# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       gspapaef@chem.uoa.gr

#looking for refcif

_publ_contact_author_name        'Giannis Papaefstathiou'
_publ_requested_coeditor_name    A.Prescimone@ed.ac.uk
loop_
_publ_author_name
'Giannis Papaefstathiou'
'Euan Brechin'

data_eb0046
_database_code_depnum_ccdc_archive 'CCDC 854564'
#TrackingRef '- complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_exptl_crystal_recrystallization_method 'slow evaporation of MeOH solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C221 H206 Mn24 N24 O98, C H4 O, 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C224 H220 Mn24 N24 O101.50'
_chemical_formula_weight         6190.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5838(4)
_cell_length_b                   19.5656(5)
_cell_length_c                   25.6050(6)
_cell_angle_alpha                99.792(2)
_cell_angle_beta                 90.436(2)
_cell_angle_gamma                97.756(2)
_cell_volume                     6152.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18019
_cell_measurement_theta_min      2.3119
_cell_measurement_theta_max      73.5374
_exptl_crystal_description       rhomboid
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2121
_exptl_crystal_size_mid          0.1266
_exptl_crystal_size_min          0.0279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    10.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2733
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            121047
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         73.70
_reflns_number_total             24245
_reflns_number_gt                10819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

#==============================================================================
The Following Model and Quality ALERTS were generated - (Acta-Mode) <<<
#==============================================================================
Format: alert-number_ALERT_alert-type_alert-level text

413_ALERT_2_A Short Inter XH3 .. XHn H2Q1 .. H1Z1 .. 1.87 Ang.
415_ALERT_2_A Short Inter D-H..H-X H2Z .. H2S4 .. 1.16 Ang.
415_ALERT_2_A Short Inter D-H..H-X H2Z .. H2S6 .. 1.77 Ang.
432_ALERT_2_A Short Inter X...Y Contact O2Z .. C2Z .. 1.85 Ang.
432_ALERT_2_A Short Inter X...Y Contact O2Z .. C2S' .. 2.37 Ang.
417_ALERT_2_B Short Inter D-H..H-D H1S .. H2Z .. 1.58 Ang.
420_ALERT_2_B D-H Without Acceptor O1R - *H1R' ... ?

There is disorder in some ligands and the solvent region. This causes the
appearance of conflicts which don't necessarily exist.

201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2
222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.49 Ratio
241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1S
213_ALERT_2_C Atom O12K has ADP max/min Ratio ............. 3.50 prola
220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.27 Ratio
220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.50 Ratio
230_ALERT_2_C Hirshfeld Test Diff for O1V -- C2V .. 5.37 su
232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn8 -- O1F .. 8.37 su
234_ALERT_4_C Large Hirshfeld Difference O1Q -- C2Q .. 0.17 Ang.
234_ALERT_4_C Large Hirshfeld Difference C4L -- C5L .. 0.17 Ang.
241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1R
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5F
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn6
369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1K - C11K ... 1.53 Ang.
411_ALERT_2_C Short Inter H...H Contact H4C .. H2R3 .. 2.14 Ang.
430_ALERT_2_C Short Inter D...A Contact O2J .. O3Z .. 2.89 Ang.
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 40.30 Deg.
O1P -C2P' -H1P' 1.555 1.555 1.555
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 0.50 Deg.
C2R -O1R -H1R' 1.555 1.555 1.555
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 0.60 Deg.
O1R -C2R -H1R' 1.555 1.555 1.555
779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 40.40 Deg.
C2S' -O1S -C2S 1.555 1.555 1.555
804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 4 Times
301_ALERT_3_G Note Main Residue Disorder .................... 1.00 Perc.
302_ALERT_4_G Note Anion/Solvent Disorder .................... 25.00 Perc.

Disordered ligands are responsible for these apparent discontinuities.

026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 Perc.
910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 17
912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 624
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 12

The data were quite weak and poor quality. Completeness meets IUCr limits.

041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O3Z

This is a water molecule for which hydrogen atoms could not be located or
easily placed. This affects F000 etc also.

601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 49.00 A**3

Ok squeeze was not used and residual density is not in this location.

344_ALERT_2_G Check sp? Angle Range in Solvent/Ion for .... C2Z

154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 200 Deg.
720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 44
760_ALERT_1_G CIF Contains no Torsion Angles ................. ?

