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.45
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 11.72 Deg.
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.49
088_ALERT_3_A Poor Data / Parameter Ratio .................... 4.42
020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.17
023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 15.41 Deg.
201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 4
911_ALERT_3_B # Missing FCF Refl Between THmin & STh/L= 0.558 3157
913_ALERT_3_B # Missing Very Strong Reflections in FCF ....... 127

These alerts all derive from shading of reciprocal space by the pressure cell,
and they are unavoidable in high pressure crystal structure determinations.

410_ALERT_2_A Short Intra H...H Contact H511 .. H1212 .. 1.55 Ang.
411_ALERT_2_B Short Inter H...H Contact H341 .. H341 .. 2.07 Ang.
413_ALERT_2_C Short Inter XH3 .. XHn H411 .. H1312 .. 2.14 Ang.

These are contacts between CH3 and aromatic CH groups. These
contacts can not be avoided unless the methyl groups adopt non-staggered
geometry.

415_ALERT_2_B Short Inter D-H..H-X H171 .. H1212 .. 1.94 Ang.
415_ALERT_2_B Short Inter D-H..H-X H171 .. H1311 .. 2.06 Ang.
420_ALERT_2_B D-H Without Acceptor O17 - H171 ... ?
415_ALERT_2_C Short Inter D-H..H-X H1012 .. H171 .. 2.13 Ang.

H-atoms on water molecules have been positioned purely geometrically because
no suitable acceptors were found at reasonable dinstances

432_ALERT_2_C Short Inter X...Y Contact O13 .. C51 .. 2.95 Ang.

These are contacts between aromatic C atoms and phenolic oxygens. These
contacts can not be avoided and are consequence of the reduction of the voids
between the molecules caused by the pressure.

910_ALERT_3_A # Missing FCF Reflections Below Th(Min) ........ 31

Very strong reflections overload the detector pixels with synchrotron
radiation.

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
241_ALERT_2_A Check High Ueq as Compared to Neighbors for C25
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for O15
232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn2 -- O11_a .. 7.10 su
301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
335_ALERT_2_C Large Benzene C-C Range ....... C54 -C104 0.25 Ang.
341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 23
720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 21
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C12
796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O12

No action here.

732_ALERT_1_A Angle Calc 119.4(8), Rep 119.45(9) ...... 8.89 su-Ra
C11 -C21 -C31 1.555 1.555 1.555
732_ALERT_1_A Angle Calc 121.1(13), Rep 121.13(9) ...... 9.90 su-Ra
C21 -C31 -C41 1.555 1.555 1.555
731_ALERT_1_B Bond Calc 1.438(19), Rep 1.438(4) ...... 4.75 su-Ra
C25 -C35 1.555 1.555

.. + Numerous similar alerts.

The use of restraints in the refinement mean that off diagonal terms in the
variance-covariance matrix are significant, and the diagonal approximation
used in Platon/Checkcif can be badly in error.

860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 794

List 16 from Crystals attached here:

#LIST 16
SAME 0.01 O(11) UNTIL C(111) AND O(12) UNTIL C(112) AND O(13) UNTIL C(113)
DIST 1.51, 0.01 = C(71) TO C(101) , C(71) TO C(121), C(101) TO C(111)
CONT C(121) TO C(131), O(15) TO C(25), C(73) TO C(103)
DIST 1.45, 0.005 = C(24) TO C(14), C(26) TO C(36), C(25) TO C(35)
DIST 1.34, 0.007 = C(54) TO C(104), C(24) TO C(114), C(94) TO C(104)
ANGLE 109, 1 = O(15) TO C(25) TO C(35)
ANGLE 109, 1 = C(111) TO C(101) TO C(71)
ANGLE 109, 1 = C(131) TO C(121) TO C(71)
DEFINE AVU = 0.333*(C(35,U[11])+ C(35,U[22])
CONT + C(35,U[33]))
RESTRAIN 0, 0.001 = C(35,U[11]) - AVU
RESTRAIN 0, 0.001 = C(35,U[22]) - AVU
RESTRAIN 0, 0.001 = C(35,U[33]) - AVU
DEFINE AVW = 0.333*(C(36,U[11])+ C(36,U[22])
CONT + C(36,U[33]))
RESTRAIN 0, 0.01 = C(36,U[11]) - AVW
RESTRAIN 0, 0.01 = C(36,U[22]) - AVW
RESTRAIN 0, 0.01 = C(36,U[33]) - AVW
DEFINE AVV = 0.333*(O(15,U[11])+ O(15,U[22])
CONT + O(15,U[33]))
RESTRAIN 0, 0.001 = O(15,U[11]) - AVV
RESTRAIN 0, 0.001 = O(15,U[22]) - AVV
RESTRAIN 0, 0.001 = O(15,U[33]) - AVV
DEFINE AVX = 0.333*(C(26,U[11])+ C(26,U[22])
CONT + C(26,U[33]))
RESTRAIN 0, 0.01 = C(26,U[11]) - AVX
RESTRAIN 0, 0.01 = C(26,U[22]) - AVX
RESTRAIN 0, 0.01 = C(26,U[33]) - AVX
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(1) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(11) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = N(81) TO O(1)
VIBR .0, 0.00500 = N(81) TO O(11)
VIBR .0, 0.00500 = O(92) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(92) TO O(1)
VIBR .0, 0.00500 = O(92) TO O(11)
VIBR .0, 0.00500 = O(92) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92,-1,1,0,1,1)
VIBR .0, 0.00500 = O(24) TO O(1)
VIBR .0, 0.00500 = O(24) TO O(11)
VIBR .0, 0.00500 = O(24) TO N(81)
VIBR .0, 0.00500 = O(24) TO O(92)
VIBR .0, 0.00500 = O(1) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(12) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = N(82) TO O(1)
VIBR .0, 0.00500 = N(82) TO O(12)
VIBR .0, 0.00500 = O(93) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(93) TO O(1)
VIBR .0, 0.00500 = O(93) TO O(12)
VIBR .0, 0.00500 = O(93) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(11,-1,1,0,1,1)
VIBR .0, 0.00500 = O(15) TO O(1)
VIBR .0, 0.00500 = O(15) TO O(12)
VIBR .0, 0.00500 = O(15) TO N(82)
VIBR .0, 0.00500 = O(15) TO O(93)
VIBR .0, 0.00500 = O(91) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(1)
VIBR .0, 0.00500 = O(13) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(1)
VIBR .0, 0.00500 = N(83) TO O(91)
VIBR .0, 0.00500 = N(83) TO O(13)
VIBR .0, 0.00500 = O(16) TO O(1)
VIBR .0, 0.00500 = O(16) TO O(91)
VIBR .0, 0.00500 = O(16) TO O(13)
VIBR .0, 0.00500 = O(16) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(1)
VIBR .0, 0.00500 = O(17) TO O(91)
VIBR .0, 0.00500 = O(17) TO O(13)
VIBR .0, 0.00500 = O(17) TO N(83)
VIBR .0, 0.00500 = O(17) TO O(16)
VIBR .0, 0.00200 = O(11) TO C(11)
VIBR .0, 0.00200 = C(11) TO C(21)
VIBR .0, 0.00200 = C(11) TO C(61)
VIBR .0, 0.00500 = C(21) TO O(11)
VIBR .0, 0.00500 = C(61) TO O(11)
VIBR .0, 0.00500 = C(61) TO C(21)
VIBR .0, 0.00200 = C(21) TO C(31)
VIBR .0, 0.00500 = C(31) TO C(11)
VIBR .0, 0.00200 = C(31) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(21)
VIBR .0, 0.00200 = C(41) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(31)
VIBR .0, 0.00200 = C(51) TO C(61)
VIBR .0, 0.00500 = C(61) TO C(41)
VIBR .0, 0.00200 = C(61) TO C(71)
VIBR .0, 0.00500 = C(51) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(11)
VIBR .0, 0.00500 = C(71) TO C(51)
VIBR .0, 0.00200 = C(71) TO N(81)
VIBR .0, 0.00200 = C(71) TO C(101)
VIBR .0, 0.00500 = N(81) TO C(61)
VIBR .0, 0.00500 = C(101) TO C(61)
VIBR .0, 0.00500 = C(101) TO N(81)
VIBR .0, 0.00200 = N(81) TO O(91)
VIBR .0, 0.00500 = O(91) TO C(71)
VIBR .0, 0.00200 = C(101) TO C(111)
VIBR .0, 0.00500 = C(111) TO C(71)
VIBR .0, 0.00200 = C(121) TO C(131)
VIBR .0, 0.00500 = C(131) TO C(71)
VIBR .0, 0.00200 = O(12) TO C(12)
VIBR .0, 0.00200 = C(12) TO C(22)
VIBR .0, 0.00200 = C(12) TO C(62)
VIBR .0, 0.00500 = C(22) TO O(12)
VIBR .0, 0.00500 = C(62) TO O(12)
VIBR .0, 0.00500 = C(62) TO C(22)
VIBR .0, 0.00200 = C(22) TO C(32)
VIBR .0, 0.00500 = C(32) TO C(12)
VIBR .0, 0.00200 = C(32) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(22)
VIBR .0, 0.00200 = C(42) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(32)
VIBR .0, 0.00200 = C(52) TO C(62)
VIBR .0, 0.00500 = C(62) TO C(42)
VIBR .0, 0.00200 = C(62) TO C(72)
VIBR .0, 0.00500 = C(52) TO C(12)
VIBR .0, 0.00500 = C(72) TO C(12)
VIBR .0, 0.00500 = C(72) TO C(52)
VIBR .0, 0.00200 = C(72) TO N(82)
VIBR .0, 0.00200 = C(72) TO C(102)
VIBR .0, 0.00500 = N(82) TO C(62)
VIBR .0, 0.00500 = C(102) TO C(62)
VIBR .0, 0.00500 = C(102) TO N(82)
VIBR .0, 0.00200 = N(82) TO O(92)
VIBR .0, 0.00500 = O(92) TO C(72)
VIBR .0, 0.00200 = C(102) TO C(112)
VIBR .0, 0.00500 = C(112) TO C(72)
VIBR .0, 0.00200 = O(13) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(23)
VIBR .0, 0.00200 = C(13) TO C(63)
VIBR .0, 0.00500 = C(23) TO O(13)
VIBR .0, 0.00500 = C(63) TO O(13)
VIBR .0, 0.00500 = C(63) TO C(23)
VIBR .0, 0.00200 = C(23) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(13)
VIBR .0, 0.00200 = C(33) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(23)
VIBR .0, 0.00200 = C(43) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(33)
VIBR .0, 0.00200 = C(53) TO C(63)
VIBR .0, 0.00500 = C(63) TO C(43)
VIBR .0, 0.00200 = C(63) TO C(73)
VIBR .0, 0.00500 = C(13) TO C(53)
VIBR .0, 0.00500 = C(73) TO C(53)
VIBR .0, 0.00500 = C(73) TO C(13)
VIBR .0, 0.00200 = C(73) TO N(83)
VIBR .0, 0.00200 = C(73) TO C(103)
VIBR .0, 0.00500 = N(83) TO C(63)
VIBR .0, 0.00500 = C(103) TO C(63)
VIBR .0, 0.00500 = C(103) TO N(83)
VIBR .0, 0.00200 = N(83) TO O(93)
VIBR .0, 0.00500 = O(93) TO C(73)
VIBR .0, 0.00200 = C(103) TO C(113)
VIBR .0, 0.00500 = C(113) TO C(73)
VIBR .0, 0.00200 = O(14) TO C(14)
VIBR .0, 0.00200 = O(24) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(24)
VIBR .0, 0.00500 = O(14) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(24)
VIBR .0, 0.00500 = C(24) TO O(14)
VIBR .0, 0.00200 = O(16) TO C(26)
VIBR .0, 0.00200 = C(26) TO C(36)
VIBR .0, 0.00500 = C(36) TO O(16)
VIBR .0, 0.00400 = C(35) TO O(15)
VIBR .0, 0.00200 = C(24) TO C(34)
VIBR .0, 0.00200 = C(24) TO C(114)
VIBR .0, 0.00500 = C(34) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(14)
VIBR .0, 0.00500 = C(114) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(24)
VIBR .0, 0.00200 = C(44) TO C(54)
VIBR .0, 0.00500 = C(54) TO C(34)