No action taken
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24245
_refine_ls_number_parameters     1672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49667(10) 0.89705(6) 0.22439(4) 0.0306(3) Uani 1 1 d . . .
Mn2 Mn 0.34159(10) 0.85424(6) 0.31840(4) 0.0290(3) Uani 1 1 d . A .
Mn3 Mn 0.56849(10) 0.79531(6) 0.29756(5) 0.0310(3) Uani 1 1 d . . .
O1 O 0.4574(4) 0.8393(2) 0.27440(18) 0.0307(12) Uani 1 1 d . . .
C1A C 0.5728(6) 0.9259(4) 0.1219(3) 0.0348(19) Uani 1 1 d . . .
O1A O 0.5206(4) 0.9420(2) 0.16643(19) 0.0360(13) Uani 1 1 d . . .
O2A O 0.6223(4) 0.7823(2) 0.2273(2) 0.0365(13) Uani 1 1 d . . .
C2A C 0.6430(6) 0.8757(4) 0.1153(3) 0.0332(19) Uani 1 1 d . . .
C3A C 0.6956(7) 0.8629(4) 0.0670(3) 0.047(2) Uani 1 1 d . . .
H3A H 0.7430 0.8286 0.0622 0.057 Uiso 1 1 calc R . .
C4A C 0.6798(7) 0.8989(5) 0.0271(3) 0.054(2) Uani 1 1 d . . .
H4A H 0.7158 0.8898 -0.0053 0.064 Uiso 1 1 calc R . .
C5A C 0.6113(8) 0.9484(5) 0.0342(3) 0.054(3) Uani 1 1 d . . .
H5A H 0.6005 0.9737 0.0065 0.065 Uiso 1 1 calc R . .
C6A C 0.5584(7) 0.9620(4) 0.0805(3) 0.045(2) Uani 1 1 d . . .
H6A H 0.5112 0.9964 0.0844 0.054 Uiso 1 1 calc R . .
C21A C 0.6565(6) 0.8324(4) 0.1541(3) 0.0359(19) Uani 1 1 d . . .
H21A H 0.7083 0.8011 0.1478 0.043 Uiso 1 1 calc R . .
N22A N 0.6035(5) 0.8329(3) 0.1969(2) 0.0338(16) Uani 1 1 d . . .
O1B O 0.2146(4) 0.8633(2) 0.35682(19) 0.0315(12) Uani 1 1 d . . .
C1B C 0.1208(6) 0.8779(3) 0.3398(3) 0.0299(17) Uani 1 1 d . . .
C2B C 0.1100(6) 0.9104(3) 0.2945(3) 0.0264(16) Uani 1 1 d . . .
O2B O 0.3672(4) 0.9392(2) 0.23508(19) 0.0330(12) Uani 1 1 d . . .
C3B C 0.0100(6) 0.9259(4) 0.2803(3) 0.038(2) Uani 1 1 d . . .
H3B H 0.0040 0.9484 0.2505 0.045 Uiso 1 1 calc R . .
C4B C -0.0802(6) 0.9097(4) 0.3082(3) 0.0368(19) Uani 1 1 d . . .
H4B H -0.1476 0.9204 0.2975 0.044 Uiso 1 1 calc R . .
C5B C -0.0717(7) 0.8772(4) 0.3526(3) 0.039(2) Uani 1 1 d . . .
H5B H -0.1336 0.8655 0.3720 0.047 Uiso 1 1 calc R . .
C6B C 0.0270(6) 0.8622(4) 0.3680(3) 0.0321(18) Uani 1 1 d . . .
H6B H 0.0319 0.8408 0.3984 0.039 Uiso 1 1 calc R . .
C21B C 0.1997(6) 0.9294(3) 0.2624(3) 0.0313(18) Uani 1 1 d . . .
H21B H 0.1885 0.9560 0.2355 0.038 Uiso 1 1 calc R . .
N22B N 0.2929(5) 0.9126(3) 0.2682(2) 0.0315(15) Uani 1 1 d . . .
O1C O 0.6748(4) 0.7441(2) 0.3154(2) 0.0363(13) Uani 1 1 d . . .
C1C C 0.6924(7) 0.7195(4) 0.3599(3) 0.0371(19) Uani 1 1 d . . .
C2C C 0.6223(7) 0.7251(4) 0.4021(3) 0.040(2) Uani 1 1 d . . .
O2C O 0.3912(4) 0.8049(3) 0.36986(19) 0.0352(13) Uani 1 1 d . . .
C3C C 0.6433(8) 0.6953(5) 0.4463(4) 0.057(3) Uani 1 1 d . . .
H3C H 0.5936 0.6958 0.4741 0.069 Uiso 1 1 calc R . .
C4C C 0.7366(9) 0.6645(5) 0.4502(4) 0.069(3) Uani 1 1 d . . .
H4C H 0.7529 0.6471 0.4813 0.083 Uiso 1 1 calc R . .
C5C C 0.8044(9) 0.6600(5) 0.4083(4) 0.071(3) Uani 1 1 d . . .
H5C H 0.8663 0.6374 0.4100 0.085 Uiso 1 1 calc R . .
C6C C 0.7837(8) 0.6880(5) 0.3636(3) 0.052(2) Uani 1 1 d . . .
H6C H 0.8324 0.6856 0.3353 0.063 Uiso 1 1 calc R . .
C21C C 0.5233(7) 0.7557(4) 0.4024(3) 0.040(2) Uani 1 1 d . . .
H21C H 0.4796 0.7547 0.4324 0.048 Uiso 1 1 calc R . .
N22C N 0.4910(5) 0.7842(3) 0.3640(2) 0.0309(15) Uani 1 1 d . . .
O1P O 0.2582(4) 0.7573(3) 0.2643(2) 0.0483(15) Uani 1 1 d . . .
H1P H 0.2943 0.7539 0.2367 0.072 Uiso 0.65(2) 1 d PR A 1
H1P' H 0.2692 0.7235 0.2789 0.072 Uiso 0.35(2) 1 d PR A 2
C2P C 0.1521(10) 0.7423(7) 0.2465(6) 0.043(4) Uiso 0.65(2) 1 d P A 1
H2P1 H 0.1404 0.6962 0.2238 0.065 Uiso 0.65(2) 1 calc PR A 1
H2P2 H 0.1354 0.7779 0.2262 0.065 Uiso 0.65(2) 1 calc PR A 1
H2P3 H 0.1054 0.7422 0.2770 0.065 Uiso 0.65(2) 1 calc PR A 1
C2P' C 0.178(2) 0.7156(14) 0.2753(12) 0.054(9) Uiso 0.35(2) 1 d P A 2
H2P4 H 0.1584 0.6784 0.2447 0.081 Uiso 0.35(2) 1 calc PR A 2
H2P5 H 0.1171 0.7415 0.2839 0.081 Uiso 0.35(2) 1 calc PR A 2
H2P6 H 0.1968 0.6950 0.3059 0.081 Uiso 0.35(2) 1 calc PR A 2
O1Q O 0.4220(4) 0.9551(2) 0.36940(19) 0.0377(13) Uani 1 1 d . . .
H1Q H 0.4029 0.9529 0.4005 0.056 Uiso 1 1 d R A .
C2Q C 0.4077(8) 1.0277(4) 0.3605(4) 0.067(3) Uani 1 1 d . A .
H2Q1 H 0.4496 1.0626 0.3875 0.101 Uiso 1 1 calc R . .
H2Q2 H 0.3316 1.0335 0.3629 0.101 Uiso 1 1 calc R . .
H2Q3 H 0.4326 1.0341 0.3252 0.101 Uiso 1 1 calc R . .
C1D C 0.6873(6) 1.0173(4) 0.3614(3) 0.0303(17) Uani 1 1 d . . .
C2D C 0.7280(6) 1.0780(3) 0.3435(3) 0.0294(17) Uani 1 1 d . . .
H2D H 0.7257 1.0795 0.3067 0.035 Uiso 1 1 calc R . .
C3D C 0.7717(6) 1.1364(3) 0.3788(3) 0.0289(17) Uani 1 1 d . . .
C4D C 0.7706(6) 1.1341(4) 0.4326(3) 0.0356(19) Uani 1 1 d . . .
H4D H 0.8026 1.1739 0.4570 0.043 Uiso 1 1 calc R . .
C5D C 0.7240(6) 1.0756(4) 0.4516(3) 0.038(2) Uani 1 1 d . . .
C6D C 0.6836(6) 1.0156(4) 0.4148(3) 0.038(2) Uani 1 1 d . . .
H6D H 0.6537 0.9740 0.4269 0.046 Uiso 1 1 calc R . .
C11D C 0.6435(6) 0.9531(4) 0.3219(3) 0.0350(19) Uani 1 1 d . . .
O12D O 0.6514(4) 0.8944(2) 0.33314(19) 0.0350(13) Uani 1 1 d . . .
O13D O 0.6062(4) 0.9647(2) 0.27781(19) 0.0354(13) Uani 1 1 d . . .
C31D C 0.8249(6) 1.2016(4) 0.3605(3) 0.0343(19) Uani 1 1 d . . .
O32D O 0.8669(5) 1.2508(3) 0.3956(2) 0.0477(16) Uani 1 1 d . . .
O33D O 0.8240(4) 1.2017(2) 0.31098(19) 0.0344(12) Uani 1 1 d . . .
C51D C 0.7152(7) 1.0764(4) 0.5094(3) 0.045(2) Uani 1 1 d . . .
O52D O 0.6491(5) 1.0348(3) 0.5277(2) 0.065(2) Uani 1 1 d . . .
O53D O 0.7746(4) 1.1284(2) 0.53846(19) 0.0402(14) Uani 1 1 d . . .
H53D H 0.7662 1.1258 0.5706 0.060 Uiso 1 1 calc R . .
Mn4 Mn 1.04453(11) 1.28534(6) 0.38542(5) 0.0357(3) Uani 1 1 d . . .
Mn5 Mn 0.93721(10) 1.25960(5) 0.26757(4) 0.0284(3) Uani 1 1 d . . .
Mn6 Mn 0.99818(11) 1.41814(6) 0.33252(5) 0.0369(3) Uani 1 1 d . B .
O2 O 1.0038(4) 1.3223(2) 0.32648(18) 0.0341(13) Uani 1 1 d . . .
O1E O 1.0809(5) 1.2438(3) 0.4419(2) 0.0534(17) Uani 1 1 d . . .
C1E C 1.0848(7) 1.1762(4) 0.4444(3) 0.046(2) Uani 1 1 d . . .
C2E C 1.0747(7) 1.1231(4) 0.3993(3) 0.041(2) Uani 1 1 d . . .
O2E O 1.0365(4) 1.1945(2) 0.28015(18) 0.0348(13) Uani 1 1 d . . .
C3E C 1.0796(8) 1.0539(4) 0.4072(3) 0.052(3) Uani 1 1 d . . .
H3E H 1.0709 1.0172 0.3774 0.062 Uiso 1 1 calc R . .
C4E C 1.0964(10) 1.0379(5) 0.4563(4) 0.072(3) Uani 1 1 d . . .
H4E H 1.1031 0.9912 0.4601 0.087 Uiso 1 1 calc R . .
C5E C 1.1038(9) 1.0906(5) 0.5004(4) 0.073(3) Uani 1 1 d . . .
H5E H 1.1114 1.0793 0.5348 0.087 Uiso 1 1 calc R . .
C6E C 1.1001(9) 1.1593(5) 0.4950(3) 0.064(3) Uani 1 1 d . . .
H6E H 1.1079 1.1951 0.5254 0.077 Uiso 1 1 calc R . .
C21E C 1.0594(6) 1.1337(4) 0.3467(3) 0.038(2) Uani 1 1 d . . .
H21E H 1.0551 1.0942 0.3191 0.046 Uiso 1 1 calc R . .
N22E N 1.0506(5) 1.1951(3) 0.3337(2) 0.0340(15) Uani 1 1 d . . .
C1F C 0.7654(7) 1.2083(4) 0.1887(3) 0.038(2) Uani 1 1 d . . .
O1F O 0.8695(4) 1.2042(2) 0.20316(18) 0.0297(12) Uani 1 1 d . . .
O2F O 0.9303(5) 1.4048(2) 0.2638(2) 0.0433(14) Uani 1 1 d . . .
C2F C 0.7243(6) 1.2723(4) 0.1949(3) 0.0375(19) Uani 1 1 d . . .
C3F C 0.6198(7) 1.2734(4) 0.1769(3) 0.048(2) Uani 1 1 d . . .
H3F H 0.5917 1.3167 0.1819 0.057 Uiso 1 1 calc R . .
C4F C 0.5563(8) 1.2141(5) 0.1520(4) 0.071(3) Uani 1 1 d . . .
H4F H 0.4852 1.2158 0.1401 0.085 Uiso 1 1 calc R . .
C5F C 0.5983(8) 1.1522(5) 0.1450(5) 0.086(4) Uani 1 1 d . . .
H5F H 0.5551 1.1105 0.1283 0.103 Uiso 1 1 calc R . .
C6F C 0.7032(7) 1.1490(4) 0.1617(4) 0.057(3) Uani 1 1 d . . .
H6F H 0.7318 1.1059 0.1545 0.069 Uiso 1 1 calc R . .
C21F C 0.7858(7) 1.3368(4) 0.2201(3) 0.041(2) Uani 1 1 d . . .
H21F H 0.7606 1.3794 0.2163 0.049 Uiso 1 1 calc R . .
N22F N 0.8732(5) 1.3404(3) 0.2478(2) 0.0357(16) Uani 1 1 d . . .
O1G O 1.0096(5) 1.5152(3) 0.3359(2) 0.0516(16) Uani 1 1 d . . .
C1G C 1.0495(7) 1.5679(4) 0.3739(3) 0.043(2) Uani 1 1 d . . .
C2G C 1.0755(7) 1.5586(4) 0.4260(3) 0.042(2) Uani 1 1 d . . .
O2G O 1.0444(5) 1.3732(3) 0.4316(2) 0.0459(15) Uani 1 1 d . . .
C3G C 1.1074(7) 1.6171(4) 0.4649(4) 0.052(2) Uani 1 1 d . . .
H3G H 1.1190 1.6112 0.5005 0.062 Uiso 1 1 calc R . .
C4G C 1.1221(8) 1.6832(5) 0.4523(4) 0.068(3) Uani 1 1 d . . .
H4G H 1.1412 1.7230 0.4792 0.082 Uiso 1 1 calc R . .
C5G C 1.1084(8) 1.6915(4) 0.3991(4) 0.069(3) Uani 1 1 d . . .
H5G H 1.1248 1.7364 0.3893 0.082 Uiso 1 1 calc R . .
C6G C 1.0714(8) 1.6343(4) 0.3618(4) 0.060(3) Uani 1 1 d . . .
H6G H 1.0603 1.6405 0.3262 0.072 Uiso 1 1 calc R . .
C21G C 1.0704(6) 1.4904(4) 0.4402(3) 0.041(2) Uani 1 1 d . . .
H21G H 1.0859 1.4886 0.4763 0.049 Uiso 1 1 calc R . .
N22G N 1.0468(5) 1.4313(3) 0.4086(2) 0.0379(16) Uani 1 1 d . . .
O1R O 1.2198(5) 1.3202(3) 0.3720(2) 0.0597(18) Uani 1 1 d . . .
H1R H 1.2307 1.3081 0.3396 0.089 Uiso 1 1 d R . .
H1R' H 1.2656 1.3046 0.3891 0.089 Uiso 0.50 1 d PR . .
C2R C 1.3057(12) 1.2917(8) 0.4044(6) 0.038(4) Uiso 0.50 1 d P . .
H2R1 H 1.3778 1.3103 0.3949 0.057 Uiso 0.50 1 calc PR . .
H2R2 H 1.2961 1.2405 0.3960 0.057 Uiso 0.50 1 calc PR . .
H2R3 H 1.2965 1.3066 0.4424 0.057 Uiso 0.50 1 calc PR . .
O1S O 0.8287(6) 1.4069(5) 0.3634(3) 0.099(3) Uani 1 1 d . . .
H1S H 0.8287 1.3859 0.3960 0.148 Uiso 0.66(2) 1 d PR B 1
H1S' H 0.7807 1.3744 0.3367 0.148 Uiso 0.34(2) 1 d PR B 2
C2S C 0.7805(14) 1.4811(9) 0.3768(7) 0.077(6) Uiso 0.66(2) 1 d P B 1
H2S1 H 0.7077 1.4728 0.3900 0.115 Uiso 0.66(2) 1 calc PR B 1
H2S2 H 0.7783 1.5017 0.3446 0.115 Uiso 0.66(2) 1 calc PR B 1
H2S3 H 0.8264 1.5132 0.4040 0.115 Uiso 0.66(2) 1 calc PR B 1
C2S' C 0.775(2) 1.4351(13) 0.3940(10) 0.041(8) Uiso 0.34(2) 1 d P B 2
H2S4 H 0.7026 1.4082 0.3917 0.061 Uiso 0.34(2) 1 calc PR B 2
H2S5 H 0.7700 1.4820 0.3864 0.061 Uiso 0.34(2) 1 calc PR B 2
H2S6 H 0.8055 1.4389 0.4298 0.061 Uiso 0.34(2) 1 calc PR B 2
O1T O 1.1511(5) 1.4217(3) 0.2872(3) 0.0647(19) Uani 1 1 d . . .
H1T H 1.1666 1.3808 0.2839 0.097 Uiso 1 1 d R B .
C2T C 1.2464(7) 1.4627(5) 0.2984(5) 0.085(4) Uani 1 1 d . B .
H2T1 H 1.2965 1.4503 0.2704 0.127 Uiso 1 1 calc R . .
H2T2 H 1.2755 1.4557 0.3324 0.127 Uiso 1 1 calc R . .
H2T3 H 1.2365 1.5119 0.3006 0.127 Uiso 1 1 calc R . .
Mn7 Mn 1.17022(9) 1.21629(6) 0.22098(4) 0.0275(3) Uani 1 1 d . . .
Mn8 Mn 0.98153(11) 1.19823(6) 0.13038(5) 0.0390(3) Uani 1 1 d . . .
Mn9 Mn 1.06618(10) 1.06120(6) 0.16377(5) 0.0308(3) Uani 1 1 d . . .
O3 O 1.0690(4) 1.1587(2) 0.17195(18) 0.0284(12) Uani 1 1 d . . .
O1H O 1.2674(4) 1.2717(3) 0.27209(18) 0.0347(12) Uani 1 1 d . . .
C1H C 1.3693(7) 1.2614(4) 0.2778(3) 0.044(2) Uani 1 1 d . . .
C2H C 1.3997(7) 1.1941(5) 0.2713(3) 0.044(2) Uani 1 1 d . . .
O2H O 1.1665(4) 1.0678(2) 0.2223(2) 0.0375(13) Uani 1 1 d . . .
C3H C 1.5070(8) 1.1874(6) 0.2836(3) 0.061(3) Uani 1 1 d . . .
H3H H 1.5273 1.1419 0.2807 0.073 Uiso 1 1 calc R . .
C4H C 1.5823(8) 1.2443(6) 0.2993(4) 0.069(3) Uani 1 1 d . . .
H4H H 1.6541 1.2386 0.3072 0.082 Uiso 1 1 calc R . .
C5H C 1.5525(8) 1.3102(6) 0.3036(4) 0.073(3) Uani 1 1 d . . .
H5H H 1.6053 1.3499 0.3140 0.088 Uiso 1 1 calc R . .
C6H C 1.4479(7) 1.3206(5) 0.2930(3) 0.055(3) Uani 1 1 d . . .
H6H H 1.4295 1.3666 0.2960 0.066 Uiso 1 1 calc R . .
C21H C 1.3243(7) 1.1315(4) 0.2540(3) 0.042(2) Uani 1 1 d . . .
H21H H 1.3458 1.0876 0.2572 0.050 Uiso 1 1 calc R . .
N22H N 1.2302(5) 1.1317(3) 0.2347(2) 0.0344(15) Uani 1 1 d . . .
O1I O 0.9035(4) 1.2396(2) 0.0869(2) 0.0428(14) Uani 1 1 d . . .
C1I C 0.9153(7) 1.3049(4) 0.0752(3) 0.0353(19) Uani 1 1 d . . .
C2I C 0.9844(6) 1.3600(3) 0.1057(3) 0.0283(17) Uani 1 1 d . . .
O2I O 1.0876(4) 1.2946(2) 0.21676(17) 0.0291(12) Uani 1 1 d . . .
C3I C 0.9926(6) 1.4266(4) 0.0908(3) 0.0329(18) Uani 1 1 d . . .
H3I H 1.0396 1.4642 0.1108 0.040 Uiso 1 1 calc R . .
C4I C 0.9353(6) 1.4391(4) 0.0485(3) 0.038(2) Uani 1 1 d . . .
H4I H 0.9411 1.4844 0.0392 0.046 Uiso 1 1 calc R . .
C5I C 0.8683(7) 1.3828(4) 0.0197(3) 0.041(2) Uani 1 1 d . . .
H5I H 0.8289 1.3901 -0.0102 0.050 Uiso 1 1 calc R . .
C6I C 0.8567(7) 1.3173(4) 0.0327(3) 0.039(2) Uani 1 1 d . . .
H6I H 0.8085 1.2804 0.0127 0.047 Uiso 1 1 calc R . .
C21I C 1.0417(6) 1.3526(3) 0.1531(3) 0.0273(17) Uani 1 1 d . . .
H21I H 1.0784 1.3933 0.1748 0.033 Uiso 1 1 calc R . .
N22I N 1.0444(5) 1.2925(3) 0.1668(2) 0.0282(14) Uani 1 1 d . . .
C1J C 1.0241(6) 0.9154(4) 0.1150(3) 0.036(2) Uani 1 1 d . . .
O1J O 1.0531(4) 0.9641(2) 0.1571(2) 0.0385(13) Uani 1 1 d . . .
O2J O 0.9253(5) 1.1101(2) 0.0906(2) 0.0458(15) Uani 1 1 d . . .
C2J C 0.9764(6) 0.9292(4) 0.0687(3) 0.037(2) Uani 1 1 d . . .
C3J C 0.9495(6) 0.8741(4) 0.0248(3) 0.043(2) Uani 1 1 d . . .
H3J H 0.9181 0.8832 -0.0068 0.052 Uiso 1 1 calc R . .
C4J C 0.9693(7) 0.8072(4) 0.0283(4) 0.053(3) Uani 1 1 d . . .
H4J H 0.9539 0.7705 -0.0012 0.064 Uiso 1 1 calc R . .
C5J C 1.0114(7) 0.7940(4) 0.0747(4) 0.048(2) Uani 1 1 d . . .
H5J H 1.0224 0.7474 0.0768 0.058 Uiso 1 1 calc R . .
C6J C 1.0380(7) 0.8457(4) 0.1182(4) 0.045(2) Uani 1 1 d . . .
H6J H 1.0655 0.8347 0.1499 0.054 Uiso 1 1 calc R . .
C21J C 0.9454(6) 0.9979(4) 0.0651(3) 0.0374(19) Uani 1 1 d . . .
H21J H 0.9048 1.0020 0.0347 0.045 Uiso 1 1 calc R . .
N22J N 0.9692(5) 1.0517(3) 0.0999(2) 0.0294(14) Uani 1 1 d . . .
O1U O 0.9164(4) 1.0566(2) 0.21422(19) 0.0363(13) Uani 1 1 d . . .
H1U H 0.8942 1.0955 0.2166 0.055 Uiso 1 1 d R . .
C2U C 0.8250(6) 1.0035(4) 0.1975(3) 0.043(2) Uani 1 1 d . . .
H2U1 H 0.7681 1.0091 0.2232 0.064 Uiso 1 1 calc R . .
H2U2 H 0.8468 0.9570 0.1955 0.064 Uiso 1 1 calc R . .
H2U3 H 0.7983 1.0087 0.1625 0.064 Uiso 1 1 calc R . .
O1V O 1.1991(4) 1.0734(3) 0.1067(2) 0.0391(13) Uani 1 1 d . . .
H1V H 1.2133 1.1164 0.1061 0.059 Uiso 1 1 d R . .
C2V C 1.2998(8) 1.0486(6) 0.1132(4) 0.076(3) Uani 1 1 d . . .
H2V1 H 1.3468 1.0591 0.0845 0.113 Uiso 1 1 calc R . .
H2V2 H 1.2875 0.9978 0.1123 0.113 Uiso 1 1 calc R . .
H2V3 H 1.3338 1.0718 0.1474 0.113 Uiso 1 1 calc R . .
C1K C 1.2818(6) 1.3239(4) 0.1044(3) 0.0345(19) Uani 1 1 d . . .
C2K C 1.2479(6) 1.3378(3) 0.0560(3) 0.0295(17) Uani 1 1 d . . .
H2K H 1.2096 1.3014 0.0308 0.035 Uiso 1 1 calc R . .
C3K C 1.2709(6) 1.4062(4) 0.0445(3) 0.0330(18) Uani 1 1 d . . .
C4K C 1.3267(6) 1.4588(4) 0.0815(3) 0.0318(18) Uani 1 1 d . . .
H4K H 1.3413 1.5049 0.0737 0.038 Uiso 1 1 calc R . .
C5K C 1.3618(6) 1.4454(4) 0.1302(3) 0.0306(17) Uani 1 1 d . . .
C6K C 1.3409(6) 1.3766(3) 0.1409(3) 0.0310(18) Uani 1 1 d . . .
H6K H 1.3672 1.3661 0.1731 0.037 Uiso 1 1 calc R . .
C11K C 1.2522(7) 1.2503(4) 0.1169(3) 0.038(2) Uani 1 1 d . . .
O12K O 1.1980(6) 1.2055(3) 0.0833(2) 0.079(3) Uani 1 1 d . . .
O13K O 1.2803(4) 1.2413(2) 0.16192(19) 0.0331(12) Uani 1 1 d . . .
C31K C 1.2379(7) 1.4233(4) -0.0068(3) 0.0379(19) Uani 1 1 d . . .
O32K O 1.1642(4) 1.3749(2) -0.03396(19) 0.0378(13) Uani 1 1 d . . .
H32K H 1.1486 1.3874 -0.0626 0.057 Uiso 1 1 calc R . .
O33K O 1.2745(4) 1.4764(3) -0.0218(2) 0.0405(14) Uani 1 1 d . . .
C51K C 1.4200(6) 1.5049(4) 0.1687(3) 0.0311(18) Uani 1 1 d . . .
O52K O 1.4682(4) 1.4895(2) 0.20856(19) 0.0374(13) Uani 1 1 d . . .
O53K O 1.4136(4) 1.5654(2) 0.16092(19) 0.0331(12) Uani 1 1 d . . .
Mn10 Mn 1.57402(10) 1.56080(6) 0.26245(5) 0.0313(3) Uani 1 1 d . . .
Mn11 Mn 1.50385(10) 1.66434(6) 0.18993(5) 0.0312(3) Uani 1 1 d . . .
Mn12 Mn 1.73237(10) 1.60709(6) 0.17106(5) 0.0313(3) Uani 1 1 d . . .
O4 O 1.6128(4) 1.6202(2) 0.21329(19) 0.0335(12) Uani 1 1 d . . .
O1L O 1.5478(4) 1.5142(2) 0.3197(2) 0.0369(13) Uani 1 1 d . . .
C1L C 1.4846(6) 1.5254(4) 0.3608(3) 0.0362(19) Uani 1 1 d . . .
C2L C 1.4178(6) 1.5788(4) 0.3680(3) 0.0365(19) Uani 1 1 d . . .
O2L O 1.4513(4) 1.6784(2) 0.26067(18) 0.0332(12) Uani 1 1 d . . .
C3L C 1.3566(7) 1.5869(4) 0.4139(3) 0.044(2) Uani 1 1 d . . .
H3L H 1.3127 1.6233 0.4193 0.053 Uiso 1 1 calc R . .
C4L C 1.3582(7) 1.5444(5) 0.4507(3) 0.051(2) Uani 1 1 d . . .
H4L H 1.3171 1.5517 0.4816 0.061 Uiso 1 1 calc R . .
C5L C 1.4206(7) 1.4903(5) 0.4427(3) 0.056(3) Uani 1 1 d . . .
H5L H 1.4194 1.4596 0.4678 0.068 Uiso 1 1 calc R . .
C6L C 1.4851(7) 1.4803(4) 0.3986(3) 0.045(2) Uani 1 1 d . . .
H6L H 1.5285 1.4437 0.3940 0.053 Uiso 1 1 calc R . .
C21L C 1.4112(6) 1.6246(4) 0.3308(3) 0.0362(19) Uani 1 1 d . . .
H21L H 1.3607 1.6568 0.3372 0.043 Uiso 1 1 calc R . .
N22L N 1.4677(5) 1.6261(3) 0.2895(2) 0.0315(15) Uani 1 1 d . . .
O1M O 1.4018(4) 1.7179(2) 0.1708(2) 0.0363(13) Uani 1 1 d . . .
C1M C 1.3890(6) 1.7447(4) 0.1262(3) 0.0348(19) Uani 1 1 d . . .
C2M C 1.4548(6) 1.7314(4) 0.0820(3) 0.0349(19) Uani 1 1 d . . .
O2M O 1.6820(4) 1.6543(2) 0.1189(2) 0.0342(12) Uani 1 1 d . . .
C3M C 1.4364(7) 1.7617(4) 0.0377(3) 0.047(2) Uani 1 1 d . . .
H3M H 1.4779 1.7513 0.0073 0.056 Uiso 1 1 calc R . .
C4M C 1.3604(7) 1.8062(4) 0.0363(4) 0.046(2) Uani 1 1 d . . .
H4M H 1.3491 1.8260 0.0057 0.055 Uiso 1 1 calc R . .
C5M C 1.3013(7) 1.8208(4) 0.0813(4) 0.049(2) Uani 1 1 d . . .
H5M H 1.2506 1.8528 0.0821 0.059 Uiso 1 1 calc R . .
C6M C 1.3149(6) 1.7894(4) 0.1250(3) 0.040(2) Uani 1 1 d . . .
H6M H 1.2717 1.7992 0.1549 0.048 Uiso 1 1 calc R . .
C21M C 1.5484(6) 1.6969(4) 0.0825(3) 0.037(2) Uani 1 1 d . . .
H21M H 1.5881 1.6907 0.0511 0.045 Uiso 1 1 calc R . .
N22M N 1.5819(5) 1.6739(3) 0.1231(2) 0.0325(15) Uani 1 1 d . . .
C1N C 1.9554(6) 1.5923(4) 0.1521(3) 0.0338(18) Uani 1 1 d . . .
O1N O 1.8622(4) 1.6038(2) 0.13434(19) 0.0341(12) Uani 1 1 d . . .
O2N O 1.7057(4) 1.5227(2) 0.2540(2) 0.0351(12) Uani 1 1 d . . .
C2N C 1.9690(6) 1.5630(4) 0.1987(3) 0.0339(19) Uani 1 1 d . . .
C3N C 2.0702(6) 1.5502(4) 0.2140(3) 0.0356(19) Uani 1 1 d . . .
H3N H 2.0772 1.5291 0.2443 0.043 Uiso 1 1 calc R . .
C4N C 2.1592(7) 1.5673(4) 0.1865(3) 0.042(2) Uani 1 1 d . . .
H4N H 2.2277 1.5589 0.1977 0.050 Uiso 1 1 calc R . .
C5N C 2.1474(7) 1.5976(4) 0.1411(3) 0.040(2) Uani 1 1 d . . .
H5N H 2.2089 1.6096 0.1215 0.048 Uiso 1 1 calc R . .
C6N C 2.0503(6) 1.6100(4) 0.1247(3) 0.0345(19) Uani 1 1 d . . .
H6N H 2.0454 1.6310 0.0942 0.041 Uiso 1 1 calc R . .
C21N C 1.8785(6) 1.5410(3) 0.2298(3) 0.0319(18) Uani 1 1 d . . .
H21N H 1.8923 1.5172 0.2580 0.038 Uiso 1 1 calc R . .
N22N N 1.7814(5) 1.5512(3) 0.2220(2) 0.0341(16) Uani 1 1 d . . .
O1W O 1.6546(4) 1.5082(2) 0.1187(2) 0.0383(13) Uani 1 1 d . . .
H1W H 1.6763 1.5111 0.0881 0.057 Uiso 1 1 d R . .
C2W C 1.6634(7) 1.4377(4) 0.1252(3) 0.045(2) Uani 1 1 d . . .
H2W1 H 1.6224 1.4048 0.0966 0.068 Uiso 1 1 calc R . .
H2W2 H 1.6349 1.4297 0.1595 0.068 Uiso 1 1 calc R . .
H2W3 H 1.7390 1.4305 0.1240 0.068 Uiso 1 1 calc R . .
O1X O 1.8151(4) 1.7024(2) 0.2277(2) 0.0388(13) Uani 1 1 d . . .
H1X H 1.7653 1.7221 0.2426 0.058 Uiso 1 1 d R . .
C2X C 1.8894(7) 1.7581(4) 0.2130(4) 0.059(3) Uani 1 1 d . . .
H2X1 H 1.9127 1.7929 0.2447 0.089 Uiso 1 1 calc R . .
H2X2 H 1.8542 1.7804 0.1875 0.089 Uiso 1 1 calc R . .
H2X3 H 1.9519 1.7389 0.1970 0.089 Uiso 1 1 calc R . .
O1Z O 0.639(2) 0.8689(13) 0.5130(10) 0.201(11) Uiso 0.50 1 d P . .
H1Z H 0.6424 0.8437 0.5363 0.302 Uiso 0.50 1 d PR . .
C1Z C 0.5275(16) 0.8848(10) 0.5096(8) 0.068(6) Uiso 0.50 1 d P . .
H1Z1 H 0.5149 0.9202 0.5401 0.101 Uiso 0.50 1 d PR . .
H1Z2 H 0.4763 0.8423 0.5093 0.101 Uiso 0.50 1 d PR . .
H1Z3 H 0.5180 0.9031 0.4768 0.101 Uiso 0.50 1 d PR . .
O2Z O 0.7271(9) 1.3339(6) 0.4327(4) 0.159(4) Uiso 1 1 d . . .
H2Z H 0.7111 1.3621 0.4136 0.238 Uiso 1 1 d R . .
C2Z C 0.6037(15) 1.2781(10) 0.4469(8) 0.206(9) Uiso 1 1 d . . .
H2Z1 H 0.6150 1.2603 0.4798 0.309 Uiso 1 1 d R . .
H2Z2 H 0.5873 1.2387 0.4176 0.309 Uiso 1 1 d R . .
H2Z3 H 0.5437 1.3055 0.4509 0.309 Uiso 1 1 d R . .
O3Z O 0.781(2) 1.0831(14) -0.0010(11) 0.076(8) Uiso 0.25 1 d P . .