VIBR .0, 0.00200 = C(114) TO C(104)
VIBR .0, 0.00500 = C(104) TO C(24)
VIBR .0, 0.00200 = C(54) TO C(104)
VIBR .0, 0.00200 = C(54) TO C(64)
VIBR .0, 0.00500 = C(104) TO C(44)
VIBR .0, 0.00500 = C(64) TO C(44)
VIBR .0, 0.00500 = C(64) TO C(104)
VIBR .0, 0.00200 = C(104) TO C(94)
VIBR .0, 0.00500 = C(54) TO C(114)
VIBR .0, 0.00500 = C(94) TO C(114)
VIBR .0, 0.00500 = C(94) TO C(54)
VIBR .0, 0.00200 = C(94) TO C(84)
VIBR .0, 0.00500 = C(84) TO C(104)
VIBR .0, 0.00200 = C(84) TO C(74)
VIBR .0, 0.00500 = C(74) TO C(94)
VIBR .0, 0.00200 = C(74) TO C(64)
VIBR .0, 0.00500 = C(64) TO C(84)
VIBR .0, 0.00500 = C(74) TO C(54)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(11) TO C(11)
U(IJ) .0, 0.04000 = C(11) TO C(21)
U(IJ) .0, 0.04000 = C(11) TO C(61)
U(IJ) .0, 0.04000 = C(21) TO C(31)
U(IJ) .0, 0.04000 = C(31) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(61)
U(IJ) .0, 0.04000 = C(61) TO C(71)
U(IJ) .0, 0.04000 = C(71) TO N(81)
U(IJ) .0, 0.04000 = C(71) TO C(101)
U(IJ) .0, 0.04000 = N(81) TO O(91)
U(IJ) .0, 0.08000 = C(101) TO C(111)
U(IJ) .0, 0.08000 = C(121) TO C(131)
U(IJ) .0, 0.04000 = O(12) TO C(12)
U(IJ) .0, 0.04000 = C(12) TO C(22)
U(IJ) .0, 0.04000 = C(12) TO C(62)
U(IJ) .0, 0.04000 = C(22) TO C(32)
U(IJ) .0, 0.04000 = C(32) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(62)
U(IJ) .0, 0.04000 = C(62) TO C(72)
U(IJ) .0, 0.04000 = C(72) TO N(82)
U(IJ) .0, 0.04000 = C(72) TO C(102)
U(IJ) .0, 0.04000 = N(82) TO O(92)
U(IJ) .0, 0.08000 = C(102) TO C(112)
U(IJ) .0, 0.04000 = O(13) TO C(13)
U(IJ) .0, 0.04000 = C(13) TO C(23)
U(IJ) .0, 0.04000 = C(13) TO C(63)
U(IJ) .0, 0.04000 = C(23) TO C(33)
U(IJ) .0, 0.04000 = C(33) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(63)
U(IJ) .0, 0.04000 = C(63) TO C(73)
U(IJ) .0, 0.04000 = C(73) TO N(83)
U(IJ) .0, 0.04000 = C(73) TO C(103)
U(IJ) .0, 0.04000 = N(83) TO O(93)
U(IJ) .0, 0.08000 = C(103) TO C(113)
U(IJ) .0, 0.08000 = O(14) TO C(14)
U(IJ) .0, 0.04000 = O(24) TO C(14)
U(IJ) .0, 0.04000 = C(14) TO C(24)
U(IJ) .0, 0.04000 = O(16) TO C(26)
U(IJ) .0, 0.08000 = C(26) TO C(36)
U(IJ) .0, 0.04000 = C(24) TO C(34)
U(IJ) .0, 0.04000 = C(24) TO C(114)
U(IJ) .0, 0.04000 = C(34) TO C(44)
U(IJ) .0, 0.04000 = C(44) TO C(54)
U(IJ) .0, 0.04000 = C(114) TO C(104)
U(IJ) .0, 0.04000 = C(54) TO C(104)
U(IJ) .0, 0.04000 = C(54) TO C(64)
U(IJ) .0, 0.04000 = C(104) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(84)
U(IJ) .0, 0.04000 = C(84) TO C(74)
U(IJ) .0, 0.04000 = C(74) TO C(64)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
RESTRAIN 0.0218,0.01 = O(11,U[11])
RESTRAIN 0.0280,0.01 = O(11,U[22])
RESTRAIN 0.0362,0.01 = O(11,U[33])
RESTRAIN -0.0005,0.01 = O(11,U[23])
RESTRAIN 0.0076,0.01 = O(11,U[13])
RESTRAIN 0.0035,0.01 = O(11,U[12])
RESTRAIN 0.0295,0.01 = C(11,U[11])
RESTRAIN 0.0329,0.01 = C(11,U[22])
RESTRAIN 0.0340,0.01 = C(11,U[33])
RESTRAIN -0.0018,0.01 = C(11,U[23])
RESTRAIN 0.0100,0.01 = C(11,U[13])
RESTRAIN 0.0015,0.01 = C(11,U[12])
RESTRAIN 0.0455,0.01 = C(21,U[11])
RESTRAIN 0.0410,0.01 = C(21,U[22])
RESTRAIN 0.0372,0.01 = C(21,U[33])
RESTRAIN -0.0064,0.01 = C(21,U[23])
RESTRAIN 0.0144,0.01 = C(21,U[13])
RESTRAIN -0.0008,0.01 = C(21,U[12])
RESTRAIN 0.0590,0.01 = C(31,U[11])
RESTRAIN 0.0516,0.01 = C(31,U[22])
RESTRAIN 0.0370,0.01 = C(31,U[33])
RESTRAIN -0.0059,0.01 = C(31,U[23])
RESTRAIN 0.0202,0.01 = C(31,U[13])
RESTRAIN -0.0020,0.01 = C(31,U[12])
RESTRAIN 0.0511,0.01 = C(41,U[11])
RESTRAIN 0.0505,0.01 = C(41,U[22])
RESTRAIN 0.0348,0.01 = C(41,U[33])
RESTRAIN 0.0004,0.01 = C(41,U[23])
RESTRAIN 0.0182,0.01 = C(41,U[13])
RESTRAIN -0.0015,0.01 = C(41,U[12])
RESTRAIN 0.0367,0.01 = C(51,U[11])
RESTRAIN 0.0401,0.01 = C(51,U[22])
RESTRAIN 0.0338,0.01 = C(51,U[33])
RESTRAIN 0.0028,0.01 = C(51,U[23])
RESTRAIN 0.0138,0.01 = C(51,U[13])
RESTRAIN -0.0004,0.01 = C(51,U[12])
RESTRAIN 0.0281,0.01 = C(61,U[11])
RESTRAIN 0.0328,0.01 = C(61,U[22])
RESTRAIN 0.0323,0.01 = C(61,U[33])
RESTRAIN 0.0011,0.01 = C(61,U[23])
RESTRAIN 0.0104,0.01 = C(61,U[13])
RESTRAIN 0.0011,0.01 = C(61,U[12])
RESTRAIN 0.0251,0.01 = C(71,U[11])
RESTRAIN 0.0285,0.01 = C(71,U[22])
RESTRAIN 0.0323,0.01 = C(71,U[33])
RESTRAIN 0.0020,0.01 = C(71,U[23])
RESTRAIN 0.0097,0.01 = C(71,U[13])
RESTRAIN 0.0010,0.01 = C(71,U[12])
RESTRAIN 0.0218,0.01 = N(81,U[11])
RESTRAIN 0.0280,0.01 = N(81,U[22])
RESTRAIN 0.0319,0.01 = N(81,U[33])
RESTRAIN 0.0016,0.01 = N(81,U[23])
RESTRAIN 0.0084,0.01 = N(81,U[13])
RESTRAIN 0.0015,0.01 = N(81,U[12])
RESTRAIN 0.0298,0.01 = O(91,U[11])
RESTRAIN 0.0296,0.01 = O(91,U[22])
RESTRAIN 0.0323,0.01 = O(91,U[33])
RESTRAIN 0.0005,0.01 = O(91,U[23])
RESTRAIN 0.0098,0.01 = O(91,U[13])
RESTRAIN -0.0005,0.01 = O(91,U[12])
RESTRAIN 0.0327,0.01 = C(101,U[11])
RESTRAIN 0.0272,0.01 = C(101,U[22])
RESTRAIN 0.0371,0.01 = C(101,U[33])
RESTRAIN 0.0039,0.01 = C(101,U[23])
RESTRAIN 0.0131,0.01 = C(101,U[13])
RESTRAIN 0.0010,0.01 = C(101,U[12])
RESTRAIN 0.0394,0.01 = C(111,U[11])
RESTRAIN 0.0302,0.01 = C(111,U[22])
RESTRAIN 0.0415,0.01 = C(111,U[33])
RESTRAIN 0.0022,0.01 = C(111,U[23])
RESTRAIN 0.0146,0.01 = C(111,U[13])
RESTRAIN -0.0045,0.01 = C(111,U[12])
RESTRAIN 0.0289,0.01 = O(12,U[11])
RESTRAIN 0.0347,0.01 = O(12,U[22])
RESTRAIN 0.0387,0.01 = O(12,U[33])
RESTRAIN 0.0001,0.01 = O(12,U[23])
RESTRAIN 0.0092,0.01 = O(12,U[13])
RESTRAIN -0.0117,0.01 = O(12,U[12])
RESTRAIN 0.0339,0.01 = C(12,U[11])
RESTRAIN 0.0385,0.01 = C(12,U[22])
RESTRAIN 0.0448,0.01 = C(12,U[33])
RESTRAIN 0.0019,0.01 = C(12,U[23])
RESTRAIN 0.0132,0.01 = C(12,U[13])
RESTRAIN -0.0070,0.01 = C(12,U[12])
RESTRAIN 0.0443,0.01 = C(22,U[11])
RESTRAIN 0.0446,0.01 = C(22,U[22])
RESTRAIN 0.0503,0.01 = C(22,U[33])
RESTRAIN 0.0059,0.01 = C(22,U[23])
RESTRAIN 0.0134,0.01 = C(22,U[13])
RESTRAIN 0.0004,0.01 = C(22,U[12])
RESTRAIN 0.0601,0.01 = C(32,U[11])
RESTRAIN 0.0548,0.01 = C(32,U[22])
RESTRAIN 0.0625,0.01 = C(32,U[33])
RESTRAIN 0.0067,0.01 = C(32,U[23])
RESTRAIN 0.0167,0.01 = C(32,U[13])
RESTRAIN 0.0138,0.01 = C(32,U[12])
RESTRAIN 0.0656,0.01 = C(42,U[11])
RESTRAIN 0.0622,0.01 = C(42,U[22])
RESTRAIN 0.0675,0.01 = C(42,U[33])
RESTRAIN 0.0020,0.01 = C(42,U[23])
RESTRAIN 0.0219,0.01 = C(42,U[13])
RESTRAIN 0.0197,0.01 = C(42,U[12])
RESTRAIN 0.0570,0.01 = C(52,U[11])
RESTRAIN 0.0584,0.01 = C(52,U[22])
RESTRAIN 0.0596,0.01 = C(52,U[33])
RESTRAIN -0.0011,0.01 = C(52,U[23])
RESTRAIN 0.0234,0.01 = C(52,U[13])
RESTRAIN 0.0109,0.01 = C(52,U[12])
RESTRAIN 0.0403,0.01 = C(62,U[11])
RESTRAIN 0.0439,0.01 = C(62,U[22])
RESTRAIN 0.0485,0.01 = C(62,U[33])
RESTRAIN -0.0003,0.01 = C(62,U[23])