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 0.0323(7) 0.0292(6) 0.0281(6) 0.0043(5) 0.0025(6) -0.0022(5)
Mn2 0.0301(7) 0.0268(6) 0.0296(6) 0.0054(5) 0.0026(5) 0.0014(5)
Mn3 0.0303(7) 0.0276(6) 0.0331(7) 0.0034(5) 0.0008(6) -0.0002(5)
O1 0.031(3) 0.025(2) 0.033(3) 0.002(2) -0.002(2) -0.002(2)
C1A 0.033(5) 0.038(4) 0.028(4) 0.005(3) 0.004(4) -0.014(4)
O1A 0.040(3) 0.037(3) 0.031(3) 0.009(2) 0.007(3) -0.001(2)
O2A 0.038(3) 0.032(3) 0.039(3) 0.007(2) 0.004(3) 0.004(2)
C2A 0.033(5) 0.036(4) 0.025(4) 0.003(3) 0.008(3) -0.009(4)
C3A 0.040(5) 0.047(5) 0.052(5) 0.006(4) 0.017(4) 0.000(4)
C4A 0.049(6) 0.074(7) 0.039(5) 0.013(5) 0.013(5) 0.010(5)
C5A 0.055(6) 0.074(7) 0.039(5) 0.027(5) 0.003(5) 0.002(5)
C6A 0.047(6) 0.059(6) 0.030(4) 0.015(4) 0.005(4) -0.002(4)
C21A 0.035(5) 0.034(4) 0.034(4) -0.002(3) 0.003(4) -0.004(4)
N22A 0.037(4) 0.027(3) 0.033(4) 0.005(3) -0.004(3) -0.010(3)
O1B 0.028(3) 0.028(3) 0.037(3) 0.005(2) 0.000(2) 0.000(2)
C1B 0.037(5) 0.021(3) 0.031(4) 0.002(3) 0.003(4) 0.003(3)
C2B 0.022(4) 0.026(4) 0.031(4) 0.005(3) 0.002(3) 0.004(3)
O2B 0.030(3) 0.034(3) 0.039(3) 0.018(2) 0.004(2) 0.003(2)
C3B 0.039(5) 0.030(4) 0.046(5) 0.012(4) 0.012(4) 0.006(4)
C4B 0.028(5) 0.047(5) 0.041(5) 0.015(4) -0.001(4) 0.016(4)
C5B 0.040(5) 0.032(4) 0.046(5) 0.006(4) 0.008(4) 0.003(4)
C6B 0.030(5) 0.039(4) 0.029(4) 0.010(3) 0.006(3) 0.002(4)
C21B 0.038(5) 0.022(4) 0.030(4) 0.003(3) -0.001(4) -0.003(3)
N22B 0.030(4) 0.034(3) 0.030(3) 0.003(3) 0.005(3) 0.002(3)
O1C 0.033(3) 0.035(3) 0.041(3) 0.007(2) 0.001(3) 0.001(2)
C1C 0.039(5) 0.029(4) 0.041(5) 0.001(4) -0.001(4) 0.006(4)
C2C 0.054(6) 0.029(4) 0.037(5) 0.004(4) -0.003(4) 0.007(4)
O2C 0.031(3) 0.040(3) 0.036(3) 0.011(2) -0.001(2) 0.004(2)
C3C 0.061(7) 0.068(6) 0.052(6) 0.016(5) 0.004(5) 0.035(5)
C4C 0.085(9) 0.081(7) 0.053(6) 0.022(6) -0.007(6) 0.037(6)
C5C 0.070(8) 0.084(8) 0.069(7) 0.018(6) 0.007(6) 0.046(6)
C6C 0.056(6) 0.063(6) 0.041(5) 0.011(5) -0.001(5) 0.015(5)
C21C 0.046(6) 0.042(5) 0.030(4) 0.009(4) -0.006(4) 0.005(4)
N22C 0.028(4) 0.025(3) 0.038(4) 0.002(3) -0.003(3) -0.002(3)
O1P 0.029(3) 0.047(3) 0.060(4) -0.009(3) 0.002(3) -0.006(3)
O1Q 0.046(3) 0.033(3) 0.029(3) 0.003(2) -0.001(3) -0.008(3)
C2Q 0.075(8) 0.053(6) 0.066(7) 0.001(5) 0.013(6) -0.009(5)
C1D 0.028(4) 0.028(4) 0.033(4) 0.001(3) 0.001(3) 0.000(3)
C2D 0.028(4) 0.032(4) 0.026(4) 0.002(3) 0.000(3) 0.002(3)
C3D 0.031(4) 0.025(4) 0.031(4) 0.006(3) 0.005(3) 0.004(3)
C4D 0.036(5) 0.039(4) 0.027(4) -0.004(3) 0.002(4) -0.004(4)
C5D 0.044(5) 0.040(4) 0.027(4) 0.007(3) 0.000(4) -0.002(4)
C6D 0.042(5) 0.037(4) 0.036(4) 0.005(4) -0.002(4) 0.004(4)
C11D 0.024(4) 0.036(4) 0.040(5) -0.001(4) 0.003(4) -0.004(4)
O12D 0.036(3) 0.026(3) 0.038(3) 0.000(2) -0.003(3) -0.004(2)
O13D 0.040(3) 0.030(3) 0.031(3) 0.003(2) 0.000(3) -0.009(2)
C31D 0.030(5) 0.031(4) 0.040(5) 0.003(4) 0.011(4) -0.002(3)
O32D 0.059(4) 0.038(3) 0.034(3) -0.009(2) 0.012(3) -0.018(3)
O33D 0.038(3) 0.033(3) 0.030(3) 0.007(2) 0.004(2) -0.004(2)
C51D 0.067(6) 0.034(4) 0.030(4) 0.007(4) -0.006(4) -0.014(4)
O52D 0.098(5) 0.052(4) 0.033(3) 0.007(3) 0.000(3) -0.032(4)
O53D 0.049(4) 0.040(3) 0.029(3) 0.010(2) -0.001(3) -0.011(3)
Mn4 0.0443(8) 0.0307(6) 0.0307(7) 0.0039(5) 0.0005(6) 0.0021(6)
Mn5 0.0309(7) 0.0240(6) 0.0292(6) 0.0043(5) -0.0001(5) 0.0006(5)
Mn6 0.0469(8) 0.0250(6) 0.0365(7) 0.0021(5) 0.0024(6) 0.0008(6)
O2 0.049(3) 0.025(3) 0.024(3) 0.004(2) -0.004(2) -0.008(2)
O1E 0.089(5) 0.039(3) 0.032(3) 0.005(3) -0.002(3) 0.011(3)
C1E 0.051(6) 0.046(5) 0.042(5) 0.013(4) 0.002(4) 0.002(4)
C2E 0.049(6) 0.041(5) 0.033(4) 0.007(4) -0.002(4) 0.007(4)
O2E 0.047(4) 0.033(3) 0.024(3) 0.005(2) 0.001(2) 0.001(2)
C3E 0.084(8) 0.041(5) 0.032(5) 0.008(4) 0.008(5) 0.009(5)
C4E 0.142(11) 0.037(5) 0.044(6) 0.013(4) -0.012(6) 0.027(6)
C5E 0.138(11) 0.053(6) 0.034(5) 0.011(5) 0.009(6) 0.030(6)
C6E 0.106(9) 0.051(6) 0.033(5) 0.001(4) 0.000(5) 0.017(6)
C21E 0.050(5) 0.029(4) 0.034(4) 0.000(3) 0.006(4) 0.005(4)
N22E 0.030(4) 0.036(4) 0.035(4) 0.003(3) 0.003(3) 0.005(3)
C1F 0.040(5) 0.035(4) 0.042(5) 0.010(4) -0.006(4) 0.006(4)
O1F 0.030(3) 0.024(2) 0.035(3) 0.006(2) -0.007(2) 0.002(2)
O2F 0.059(4) 0.021(3) 0.048(3) 0.004(2) 0.001(3) 0.003(3)
C2F 0.030(5) 0.033(4) 0.051(5) 0.018(4) -0.003(4) 0.000(4)
C3F 0.042(6) 0.050(5) 0.060(6) 0.024(5) -0.002(5) 0.017(4)
C4F 0.039(6) 0.056(6) 0.119(10) 0.027(6) -0.019(6) -0.005(5)
C5F 0.054(7) 0.049(6) 0.145(11) -0.001(7) -0.038(7) 0.003(5)
C6F 0.050(6) 0.039(5) 0.082(7) 0.002(5) -0.025(5) 0.012(4)
C21F 0.042(5) 0.037(4) 0.047(5) 0.015(4) 0.000(4) 0.003(4)
N22F 0.041(4) 0.024(3) 0.040(4) 0.000(3) -0.002(3) 0.005(3)
O1G 0.072(5) 0.026(3) 0.054(4) 0.000(3) -0.007(3) 0.006(3)
C1G 0.050(6) 0.024(4) 0.054(5) -0.002(4) 0.003(5) 0.009(4)
C2G 0.040(5) 0.031(4) 0.049(5) -0.005(4) 0.007(4) 0.002(4)
O2G 0.062(4) 0.038(3) 0.033(3) 0.001(2) 0.006(3) -0.006(3)
C3G 0.051(6) 0.040(5) 0.059(6) -0.005(4) 0.009(5) 0.006(4)
C4G 0.075(8) 0.039(5) 0.078(8) -0.024(5) -0.011(6) 0.008(5)
C5G 0.083(8) 0.024(4) 0.093(8) -0.006(5) -0.012(7) 0.009(5)
C6G 0.067(7) 0.034(5) 0.073(7) -0.002(5) -0.017(6) 0.007(5)
C21G 0.045(5) 0.036(4) 0.037(4) 0.000(4) 0.005(4) -0.008(4)
N22G 0.046(4) 0.029(3) 0.036(4) 0.005(3) 0.005(3) -0.003(3)
O1R 0.052(4) 0.074(4) 0.042(3) -0.006(3) 0.005(3) -0.012(3)
O1S 0.052(5) 0.170(9) 0.058(5) -0.017(5) 0.009(4) 0.000(5)
O1T 0.058(4) 0.037(3) 0.093(5) 0.006(3) 0.023(4) -0.008(3)
C2T 0.046(7) 0.043(6) 0.159(12) 0.015(7) -0.033(7) -0.013(5)
Mn7 0.0268(7) 0.0260(6) 0.0289(6) 0.0045(5) -0.0019(5) 0.0011(5)
Mn8 0.0544(9) 0.0204(6) 0.0402(7) 0.0051(5) -0.0177(7) -0.0009(6)
Mn9 0.0372(8) 0.0222(6) 0.0334(7) 0.0076(5) 0.0026(6) 0.0021(5)
O3 0.034(3) 0.019(2) 0.030(3) 0.006(2) 0.004(2) -0.005(2)
O1H 0.025(3) 0.043(3) 0.031(3) -0.002(2) -0.005(2) 0.001(2)
C1H 0.041(6) 0.056(5) 0.031(4) -0.002(4) 0.006(4) 0.005(4)
C2H 0.031(5) 0.066(6) 0.035(5) 0.011(4) -0.003(4) 0.007(4)
O2H 0.041(3) 0.030(3) 0.043(3) 0.009(2) 0.005(3) 0.007(2)
C3H 0.049(6) 0.087(7) 0.049(6) 0.014(5) -0.003(5) 0.016(6)
C4H 0.040(6) 0.116(10) 0.050(6) 0.008(6) -0.001(5) 0.018(7)
C5H 0.041(7) 0.117(10) 0.046(6) -0.020(6) -0.010(5) 0.004(6)
C6H 0.040(6) 0.063(6) 0.053(6) -0.005(5) -0.006(5) -0.001(5)
C21H 0.035(5) 0.054(5) 0.043(5) 0.013(4) 0.012(4) 0.022(4)
N22H 0.027(4) 0.043(4) 0.034(4) 0.011(3) -0.003(3) 0.001(3)
O1I 0.051(4) 0.029(3) 0.047(3) 0.009(2) -0.018(3) -0.003(3)
C1I 0.048(5) 0.028(4) 0.035(4) 0.014(3) 0.001(4) 0.014(4)
C2I 0.030(4) 0.019(3) 0.036(4) 0.007(3) -0.001(3) 0.001(3)
O2I 0.040(3) 0.023(2) 0.022(3) 0.000(2) -0.003(2) 0.002(2)
C3I 0.037(5) 0.025(4) 0.036(4) 0.003(3) 0.004(4) 0.005(3)
C4I 0.041(5) 0.037(4) 0.041(5) 0.013(4) 0.002(4) 0.014(4)
C5I 0.057(6) 0.042(5) 0.030(4) 0.013(4) 0.006(4) 0.017(4)
C6I 0.054(6) 0.031(4) 0.035(4) 0.011(3) -0.006(4) 0.007(4)
C21I 0.034(5) 0.023(3) 0.026(4) 0.007(3) 0.000(3) 0.002(3)
N22I 0.027(4) 0.026(3) 0.031(3) 0.004(3) 0.006(3) 0.003(3)
C1J 0.033(5) 0.023(4) 0.051(5) 0.004(4) 0.013(4) -0.001(3)
O1J 0.053(4) 0.022(3) 0.041(3) 0.007(2) 0.005(3) 0.005(2)
O2J 0.069(4) 0.026(3) 0.039(3) 0.003(2) -0.015(3) 0.000(3)
C2J 0.037(5) 0.025(4) 0.044(5) -0.004(4) 0.009(4) -0.004(3)
C3J 0.038(5) 0.036(4) 0.048(5) -0.003(4) 0.007(4) -0.007(4)
C4J 0.039(6) 0.031(5) 0.078(7) -0.013(5) 0.015(5) -0.010(4)
C5J 0.040(5) 0.023(4) 0.082(7) 0.009(4) 0.013(5) 0.006(4)
C6J 0.039(5) 0.030(4) 0.067(6) 0.013(4) 0.008(5) -0.001(4)
C21J 0.045(5) 0.032(4) 0.033(4) 0.006(3) 0.007(4) 0.001(4)
N22J 0.037(4) 0.019(3) 0.033(3) 0.006(3) -0.001(3) 0.005(3)
O1U 0.039(3) 0.028(3) 0.040(3) 0.004(2) -0.001(3) -0.001(2)
C2U 0.033(5) 0.032(4) 0.060(6) 0.007(4) 0.005(4) -0.003(4)
O1V 0.038(3) 0.033(3) 0.049(3) 0.009(2) 0.012(3) 0.009(3)
C2V 0.076(8) 0.091(8) 0.060(7) 0.009(6) 0.024(6) 0.017(7)
C1K 0.040(5) 0.029(4) 0.032(4) 0.004(3) 0.007(4) -0.005(4)
C2K 0.024(4) 0.028(4) 0.030(4) -0.005(3) 0.003(3) -0.006(3)
C3K 0.033(5) 0.032(4) 0.033(4) 0.001(3) 0.006(4) 0.004(3)
C4K 0.029(4) 0.026(4) 0.038(4) 0.002(3) 0.010(4) -0.002(3)
C5K 0.024(4) 0.032(4) 0.033(4) 0.002(3) 0.004(3) -0.003(3)
C6K 0.032(5) 0.026(4) 0.035(4) 0.004(3) 0.005(4) 0.007(3)
C11K 0.041(5) 0.033(4) 0.037(5) 0.005(4) 0.011(4) -0.008(4)
O12K 0.156(7) 0.037(3) 0.027(3) 0.007(3) -0.020(4) -0.051(4)
O13K 0.034(3) 0.029(3) 0.033(3) 0.004(2) 0.004(2) -0.004(2)
C31K 0.041(5) 0.031(4) 0.039(5) -0.001(4) 0.000(4) 0.003(4)
O32K 0.037(3) 0.041(3) 0.032(3) 0.008(2) -0.002(2) -0.008(3)
O33K 0.051(4) 0.032(3) 0.038(3) 0.010(2) -0.002(3) 0.001(3)
C51K 0.032(5) 0.028(4) 0.031(4) 0.006(3) 0.006(4) -0.007(3)
O52K 0.049(4) 0.029(3) 0.030(3) 0.004(2) 0.002(3) -0.009(2)
O53K 0.032(3) 0.024(3) 0.042(3) 0.001(2) -0.002(2) 0.004(2)
Mn10 0.0300(7) 0.0276(6) 0.0343(7) 0.0051(5) 0.0016(6) -0.0025(5)
Mn11 0.0294(7) 0.0259(6) 0.0360(7) 0.0026(5) 0.0018(6) -0.0017(5)
Mn12 0.0289(7) 0.0247(6) 0.0382(7) 0.0038(5) 0.0029(6) -0.0017(5)
O4 0.030(3) 0.027(3) 0.040(3) 0.003(2) 0.003(2) -0.003(2)
O1L 0.035(3) 0.035(3) 0.040(3) 0.008(2) 0.003(3) 0.002(2)
C1L 0.036(5) 0.033(4) 0.036(4) 0.003(4) 0.001(4) -0.006(4)
C2L 0.034(5) 0.035(4) 0.037(4) 0.002(4) 0.005(4) -0.002(4)
O2L 0.044(3) 0.025(3) 0.032(3) 0.008(2) 0.003(2) 0.003(2)
C3L 0.052(6) 0.045(5) 0.035(5) 0.006(4) 0.010(4) 0.003(4)
C4L 0.055(6) 0.056(6) 0.041(5) 0.007(4) 0.011(5) 0.006(5)
C5L 0.055(6) 0.077(7) 0.036(5) 0.016(5) 0.001(5) -0.007(5)
C6L 0.044(5) 0.048(5) 0.040(5) 0.009(4) -0.001(4) -0.001(4)
C21L 0.043(5) 0.026(4) 0.036(4) 0.003(3) 0.007(4) -0.004(4)
N22L 0.037(4) 0.026(3) 0.028(3) 0.001(3) -0.006(3) -0.002(3)
O1M 0.034(3) 0.030(3) 0.043(3) 0.003(2) -0.003(3) 0.002(2)
C1M 0.022(4) 0.033(4) 0.044(5) 0.001(4) -0.005(4) -0.008(3)
C2M 0.032(5) 0.029(4) 0.041(5) 0.000(3) 0.000(4) -0.002(3)
O2M 0.027(3) 0.033(3) 0.044(3) 0.009(2) 0.004(3) 0.004(2)
C3M 0.041(6) 0.056(5) 0.041(5) 0.006(4) 0.001(4) -0.002(4)
C4M 0.036(5) 0.051(5) 0.055(6) 0.025(4) 0.001(4) 0.006(4)
C5M 0.045(6) 0.035(4) 0.067(6) 0.017(4) 0.000(5) -0.005(4)
C6M 0.025(5) 0.038(4) 0.059(6) 0.011(4) 0.000(4) 0.003(4)
C21M 0.040(5) 0.037(4) 0.034(4) 0.008(4) 0.003(4) -0.002(4)
N22M 0.032(4) 0.026(3) 0.035(4) 0.004(3) -0.002(3) -0.007(3)
C1N 0.032(5) 0.032(4) 0.037(4) 0.004(3) 0.005(4) 0.003(4)
O1N 0.029(3) 0.031(3) 0.040(3) 0.003(2) 0.001(3) 0.001(2)
O2N 0.032(3) 0.029(3) 0.044(3) 0.009(2) 0.005(3) 0.002(2)
C2N 0.032(5) 0.027(4) 0.039(4) -0.002(3) -0.002(4) -0.001(3)
C3N 0.030(5) 0.034(4) 0.043(5) -0.001(4) -0.003(4) 0.010(4)
C4N 0.033(5) 0.039(4) 0.054(5) 0.006(4) 0.005(4) 0.007(4)
C5N 0.041(5) 0.033(4) 0.048(5) 0.008(4) 0.014(4) 0.010(4)
C6N 0.019(4) 0.031(4) 0.055(5) 0.011(4) 0.008(4) 0.004(3)
C21N 0.034(5) 0.026(4) 0.037(4) 0.005(3) 0.004(4) 0.010(3)
N22N 0.039(4) 0.023(3) 0.037(4) 0.001(3) 0.000(3) 0.000(3)
O1W 0.044(3) 0.026(3) 0.044(3) 0.006(2) 0.002(3) 0.002(2)
C2W 0.061(6) 0.024(4) 0.047(5) 0.004(4) 0.005(5) -0.005(4)
O1X 0.026(3) 0.029(3) 0.058(4) 0.001(3) 0.008(3) -0.001(2)
C2X 0.048(6) 0.039(5) 0.085(7) 0.009(5) 0.015(5) -0.016(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1A 1.856(5) . ?
Mn1 O1 1.874(5) . ?
Mn1 O2B 1.925(5) . ?
Mn1 N22A 2.011(7) . ?
Mn1 O13D 2.094(5) . ?
Mn1 Mn3 3.1650(17) . ?
Mn2 O1 1.873(5) . ?
Mn2 O1B 1.896(5) . ?
Mn2 O2C 1.908(5) . ?
Mn2 N22B 2.002(6) . ?
Mn2 O1P 2.272(5) . ?
Mn2 O1Q 2.278(5) . ?
Mn2 Mn3 3.2357(18) . ?
Mn3 O1C 1.874(5) . ?
Mn3 O1 1.879(5) . ?
Mn3 O2A 1.916(5) . ?
Mn3 N22C 1.997(6) . ?
Mn3 O12D 2.126(5) . ?
C1A O1A 1.333(8) . ?
C1A C6A 1.394(10) . ?
C1A C2A 1.397(11) . ?
O2A N22A 1.400(7) . ?
C2A C3A 1.407(10) . ?
C2A C21A 1.435(10) . ?
C3A C4A 1.366(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.371(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.368(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C21A N22A 1.287(9) . ?
C21A H21A 0.9500 . ?
O1B C1B 1.339(9) . ?
C1B C6B 1.414(10) . ?
C1B C2B 1.428(9) . ?
C2B C3B 1.393(10) . ?
C2B C21B 1.447(10) . ?
O2B N22B 1.377(7) . ?
C3B C4B 1.375(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.404(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(10) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C21B N22B 1.275(9) . ?
C21B H21B 0.9500 . ?
O1C C1C 1.338(9) . ?
C1C C6C 1.385(11) . ?
C1C C2C 1.399(11) . ?
C2C C3C 1.399(11) . ?
C2C C21C 1.452(11) . ?
O2C N22C 1.371(8) . ?
C3C C4C 1.400(12) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.373(13) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(12) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C21C N22C 1.297(9) . ?
C21C H21C 0.9500 . ?
O1P C2P' 1.27(2) . ?
O1P C2P 1.384(14) . ?
O1P H1P 0.8403 . ?
O1P H1P' 0.8401 . ?
C2P H2P1 0.9800 . ?
C2P H2P2 0.9800 . ?
C2P H2P3 0.9800 . ?
C2P' H1P' 1.1375 . ?
C2P' H2P4 0.9800 . ?
C2P' H2P5 0.9800 . ?
C2P' H2P6 0.9800 . ?
O1Q C2Q 1.511(10) . ?
O1Q H1Q 0.8398 . ?
C2Q H2Q1 0.9800 . ?
C2Q H2Q2 0.9800 . ?
C2Q H2Q3 0.9800 . ?
C1D C6D 1.375(10) . ?
C1D C2D 1.382(9) . ?
C1D C11D 1.509(9) . ?
C2D C3D 1.377(9) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.386(9) . ?
C3D C31D 1.509(9) . ?
C4D C5D 1.380(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.409(10) . ?
C5D C51D 1.481(10) . ?
C6D H6D 0.9500 . ?
C11D O12D 1.246(8) . ?
C11D O13D 1.285(9) . ?
C31D O32D 1.256(8) . ?
C31D O33D 1.267(8) . ?
O32D Mn4 2.276(5) . ?
O33D Mn5 2.136(5) . ?
C51D O52D 1.237(9) . ?