RESTRAIN 0.0179,0.01 = C(62,U[13])
RESTRAIN -0.0032,0.01 = C(62,U[12])
RESTRAIN 0.0414,0.01 = C(72,U[11])
RESTRAIN 0.0422,0.01 = C(72,U[22])
RESTRAIN 0.0433,0.01 = C(72,U[33])
RESTRAIN -0.0026,0.01 = C(72,U[23])
RESTRAIN 0.0174,0.01 = C(72,U[13])
RESTRAIN -0.0071,0.01 = C(72,U[12])
RESTRAIN 0.0358,0.01 = N(82,U[11])
RESTRAIN 0.0367,0.01 = N(82,U[22])
RESTRAIN 0.0385,0.01 = N(82,U[33])
RESTRAIN -0.0014,0.01 = N(82,U[23])
RESTRAIN 0.0129,0.01 = N(82,U[13])
RESTRAIN -0.0129,0.01 = N(82,U[12])
RESTRAIN 0.0443,0.01 = O(92,U[11])
RESTRAIN 0.0387,0.01 = O(92,U[22])
RESTRAIN 0.0363,0.01 = O(92,U[33])
RESTRAIN -0.0027,0.01 = O(92,U[23])
RESTRAIN 0.0104,0.01 = O(92,U[13])
RESTRAIN -0.0113,0.01 = O(92,U[12])
RESTRAIN 0.0623,0.01 = C(102,U[11])
RESTRAIN 0.0517,0.01 = C(102,U[22])
RESTRAIN 0.0460,0.01 = C(102,U[33])
RESTRAIN -0.0085,0.01 = C(102,U[23])
RESTRAIN 0.0197,0.01 = C(102,U[13])
RESTRAIN 0.0006,0.01 = C(102,U[12])
RESTRAIN 0.0741,0.01 = C(112,U[11])
RESTRAIN 0.0817,0.01 = C(112,U[22])
RESTRAIN 0.0519,0.01 = C(112,U[33])
RESTRAIN 0.0002,0.01 = C(112,U[23])
RESTRAIN 0.0341,0.01 = C(112,U[13])
RESTRAIN 0.0078,0.01 = C(112,U[12])
RESTRAIN 0.0357,0.01 = O(13,U[11])
RESTRAIN 0.0350,0.01 = O(13,U[22])
RESTRAIN 0.0390,0.01 = O(13,U[33])
RESTRAIN -0.0018,0.01 = O(13,U[23])
RESTRAIN 0.0216,0.01 = O(13,U[13])
RESTRAIN 0.0033,0.01 = O(13,U[12])
RESTRAIN 0.0394,0.01 = C(13,U[11])
RESTRAIN 0.0388,0.01 = C(13,U[22])
RESTRAIN 0.0411,0.01 = C(13,U[33])
RESTRAIN -0.0027,0.01 = C(13,U[23])
RESTRAIN 0.0191,0.01 = C(13,U[13])
RESTRAIN 0.0007,0.01 = C(13,U[12])
RESTRAIN 0.0465,0.01 = C(23,U[11])
RESTRAIN 0.0400,0.01 = C(23,U[22])
RESTRAIN 0.0472,0.01 = C(23,U[33])
RESTRAIN -0.0040,0.01 = C(23,U[23])
RESTRAIN 0.0185,0.01 = C(23,U[13])
RESTRAIN -0.0030,0.01 = C(23,U[12])
RESTRAIN 0.0521,0.01 = C(33,U[11])
RESTRAIN 0.0474,0.01 = C(33,U[22])
RESTRAIN 0.0524,0.01 = C(33,U[33])
RESTRAIN -0.0060,0.01 = C(33,U[23])
RESTRAIN 0.0154,0.01 = C(33,U[13])
RESTRAIN -0.0084,0.01 = C(33,U[12])
RESTRAIN 0.0486,0.01 = C(43,U[11])
RESTRAIN 0.0544,0.01 = C(43,U[22])
RESTRAIN 0.0518,0.01 = C(43,U[33])
RESTRAIN -0.0051,0.01 = C(43,U[23])
RESTRAIN 0.0117,0.01 = C(43,U[13])
RESTRAIN -0.0078,0.01 = C(43,U[12])
RESTRAIN 0.0446,0.01 = C(53,U[11])
RESTRAIN 0.0522,0.01 = C(53,U[22])
RESTRAIN 0.0478,0.01 = C(53,U[33])
RESTRAIN -0.0023,0.01 = C(53,U[23])
RESTRAIN 0.0114,0.01 = C(53,U[13])
RESTRAIN -0.0024,0.01 = C(53,U[12])
RESTRAIN 0.0398,0.01 = C(63,U[11])
RESTRAIN 0.0434,0.01 = C(63,U[22])
RESTRAIN 0.0422,0.01 = C(63,U[33])
RESTRAIN -0.0015,0.01 = C(63,U[23])
RESTRAIN 0.0160,0.01 = C(63,U[13])
RESTRAIN 0.0013,0.01 = C(63,U[12])
RESTRAIN 0.0409,0.01 = C(73,U[11])
RESTRAIN 0.0437,0.01 = C(73,U[22])
RESTRAIN 0.0440,0.01 = C(73,U[33])
RESTRAIN 0.0021,0.01 = C(73,U[23])
RESTRAIN 0.0152,0.01 = C(73,U[13])
RESTRAIN 0.0042,0.01 = C(73,U[12])
RESTRAIN 0.0359,0.01 = N(83,U[11])
RESTRAIN 0.0374,0.01 = N(83,U[22])
RESTRAIN 0.0423,0.01 = N(83,U[33])
RESTRAIN 0.0011,0.01 = N(83,U[23])
RESTRAIN 0.0195,0.01 = N(83,U[13])
RESTRAIN 0.0056,0.01 = N(83,U[12])
RESTRAIN 0.0419,0.01 = O(93,U[11])
RESTRAIN 0.0381,0.01 = O(93,U[22])
RESTRAIN 0.0477,0.01 = O(93,U[33])
RESTRAIN 0.0048,0.01 = O(93,U[23])
RESTRAIN 0.0197,0.01 = O(93,U[13])
RESTRAIN 0.0058,0.01 = O(93,U[12])
RESTRAIN 0.0523,0.01 = C(103,U[11])
RESTRAIN 0.0524,0.01 = C(103,U[22])
RESTRAIN 0.0480,0.01 = C(103,U[33])
RESTRAIN 0.0076,0.01 = C(103,U[23])
RESTRAIN 0.0106,0.01 = C(103,U[13])
RESTRAIN 0.0033,0.01 = C(103,U[12])
RESTRAIN 0.0669,0.01 = C(113,U[11])
RESTRAIN 0.0618,0.01 = C(113,U[22])
RESTRAIN 0.0409,0.01 = C(113,U[33])
RESTRAIN 0.0077,0.01 = C(113,U[23])
RESTRAIN 0.0158,0.01 = C(113,U[13])
RESTRAIN -0.0026,0.01 = C(113,U[12])
RESTRAIN 0.0518,0.01 = O(14,U[11])
RESTRAIN 0.0557,0.01 = O(14,U[22])
RESTRAIN 0.0510,0.01 = O(14,U[33])
RESTRAIN -0.0020,0.01 = O(14,U[23])
RESTRAIN 0.0218,0.01 = O(14,U[13])
RESTRAIN 0.0031,0.01 = O(14,U[12])
RESTRAIN 0.0489,0.01 = O(24,U[11])
RESTRAIN 0.0492,0.01 = O(24,U[22])
RESTRAIN 0.0584,0.01 = O(24,U[33])
RESTRAIN 0.0011,0.01 = O(24,U[23])
RESTRAIN 0.0235,0.01 = O(24,U[13])
RESTRAIN 0.0028,0.01 = O(24,U[12])
RESTRAIN 0.0482,0.01 = C(14,U[11])
RESTRAIN 0.0466,0.01 = C(14,U[22])
RESTRAIN 0.0513,0.01 = C(14,U[33])
RESTRAIN 0.0012,0.01 = C(14,U[23])
RESTRAIN 0.0210,0.01 = C(14,U[13])
RESTRAIN 0.0017,0.01 = C(14,U[12])
RESTRAIN 0.0445,0.01 = C(24,U[11])
RESTRAIN 0.0417,0.01 = C(24,U[22])
RESTRAIN 0.0477,0.01 = C(24,U[33])
RESTRAIN 0.0019,0.01 = C(24,U[23])
RESTRAIN 0.0179,0.01 = C(24,U[13])
RESTRAIN -0.0004,0.01 = C(24,U[12])
RESTRAIN 0.0443,0.01 = C(34,U[11])
RESTRAIN 0.0461,0.01 = C(34,U[22])
RESTRAIN 0.0449,0.01 = C(34,U[33])
RESTRAIN 0.0009,0.01 = C(34,U[23])
RESTRAIN 0.0168,0.01 = C(34,U[13])
RESTRAIN 0.0002,0.01 = C(34,U[12])
RESTRAIN 0.0433,0.01 = C(44,U[11])
RESTRAIN 0.0399,0.01 = C(44,U[22])
RESTRAIN 0.0444,0.01 = C(44,U[33])
RESTRAIN 0.0015,0.01 = C(44,U[23])
RESTRAIN 0.0167,0.01 = C(44,U[13])
RESTRAIN -0.0025,0.01 = C(44,U[12])
RESTRAIN 0.0450,0.01 = C(54,U[11])
RESTRAIN 0.0350,0.01 = C(54,U[22])
RESTRAIN 0.0443,0.01 = C(54,U[33])
RESTRAIN 0.0023,0.01 = C(54,U[23])
RESTRAIN 0.0165,0.01 = C(54,U[13])
RESTRAIN -0.0039,0.01 = C(54,U[12])
RESTRAIN 0.0490,0.01 = C(64,U[11])
RESTRAIN 0.0333,0.01 = C(64,U[22])
RESTRAIN 0.0446,0.01 = C(64,U[33])
RESTRAIN 0.0025,0.01 = C(64,U[23])
RESTRAIN 0.0184,0.01 = C(64,U[13])
RESTRAIN -0.0050,0.01 = C(64,U[12])
RESTRAIN 0.0553,0.01 = C(74,U[11])
RESTRAIN 0.0471,0.01 = C(74,U[22])
RESTRAIN 0.0448,0.01 = C(74,U[33])
RESTRAIN -0.0003,0.01 = C(74,U[23])
RESTRAIN 0.0169,0.01 = C(74,U[13])
RESTRAIN -0.0018,0.01 = C(74,U[12])
RESTRAIN 0.0553,0.01 = C(84,U[11])
RESTRAIN 0.0715,0.01 = C(84,U[22])
RESTRAIN 0.0472,0.01 = C(84,U[33])
RESTRAIN -0.0058,0.01 = C(84,U[23])
RESTRAIN 0.0117,0.01 = C(84,U[13])
RESTRAIN 0.0035,0.01 = C(84,U[12])
RESTRAIN 0.0493,0.01 = C(94,U[11])
RESTRAIN 0.0676,0.01 = C(94,U[22])
RESTRAIN 0.0492,0.01 = C(94,U[33])
RESTRAIN -0.0048,0.01 = C(94,U[23])
RESTRAIN 0.0113,0.01 = C(94,U[13])
RESTRAIN 0.0032,0.01 = C(94,U[12])
RESTRAIN 0.0452,0.01 = C(104,U[11])
RESTRAIN 0.0449,0.01 = C(104,U[22])
RESTRAIN 0.0467,0.01 = C(104,U[33])
RESTRAIN 0.0005,0.01 = C(104,U[23])
RESTRAIN 0.0145,0.01 = C(104,U[13])
RESTRAIN -0.0011,0.01 = C(104,U[12])
RESTRAIN 0.0441,0.01 = C(114,U[11])
RESTRAIN 0.0456,0.01 = C(114,U[22])
RESTRAIN 0.0495,0.01 = C(114,U[33])
RESTRAIN 0.0009,0.01 = C(114,U[23])
RESTRAIN 0.0158,0.01 = C(114,U[13])
RESTRAIN 0.0002,0.01 = C(114,U[12])
END