C51D O53D 1.294(8) . ?
O53D H53D 0.8400 . ?
Mn4 O1E 1.857(6) . ?
Mn4 O2 1.877(5) . ?
Mn4 O2G 1.914(5) . ?
Mn4 N22E 2.030(6) . ?
Mn4 O1R 2.266(6) . ?
Mn4 Mn5 3.2281(17) . ?
Mn5 O2 1.886(4) . ?
Mn5 O1F 1.934(5) . ?
Mn5 O2E 1.961(5) . ?
Mn5 N22F 2.004(6) . ?
Mn5 O2I 2.395(5) . ?
Mn6 O2 1.866(5) . ?
Mn6 O1G 1.871(5) . ?
Mn6 O2F 1.912(6) . ?
Mn6 N22G 2.001(6) . ?
Mn6 O1T 2.253(6) . ?
Mn6 O1S 2.277(7) . ?
O1E C1E 1.344(9) . ?
C1E C6E 1.407(11) . ?
C1E C2E 1.408(11) . ?
C2E C3E 1.412(10) . ?
C2E C21E 1.413(10) . ?
O2E N22E 1.380(7) . ?
O2E Mn7 2.318(5) . ?
C3E C4E 1.368(11) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.387(12) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.380(11) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C21E N22E 1.318(9) . ?
C21E H21E 0.9500 . ?
C1F O1F 1.376(9) . ?
C1F C6F 1.382(11) . ?
C1F C2F 1.403(10) . ?
O1F Mn8 2.342(5) . ?
O2F N22F 1.358(7) . ?
C2F C3F 1.394(11) . ?
C2F C21F 1.435(10) . ?
C3F C4F 1.372(12) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.370(13) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.397(12) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C21F N22F 1.291(10) . ?
C21F H21F 0.9500 . ?
O1G C1G 1.332(9) . ?
C1G C6G 1.380(11) . ?
C1G C2G 1.419(11) . ?
C2G C3G 1.395(10) . ?
C2G C21G 1.434(10) . ?
O2G N22G 1.364(7) . ?
C3G C4G 1.374(12) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.411(13) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.369(11) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C21G N22G 1.291(9) . ?
C21G H21G 0.9500 . ?
O1R C2R 1.572(15) . ?
O1R H1R 0.8400 . ?
O1R H1R' 0.8401 . ?
C2R H1R' 0.7319 . ?
C2R H2R1 0.9800 . ?
C2R H2R2 0.9800 . ?
C2R H2R3 0.9800 . ?
O1S C2S' 1.16(2) . ?
O1S C2S 1.633(19) . ?
O1S H1S 0.9899 . ?
O1S H1S' 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2S' H1S 1.2591 . ?
C2S' H2S4 0.9800 . ?
C2S' H2S5 0.9800 . ?
C2S' H2S6 0.9800 . ?
O1T C2T 1.350(9) . ?
O1T H1T 0.8403 . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
Mn7 O1H 1.876(5) . ?
Mn7 O3 1.891(4) . ?
Mn7 O2I 1.980(5) . ?
Mn7 N22H 1.991(6) . ?
Mn7 O13K 2.132(5) . ?
Mn7 Mn9 3.2333(15) . ?
Mn8 O1I 1.834(5) . ?
Mn8 O3 1.853(5) . ?
Mn8 O2J 1.890(5) . ?
Mn8 N22I 1.976(6) . ?
Mn9 O1J 1.862(5) . ?
Mn9 O3 1.879(4) . ?
Mn9 O2H 1.927(5) . ?
Mn9 N22J 2.000(6) . ?
Mn9 O1V 2.245(5) . ?
Mn9 O1U 2.293(5) . ?
O1H C1H 1.335(10) . ?
C1H C2H 1.403(11) . ?
C1H C6H 1.416(11) . ?
C2H C3H 1.413(12) . ?
C2H C21H 1.447(11) . ?
O2H N22H 1.377(7) . ?
C3H C4H 1.361(13) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.379(14) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.390(13) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C21H N22H 1.280(9) . ?
C21H H21H 0.9500 . ?
O1I C1I 1.351(8) . ?
C1I C6I 1.382(10) . ?
C1I C2I 1.406(10) . ?
C2I C3I 1.410(9) . ?
C2I C21I 1.446(9) . ?
O2I N22I 1.377(7) . ?
C3I C4I 1.370(10) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.390(10) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.368(9) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
C21I N22I 1.289(8) . ?
C21I H21I 0.9500 . ?
C1J O1J 1.324(9) . ?
C1J C2J 1.408(11) . ?
C1J C6J 1.414(10) . ?
O2J N22J 1.391(7) . ?
C2J C3J 1.423(10) . ?
C2J C21J 1.464(10) . ?
C3J C4J 1.383(11) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.375(12) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.377(11) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C21J N22J 1.259(8) . ?
C21J H21J 0.9500 . ?
O1U C2U 1.450(8) . ?
O1U H1U 0.8400 . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
O1V C2V 1.435(11) . ?
O1V H1V 0.8401 . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
C1K C2K 1.390(10) . ?
C1K C6K 1.395(9) . ?
C1K C11K 1.526(9) . ?
C2K C3K 1.412(9) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.384(9) . ?
C3K C31K 1.478(10) . ?
C4K C5K 1.398(10) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.411(9) . ?
C5K C51K 1.494(9) . ?
C6K H6K 0.9500 . ?
C11K O12K 1.244(9) . ?
C11K O13K 1.250(9) . ?
C31K O33K 1.204(8) . ?
C31K O32K 1.329(8) . ?
O32K H32K 0.8400 . ?
C51K O53K 1.246(8) . ?
C51K O52K 1.281(8) . ?
O52K Mn10 2.107(5) . ?
O53K Mn11 2.121(5) . ?
Mn10 O1L 1.861(5) . ?
Mn10 O4 1.878(5) . ?
Mn10 O2N 1.905(5) . ?
Mn10 N22L 2.019(6) . ?
Mn10 Mn11 3.1732(17) . ?
Mn11 O4 1.862(5) . ?
Mn11 O1M 1.875(5) . ?
Mn11 O2L 1.921(5) . ?
Mn11 N22M 2.002(6) . ?
Mn11 Mn12 3.2349(18) . ?
Mn12 O4 1.879(5) . ?
Mn12 O1N 1.894(5) . ?
Mn12 O2M 1.899(5) . ?
Mn12 N22N 1.983(6) . ?
Mn12 O1W 2.255(5) . ?
Mn12 O1X 2.280(5) . ?
O1L C1L 1.331(9) . ?
C1L C2L 1.416(11) . ?
C1L C6L 1.416(10) . ?
C2L C3L 1.407(10) . ?
C2L C21L 1.424(10) . ?
O2L N22L 1.396(7) . ?
C3L C4L 1.361(11) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.390(12) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.400(11) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C21L N22L 1.282(9) . ?
C21L H21L 0.9500 . ?
O1M C1M 1.352(9) . ?
C1M C6M 1.366(10) . ?
C1M C2M 1.415(10) . ?
C2M C3M 1.398(11) . ?
C2M C21M 1.435(11) . ?
O2M N22M 1.365(8) . ?
C3M C4M 1.381(11) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.385(11) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.386(11) . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C21M N22M 1.291(9) . ?
C21M H21M 0.9500 . ?
C1N O1N 1.316(9) . ?
C1N C6N 1.421(10) . ?
C1N C2N 1.428(10) . ?
O2N N22N 1.385(7) . ?
C2N C3N 1.396(10) . ?
C2N C21N 1.453(10) . ?
C3N C4N 1.360(10) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.408(11) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.355(10) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C21N N22N 1.284(9) . ?
C21N H21N 0.9500 . ?
O1W C2W 1.436(8) . ?
O1W H1W 0.8399 . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
O1X C2X 1.440(8) . ?
O1X H1X 0.8399 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
O1Z C1Z 1.48(3) . ?
O1Z H1Z 0.8399 . ?
C1Z H1Z1 0.9800 . ?
C1Z H1Z2 0.9800 . ?
C1Z H1Z3 0.9799 . ?
O2Z C2Z 1.850(19) . ?
O2Z H2Z 0.8400 . ?
C2Z H2Z1 0.9799 . ?
C2Z H2Z2 0.9800 . ?
C2Z H2Z3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1 O1 169.8(2) . . ?
O1A Mn1 O2B 87.8(2) . . ?
O1 Mn1 O2B 91.3(2) . . ?
O1A Mn1 N22A 89.4(2) . . ?
O1 Mn1 N22A 88.5(2) . . ?
O2B Mn1 N22A 162.8(2) . . ?
O1A Mn1 O13D 97.8(2) . . ?
O1 Mn1 O13D 92.33(19) . . ?
O2B Mn1 O13D 102.6(2) . . ?
N22A Mn1 O13D 94.5(2) . . ?
O1A Mn1 Mn3 149.48(18) . . ?
O1 Mn1 Mn3 32.55(15) . . ?
O2B Mn1 Mn3 122.70(14) . . ?
N22A Mn1 Mn3 61.29(18) . . ?
O13D Mn1 Mn3 77.84(14) . . ?
O1 Mn2 O1B 173.7(2) . . ?
O1 Mn2 O2C 93.3(2) . . ?
O1B Mn2 O2C 89.4(2) . . ?
O1 Mn2 N22B 87.9(2) . . ?
O1B Mn2 N22B 89.8(2) . . ?
O2C Mn2 N22B 175.7(2) . . ?
O1 Mn2 O1P 83.36(19) . . ?
O1B Mn2 O1P 90.7(2) . . ?
O2C Mn2 O1P 95.5(2) . . ?
N22B Mn2 O1P 88.7(2) . . ?
O1 Mn2 O1Q 96.51(19) . . ?
O1B Mn2 O1Q 89.26(19) . . ?
O2C Mn2 O1Q 87.8(2) . . ?
N22B Mn2 O1Q 88.0(2) . . ?
O1P Mn2 O1Q 176.8(2) . . ?
O1 Mn2 Mn3 30.46(15) . . ?
O1B Mn2 Mn3 152.22(16) . . ?
O2C Mn2 Mn3 62.95(16) . . ?
N22B Mn2 Mn3 117.97(18) . . ?
O1P Mn2 Mn3 89.38(14) . . ?
O1Q Mn2 Mn3 92.13(14) . . ?
O1C Mn3 O1 174.5(2) . . ?
O1C Mn3 O2A 86.7(2) . . ?
O1 Mn3 O2A 90.1(2) . . ?
O1C Mn3 N22C 91.7(2) . . ?
O1 Mn3 N22C 90.3(2) . . ?
O2A Mn3 N22C 165.1(2) . . ?
O1C Mn3 O12D 95.0(2) . . ?
O1 Mn3 O12D 90.1(2) . . ?
O2A Mn3 O12D 103.1(2) . . ?
N22C Mn3 O12D 91.8(2) . . ?
O1C Mn3 Mn1 147.35(17) . . ?
O1 Mn3 Mn1 32.46(14) . . ?
O2A Mn3 Mn1 64.97(16) . . ?
N22C Mn3 Mn1 119.89(19) . . ?
O12D Mn3 Mn1 77.14(14) . . ?
O1C Mn3 Mn2 151.33(16) . . ?
O1 Mn3 Mn2 30.36(15) . . ?
O2A Mn3 Mn2 119.54(17) . . ?
N22C Mn3 Mn2 59.92(19) . . ?
O12D Mn3 Mn2 90.10(15) . . ?
Mn1 Mn3 Mn2 61.20(4) . . ?
Mn2 O1 Mn1 120.9(3) . . ?
Mn2 O1 Mn3 119.2(2) . . ?
Mn1 O1 Mn3 115.0(3) . . ?
O1A C1A C6A 118.4(8) . . ?
O1A C1A C2A 123.0(7) . . ?
C6A C1A C2A 118.6(7) . . ?
C1A O1A Mn1 131.8(5) . . ?
N22A O2A Mn3 115.5(4) . . ?
C1A C2A C3A 119.0(7) . . ?
C1A C2A C21A 122.4(7) . . ?
C3A C2A C21A 118.4(8) . . ?
C4A C3A C2A 121.1(9) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 119.3(8) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 121.1(8) . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C5A C6A C1A 120.8(9) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
N22A C21A C2A 124.7(8) . . ?
N22A C21A H21A 117.7 . . ?
C2A C21A H21A 117.7 . . ?
C21A N22A O2A 115.6(6) . . ?
C21A N22A Mn1 127.5(6) . . ?
O2A N22A Mn1 116.9(4) . . ?
C1B O1B Mn2 128.1(4) . . ?
O1B C1B C6B 119.5(7) . . ?
O1B C1B C2B 123.2(7) . . ?
C6B C1B C2B 117.2(7) . . ?
C3B C2B C1B 119.7(7) . . ?
C3B C2B C21B 117.5(7) . . ?
C1B C2B C21B 122.7(7) . . ?
N22B O2B Mn1 117.7(4) . . ?
C4B C3B C2B 121.9(7) . . ?
C4B C3B H3B 119.0 . . ?
C2B C3B H3B 119.0 . . ?
C3B C4B C5B 119.3(8) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C6B C5B C4B 119.9(7) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C1B 121.9(7) . . ?
C5B C6B H6B 119.1 . . ?
C1B C6B H6B 119.1 . . ?
N22B C21B C2B 123.6(7) . . ?
N22B C21B H21B 118.2 . . ?
C2B C21B H21B 118.2 . . ?
C21B N22B O2B 113.6(6) . . ?
C21B N22B Mn2 128.3(5) . . ?
O2B N22B Mn2 118.1(5) . . ?
C1C O1C Mn3 130.7(5) . . ?
O1C C1C C6C 117.9(8) . . ?
O1C C1C C2C 122.1(8) . . ?
C6C C1C C2C 120.0(8) . . ?
C1C C2C C3C 118.8(8) . . ?
C1C C2C C21C 124.9(8) . . ?
C3C C2C C21C 116.1(8) . . ?
N22C O2C Mn2 118.0(4) . . ?
C2C C3C C4C 120.8(9) . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C H3C 119.6 . . ?
C5C C4C C3C 119.1(9) . . ?
C5C C4C H4C 120.5 . . ?
C3C C4C H4C 120.5 . . ?
C4C C5C C6C 120.9(10) . . ?
C4C C5C H5C 119.6 . . ?
C6C C5C H5C 119.6 . . ?
C1C C6C C5C 120.2(9) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
N22C C21C C2C 123.9(8) . . ?
N22C C21C H21C 118.1 . . ?
C2C C21C H21C 118.1 . . ?
C21C N22C O2C 115.0(6) . . ?
C21C N22C Mn3 126.3(6) . . ?
O2C N22C Mn3 118.7(4) . . ?
C2P' O1P C2P 46.1(13) . . ?
C2P' O1P Mn2 126.7(12) . . ?
C2P O1P Mn2 128.8(6) . . ?
C2P' O1P H1P 128.3 . . ?
C2P O1P H1P 105.2 . . ?
Mn2 O1P H1P 104.9 . . ?
C2P' O1P H1P' 61.0 . . ?
C2P O1P H1P' 105.1 . . ?
Mn2 O1P H1P' 105.2 . . ?
H1P O1P H1P' 105.8 . . ?
O1P C2P H2P1 109.5 . . ?
O1P C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
O1P C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
O1P C2P' H1P' 40.3 . . ?
O1P C2P' H2P4 109.5 . . ?
H1P' C2P' H2P4 106.2 . . ?
O1P C2P' H2P5 109.5 . . ?
H1P' C2P' H2P5 140.3 . . ?
H2P4 C2P' H2P5 109.5 . . ?
O1P C2P' H2P6 109.5 . . ?
H1P' C2P' H2P6 73.5 . . ?
H2P4 C2P' H2P6 109.5 . . ?
H2P5 C2P' H2P6 109.5 . . ?
C2Q O1Q Mn2 124.3(5) . . ?
C2Q O1Q H1Q 105.9 . . ?
Mn2 O1Q H1Q 105.8 . . ?
O1Q C2Q H2Q1 109.5 . . ?
O1Q C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
O1Q C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
C6D C1D C2D 120.5(7) . . ?
C6D C1D C11D 120.0(7) . . ?
C2D C1D C11D 119.5(7) . . ?
C3D C2D C1D 120.4(7) . . ?
C3D C2D H2D 119.8 . . ?
C1D C2D H2D 119.8 . . ?
C2D C3D C4D 119.0(7) . . ?
C2D C3D C31D 121.8(6) . . ?
C4D C3D C31D 119.1(6) . . ?
C5D C4D C3D 121.6(7) . . ?
C5D C4D H4D 119.2 . . ?
C3D C4D H4D 119.2 . . ?
C4D C5D C6D 118.4(7) . . ?
C4D C5D C51D 120.8(7) . . ?
C6D C5D C51D 120.8(7) . . ?
C1D C6D C5D 119.9(7) . . ?
C1D C6D H6D 120.1 . . ?
C5D C6D H6D 120.1 . . ?
O12D C11D O13D 125.8(7) . . ?
O12D C11D C1D 118.3(7) . . ?
O13D C11D C1D 115.8(7) . . ?
C11D O12D Mn3 128.3(5) . . ?
C11D O13D Mn1 127.3(4) . . ?
O32D C31D O33D 125.8(7) . . ?
O32D C31D C3D 117.0(7) . . ?
O33D C31D C3D 117.2(6) . . ?
C31D O32D Mn4 114.5(5) . . ?
C31D O33D Mn5 127.7(5) . . ?
O52D C51D O53D 123.4(7) . . ?
O52D C51D C5D 122.2(7) . . ?
O53D C51D C5D 114.1(7) . . ?
C51D O53D H53D 109.5 . . ?
O1E Mn4 O2 176.7(2) . . ?
O1E Mn4 O2G 90.9(2) . . ?
O2 Mn4 O2G 91.9(2) . . ?
O1E Mn4 N22E 91.1(2) . . ?
O2 Mn4 N22E 86.2(2) . . ?
O2G Mn4 N22E 176.7(2) . . ?
O1E Mn4 O1R 91.1(3) . . ?
O2 Mn4 O1R 90.6(2) . . ?
O2G Mn4 O1R 87.4(2) . . ?
N22E Mn4 O1R 89.9(2) . . ?
O1E Mn4 O32D 91.0(3) . . ?
O2 Mn4 O32D 87.3(2) . . ?
O2G Mn4 O32D 93.3(2) . . ?
N22E Mn4 O32D 89.3(2) . . ?
O1R Mn4 O32D 177.8(2) . . ?
O1E Mn4 Mn5 145.75(17) . . ?
O2 Mn4 Mn5 31.01(13) . . ?
O2G Mn4 Mn5 120.38(18) . . ?
N22E Mn4 Mn5 58.42(18) . . ?
O1R Mn4 Mn5 102.98(15) . . ?
O32D Mn4 Mn5 74.84(14) . . ?
O2 Mn5 O1F 173.6(2) . . ?
O2 Mn5 O2E 87.7(2) . . ?
O1F Mn5 O2E 96.9(2) . . ?
O2 Mn5 N22F 87.4(2) . . ?
O1F Mn5 N22F 87.0(2) . . ?
O2E Mn5 N22F 163.9(2) . . ?
O2 Mn5 O33D 96.8(2) . . ?
O1F Mn5 O33D 87.97(19) . . ?
O2E Mn5 O33D 86.4(2) . . ?
N22F Mn5 O33D 109.4(2) . . ?
O2 Mn5 O2I 88.03(19) . . ?
O1F Mn5 O2I 88.59(18) . . ?
O2E Mn5 O2I 78.05(19) . . ?
N22F Mn5 O2I 86.5(2) . . ?
O33D Mn5 O2I 163.54(18) . . ?
O2 Mn5 Mn4 30.84(14) . . ?
O1F Mn5 Mn4 155.51(14) . . ?
O2E Mn5 Mn4 64.17(14) . . ?
N22F Mn5 Mn4 115.61(18) . . ?
O33D Mn5 Mn4 75.98(14) . . ?
O2I Mn5 Mn4 101.55(12) . . ?
O2 Mn6 O1G 173.1(3) . . ?
O2 Mn6 O2F 91.3(2) . . ?
O1G Mn6 O2F 89.6(2) . . ?
O2 Mn6 N22G 89.4(2) . . ?
O1G Mn6 N22G 90.8(2) . . ?
O2F Mn6 N22G 171.3(3) . . ?
O2 Mn6 O1T 85.8(2) . . ?
O1G Mn6 O1T 87.4(2) . . ?
O2F Mn6 O1T 84.1(2) . . ?
N22G Mn6 O1T 104.6(3) . . ?
O2 Mn6 O1S 92.1(3) . . ?
O1G Mn6 O1S 94.8(3) . . ?
O2F Mn6 O1S 85.6(3) . . ?
N22G Mn6 O1S 85.7(3) . . ?
O1T Mn6 O1S 169.5(2) . . ?
Mn6 O2 Mn4 120.1(2) . . ?
Mn6 O2 Mn5 120.0(3) . . ?
Mn4 O2 Mn5 118.1(2) . . ?
C1E O1E Mn4 130.3(5) . . ?