;
#end of refcif
_cell_length_a                   14.963(4)
_cell_length_b                   19.358(3)
_cell_length_c                   14.165(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.929(14)
_cell_angle_gamma                90
_cell_volume                     3832.4(16)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0030 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2220 0.3450 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C69 H84 Mn6 N6 O21
# Dc = 1.44 Fooo = 1968.00 Mu = 10.32 M = 831.51
# Found Formula = C84 H96 Mn6 N6 O24
# Dc = 1.65 FOOO = 1968.00 Mu = 10.46 M = 951.64

_chemical_formula_sum            'C84 H96 Mn6 N6 O24'
_chemical_formula_moiety         '[Mn6O2 (EthSal)6 (EtOH)4 (NaphtCOO)2 (H2O)2]'
_chemical_formula_weight         1903.28

_cell_measurement_reflns_used    2068
_cell_measurement_theta_min      2
_cell_measurement_theta_max      15
_cell_measurement_temperature    300

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.13

_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.046

# Sheldrick geometric approximatio 0.91 0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.47670
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         1500000
_diffrn_reflns_number            18519
_reflns_number_total             2489
_diffrn_reflns_av_R_equivalents  0.1712
# Number of reflections with Friedels Law is 2489
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 5566

_diffrn_reflns_theta_max         23.347
_diffrn_reflns_theta_min         1.700
_diffrn_measured_fraction_theta_max 0.447

_diffrn_reflns_theta_full        11.715
_diffrn_measured_fraction_theta_full 0.486

_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_reflns_limit_h_min              -15
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              15

#_oxford_diffrn_Wilson_B_factor 0.00
#_oxford_diffrn_Wilson_scale 0.00

_atom_sites_solution_primary     'From ambient pressure structure'
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.54
_refine_diff_density_max         0.74

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
#_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     794
_refine_ls_number_parameters     529
#_oxford_refine_ls_R_factor_ref 0.1433
_refine_ls_wR_factor_ref         0.0888
_refine_ls_goodness_of_fit_ref   1.1446
_refine_ls_shift/su_max          0.007825

# The values computed from all data
#_oxford_reflns_number_all 2336
_refine_ls_R_factor_all          0.1433
_refine_ls_wR_factor_all         0.0888

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                1266
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_gt          0.0746

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Siemens Industrial Automation, Inc (1996).
SADABS: Area-Detector Absorption Correction;: Madison, WI.