O1E C1E C6E 117.2(8) . . ?
O1E C1E C2E 122.9(7) . . ?
C6E C1E C2E 119.9(8) . . ?
C1E C2E C3E 117.6(7) . . ?
C1E C2E C21E 125.0(7) . . ?
C3E C2E C21E 117.3(7) . . ?
N22E O2E Mn5 110.8(4) . . ?
N22E O2E Mn7 126.4(4) . . ?
Mn5 O2E Mn7 102.1(2) . . ?
C4E C3E C2E 122.2(8) . . ?
C4E C3E H3E 118.9 . . ?
C2E C3E H3E 118.9 . . ?
C3E C4E C5E 119.3(8) . . ?
C3E C4E H4E 120.4 . . ?
C5E C4E H4E 120.4 . . ?
C6E C5E C4E 120.8(8) . . ?
C6E C5E H5E 119.6 . . ?
C4E C5E H5E 119.6 . . ?
C5E C6E C1E 120.0(8) . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
N22E C21E C2E 123.8(7) . . ?
N22E C21E H21E 118.1 . . ?
C2E C21E H21E 118.1 . . ?
C21E N22E O2E 115.0(6) . . ?
C21E N22E Mn4 125.7(5) . . ?
O2E N22E Mn4 119.1(4) . . ?
O1F C1F C6F 118.8(7) . . ?
O1F C1F C2F 122.1(7) . . ?
C6F C1F C2F 118.7(8) . . ?
C1F O1F Mn5 121.5(5) . . ?
C1F O1F Mn8 111.8(4) . . ?
Mn5 O1F Mn8 113.7(2) . . ?
N22F O2F Mn6 114.7(4) . . ?
C3F C2F C1F 119.2(7) . . ?
C3F C2F C21F 118.7(8) . . ?
C1F C2F C21F 122.1(7) . . ?
C4F C3F C2F 122.1(8) . . ?
C4F C3F H3F 118.9 . . ?
C2F C3F H3F 118.9 . . ?
C5F C4F C3F 118.1(9) . . ?
C5F C4F H4F 121.0 . . ?
C3F C4F H4F 121.0 . . ?
C4F C5F C6F 121.6(9) . . ?
C4F C5F H5F 119.2 . . ?
C6F C5F H5F 119.2 . . ?
C1F C6F C5F 120.1(8) . . ?
C1F C6F H6F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
N22F C21F C2F 124.0(8) . . ?
N22F C21F H21F 118.0 . . ?
C2F C21F H21F 118.0 . . ?
C21F N22F O2F 117.6(6) . . ?
C21F N22F Mn5 126.4(5) . . ?
O2F N22F Mn5 116.0(5) . . ?
C1G O1G Mn6 130.9(5) . . ?
O1G C1G C6G 118.8(8) . . ?
O1G C1G C2G 123.1(7) . . ?
C6G C1G C2G 118.0(8) . . ?
C3G C2G C1G 119.5(8) . . ?
C3G C2G C21G 118.5(8) . . ?
C1G C2G C21G 121.9(7) . . ?
N22G O2G Mn4 117.2(4) . . ?
C4G C3G C2G 120.7(9) . . ?
C4G C3G H3G 119.6 . . ?
C2G C3G H3G 119.6 . . ?
C3G C4G C5G 119.4(8) . . ?
C3G C4G H4G 120.3 . . ?
C5G C4G H4G 120.3 . . ?
C6G C5G C4G 119.4(9) . . ?
C6G C5G H5G 120.3 . . ?
C4G C5G H5G 120.3 . . ?
C5G C6G C1G 122.3(10) . . ?
C5G C6G H6G 118.9 . . ?
C1G C6G H6G 118.9 . . ?
N22G C21G C2G 126.2(8) . . ?
N22G C21G H21G 116.9 . . ?
C2G C21G H21G 116.9 . . ?
C21G N22G O2G 115.5(6) . . ?
C21G N22G Mn6 126.1(6) . . ?
O2G N22G Mn6 118.0(4) . . ?
C2R O1R Mn4 117.5(6) . . ?
C2R O1R H1R 107.7 . . ?
Mn4 O1R H1R 107.7 . . ?
C2R O1R H1R' 0.5 . . ?
Mn4 O1R H1R' 117.4 . . ?
H1R O1R H1R' 107.3 . . ?
O1R C2R H1R' 0.6 . . ?
O1R C2R H2R1 109.5 . . ?
H1R' C2R H2R1 109.6 . . ?
O1R C2R H2R2 109.5 . . ?
H1R' C2R H2R2 108.9 . . ?
H2R1 C2R H2R2 109.5 . . ?
O1R C2R H2R3 109.5 . . ?
H1R' C2R H2R3 110.0 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
C2S' O1S C2S 40.4(13) . . ?
C2S' O1S Mn6 141.3(14) . . ?
C2S O1S Mn6 113.3(8) . . ?
C2S' O1S H1S 71.2 . . ?
C2S O1S H1S 108.8 . . ?
Mn6 O1S H1S 109.0 . . ?
C2S' O1S H1S' 107.3 . . ?
C2S O1S H1S' 108.8 . . ?
Mn6 O1S H1S' 109.1 . . ?
H1S O1S H1S' 107.7 . . ?
O1S C2S H2S1 109.5 . . ?
O1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C2S' H1S 48.1 . . ?
O1S C2S' H2S4 109.5 . . ?
H1S C2S' H2S4 98.7 . . ?
O1S C2S' H2S5 109.5 . . ?
H1S C2S' H2S5 149.6 . . ?
H2S4 C2S' H2S5 109.5 . . ?
O1S C2S' H2S6 109.5 . . ?
H1S C2S' H2S6 69.7 . . ?
H2S4 C2S' H2S6 109.5 . . ?
H2S5 C2S' H2S6 109.5 . . ?
C2T O1T Mn6 130.5(7) . . ?
C2T O1T H1T 103.9 . . ?
Mn6 O1T H1T 104.4 . . ?
O1T C2T H2T1 109.5 . . ?
O1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
O1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1H Mn7 O3 177.4(2) . . ?
O1H Mn7 O2I 92.5(2) . . ?
O3 Mn7 O2I 87.9(2) . . ?
O1H Mn7 N22H 89.3(2) . . ?
O3 Mn7 N22H 89.8(2) . . ?
O2I Mn7 N22H 168.5(2) . . ?
O1H Mn7 O13K 88.1(2) . . ?
O3 Mn7 O13K 94.38(19) . . ?
O2I Mn7 O13K 94.8(2) . . ?
N22H Mn7 O13K 96.6(2) . . ?
O1H Mn7 O2E 95.3(2) . . ?
O3 Mn7 O2E 82.26(18) . . ?
O2I Mn7 O2E 79.58(19) . . ?
N22H Mn7 O2E 89.0(2) . . ?
O13K Mn7 O2E 173.5(2) . . ?
O1H Mn7 Mn9 148.01(16) . . ?
O3 Mn7 Mn9 30.83(14) . . ?
O2I Mn7 Mn9 117.64(14) . . ?
N22H Mn7 Mn9 59.01(18) . . ?
O13K Mn7 Mn9 99.05(13) . . ?
O2E Mn7 Mn9 80.92(12) . . ?
O1I Mn8 O3 175.9(2) . . ?
O1I Mn8 O2J 88.6(2) . . ?
O3 Mn8 O2J 92.6(2) . . ?
O1I Mn8 N22I 88.9(2) . . ?
O3 Mn8 N22I 89.6(2) . . ?
O2J Mn8 N22I 175.6(2) . . ?
O1I Mn8 O1F 98.9(2) . . ?
O3 Mn8 O1F 84.74(19) . . ?
O2J Mn8 O1F 101.1(2) . . ?
N22I Mn8 O1F 82.9(2) . . ?
O1J Mn9 O3 175.9(2) . . ?
O1J Mn9 O2H 88.3(2) . . ?
O3 Mn9 O2H 93.4(2) . . ?
O1J Mn9 N22J 90.3(2) . . ?
O3 Mn9 N22J 88.3(2) . . ?
O2H Mn9 N22J 176.2(2) . . ?
O1J Mn9 O1V 97.0(2) . . ?
O3 Mn9 O1V 86.75(19) . . ?
O2H Mn9 O1V 92.0(2) . . ?
N22J Mn9 O1V 84.7(2) . . ?
O1J Mn9 O1U 87.5(2) . . ?
O3 Mn9 O1U 88.62(19) . . ?
O2H Mn9 O1U 95.3(2) . . ?
N22J Mn9 O1U 88.2(2) . . ?
O1V Mn9 O1U 171.62(19) . . ?
O1J Mn9 Mn7 150.91(17) . . ?
O3 Mn9 Mn7 31.05(15) . . ?
O2H Mn9 Mn7 62.61(14) . . ?
N22J Mn9 Mn7 118.71(16) . . ?
O1V Mn9 Mn7 84.19(13) . . ?
O1U Mn9 Mn7 95.40(12) . . ?
Mn8 O3 Mn9 121.4(2) . . ?
Mn8 O3 Mn7 120.4(2) . . ?
Mn9 O3 Mn7 118.1(3) . . ?
C1H O1H Mn7 123.7(5) . . ?
O1H C1H C2H 122.2(7) . . ?
O1H C1H C6H 118.3(8) . . ?
C2H C1H C6H 119.4(8) . . ?
C1H C2H C3H 118.7(8) . . ?
C1H C2H C21H 122.3(8) . . ?
C3H C2H C21H 119.0(9) . . ?
N22H O2H Mn9 114.2(4) . . ?
C4H C3H C2H 121.9(10) . . ?
C4H C3H H3H 119.1 . . ?
C2H C3H H3H 119.1 . . ?
C3H C4H C5H 118.9(10) . . ?
C3H C4H H4H 120.5 . . ?
C5H C4H H4H 120.5 . . ?
C4H C5H C6H 122.2(10) . . ?
C4H C5H H5H 118.9 . . ?
C6H C5H H5H 118.9 . . ?
C5H C6H C1H 118.8(9) . . ?
C5H C6H H6H 120.6 . . ?
C1H C6H H6H 120.6 . . ?
N22H C21H C2H 123.8(8) . . ?
N22H C21H H21H 118.1 . . ?
C2H C21H H21H 118.1 . . ?
C21H N22H O2H 116.6(7) . . ?
C21H N22H Mn7 125.3(6) . . ?
O2H N22H Mn7 118.0(4) . . ?
C1I O1I Mn8 132.0(5) . . ?
O1I C1I C6I 118.7(7) . . ?
O1I C1I C2I 121.3(7) . . ?
C6I C1I C2I 120.0(7) . . ?
C1I C2I C3I 117.9(7) . . ?
C1I C2I C21I 123.3(6) . . ?
C3I C2I C21I 118.7(6) . . ?
N22I O2I Mn7 113.1(4) . . ?
N22I O2I Mn5 104.4(4) . . ?
Mn7 O2I Mn5 98.86(18) . . ?
C4I C3I C2I 122.4(7) . . ?
C4I C3I H3I 118.8 . . ?
C2I C3I H3I 118.8 . . ?
C3I C4I C5I 117.4(7) . . ?
C3I C4I H4I 121.3 . . ?
C5I C4I H4I 121.3 . . ?
C6I C5I C4I 122.6(8) . . ?
C6I C5I H5I 118.7 . . ?
C4I C5I H5I 118.7 . . ?
C5I C6I C1I 119.8(7) . . ?
C5I C6I H6I 120.1 . . ?
C1I C6I H6I 120.1 . . ?
N22I C21I C2I 121.9(6) . . ?
N22I C21I H21I 119.0 . . ?
C2I C21I H21I 119.0 . . ?
C21I N22I O2I 115.2(5) . . ?
C21I N22I Mn8 129.6(5) . . ?
O2I N22I Mn8 114.8(4) . . ?
O1J C1J C2J 123.4(7) . . ?
O1J C1J C6J 117.6(8) . . ?
C2J C1J C6J 118.9(7) . . ?
C1J O1J Mn9 129.3(5) . . ?
N22J O2J Mn8 118.0(4) . . ?
C1J C2J C3J 119.8(7) . . ?
C1J C2J C21J 122.2(7) . . ?
C3J C2J C21J 117.8(8) . . ?
C4J C3J C2J 119.6(8) . . ?
C4J C3J H3J 120.2 . . ?
C2J C3J H3J 120.2 . . ?
C5J C4J C3J 119.9(8) . . ?
C5J C4J H4J 120.1 . . ?
C3J C4J H4J 120.1 . . ?
C4J C5J C6J 122.4(8) . . ?
C4J C5J H5J 118.8 . . ?
C6J C5J H5J 118.8 . . ?
C5J C6J C1J 119.3(8) . . ?
C5J C6J H6J 120.4 . . ?
C1J C6J H6J 120.4 . . ?
N22J C21J C2J 124.0(8) . . ?
N22J C21J H21J 118.0 . . ?
C2J C21J H21J 118.0 . . ?
C21J N22J O2J 114.7(6) . . ?
C21J N22J Mn9 126.7(6) . . ?
O2J N22J Mn9 118.5(4) . . ?
C2U O1U Mn9 119.9(4) . . ?
C2U O1U H1U 106.7 . . ?
Mn9 O1U H1U 107.1 . . ?
O1U C2U H2U1 109.5 . . ?
O1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
O1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
C2V O1V Mn9 122.1(5) . . ?
C2V O1V H1V 106.5 . . ?
Mn9 O1V H1V 106.6 . . ?
O1V C2V H2V1 109.5 . . ?
O1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
O1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
C2K C1K C6K 120.4(7) . . ?
C2K C1K C11K 118.8(6) . . ?
C6K C1K C11K 120.9(7) . . ?
C1K C2K C3K 119.7(6) . . ?
C1K C2K H2K 120.2 . . ?
C3K C2K H2K 120.2 . . ?
C4K C3K C2K 119.7(7) . . ?
C4K C3K C31K 118.6(7) . . ?
C2K C3K C31K 121.6(7) . . ?
C3K C4K C5K 121.2(7) . . ?
C3K C4K H4K 119.4 . . ?
C5K C4K H4K 119.4 . . ?
C4K C5K C6K 118.8(6) . . ?
C4K C5K C51K 118.4(6) . . ?
C6K C5K C51K 122.8(7) . . ?
C1K C6K C5K 120.2(7) . . ?
C1K C6K H6K 119.9 . . ?
C5K C6K H6K 119.9 . . ?
O12K C11K O13K 125.3(7) . . ?
O12K C11K C1K 118.3(7) . . ?
O13K C11K C1K 116.3(7) . . ?
C11K O13K Mn7 123.7(5) . . ?
O33K C31K O32K 123.9(7) . . ?
O33K C31K C3K 122.4(7) . . ?
O32K C31K C3K 113.6(6) . . ?
C31K O32K H32K 109.5 . . ?
O53K C51K O52K 125.3(7) . . ?
O53K C51K C5K 117.5(7) . . ?
O52K C51K C5K 117.1(6) . . ?
C51K O52K Mn10 125.0(4) . . ?
C51K O53K Mn11 133.2(5) . . ?
O1L Mn10 O4 170.2(2) . . ?
O1L Mn10 O2N 88.1(2) . . ?
O4 Mn10 O2N 91.5(2) . . ?
O1L Mn10 N22L 90.1(2) . . ?
O4 Mn10 N22L 86.9(2) . . ?
O2N Mn10 N22L 160.0(2) . . ?
O1L Mn10 O52K 95.7(2) . . ?
O4 Mn10 O52K 93.9(2) . . ?
O2N Mn10 O52K 103.0(2) . . ?
N22L Mn10 O52K 97.0(2) . . ?
O1L Mn10 Mn11 149.32(17) . . ?
O4 Mn10 Mn11 31.81(16) . . ?
O2N Mn10 Mn11 122.55(15) . . ?
N22L Mn10 Mn11 60.52(17) . . ?
O52K Mn10 Mn11 80.37(14) . . ?
O4 Mn11 O1M 173.7(2) . . ?
O4 Mn11 O2L 89.5(2) . . ?
O1M Mn11 O2L 88.3(2) . . ?
O4 Mn11 N22M 90.2(2) . . ?
O1M Mn11 N22M 90.4(3) . . ?
O2L Mn11 N22M 165.0(2) . . ?
O4 Mn11 O53K 90.0(2) . . ?
O1M Mn11 O53K 96.1(2) . . ?
O2L Mn11 O53K 98.7(2) . . ?
N22M Mn11 O53K 96.3(2) . . ?
O4 Mn11 Mn10 32.12(15) . . ?
O1M Mn11 Mn10 149.39(17) . . ?
O2L Mn11 Mn10 65.36(15) . . ?
N22M Mn11 Mn10 119.1(2) . . ?
O53K Mn11 Mn10 74.16(14) . . ?
O4 Mn11 Mn12 30.32(15) . . ?
O1M Mn11 Mn12 149.62(17) . . ?
O2L Mn11 Mn12 118.50(17) . . ?
N22M Mn11 Mn12 59.9(2) . . ?
O53K Mn11 Mn12 93.74(14) . . ?
Mn10 Mn11 Mn12 60.97(4) . . ?
O4 Mn12 O1N 172.8(2) . . ?
O4 Mn12 O2M 92.7(2) . . ?
O1N Mn12 O2M 88.5(2) . . ?
O4 Mn12 N22N 88.3(2) . . ?
O1N Mn12 N22N 91.1(3) . . ?
O2M Mn12 N22N 175.8(2) . . ?
O4 Mn12 O1W 95.8(2) . . ?
O1N Mn12 O1W 91.4(2) . . ?
O2M Mn12 O1W 85.5(2) . . ?
N22N Mn12 O1W 90.3(2) . . ?
O4 Mn12 O1X 84.29(19) . . ?
O1N Mn12 O1X 88.46(19) . . ?
O2M Mn12 O1X 98.4(2) . . ?
N22N Mn12 O1X 85.8(2) . . ?
O1W Mn12 O1X 176.13(19) . . ?
O4 Mn12 Mn11 30.01(15) . . ?
O1N Mn12 Mn11 150.60(16) . . ?
O2M Mn12 Mn11 62.68(16) . . ?
N22N Mn12 Mn11 118.1(2) . . ?
O1W Mn12 Mn11 91.69(14) . . ?
O1X Mn12 Mn11 90.29(14) . . ?
Mn11 O4 Mn10 116.1(3) . . ?
Mn11 O4 Mn12 119.7(3) . . ?
Mn10 O4 Mn12 119.8(3) . . ?
C1L O1L Mn10 131.4(5) . . ?
O1L C1L C2L 123.6(7) . . ?
O1L C1L C6L 116.9(7) . . ?
C2L C1L C6L 119.5(8) . . ?
C3L C2L C1L 118.6(8) . . ?
C3L C2L C21L 119.1(8) . . ?
C1L C2L C21L 122.3(7) . . ?
N22L O2L Mn11 114.2(4) . . ?
C4L C3L C2L 122.1(9) . . ?
C4L C3L H3L 118.9 . . ?
C2L C3L H3L 118.9 . . ?
C3L C4L C5L 119.4(8) . . ?
C3L C4L H4L 120.3 . . ?
C5L C4L H4L 120.3 . . ?
C4L C5L C6L 121.3(9) . . ?
C4L C5L H5L 119.3 . . ?
C6L C5L H5L 119.3 . . ?
C5L C6L C1L 119.0(9) . . ?
C5L C6L H6L 120.5 . . ?
C1L C6L H6L 120.5 . . ?
N22L C21L C2L 125.5(8) . . ?
N22L C21L H21L 117.2 . . ?
C2L C21L H21L 117.2 . . ?
C21L N22L O2L 115.0(6) . . ?
C21L N22L Mn10 126.9(6) . . ?
O2L N22L Mn10 118.1(4) . . ?
C1M O1M Mn11 131.0(5) . . ?
O1M C1M C6M 118.9(8) . . ?
O1M C1M C2M 122.0(7) . . ?
C6M C1M C2M 119.0(8) . . ?
C3M C2M C1M 118.1(8) . . ?
C3M C2M C21M 117.4(8) . . ?
C1M C2M C21M 123.9(7) . . ?
N22M O2M Mn12 119.0(4) . . ?
C4M C3M C2M 122.8(8) . . ?
C4M C3M H3M 118.6 . . ?
C2M C3M H3M 118.6 . . ?
C3M C4M C5M 117.5(8) . . ?
C3M C4M H4M 121.3 . . ?
C5M C4M H4M 121.3 . . ?
C4M C5M C6M 121.0(9) . . ?
C4M C5M H5M 119.5 . . ?
C6M C5M H5M 119.5 . . ?
C1M C6M C5M 121.5(9) . . ?
C1M C6M H6M 119.2 . . ?
C5M C6M H6M 119.2 . . ?
N22M C21M C2M 123.9(8) . . ?
N22M C21M H21M 118.0 . . ?
C2M C21M H21M 118.0 . . ?
C21M N22M O2M 114.8(6) . . ?
C21M N22M Mn11 127.3(6) . . ?
O2M N22M Mn11 117.9(4) . . ?
O1N C1N C6N 120.0(7) . . ?
O1N C1N C2N 123.9(7) . . ?
C6N C1N C2N 116.2(7) . . ?
C1N O1N Mn12 128.0(5) . . ?
N22N O2N Mn10 118.1(4) . . ?
C3N C2N C1N 120.3(7) . . ?
C3N C2N C21N 117.6(7) . . ?
C1N C2N C21N 121.9(7) . . ?
C4N C3N C2N 121.8(8) . . ?
C4N C3N H3N 119.1 . . ?
C2N C3N H3N 119.1 . . ?
C3N C4N C5N 118.5(8) . . ?
C3N C4N H4N 120.8 . . ?
C5N C4N H4N 120.8 . . ?
C6N C5N C4N 121.4(8) . . ?
C6N C5N H5N 119.3 . . ?
C4N C5N H5N 119.3 . . ?
C5N C6N C1N 121.8(8) . . ?
C5N C6N H6N 119.1 . . ?
C1N C6N H6N 119.1 . . ?
N22N C21N C2N 124.9(7) . . ?
N22N C21N H21N 117.5 . . ?
C2N C21N H21N 117.5 . . ?
C21N N22N O2N 116.1(6) . . ?
C21N N22N Mn12 126.1(5) . . ?
O2N N22N Mn12 117.7(5) . . ?
C2W O1W Mn12 126.5(4) . . ?
C2W O1W H1W 105.1 . . ?
Mn12 O1W H1W 105.5 . . ?
O1W C2W H2W1 109.5 . . ?
O1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
O1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
C2X O1X Mn12 125.7(5) . . ?
C2X O1X H1X 105.2 . . ?
Mn12 O1X H1X 105.5 . . ?
O1X C2X H2X1 109.5 . . ?
O1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
O1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C1Z O1Z H1Z 108.7 . . ?
O1Z C1Z H1Z1 109.5 . . ?
O1Z C1Z H1Z2 110.2 . . ?
H1Z1 C1Z H1Z2 109.5 . . ?
O1Z C1Z H1Z3 108.8 . . ?
H1Z1 C1Z H1Z3 109.5 . . ?
H1Z2 C1Z H1Z3 109.5 . . ?
C2Z O2Z H2Z 109.2 . . ?
O2Z C2Z H2Z1 109.4 . . ?
O2Z C2Z H2Z2 109.3 . . ?
H2Z1 C2Z H2Z2 109.5 . . ?
O2Z C2Z H2Z3 109.8 . . ?
H2Z1 C2Z H2Z3 109.5 . . ?
H2Z2 C2Z H2Z3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        66.49
_diffrn_measured_fraction_theta_full 0.9997
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.102
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -108.00 -75.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -134.0000 -1.0000 33