Sheldrick, G. M. (2008). Acta Cryst A64, 112-122.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.0789(3) 0.53932(6) 0.4631(3) 0.0372 1.0000 Uani . . . . . . .
Mn2 Mn 0.1757(2) 0.47226(6) 0.6902(2) 0.0463 1.0000 Uani . . . . . . .
Mn3 Mn 0.1740(3) 0.63754(6) 0.6573(2) 0.0377 1.0000 Uani . . . . . . .
O1 O 0.1503(9) 0.5484(2) 0.6027(9) 0.0303 1.0000 Uani . U . . . . .
O11 O -0.0110(9) 0.5307(3) 0.3276(8) 0.0363 1.0000 Uani D U . . . . .
C11 C 0.0104(10) 0.5700(3) 0.2624(8) 0.0310 1.0000 Uani D U . . . . .
C21 C -0.0058(10) 0.5399(3) 0.1639(8) 0.0447 1.0000 Uani D U . . . . .
C31 C 0.0175(13) 0.5765(4) 0.0943(10) 0.0520 1.0000 Uani D U . . . . .
C41 C 0.0335(13) 0.6460(4) 0.1047(12) 0.0509 1.0000 Uani D U . . . . .
C51 C 0.0351(14) 0.6789(4) 0.1903(14) 0.0438 1.0000 Uani D U . . . . .
C61 C 0.0282(13) 0.6392(4) 0.2741(13) 0.0314 1.0000 Uani D U . . . . .
C71 C 0.0462(13) 0.6759(3) 0.3661(13) 0.0384 1.0000 Uani D U . . . . .
N81 N 0.0695(11) 0.6400(3) 0.4480(11) 0.0346 1.0000 Uani D U . . . . .
O91 O 0.0896(10) 0.6791(2) 0.5382(10) 0.0390 1.0000 Uani D U . . . . .
C101 C 0.0133(13) 0.7504(5) 0.3630(16) 0.036(2) 0.5600 Uiso D U . . 1 . .
C111 C 0.0997(17) 0.7968(6) 0.4043(18) 0.037(2) 0.5600 Uiso D U . . 1 . .
C121 C 0.053(2) 0.7533(5) 0.358(3) 0.044(4) 0.4400 Uiso D U . . 2 . .
C131 C -0.039(2) 0.7856(8) 0.356(3) 0.044(4) 0.4400 Uiso D U . . 2 . .
O12 O 0.1944(8) 0.3923(2) 0.7683(8) 0.0372 1.0000 Uani D U . . . . .
C12 C 0.2336(8) 0.3356(3) 0.7462(7) 0.0360 1.0000 Uani D U . . . . .
C22 C 0.2905(8) 0.2937(4) 0.8312(8) 0.0441 1.0000 Uani D U . . . . .
C32 C 0.3362(10) 0.2373(4) 0.8147(10) 0.0589 1.0000 Uani D U . . . . .
C42 C 0.3419(14) 0.2248(4) 0.7220(13) 0.0703 1.0000 Uani D U . . . . .
C52 C 0.2765(19) 0.2601(5) 0.6334(19) 0.0655 1.0000 Uani D U . . . . .
C62 C 0.2246(16) 0.3191(4) 0.6466(15) 0.0441 1.0000 Uani D U . . . . .
C72 C 0.1596(16) 0.3520(5) 0.5534(16) 0.0429 1.0000 Uani D U . . . . .
N82 N 0.1324(13) 0.4130(3) 0.5695(13) 0.0338 1.0000 Uani D U . . . . .
O92 O 0.0627(11) 0.4413(3) 0.4874(10) 0.0351 1.0000 Uani D U . . . . .
C102 C 0.1204(16) 0.3160(4) 0.4491(15) 0.0522 1.0000 Uani D U . . . . .
C112 C 0.1883(17) 0.3518(5) 0.4007(17) 0.0766 1.0000 Uani D U . . . . .
O13 O 0.1941(8) 0.7236(2) 0.7176(8) 0.0387 1.0000 Uani D U . . . . .
C13 C 0.2806(8) 0.7403(3) 0.7840(8) 0.0368 1.0000 Uani D U . . . . .
C23 C 0.3066(8) 0.8130(3) 0.7892(8) 0.0489 1.0000 Uani D U . . . . .
C33 C 0.3959(9) 0.8332(3) 0.8503(10) 0.0524 1.0000 Uani D U . . . . .
C43 C 0.4603(8) 0.7866(4) 0.9096(9) 0.0528 1.0000 Uani D U . . . . .
C53 C 0.4364(18) 0.7178(5) 0.9153(18) 0.0476 1.0000 Uani D U . . . . .
C63 C 0.3408(17) 0.6954(4) 0.8487(17) 0.0348 1.0000 Uani D U . . . . .
C73 C 0.3209(13) 0.6202(5) 0.8645(13) 0.0405 1.0000 Uani D U . . . . .
N83 N 0.2385(14) 0.5950(3) 0.7784(13) 0.0356 1.0000 Uani D U . . . . .
O93 O 0.2183(9) 0.5311(2) 0.8103(9) 0.0404 1.0000 Uani D U . . . . .
C103 C 0.3642(13) 0.5862(5) 0.9661(13) 0.0580 1.0000 Uani D U . . . . .
C113 C 0.2950(16) 0.5998(4) 1.0253(15) 0.0578 1.0000 Uani D U . . . . .
O14 O 0.3346(13) 0.5307(4) 0.5154(11) 0.0531 1.0000 Uani . U . . . . .
O24 O 0.1866(11) 0.5269(3) 0.4089(11) 0.0466 1.0000 Uani . U . . . . .
C14 C 0.275(2) 0.5167(6) 0.431(2) 0.0456 1.0000 Uani D U . . . . .
C24 C 0.3158(11) 0.4856(5) 0.3624(11) 0.0411 1.0000 Uani D U . . . . .
C34 C 0.4069(16) 0.4669(4) 0.3826(16) 0.0434 1.0000 Uani . U . . . . .
C44 C 0.4435(16) 0.4448(4) 0.3115(16) 0.0374 1.0000 Uani . U . . . . .
C54 C 0.3822(12) 0.4406(5) 0.2072(11) 0.0371 1.0000 Uani D U . . . . .
C64 C 0.4139(19) 0.4203(5) 0.1310(17) 0.0441 1.0000 Uani . U . . . . .
C74 C 0.361(2) 0.4119(6) 0.042(2) 0.0502 1.0000 Uani . U . . . . .
C84 C 0.256(2) 0.4245(5) 0.009(2) 0.0609 1.0000 Uani . U . . . . .
C94 C 0.2322(12) 0.4441(6) 0.0924(12) 0.0603 1.0000 Uani D U . . . . .
C104 C 0.2899(11) 0.4558(5) 0.1880(12) 0.0436 1.0000 Uani D U . . . . .
C114 C 0.2581(10) 0.4827(5) 0.2652(11) 0.0435 1.0000 Uani D U . . . . .
O15 O 0.3139(8) 0.4702(3) 0.6772(9) 0.0387 1.0000 Uani D U . . . . .
C25 C 0.3866(9) 0.4473(7) 0.7748(10) 0.136(7) 1.0000 Uiso D . . . . . .
C35 C 0.4569(9) 0.4082(3) 0.7499(9) 0.0111(8) 1.0000 Uiso D U . . . . .
O16 O 0.2888(9) 0.6418(2) 0.6044(9) 0.0368 1.0000 Uani . U . . . . .
C26 C 0.3242(12) 0.7056(5) 0.5753(11) 0.0473 1.0000 Uani D U . . . . .
C36 C 0.4219(12) 0.7244(5) 0.6352(11) 0.0480 1.0000 Uani D U . . . . .
O17 O 0.0410(10) 0.6151(3) 0.7094(10) 0.0475 1.0000 Uani . U . . . . .
H16 H 0.3050 0.6072 0.5770 0.0578 1.0000 Uiso . . . . . . .
H15 H 0.3185 0.4892 0.6255 0.0583 1.0000 Uiso . . . . . . .
H171 H 0.0230 0.6449 0.7424 0.0603 1.0000 Uiso . . . . . . .
H172 H 0.0102 0.5769 0.6928 0.0603 1.0000 Uiso . . . . . . .
H211 H -0.0260 0.4928 0.1533 0.0495 1.0000 Uiso . . . . . . .
H311 H 0.0152 0.5543 0.0332 0.0621 1.0000 Uiso . . . . . . .
H411 H 0.0442 0.6718 0.0530 0.0606 1.0000 Uiso . . . . . . .
H511 H 0.0391 0.7285 0.1954 0.0478 1.0000 Uiso . . . . . . .
H1011 H -0.0221 0.7564 0.4095 0.0414 0.5600 Uiso . . . . 1 . .
H1012 H -0.0230 0.7656 0.3004 0.0414 0.5600 Uiso . . . . 1 . .
H1111 H 0.0851 0.8428 0.4077 0.0424 0.5600 Uiso . . . . 1 . .
H1112 H 0.1404 0.7816 0.4736 0.0424 0.5600 Uiso . . . . 1 . .
H1113 H 0.1396 0.7908 0.3644 0.0424 0.5600 Uiso . . . . 1 . .
H1211 H 0.1075 0.7690 0.4164 0.0498 0.4400 Uiso . . . . 2 . .
H1212 H 0.0655 0.7647 0.2993 0.0498 0.4400 Uiso . . . . 2 . .
H1311 H -0.0300 0.8366 0.3555 0.0498 0.4400 Uiso . . . . 2 . .
H1312 H -0.0465 0.7765 0.4199 0.0498 0.4400 Uiso . . . . 2 . .
H1313 H -0.0885 0.7723 0.3029 0.0498 0.4400 Uiso . . . . 2 . .
H221 H 0.2898 0.3048 0.8965 0.0521 1.0000 Uiso . . . . . . .
H321 H 0.3711 0.2083 0.8710 0.0700 1.0000 Uiso . . . . . . .
H421 H 0.3889 0.1933 0.7164 0.0787 1.0000 Uiso . . . . . . .
H521 H 0.2678 0.2453 0.5649 0.0707 1.0000 Uiso . . . . . . .
H1021 H 0.0560 0.3273 0.4160 0.0578 1.0000 Uiso . . . . . . .
H1022 H 0.1304 0.2682 0.4528 0.0578 1.0000 Uiso . . . . . . .
H1121 H 0.1661 0.3351 0.3291 0.0890 1.0000 Uiso . . . . . . .
H1122 H 0.1753 0.4003 0.3955 0.0890 1.0000 Uiso . . . . . . .
H1123 H 0.2497 0.3412 0.4322 0.0890 1.0000 Uiso . . . . . . .
H231 H 0.2600 0.8454 0.7509 0.0542 1.0000 Uiso . . . . . . .
H331 H 0.4136 0.8806 0.8509 0.0612 1.0000 Uiso . . . . . . .
H431 H 0.5229 0.8020 0.9483 0.0620 1.0000 Uiso . . . . . . .
H531 H 0.4808 0.6864 0.9587 0.0566 1.0000 Uiso . . . . . . .
H1031 H 0.4290 0.6034 1.0065 0.0648 1.0000 Uiso . . . . . . .
H1032 H 0.3731 0.5365 0.9611 0.0648 1.0000 Uiso . . . . . . .
H1131 H 0.3210 0.5780 1.0916 0.0671 1.0000 Uiso . . . . . . .
H1132 H 0.2920 0.6475 1.0344 0.0671 1.0000 Uiso . . . . . . .
H1133 H 0.2361 0.5806 0.9890 0.0671 1.0000 Uiso . . . . . . .
H261 H 0.2839 0.7429 0.5814 0.0564 1.0000 Uiso . . . . . . .
H262 H 0.3197 0.7024 0.5073 0.0564 1.0000 Uiso . . . . . . .
H361 H 0.4389 0.7672 0.6121 0.0654 1.0000 Uiso . . . . . . .
H362 H 0.4286 0.7300 0.7047 0.0654 1.0000 Uiso . . . . . . .
H363 H 0.4644 0.6895 0.6305 0.0654 1.0000 Uiso . . . . . . .
H351 H 0.5060 0.3936 0.8058 0.0133 1.0000 Uiso . . . . . . .
H352 H 0.4797 0.4317 0.7030 0.0133 1.0000 Uiso . . . . . . .
H353 H 0.4217 0.3673 0.7125 0.0133 1.0000 Uiso . . . . . . .
H251 H 0.4227 0.4912 0.8068 0.1643 1.0000 Uiso . . . . . . .
H252 H 0.3647 0.4268 0.8163 0.1643 1.0000 Uiso . . . . . . .
H341 H 0.4486 0.4688 0.4501 0.0536 1.0000 Uiso . . . . . . .
H441 H 0.5129 0.4333 0.3341 0.0464 1.0000 Uiso . . . . . . .
H1141 H 0.1929 0.4973 0.2463 0.0534 1.0000 Uiso . . . . . . .
H941 H 0.1639 0.4500 0.0772 0.0671 1.0000 Uiso . . . . . . .
H841 H 0.2175 0.4206 -0.0561 0.0703 1.0000 Uiso . . . . . . .
H741 H 0.3851 0.3967 -0.0054 0.0613 1.0000 Uiso . . . . . . .
H641 H 0.4834 0.4121 0.1506 0.0543 1.0000 Uiso . . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.063(6) 0.0189(7) 0.039(5) 0.0016(12) 0.029(5) -0.0012(12)
Mn2 0.086(5) 0.0175(6) 0.049(4) 0.0030(11) 0.040(5) 0.0028(12)
Mn3 0.066(6) 0.0199(7) 0.027(4) -0.0035(11) 0.016(5) -0.0008(12)
O1 0.042(4) 0.011(2) 0.039(3) -0.003(2) 0.016(3) 0.002(2)
O11 0.047(3) 0.027(3) 0.036(3) 0.001(3) 0.016(3) -0.005(3)
C11 0.029(7) 0.035(3) 0.035(4) -0.002(3) 0.019(5) -0.001(4)
C21 0.054(7) 0.044(4) 0.029(5) -0.003(4) 0.005(5) -0.003(5)
C31 0.059(7) 0.067(4) 0.032(5) -0.008(4) 0.019(5) -0.006(5)
C41 0.052(7) 0.067(4) 0.033(5) 0.006(4) 0.014(5) -0.012(6)
C51 0.049(7) 0.044(4) 0.032(5) 0.008(3) 0.007(5) -0.009(5)
C61 0.029(7) 0.032(3) 0.031(4) 0.004(3) 0.008(5) 0.003(4)
C71 0.042(7) 0.034(3) 0.030(3) 0.001(2) 0.001(5) -0.003(3)
N81 0.040(6) 0.030(3) 0.029(3) -0.001(2) 0.007(4) 0.000(3)
O91 0.050(6) 0.024(3) 0.029(3) -0.001(3) -0.002(3) 0.007(3)
O12 0.044(5) 0.026(2) 0.037(4) 0.002(3) 0.009(4) -0.007(3)
C12 0.032(7) 0.031(4) 0.043(4) 0.005(3) 0.011(4) -0.006(4)
C22 0.041(7) 0.044(4) 0.050(4) 0.020(4) 0.020(4) -0.001(4)
C32 0.060(7) 0.039(4) 0.071(5) 0.024(5) 0.016(5) 0.009(4)
C42 0.075(7) 0.050(5) 0.073(5) 0.001(5) 0.010(5) 0.028(5)
C52 0.069(7) 0.050(5) 0.060(5) -0.011(4) 0.002(5) 0.022(4)
C62 0.049(6) 0.032(4) 0.045(3) 0.000(4) 0.010(4) 0.004(4)
C72 0.049(7) 0.034(4) 0.039(3) -0.008(3) 0.008(4) 0.006(4)
N82 0.042(4) 0.018(2) 0.038(4) 0.000(3) 0.010(3) -0.006(3)
O92 0.042(4) 0.031(3) 0.029(4) -0.007(3) 0.008(3) -0.003(3)
C102 0.069(7) 0.038(4) 0.043(4) -0.013(4) 0.012(4) 0.009(5)
C112 0.080(7) 0.101(6) 0.053(6) -0.004(6) 0.030(6) 0.011(6)
O13 0.051(5) 0.023(2) 0.036(5) -0.013(3) 0.008(3) 0.004(3)
C13 0.041(5) 0.030(3) 0.043(6) -0.009(4) 0.018(3) 0.000(3)
C23 0.055(5) 0.038(3) 0.048(7) -0.001(4) 0.011(4) -0.015(4)
C33 0.052(6) 0.049(4) 0.054(7) 0.001(4) 0.016(4) -0.019(3)
C43 0.050(5) 0.050(3) 0.053(7) -0.014(5) 0.012(4) -0.010(4)
C53 0.044(5) 0.048(3) 0.046(7) -0.008(4) 0.010(4) -0.003(4)
C63 0.034(5) 0.037(3) 0.040(6) -0.006(3) 0.021(3) 0.001(3)
C73 0.043(6) 0.037(3) 0.038(4) -0.001(3) 0.010(3) 0.001(3)
N83 0.039(6) 0.032(3) 0.032(4) 0.009(3) 0.009(3) 0.003(3)
O93 0.051(5) 0.022(2) 0.040(4) 0.002(3) 0.006(4) 0.001(3)
C103 0.061(7) 0.061(5) 0.039(5) 0.005(4) 0.001(4) 0.004(6)
C113 0.074(7) 0.058(5) 0.034(6) 0.001(6) 0.010(5) -0.017(6)
O14 0.053(5) 0.066(4) 0.045(5) 0.002(5) 0.024(3) 0.002(5)
O24 0.050(3) 0.049(3) 0.047(5) -0.005(4) 0.025(4) 0.003(4)
C14 0.050(4) 0.039(5) 0.051(5) 0.002(5) 0.021(3) 0.005(5)
C24 0.043(5) 0.042(5) 0.045(4) 0.009(5) 0.024(3) -0.004(5)
C34 0.045(4) 0.042(4) 0.043(5) -0.007(5) 0.016(4) 0.002(5)
C44 0.041(5) 0.031(4) 0.043(4) 0.001(5) 0.019(3) -0.002(5)
C54 0.044(4) 0.028(4) 0.043(4) 0.001(5) 0.019(3) -0.009(5)
C64 0.050(5) 0.041(5) 0.042(4) -0.004(6) 0.017(3) -0.005(5)
C74 0.060(5) 0.045(5) 0.042(4) -0.002(6) 0.013(4) 0.002(6)
C84 0.060(5) 0.065(5) 0.047(5) -0.007(6) 0.007(4) 0.008(6)
C94 0.054(5) 0.070(6) 0.048(4) -0.005(6) 0.008(3) 0.004(6)
C104 0.046(4) 0.039(5) 0.045(4) 0.000(5) 0.014(3) 0.000(5)
C114 0.043(5) 0.041(5) 0.049(4) 0.005(5) 0.019(3) 0.002(5)
O15 0.0327(9) 0.0337(9) 0.0331(9) 0.014(4) -0.0083(19) 0.005(3)
O16 0.042(7) 0.040(3) 0.025(9) -0.012(4) 0.008(8) -0.009(4)
C26 0.055(6) 0.054(4) 0.028(8) -0.015(8) 0.009(6) -0.029(8)
C36 0.045(7) 0.047(5) 0.040(8) 0.007(8) 0.000(7) -0.010(7)
O17 0.040(7) 0.052(3) 0.050(10) -0.019(5) 0.015(9) 0.002(4)

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_566 2.486(9) yes
Mn1 . Mn1 2_566 3.278(3) yes
Mn1 . Mn3 . 3.227(4) yes
Mn1 . O1 . 1.890(13) yes
Mn1 . O11 . 1.918(14) yes
Mn1 . N81 . 1.961(7) yes
Mn1 . O92 . 1.959(6) yes
Mn1 . O24 . 2.033(7) yes
Mn2 . O11 2_566 2.387(11) yes
Mn2 . O1 . 1.875(8) yes
Mn2 . O12 . 1.865(6) yes
Mn2 . N82 . 1.966(15) yes
Mn2 . O93 . 1.956(10) yes
Mn2 . O15 . 2.141(9) yes
Mn3 . O1 . 1.873(6) yes
Mn3 . O91 . 1.889(14) yes
Mn3 . O13 . 1.848(7) yes
Mn3 . N83 . 1.835(18) yes
Mn3 . O16 . 2.107(7) yes
Mn3 . O17 . 2.398(7) yes
O11 . C11 . 1.321(6) yes
C11 . C21 . 1.450(8) yes
C11 . C61 . 1.366(10) yes
C21 . C31 . 1.357(6) yes
C21 . H211 . 0.955 no
C31 . C41 . 1.365(7) yes
C31 . H311 . 0.957 no
C41 . C51 . 1.362(15) yes
C41 . H411 . 0.947 no
C51 . C61 . 1.448(14) yes
C51 . H511 . 0.964 no
C61 . C71 . 1.424(19) yes
C71 . N81 . 1.289(18) yes
C71 . C101 . 1.518(8) yes
N81 . O91 . 1.422(15) yes
C101 . C111 . 1.511(9) yes
C101 . H1011 . 0.989 no
C101 . H1012 . 0.908 no
C111 . H1111 . 0.922 no
C111 . H1112 . 0.996 no
C111 . H1113 . 0.963 no
C121 . C131 . 1.510(9) yes
C121 . H1211 . 0.980 no
C121 . H1212 . 0.933 no
C131 . H1311 . 0.997 no
C131 . H1312 . 0.966 no
C131 . H1313 . 0.885 no
O12 . C12 . 1.332(6) yes
C12 . C22 . 1.449(8) yes
C12 . C62 . 1.405(17) yes
C22 . C32 . 1.354(6) yes
C22 . H221 . 0.953 no
C32 . C42 . 1.367(8) yes
C32 . H321 . 0.962 no
C42 . C52 . 1.46(3) yes
C42 . H421 . 0.954 no
C52 . C62 . 1.431(15) yes
C52 . H521 . 0.974 no
C62 . C72 . 1.48(3) yes
C72 . N82 . 1.296(10) yes
C72 . C102 . 1.55(3) yes
N82 . O92 . 1.37(3) yes
C102 . C112 . 1.575(13) yes
C102 . H1021 . 0.934 no
C102 . H1022 . 0.937 no
C112 . H1121 . 1.002 no
C112 . H1122 . 0.956 no
C112 . H1123 . 0.890 no
O13 . C13 . 1.339(8) yes
C13 . C23 . 1.456(7) yes
C13 . C63 . 1.35(2) yes
C23 . C33 . 1.363(8) yes
C23 . H231 . 0.950 no
C33 . C43 . 1.367(8) yes
C33 . H331 . 0.955 no
C43 . C53 . 1.389(12) yes
C43 . H431 . 0.949 no
C53 . C63 . 1.47(4) yes
C53 . H531 . 0.948 no
C63 . C73 . 1.519(12) yes
C73 . N83 . 1.47(3) yes
C73 . C103 . 1.502(9) yes
N83 . O93 . 1.386(7) yes
C103 . C113 . 1.570(13) yes
C103 . H1031 . 0.990 no
C103 . H1032 . 0.979 no
C113 . H1131 . 0.975 no
C113 . H1132 . 0.937 no
C113 . H1133 . 0.924 no
O14 . C14 . 1.24(4) yes
O24 . C14 . 1.26(3) yes
C14 . C24 . 1.453(4) yes
C24 . C34 . 1.34(2) yes
C24 . C114 . 1.340(6) yes
C34 . C44 . 1.375(12) yes
C34 . H341 . 0.938 no
C44 . C54 . 1.44(3) yes
C44 . H441 . 0.996 no
C54 . C64 . 1.382(14) yes
C54 . C104 . 1.341(6) yes
C64 . C74 . 1.24(4) yes
C64 . H641 . 0.990 no
C74 . C84 . 1.49(4) yes
C74 . H741 . 0.914 no
C84 . C94 . 1.405(16) yes
C84 . H841 . 0.901 no
C94 . C104 . 1.340(6) yes
C94 . H941 . 0.974 no
C104 . C114 . 1.437(13) yes
C114 . H1141 . 0.957 no
O15 . C25 . 1.489(9) yes
O15 . H15 . 0.843 no
C25 . C35 . 1.438(4) yes
C25 . H251 . 1.021 no
C25 . H252 . 0.866 no
C35 . H351 . 0.912 no
C35 . H352 . 0.962 no
C35 . H353 . 0.992 no
O16 . C26 . 1.460(9) yes
O16 . H16 . 0.851 no
C26 . C36 . 1.450(4) yes
C26 . H261 . 0.965 no
C26 . H262 . 0.943 no
C36 . H361 . 0.958 no
C36 . H362 . 0.959 no
C36 . H363 . 0.946 no
O17 . H171 . 0.844 no
O17 . H172 . 0.859 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_566 Mn1 . Mn1 2_566 36.57(13) yes
O92 2_566 Mn1 . Mn3 . 80.3(3) yes
Mn1 2_566 Mn1 . Mn3 . 98.66(10) yes
O92 2_566 Mn1 . O1 . 84.9(5) yes
Mn1 2_566 Mn1 . O1 . 84.9(2) yes
Mn3 . Mn1 . O1 . 30.81(14) yes
O92 2_566 Mn1 . O11 . 86.1(5) yes
Mn1 2_566 Mn1 . O11 . 87.2(3) yes
Mn3 . Mn1 . O11 . 147.4(2) yes
O1 . Mn1 . O11 . 170.9(4) yes
O92 2_566 Mn1 . N81 . 81.2(3) yes
Mn1 2_566 Mn1 . N81 . 117.7(3) yes
Mn3 . Mn1 . N81 . 60.0(5) yes
O1 . Mn1 . N81 . 90.8(5) yes
O11 . Mn1 . N81 . 88.9(5) yes
O92 2_566 Mn1 . O92 . 85.7(3) yes
Mn1 2_566 Mn1 . O92 . 49.1(3) yes
Mn3 . Mn1 . O92 . 117.7(4) yes
O1 . Mn1 . O92 . 88.0(5) yes
O11 . Mn1 . O92 . 90.3(5) yes
O92 2_566 Mn1 . O24 . 174.3(6) yes
Mn1 2_566 Mn1 . O24 . 145.52(18) yes
Mn3 . Mn1 . O24 . 102.9(4) yes
O1 . Mn1 . O24 . 100.3(6) yes
O11 . Mn1 . O24 . 88.8(5) yes
N81 . Mn1 . O92 . 166.9(4) yes
N81 . Mn1 . O24 . 96.4(3) yes
O92 . Mn1 . O24 . 96.7(3) yes
O11 2_566 Mn2 . O1 . 89.5(4) yes
O11 2_566 Mn2 . O12 . 88.5(3) yes
O1 . Mn2 . O12 . 175.3(5) yes
O11 2_566 Mn2 . N82 . 83.5(5) yes
O1 . Mn2 . N82 . 87.6(4) yes
O12 . Mn2 . N82 . 88.0(4) yes
O11 2_566 Mn2 . O93 . 96.2(4) yes
O1 . Mn2 . O93 . 92.5(4) yes
O12 . Mn2 . O93 . 92.0(4) yes
N82 . Mn2 . O93 . 179.8(4) yes
O11 2_566 Mn2 . O15 . 169.5(4) yes
O1 . Mn2 . O15 . 86.1(4) yes
O12 . Mn2 . O15 . 95.2(3) yes
N82 . Mn2 . O15 . 86.7(5) yes
O93 . Mn2 . O15 . 93.5(4) yes
Mn1 . Mn3 . O1 . 31.1(4) yes
Mn1 . Mn3 . O91 . 62.5(2) yes
O1 . Mn3 . O91 . 93.2(5) yes
Mn1 . Mn3 . O13 . 151.0(4) yes
O1 . Mn3 . O13 . 176.2(3) yes
O91 . Mn3 . O13 . 88.6(4) yes
Mn1 . Mn3 . N83 . 117.2(3) yes
O1 . Mn3 . N83 . 86.0(5) yes
O91 . Mn3 . N83 . 170.6(5) yes
O13 . Mn3 . N83 . 91.6(5) yes
Mn1 . Mn3 . O16 . 83.5(3) yes
O1 . Mn3 . O16 . 87.0(3) yes
O91 . Mn3 . O16 . 92.1(4) yes
O13 . Mn3 . O16 . 96.4(3) yes
N83 . Mn3 . O16 . 97.3(5) yes
Mn1 . Mn3 . O17 . 89.6(3) yes
O1 . Mn3 . O17 . 84.5(3) yes
O91 . Mn3 . O17 . 89.3(4) yes
O13 . Mn3 . O17 . 92.1(3) yes
N83 . Mn3 . O17 . 81.3(5) yes
O16 . Mn3 . O17 . 171.5(2) yes
Mn1 . O1 . Mn2 . 121.6(4) yes
Mn1 . O1 . Mn3 . 118.1(5) yes
Mn2 . O1 . Mn3 . 119.2(6) yes
Mn2 2_566 O11 . Mn1 . 115.9(3) yes
Mn2 2_566 O11 . C11 . 116.1(8) yes
Mn1 . O11 . C11 . 113.0(6) yes
O11 . C11 . C21 . 116.26(9) yes
O11 . C11 . C61 . 124.5(6) yes
C21 . C11 . C61 . 118.0(7) yes
C11 . C21 . C31 . 119.45(9) yes
C11 . C21 . H211 . 118.0 no
C31 . C21 . H211 . 122.2 no
C21 . C31 . C41 . 121.13(9) yes
C21 . C31 . H311 . 119.3 no