#__ type_ start__ end____ width___ exp.time_
2 omega -111.00 -13.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -44.0000 -169.0000 98

#__ type_ start__ end____ width___ exp.time_
3 omega -114.00 -71.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -134.0000 -65.0000 43

#__ type_ start__ end____ width___ exp.time_
4 omega -63.00 36.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 37.0000 0.0000 99

#__ type_ start__ end____ width___ exp.time_
5 omega 37.00 102.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 -134.0000 178.0000 65

#__ type_ start__ end____ width___ exp.time_
6 omega 73.00 127.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 179.0000 120.0000 54

#__ type_ start__ end____ width___ exp.time_
7 omega 33.00 126.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -134.0000 114.0000 93

#__ type_ start__ end____ width___ exp.time_
8 omega 110.00 163.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 30.0000 53

#__ type_ start__ end____ width___ exp.time_
9 omega 50.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -30.0000 27

#__ type_ start__ end____ width___ exp.time_
10 omega 33.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 90.0000 44

#__ type_ start__ end____ width___ exp.time_
11 omega 80.00 176.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
12 omega 88.00 123.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
13 omega 94.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 120.0000 84

#__ type_ start__ end____ width___ exp.time_
14 omega 145.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 60.0000 33

#__ type_ start__ end____ width___ exp.time_
15 omega 95.00 140.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 60.0000 45

#__ type_ start__ end____ width___ exp.time_
16 omega 37.00 75.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -90.0000 38

#__ type_ start__ end____ width___ exp.time_
17 omega 93.00 122.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
18 omega 134.00 171.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
19 omega 79.00 107.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 60.0000 28

#__ type_ start__ end____ width___ exp.time_
20 omega 94.00 165.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 120.0000 71

#__ type_ start__ end____ width___ exp.time_
21 omega 31.00 131.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 90.0000 100

#__ type_ start__ end____ width___ exp.time_
22 omega 60.00 119.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -123.0000 -91.0000 59

#__ type_ start__ end____ width___ exp.time_
23 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 30.0000 113

#__ type_ start__ end____ width___ exp.time_
24 omega -129.00 -34.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 179.0000 120.0000 95

#__ type_ start__ end____ width___ exp.time_
25 omega -116.00 -14.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 -90.0000 102

#__ type_ start__ end____ width___ exp.time_
26 omega -114.00 -67.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -135.0000 -64.0000 47

#__ type_ start__ end____ width___ exp.time_
27 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 -150.0000 113

#__ type_ start__ end____ width___ exp.time_
28 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 120.0000 113

#__ type_ start__ end____ width___ exp.time_
29 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -60.0000 112

#__ type_ start__ end____ width___ exp.time_
30 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 30.0000 112

#__ type_ start__ end____ width___ exp.time_
31 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 120.0000 112

#__ type_ start__ end____ width___ exp.time_
32 omega -140.00 -28.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -159.0000 112

#__ type_ start__ end____ width___ exp.time_
33 omega 46.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 15.0000 30.0000 132

#__ type_ start__ end____ width___ exp.time_
34 omega 74.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 30.0000 104

#__ type_ start__ end____ width___ exp.time_
35 omega 80.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 150.0000 98

#__ type_ start__ end____ width___ exp.time_
36 omega 74.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 -90.0000 104

#__ type_ start__ end____ width___ exp.time_
37 omega 28.00 141.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 -150.0000 113

#__ type_ start__ end____ width___ exp.time_
38 omega 32.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 150.0000 45

#__ type_ start__ end____ width___ exp.time_
39 omega 32.00 77.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 120.0000 45

#__ type_ start__ end____ width___ exp.time_
40 omega 80.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 90.0000 98

#__ type_ start__ end____ width___ exp.time_
41 omega -119.00 -6.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 -60.0000 113

#__ type_ start__ end____ width___ exp.time_
42 omega -116.00 -14.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 0.0000 102

#__ type_ start__ end____ width___ exp.time_
43 omega -73.00 39.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 77.0000 120.0000 112

#__ type_ start__ end____ width___ exp.time_
44 omega -129.00 -34.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -39.8164 179.0000 -90.0000 95

#__ type_ start__ end____ width___ exp.time_
45 omega 29.00 102.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 39.8164 -134.0000 114.0000 73

;
# Attachment '- complex2.cif'

data_eb0063
_database_code_depnum_ccdc_archive 'CCDC 854565'
#TrackingRef '- complex2.cif'

_audit_creation_date             11-10-28
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'eb0063 in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'TKI173A sample'

_exptl_crystal_recrystallization_method 
;
Slow evaporation of a methanol solution
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 736 159 ' '
2 0.142 0.568 0.522 14 1 ' '
3 0.225 0.658 0.493 7 0 ' '
4 0.449 0.190 0.219 13 1 ' '
5 0.550 0.810 0.781 12 1 ' '
6 0.785 0.351 0.505 9 1 ' '
7 0.865 0.442 0.474 12 1 ' '
_platon_squeeze_details          
;
This equates to 82 electrons per formula unit that could be assigned as
4 MeOH and 1H2O molecules
;

_publ_section_exptl_refinement   
;
The H atoms were all positioned geometrically.
U~iso~(H) (in the range 1.2 times U~eq~ of the parent atom),
the positions were refined with riding constraints.

SQUEEZE procedure has been used to model part of the disordered solvent
(see above)

the total formulation would be: [Mn9cluster]*6.7(MeOH)*1.5(H2O)

All the Manganese ions are in the Mn3+ oxidation state

The benzene ring of one of the oxymic ligands is orientationally
disordered whilst on another one rigid bond restraints were applied.
thermal and vibrational similarity restraints were applied to the light
atom adps.

see the bottom part of the file for the full list of the applied restraints.

#--------------------------------------------------------------
CHECKCIF OUTPUT:
#--------------------------------------------------------------

043_ALERT_1_B Check Reported Molecular Weight ................ 2402.52
044_ALERT_1_B Calculated and Reported Dx Differ .............. ?
605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 594 A**3
041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed !

Squeeze procedure used to treat part of the solvent region, see above
Formulae have been rearranged to account for the "squeezed" solvent.

910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 88
912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 587

INTENSITY STATISTICS FOR DATASET # 1 eb0063.hkl

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

Inf - 2.22 994 994 100.0 3.02 332.7 60.54 0.0191 0.0119
2.22 - 1.76 1001 1001 100.0 2.73 171.2 26.09 0.0336 0.0319
1.76 - 1.54 996 996 100.0 2.38 131.0 16.67 0.0417 0.0533
1.54 - 1.39 1071 1071 100.0 2.57 109.2 17.52 0.0544 0.0609
1.39 - 1.29 1038 1038 100.0 3.88 72.3 21.53 0.0668 0.0450
1.29 - 1.21 1101 1101 100.0 3.69 58.8 16.62 0.0862 0.0581
1.21 - 1.15 1010 1010 100.0 2.57 42.6 11.15 0.0951 0.0899
1.15 - 1.10 1048 1048 100.0 2.09 35.1 8.80 0.0983 0.1154
1.10 - 1.05 1226 1227 99.9 1.97 31.3 7.58 0.1024 0.1346
1.05 - 1.01 1218 1218 100.0 1.90 27.6 6.49 0.1211 0.1552
1.01 - 0.98 1000 1000 100.0 1.83 28.5 6.77 0.1227 0.1490
0.98 - 0.95 1146 1149 99.7 1.78 26.2 6.46 0.1319 0.1575
0.95 - 0.92 1310 1310 100.0 1.72 20.5 5.34 0.1539 0.1907
0.92 - 0.90 994 994 100.0 1.63 18.3 5.01 0.1627 0.2049
0.90 - 0.88 1061 1064 99.7 1.57 16.2 4.86 0.1688 0.2127
0.88 - 0.86 1178 1185 99.4 1.47 13.4 4.48 0.1641 0.2372
0.86 - 0.84 1211 1257 96.3 1.32 11.3 4.15 0.1842 0.2485
0.84 - 0.82 1082 1458 74.2 0.87 9.8 3.93 0.1997 0.2597
0.82 - 0.81 123 379 32.5 0.34 12.4 5.29 0.2084 0.1848
#-----------------------------------------------------------------------------
0.90 - 0.81 5160 5848 88.2 1.25 13.2 4.46 0.1693 0.2295
Inf - 0.81 19808 20500 96.6 2.08 60.8 12.44 0.0539 0.0671

164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4

These H atoms belong to an aromatic ring that had to be treated and refined as
a rigid body (group directive in crystals)

741_ALERT_1_C Bond Calc 1.397(7), Rep 1.39700 ...... Missing su
C1 -C91 1.555 1.555 # 118
741_ALERT_1_C Bond Calc 1.410(7), Rep 1.41000 ...... Missing su
C1 -C95 1.555 1.555 # 119
741_ALERT_1_C Bond Calc 1.395(9), Rep 1.39500 ...... Missing su
C23 -C91 1.555 1.555 # 161
741_ALERT_1_C Bond Calc 1.410(7), Rep 1.41000 ...... Missing su
C23 -C93 1.555 1.555 # 162
741_ALERT_1_C Bond Calc 0.950(9), Rep 0.95000 ...... Missing su
C23 -H231 1.555 1.555 # 163
741_ALERT_1_C Bond Calc 1.398(7), Rep 1.39700 ...... Missing su
C93 -C94 1.555 1.555 # 229
741_ALERT_1_C Bond Calc 0.949(9), Rep 0.95000 ...... Missing su
C93 -H931 1.555 1.555 # 230
741_ALERT_1_C Bond Calc 1.395(9), Rep 1.39500 ...... Missing su
C94 -C95 1.555 1.555 # 231
741_ALERT_1_C Bond Calc 0.950(8), Rep 0.95000 ...... Missing su
C94 -H941 1.555 1.555 # 232
741_ALERT_1_C Bond Calc 0.951(8), Rep 0.95000 ...... Missing su
C95 -H951 1.555 1.555 # 233
742_ALERT_1_C Angle Calc 120.5(5), Rep 120.43 ...... Missing su
C91 -C1 -C95 1.555 1.555 1.555 # 325
742_ALERT_1_C Angle Calc 120.4(5), Rep 120.25 ...... Missing su
C91 -C23 -C93 1.555 1.555 1.555 # 400
742_ALERT_1_C Angle Calc 119.8(7), Rep 119.90 ...... Missing su
C91 -C23 -H231 1.555 1.555 1.555 # 401
742_ALERT_1_C Angle Calc 119.8(7), Rep 119.90 ...... Missing su
C93 -C23 -H231 1.555 1.555 1.555 # 402
742_ALERT_1_C Angle Calc 119.2(5), Rep 119.32 ...... Missing su
C1 -C91 -C23 1.555 1.555 1.555 # 523
742_ALERT_1_C Angle Calc 120.4(5), Rep 120.43 ...... Missing su
C23 -C93 -C94 1.555 1.555 1.555 # 526
742_ALERT_1_C Angle Calc 119.8(7), Rep 119.80 ...... Missing su
C23 -C93 -H931 1.555 1.555 1.555 # 527
742_ALERT_1_C Angle Calc 119.8(7), Rep 119.80 ...... Missing su
C94 -C93 -H931 1.555 1.555 1.555 # 528
742_ALERT_1_C Angle Calc 119.3(5), Rep 119.32 ...... Missing su
C93 -C94 -C95 1.555 1.555 1.555 # 529
742_ALERT_1_C Angle Calc 120.4(8), Rep 120.30 ...... Missing su
C93 -C94 -H941 1.555 1.555 1.555 # 530
742_ALERT_1_C Angle Calc 120.3(7), Rep 120.30 ...... Missing su
C95 -C94 -H941 1.555 1.555 1.555 # 531
742_ALERT_1_C Angle Calc 120.3(5), Rep 120.25 ...... Missing su
C1 -C95 -C94 1.555 1.555 1.555 # 532
742_ALERT_1_C Angle Calc 119.8(7), Rep 119.90 ...... Missing su
C1 -C95 -H951 1.555 1.555 1.555 # 533
742_ALERT_1_C Angle Calc 119.9(7), Rep 119.90 ...... Missing su
C94 -C95 -H951 1.555 1.555 1.555 # 534

These atoms are all part of an aromatic ring that had to be restrained
and refined as rigid body.

220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.4 Ratio
241_ALERT_2_B Check High Ueq as Compared to Neighbors for O104
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C51
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C62
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn8
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O128
220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.0 Ratio
222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.1 Ratio
242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C9

Some of the ligands and of the solvent molecules displayed high thermal motions
and/or orientational disorder: this is not unexpected for such a big compound.

432_ALERT_2_G Short Inter X...Y Contact C64 .. C129 .. 3.18 Ang.
432_ALERT_2_G Short Inter X...Y Contact C125 .. C125 .. 3.19 Ang.
432_ALERT_2_G Short Inter X...Y Contact C129 .. C11 .. 2.36 Ang.
432_ALERT_2_G Short Inter X...Y Contact C129 .. C9 .. 2.36 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H1292 .. H91 .. 1.41 Ang.
413_ALERT_2_A Short Inter XH3 .. XHn H1293 .. H111 .. 1.81 Ang.
417_ALERT_2_A Short Inter D-H..H-D H10 .. H1224 .. 1.65 Ang.
417_ALERT_2_B Short Inter D-H..H-D H10 .. H30 .. 2.05 Ang.
417_ALERT_2_B Short Inter D-H..H-D H54 .. H570 .. 1.93 Ang.
420_ALERT_2_B D-H Without Acceptor *O1 - *H10 ... ?
420_ALERT_2_B D-H Without Acceptor *O5 - *H55 ... ?
420_ALERT_2_B D-H Without Acceptor *O6 - *H600 ... ?
420_ALERT_2_B D-H Without Acceptor O97 - H974 ... ?
420_ALERT_2_B D-H Without Acceptor O97 - H975 ... ?

H atoms placed geometrycally

919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1
934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 353
341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0072 Ang
918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 20.32
004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 2
005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?
154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg.
720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 25
760_ALERT_1_G CIF Contains no Torsion Angles ................. ?
790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2
C0.50 H2 O0.50
808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found !
860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 948
929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked !
960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 94

No action taken here.

201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 10
202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 2
301_ALERT_3_G Note: Main Residue Disorder ................... 2 Perc.
302_ALERT_4_G Note: Anion/Solvent Disorder ................... 66 Perc.

The benzene ring of one of the oxymic ligands is orientationally
disordered and had to be refined isotropically
Some of the solvent molecules have occupancies lower than 1 and had to be
refined isotropically.

232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1 -- O9 .. 6.1 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1 -- N6 .. 5.6 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn1 -- O20_c .. 5.8 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn3 -- O9 .. 8.3 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn3 -- O11 .. 6.4 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn4 -- O30_b .. 5.2 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn5 -- O33 .. 6.8 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn5 -- O56 .. 6.1 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn5 -- O60 .. 8.5 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn5 -- N31 .. 7.2 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn6 -- O33 .. 6.5 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn8 -- O76 .. 5.5 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn8 -- N99 .. 6.5 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn9 -- O74 .. 5.7 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn9 -- O90 .. 7.9 su
232_ALERT_2_G Hirshfeld Test Diff (M-X) Mn9 -- O80_a .. 8.7 su

Not unusual given the large difference in mass and coordination mode of the
atoms involved.

;
#end of refcif
_cell_length_a                   14.7534(4)
_cell_length_b                   16.3686(4)
_cell_length_c                   22.2983(6)
_cell_angle_alpha                101.659(2)
_cell_angle_beta                 101.396(2)
_cell_angle_gamma                96.649(2)
_cell_volume                     5101.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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 -0.5299 2.8052 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 = C83.70 H100.80 Mn9 N9 O42.20
# Dc = 1.56 Fooo = 2295.20 Mu = 95.42 M = 2402.52
# Found Formula = C79.70 H84.80 Mn9 N9 O37.20
# Dc = 1.47 FOOO = 2297.20 Mu = 94.68 M = 2258.35

_chemical_formula_sum            'C83.70 H100.80 Mn9 N9 O42.20'
_chemical_formula_moiety         'C83.70 H100.80 Mn9 N9 O42.20'
_chemical_formula_weight         2402.52

_cell_measurement_reflns_used    15226
_cell_measurement_theta_min      2.0757
_cell_measurement_theta_max      73.1065
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.12

_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2459.200
_exptl_absorpt_coefficient_mu    9.542

# Sheldrick geometric approximatio 1.00 1.00
_exptl_absorpt_correction_T_min  0.57573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_device       Serial
_diffrn_measurement_method       '\w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      100
_diffrn_reflns_number            42686
_reflns_number_total             19808
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 19808
# Theoretical number of reflections is about 40959

_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         73.259
_diffrn_measured_fraction_theta_max 0.964

_diffrn_reflns_theta_full        66.665
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -20
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.37
_oxford_diffrn_Wilson_scale      0.31

_atom_sites_solution_primary     Direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.31
_refine_diff_density_max         1.65

# 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>2.0\s(I)
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     948
_refine_ls_number_parameters     1158
_oxford_refine_ls_R_factor_ref   0.0744
_refine_ls_wR_factor_ref         0.0128
_refine_ls_goodness_of_fit_ref   0.8617
_refine_ls_shift/su_max          0.0011231
_refine_ls_shift/su_mean         0.0000686

# The values computed from all data
_oxford_reflns_number_all        19763
_refine_ls_R_factor_all          0.1160
_refine_ls_wR_factor_all         0.0160

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                12543
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_gt          0.0128

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
5.14 -27.0 -4.17
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined data collection reference