C41 . C31 . H311 . 119.2 no
C31 . C41 . C51 . 120.2(5) yes
C31 . C41 . H411 . 120.6 no
C51 . C41 . H411 . 119.2 no
C41 . C51 . C61 . 119.9(7) yes
C41 . C51 . H511 . 120.9 no
C61 . C51 . H511 . 119.2 no
C51 . C61 . C11 . 119.3(11) yes
C51 . C61 . C71 . 116.1(8) yes
C11 . C61 . C71 . 124.5(9) yes
C61 . C71 . N81 . 117.2(7) yes
C61 . C71 . C101 . 119.6(13) yes
N81 . C71 . C101 . 121.2(11) yes
Mn1 . N81 . C71 . 128.3(9) yes
Mn1 . N81 . O91 . 116.5(8) yes
C71 . N81 . O91 . 115.1(7) yes
N81 . O91 . Mn3 . 115.8(6) yes
C71 . C101 . C111 . 109.2(7) yes
C71 . C101 . H1011 . 109.8 no
C111 . C101 . H1011 . 105.1 no
C71 . C101 . H1012 . 114.3 no
C111 . C101 . H1012 . 108.4 no
H1011 . C101 . H1012 . 109.7 no
C101 . C111 . H1111 . 114.1 no
C101 . C111 . H1112 . 110.1 no
H1111 . C111 . H1112 . 107.9 no
C101 . C111 . H1113 . 108.9 no
H1111 . C111 . H1113 . 110.7 no
H1112 . C111 . H1113 . 104.7 no
C71 . C121 . C131 . 108.8(8) yes
C71 . C121 . H1211 . 107.4 no
C131 . C121 . H1211 . 111.0 no
C71 . C121 . H1212 . 110.4 no
C131 . C121 . H1212 . 110.9 no
H1211 . C121 . H1212 . 108.3 no
C121 . C131 . H1311 . 106.4 no
C121 . C131 . H1312 . 108.7 no
H1311 . C131 . H1312 . 104.5 no
C121 . C131 . H1313 . 111.9 no
H1311 . C131 . H1313 . 110.9 no
H1312 . C131 . H1313 . 113.9 no
Mn2 . O12 . C12 . 121.9(4) yes
O12 . C12 . C22 . 116.26(9) yes
O12 . C12 . C62 . 122.1(7) yes
C22 . C12 . C62 . 121.6(8) yes
C12 . C22 . C32 . 119.48(9) yes
C12 . C22 . H221 . 118.3 no
C32 . C22 . H221 . 122.0 no
C22 . C32 . C42 . 121.16(9) yes
C22 . C32 . H321 . 119.0 no
C42 . C32 . H321 . 119.5 no
C32 . C42 . C52 . 119.4(7) yes
C32 . C42 . H421 . 119.6 no
C52 . C42 . H421 . 121.0 no
C42 . C52 . C62 . 119.4(16) yes
C42 . C52 . H521 . 122.0 no
C62 . C52 . H521 . 118.6 no
C52 . C62 . C12 . 116.8(17) yes
C52 . C62 . C72 . 116.3(15) yes
C12 . C62 . C72 . 126.6(10) yes
C62 . C72 . N82 . 112.6(16) yes
C62 . C72 . C102 . 124.4(9) yes
N82 . C72 . C102 . 122.9(19) yes
Mn2 . N82 . C72 . 131.2(17) yes
Mn2 . N82 . O92 . 114.8(6) yes
C72 . N82 . O92 . 114.0(17) yes
N82 . O92 . Mn1 . 115.6(11) yes
N82 . O92 . Mn1 2_566 106.8(5) yes
Mn1 . O92 . Mn1 2_566 94.3(3) yes
C72 . C102 . C112 . 97.7(13) yes
C72 . C102 . H1021 . 110.1 no
C112 . C102 . H1021 . 112.9 no
C72 . C102 . H1022 . 113.2 no
C112 . C102 . H1022 . 110.2 no
H1021 . C102 . H1022 . 112.0 no
C102 . C112 . H1121 . 105.4 no
C102 . C112 . H1122 . 108.7 no
H1121 . C112 . H1122 . 104.7 no
C102 . C112 . H1123 . 113.0 no
H1121 . C112 . H1123 . 110.0 no
H1122 . C112 . H1123 . 114.3 no
Mn3 . O13 . C13 . 119.9(6) yes
O13 . C13 . C23 . 116.26(9) yes
O13 . C13 . C63 . 124.5(9) yes
C23 . C13 . C63 . 119.2(9) yes
C13 . C23 . C33 . 119.49(9) yes
C13 . C23 . H231 . 118.7 no
C33 . C23 . H231 . 121.8 no
C23 . C33 . C43 . 121.18(9) yes
C23 . C33 . H331 . 119.1 no
C43 . C33 . H331 . 119.7 no
C33 . C43 . C53 . 121.9(12) yes
C33 . C43 . H431 . 118.9 no
C53 . C43 . H431 . 119.2 no
C43 . C53 . C63 . 117.2(19) yes
C43 . C53 . H531 . 121.2 no
C63 . C53 . H531 . 121.5 no
C53 . C63 . C13 . 120.5(9) yes
C53 . C63 . C73 . 112.7(19) yes
C13 . C63 . C73 . 126.8(20) yes
C63 . C73 . N83 . 110.2(16) yes
C63 . C73 . C103 . 121.4(14) yes
N83 . C73 . C103 . 126.5(10) yes
C73 . N83 . Mn3 . 129.0(6) yes
C73 . N83 . O93 . 104.0(14) yes
Mn3 . N83 . O93 . 127.0(14) yes
N83 . O93 . Mn2 . 106.1(8) yes
C73 . C103 . C113 . 107.3(12) yes
C73 . C103 . H1031 . 113.9 no
C113 . C103 . H1031 . 109.4 no
C73 . C103 . H1032 . 112.7 no
C113 . C103 . H1032 . 109.6 no
H1031 . C103 . H1032 . 104.0 no
C103 . C113 . H1131 . 109.2 no
C103 . C113 . H1132 . 108.1 no
H1131 . C113 . H1132 . 108.5 no
C103 . C113 . H1133 . 108.4 no
H1131 . C113 . H1133 . 109.6 no
H1132 . C113 . H1133 . 112.9 no
Mn1 . O24 . C14 . 145.8(15) yes
O24 . C14 . O14 . 122.5(10) yes
O24 . C14 . C24 . 124(3) yes
O14 . C14 . C24 . 114(2) yes
C14 . C24 . C34 . 128(2) yes
C14 . C24 . C114 . 115.7(17) yes
C34 . C24 . C114 . 116.1(10) yes
C24 . C34 . C44 . 125(2) yes
C24 . C34 . H341 . 117.5 no
C44 . C34 . H341 . 117.8 no
C34 . C44 . C54 . 119.7(18) yes
C34 . C44 . H441 . 118.4 no
C54 . C44 . H441 . 121.9 no
C44 . C54 . C64 . 123.2(17) yes
C44 . C54 . C104 . 115.5(11) yes
C64 . C54 . C104 . 121.3(16) yes
C54 . C64 . C74 . 124(3) yes
C54 . C64 . H641 . 116.5 no
C74 . C64 . H641 . 119.2 no
C64 . C74 . C84 . 120.9(14) yes
C64 . C74 . H741 . 121.0 no
C84 . C74 . H741 . 118.1 no
C74 . C84 . C94 . 110(2) yes
C74 . C84 . H841 . 121.9 no
C94 . C84 . H841 . 128.2 no
C84 . C94 . C104 . 129.0(16) yes
C84 . C94 . H941 . 114.2 no
C104 . C94 . H941 . 116.8 no
C54 . C104 . C94 . 114.4(11) yes
C54 . C104 . C114 . 121.5(13) yes
C94 . C104 . C114 . 124.1(12) yes
C104 . C114 . C24 . 122.0(11) yes
C104 . C114 . H1141 . 118.4 no
C24 . C114 . H1141 . 119.5 no
Mn2 . O15 . C25 . 109.5(5) yes
Mn2 . O15 . H15 . 116.5 no
C25 . O15 . H15 . 132.6 no
O15 . C25 . C35 . 106.6(7) yes
O15 . C25 . H251 . 105.1 no
C35 . C25 . H251 . 103.3 no
O15 . C25 . H252 . 116.0 no
C35 . C25 . H252 . 114.4 no
H251 . C25 . H252 . 110.4 no
C25 . C35 . H351 . 112.5 no
C25 . C35 . H352 . 113.0 no
H351 . C35 . H352 . 111.8 no
C25 . C35 . H353 . 104.8 no
H351 . C35 . H353 . 109.0 no
H352 . C35 . H353 . 105.1 no
Mn3 . O16 . C26 . 123.9(6) yes
Mn3 . O16 . H16 . 122.1 no
C26 . O16 . H16 . 110.3 no
O16 . C26 . C36 . 116.0(11) yes
O16 . C26 . H261 . 107.8 no
C36 . C26 . H261 . 106.9 no
O16 . C26 . H262 . 109.4 no
C36 . C26 . H262 . 107.7 no
H261 . C26 . H262 . 108.8 no
C26 . C36 . H361 . 110.6 no
C26 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 108.0 no
C26 . C36 . H363 . 110.0 no
H361 . C36 . H363 . 109.1 no
H362 . C36 . H363 . 109.0 no
Mn3 . O17 . H171 . 120.7 no
Mn3 . O17 . H172 . 119.6 no
H171 . O17 . H172 . 119.7 no