User defined data reduction

User defined cell refinement

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

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

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Mn1 Mn 1.07186(4) 0.08214(3) 0.49709(3) 0.0227 1.0000 Uani . . . . . .
Mn2 Mn 1.03839(4) 0.22924(3) 0.60982(3) 0.0242 1.0000 Uani . . . . . .
Mn3 Mn 0.86554(4) 0.14042(4) 0.49155(3) 0.0274 1.0000 Uani . . . . . .
Mn4 Mn 0.58598(4) 0.50462(3) 0.46327(3) 0.0228 1.0000 Uani . . . . . .
Mn5 Mn 0.42709(4) 0.42841(4) 0.34001(3) 0.0258 1.0000 Uani . . . . . .
Mn6 Mn 0.51842(4) 0.62754(3) 0.37037(3) 0.0256 1.0000 Uani . . . . . .
Mn7 Mn 0.71947(5) 0.00112(4) 0.08451(3) 0.0364 1.0000 Uani . . . . . .
Mn8 Mn 0.73740(6) 0.12973(5) -0.00836(4) 0.0543 1.0000 Uani . . . . . .
Mn9 Mn 0.55069(5) 0.09529(4) 0.04468(3) 0.0343 1.0000 Uani . . . . . .
O1 O 1.0760(5) -0.0994(5) 0.2532(4) 0.0638(19) 0.5000 Uiso D . . . . .
O2 O 1.15027(18) 0.00483(15) 0.46960(12) 0.0285 1.0000 Uani . U . . . .
O3 O 0.9823(4) -0.0100(4) 0.1752(3) 0.1136 1.0000 Uani D U . . . .
O4 O 0.2096(9) 0.4355(8) 0.1928(6) 0.154(4) 0.7000 Uiso . . . . . .
O5 O 0.5646(9) 0.4396(8) 0.2042(6) 0.120(4) 0.5000 Uiso . . . . . .
O6 O 0.2958(12) 0.3840(11) 0.9201(8) 0.163(6) 0.5000 Uiso D . . . . .
O7 O 1.16355(19) 0.20819(17) 0.61264(12) 0.0342 1.0000 Uani . U . . . .
O9 O 0.99205(19) 0.14986(15) 0.53160(12) 0.0291 1.0000 Uani . U . . . .
O11 O 0.7377(2) 0.12114(17) 0.45501(13) 0.0366 1.0000 Uani . U . . . .
O20 O 0.96160(17) 0.00816(14) 0.43787(12) 0.0276 1.0000 Uani . U . . . .
O21 O 0.8992(2) 0.24348(16) 0.44485(12) 0.0380 1.0000 Uani . U . . . .
O23 O 0.95528(19) 0.19517(17) 0.36164(13) 0.0367 1.0000 Uani . U . . . .
O28 O 0.64461(19) 0.41836(16) 0.40215(11) 0.0312 1.0000 Uani . U . . . .
O30 O 0.49186(19) 0.41314(15) 0.46960(12) 0.0297 1.0000 Uani . U . . . .
O33 O 0.50199(18) 0.52506(16) 0.39456(12) 0.0308 1.0000 Uani . U . . . .
O35 O 0.62654(19) 0.67231(15) 0.43825(12) 0.0324 1.0000 Uani . U . . . .
O40 O 0.66273(19) 0.48850(15) 0.53600(12) 0.0322 1.0000 Uani . U . . . .
O45 O 0.4006(2) 0.65584(16) 0.42148(13) 0.0368 1.0000 Uani . U . . . .
O47 O 0.5210(2) 0.73308(16) 0.34994(12) 0.0373 1.0000 Uani . U . . . .
O56 O 0.3882(2) 0.48956(16) 0.27811(13) 0.0424 1.0000 Uani . U . . . .
O57 O 0.6122(2) 0.5822(2) 0.30534(14) 0.0451 1.0000 Uani . U . . . .
O59 O 0.53946(19) 0.37636(17) 0.31028(12) 0.0343 1.0000 Uani . U . . . .
O60 O 0.3296(2) 0.34257(18) 0.29275(14) 0.0441 1.0000 Uani . U . . . .
O72 O 0.7330(2) 0.09626(19) 0.16440(13) 0.0428 1.0000 Uani . U . . . .
O74 O 0.6660(2) 0.06740(19) 0.03195(13) 0.0439 1.0000 Uani . U . . . .
O76 O 0.6398(3) 0.1938(2) -0.02939(17) 0.0621 1.0000 Uani . U . . . .
O79 O 0.6058(2) 0.15629(18) 0.14110(12) 0.0415 1.0000 Uani . U . . . .
O80 O 0.5150(2) -0.01861(19) 0.05802(13) 0.0462 1.0000 Uani . U . . . .
O85 O 0.7708(2) -0.07854(19) 0.12378(14) 0.0451 1.0000 Uani . U . . . .
O90 O 0.4313(2) 0.1193(3) 0.04974(15) 0.0583 1.0000 Uani . U . . . .
O97 O 0.7959(3) 0.2374(3) 0.0794(2) 0.0913 1.0000 Uani . U . . . .
O100 O 0.8337(3) 0.0192(2) 0.06038(18) 0.0619 1.0000 Uani . U . . . .
O109 O 0.6820(4) 0.0049(3) -0.08852(18) 0.0864 1.0000 Uani . U . . . .
O110 O 0.83760(18) 0.20937(17) 0.56177(13) 0.0352 1.0000 Uani . U . . . .
O115 O 1.08305(19) 0.31215(16) 0.68381(12) 0.0333 1.0000 Uani . U . . . .
O120 O 1.0453(2) 0.32219(16) 0.54626(13) 0.0383 1.0000 Uani . U . . . .
O122 O 1.0114(2) 0.12230(16) 0.65926(13) 0.0378 1.0000 Uani . U . . . .
O128 O 1.0942(2) 0.15636(16) 0.42985(12) 0.0355 1.0000 Uani . U . . . .
N6 N 1.1804(2) 0.15198(18) 0.56322(14) 0.0292 1.0000 Uani . U . . . .
N19 N 0.8834(2) 0.04695(18) 0.42374(14) 0.0266 1.0000 Uani . U . . . .
N31 N 0.4391(2) 0.36918(19) 0.41067(15) 0.0314 1.0000 Uani . U . . . .
N36 N 0.6649(2) 0.61597(18) 0.47064(14) 0.0277 1.0000 Uani . U . . . .
N55 N 0.4167(2) 0.5761(2) 0.29433(15) 0.0336 1.0000 Uani . U . . . .
N77 N 0.5752(3) 0.1964(2) 0.00734(17) 0.0505 1.0000 Uani . U . . . .
N81 N 0.5919(3) -0.0488(2) 0.08959(15) 0.0397 1.0000 Uani . U . . . .
N99 N 0.8463(4) 0.0746(3) 0.0222(2) 0.0627 1.0000 Uani . U . . . .
N111 N 0.9079(2) 0.24919(19) 0.61255(15) 0.0326 1.0000 Uani . U . . . .
C1 C 0.4565(3) 0.2647(3) 0.0454(3) 0.0943(12) 1.0000 Uiso G U . . . .
C2 C 0.6461(8) -0.0045(5) -0.1498(3) 0.1158 1.0000 Uani . U . . . .
C3 C 1.2428(3) 0.0261(2) 0.47130(19) 0.0311 1.0000 Uani . U . . . .
C4 C 1.2987(3) 0.0967(2) 0.51691(19) 0.0328 1.0000 Uani . U . . . .
C5 C 1.2686(3) 0.1504(2) 0.56340(18) 0.0289 1.0000 Uani . U . . . .
C6 C 0.9599(6) 0.0518(6) 0.2192(4) 0.1176 1.0000 Uani D U . . . .
C7 C 1.1530(6) -0.1313(5) 0.2390(4) 0.0402(19) 0.5000 Uiso D . . . . .
C8 C 0.1434(16) 0.3807(14) 0.2059(10) 0.188(8) 0.7000 Uiso . . . . . .
C9 C 0.2923(8) 0.1573(7) 0.3573(5) 0.041(2) 0.4000 Uiso . . . . 2 .
C10 C 0.3410(14) 0.4701(11) 0.9314(9) 0.113(5) 0.5000 Uiso D . . . . .
C11 C 0.2320(10) 0.1056(9) 0.3103(6) 0.059(3) 0.4000 Uiso . . . . 2 .
C12 C 0.6983(3) 0.0913(2) 0.39474(19) 0.0314 1.0000 Uani . U . . . .
C13 C 0.7341(3) 0.0355(2) 0.35328(18) 0.0300 1.0000 Uani . U . . . .
C14 C 0.6843(3) 0.0046(3) 0.29062(19) 0.0361 1.0000 Uani . U . . . .
C15 C 0.6016(3) 0.0288(3) 0.2693(2) 0.0401 1.0000 Uani . U . . . .
C16 C 0.5644(3) 0.0856(3) 0.3109(2) 0.0375 1.0000 Uani . U . . . .
C17 C 0.6100(3) 0.1162(3) 0.3723(2) 0.0368 1.0000 Uani . U . . . .
C18 C 0.8227(3) 0.0086(2) 0.37161(17) 0.0284 1.0000 Uani . U . . . .
C19 C 0.2028(10) 0.1285(7) 0.2527(6) 0.047(3) 0.4000 Uiso . . . . 2 .
C22 C 0.8950(3) 0.2276(2) 0.38686(18) 0.0310 1.0000 Uani . U . . . .
C23 C 0.3350(4) 0.2093(3) 0.0912(3) 0.0982(13) 1.0000 Uiso G U . . . .
C24 C 0.8131(3) 0.2459(2) 0.34388(17) 0.0302 1.0000 Uani . U . . . .
C25 C 0.7566(3) 0.3035(2) 0.36464(18) 0.0302 1.0000 Uani . U . . . .
C26 C 0.6771(3) 0.3140(2) 0.32402(18) 0.0270 1.0000 Uani . U . . . .
C27 C 0.6152(3) 0.3738(2) 0.34709(18) 0.0295 1.0000 Uani . U . . . .
C37 C 0.7460(3) 0.6429(2) 0.50621(19) 0.0338 1.0000 Uani . U . . . .
C38 C 0.7936(3) 0.5982(2) 0.54951(19) 0.0308 1.0000 Uani . U . . . .
C39 C 0.7515(3) 0.5261(2) 0.56407(16) 0.0266 1.0000 Uani . U . . . .
C41 C 0.7998(3) 0.4928(3) 0.6112(2) 0.0407 1.0000 Uani . U . . . .
C42 C 0.8903(3) 0.5312(3) 0.6445(2) 0.0455 1.0000 Uani . U . . . .
C43 C 0.9330(3) 0.5996(3) 0.6290(2) 0.0507 1.0000 Uani . U . . . .
C44 C 0.8848(3) 0.6356(3) 0.5834(2) 0.0428 1.0000 Uani . U . . . .
C46 C 0.3816(3) 0.7323(3) 0.4560(2) 0.0455 1.0000 Uani . U . . . .
C48 C 0.4615(3) 0.7586(3) 0.3065(2) 0.0356 1.0000 Uani . U . . . .
C49 C 0.4735(3) 0.8464(3) 0.3076(2) 0.0445 1.0000 Uani . U . . . .
C50 C 0.4135(4) 0.8749(3) 0.2614(3) 0.0576 1.0000 Uani . U . . . .
C51 C 0.3498(4) 0.8215(4) 0.2141(3) 0.0816 1.0000 Uani . U . . . .
C52 C 0.3389(4) 0.7345(4) 0.2118(3) 0.0724 1.0000 Uani . U . . . .
C53 C 0.3912(3) 0.7030(3) 0.2581(2) 0.0471 1.0000 Uani . U . . . .
C54 C 0.3751(3) 0.6134(3) 0.2528(2) 0.0465 1.0000 Uani . U . . . .
C58 C 0.7123(4) 0.5905(4) 0.3235(3) 0.0571 1.0000 Uani . U . . . .
C61 C 0.3118(3) 0.2639(3) 0.2966(2) 0.0449 1.0000 Uani . U . . . .
C62 C 0.3493(4) 0.2369(3) 0.3513(2) 0.0616 1.0000 Uani . U . . . .
C63 C 0.4071(3) 0.2922(2) 0.4078(2) 0.0433 1.0000 Uani . U . . . .
C64 C 0.3434(5) 0.1455(4) 0.3472(3) 0.0389(11) 0.6000 Uiso . U . . 1 .
C65 C 0.2883(6) 0.0903(5) 0.2964(4) 0.0443(11) 0.6000 Uiso . U . . 1 .
C66 C 0.2454(7) 0.1171(6) 0.2436(4) 0.0487(12) 0.6000 Uiso . U . . 1 .
C67 C 0.2512(4) 0.2060(3) 0.2455(2) 0.0522(9) 1.0000 Uiso . U . . . .
C68 C 0.6515(3) 0.2654(3) 0.26179(18) 0.0313 1.0000 Uani . U . . . .
C69 C 0.7071(3) 0.2078(3) 0.24164(18) 0.0326 1.0000 Uani . U . . . .
C70 C 0.7883(3) 0.1999(2) 0.28106(18) 0.0305 1.0000 Uani . U . . . .
C71 C 0.6811(3) 0.1497(3) 0.17664(18) 0.0337 1.0000 Uani . U . . . .
C82 C 0.5684(3) -0.1077(3) 0.11713(19) 0.0422 1.0000 Uani . U . . . .
C83 C 0.6360(3) -0.1484(3) 0.15224(18) 0.0390 1.0000 Uani . U . . . .
C84 C 0.7346(3) -0.1296(3) 0.15558(19) 0.0396 1.0000 Uani . U . . . .
C86 C 0.7946(3) -0.1652(3) 0.1957(2) 0.0426 1.0000 Uani . U . . . .
C87 C 0.7594(4) -0.2180(3) 0.2304(2) 0.0446 1.0000 Uani . U . . . .
C88 C 0.6647(3) -0.2386(3) 0.2268(2) 0.0451 1.0000 Uani . U . . . .
C89 C 0.6033(3) -0.2023(3) 0.18761(19) 0.0399 1.0000 Uani . U . . . .
C91 C 0.4075(4) 0.1962(3) 0.0604(3) 0.0917(12) 1.0000 Uiso G U . . . .
C93 C 0.3116(3) 0.2908(3) 0.1071(3) 0.1016(14) 1.0000 Uiso G U . . . .
C94 C 0.3607(4) 0.3593(3) 0.0921(3) 0.1016 1.0000 none G U . . . .
C95 C 0.4331(4) 0.3462(3) 0.0612(3) 0.0994(14) 1.0000 Uiso G U . . . .
C96 C 0.5319(5) 0.2590(4) 0.0115(3) 0.0734 1.0000 Uani . U . . . .
C101 C 0.9313(5) 0.0904(4) 0.0129(3) 0.0719 1.0000 Uani . U . . . .
C102 C 0.9585(5) 0.1464(4) -0.0242(4) 0.0867 1.0000 Uani . U . . . .
C103 C 0.8964(6) 0.1861(5) -0.0584(4) 0.0994 1.0000 Uani . U . . . .
O104 O 0.8013(4) 0.1785(4) -0.0591(3) 0.1115 1.0000 Uani . U . . . .
C105 C 0.9323(7) 0.2406(6) -0.0925(5) 0.1132 1.0000 Uani . U . . . .
C106 C 1.0249(7) 0.2468(5) -0.0964(5) 0.1110 1.0000 Uani . U . . . .
C107 C 1.0826(6) 0.2048(5) -0.0670(5) 0.1117 1.0000 Uani . U . . . .
C108 C 1.0524(6) 0.1544(5) -0.0296(5) 0.1085 1.0000 Uani . U . . . .
C112 C 0.8805(3) 0.2927(2) 0.65865(17) 0.0337 1.0000 Uani . U . . . .
C113 C 0.9428(3) 0.3413(3) 0.7171(2) 0.0382 1.0000 Uani . U . . . .
C114 C 1.0397(3) 0.3480(2) 0.72563(18) 0.0337 1.0000 Uani . U . . . .
C116 C 1.0962(4) 0.3981(3) 0.7836(2) 0.0451 1.0000 Uani . U . . . .
C117 C 1.0536(4) 0.4387(4) 0.8290(2) 0.0633 1.0000 Uani . U . . . .
C118 C 0.9578(4) 0.4300(4) 0.8196(3) 0.0656 1.0000 Uani . U . . . .
C119 C 0.9034(4) 0.3838(4) 0.7645(2) 0.0602 1.0000 Uani . U . . . .
C121 C 1.0371(4) 0.4092(3) 0.5638(2) 0.0571 1.0000 Uani . U . . . .
C124 C 1.3952(3) 0.1113(3) 0.5158(2) 0.0377 1.0000 Uani . U . . . .
C125 C 1.4334(3) 0.0610(3) 0.4736(2) 0.0440 1.0000 Uani . U . . . .
C126 C 1.3756(3) -0.0089(3) 0.4308(2) 0.0465 1.0000 Uani . U . . . .
C127 C 1.2817(3) -0.0246(3) 0.4302(2) 0.0415 1.0000 Uani . U . . . .
C129 C 1.1493(5) 0.1429(5) 0.3893(3) 0.0846 1.0000 Uani . U . . . .
H51 H 1.3145 0.1874 0.5967 0.0346 1.0000 Uiso R . . . . .
H141 H 0.7091 -0.0338 0.2627 0.0433 1.0000 Uiso R . . . . .
H151 H 0.5688 0.0079 0.2267 0.0481 1.0000 Uiso R . . . . .
H161 H 0.5066 0.1028 0.2958 0.0446 1.0000 Uiso R . . . . .
H171 H 0.5835 0.1534 0.3999 0.0442 1.0000 Uiso R . . . . .
H181 H 0.8377 -0.0385 0.3450 0.0344 1.0000 Uiso R . . . . .
H251 H 0.7729 0.3355 0.4069 0.0361 1.0000 Uiso R . . . . .
H371 H 0.7775 0.6959 0.5042 0.0398 1.0000 Uiso R . . . . .
H411 H 0.7709 0.4436 0.6208 0.0488 1.0000 Uiso R . . . . .
H421 H 0.9220 0.5095 0.6778 0.0551 1.0000 Uiso R . . . . .
H431 H 0.9962 0.6230 0.6494 0.0609 1.0000 Uiso R . . . . .
H441 H 0.9138 0.6859 0.5752 0.0519 1.0000 Uiso R . . . . .
H491 H 0.5208 0.8852 0.3389 0.0537 1.0000 Uiso R . . . . .
H501 H 0.4183 0.9340 0.2639 0.0688 1.0000 Uiso R . . . . .
H511 H 0.3125 0.8423 0.1825 0.0975 1.0000 Uiso R . . . . .
H521 H 0.2952 0.6964 0.1778 0.0859 1.0000 Uiso R . . . . .
H541 H 0.3316 0.5791 0.2168 0.0561 1.0000 Uiso R . . . . .
H631 H 0.4219 0.2708 0.4445 0.0520 1.0000 Uiso R . . . . .
H641 H 0.3782 0.1256 0.3804 0.0469 0.6000 Uiso R . . . 1 .
H651 H 0.2788 0.0318 0.2961 0.0532 0.6000 Uiso R . . . 1 .
H661 H 0.2121 0.0767 0.2066 0.0586 0.6000 Uiso R . . . 1 .
H671 H 0.2145 0.2251 0.2126 0.0628 1.0000 Uiso R . . . . .
H681 H 0.5967 0.2722 0.2339 0.0376 1.0000 Uiso R . . . . .
H701 H 0.8279 0.1630 0.2656 0.0373 1.0000 Uiso R . . . . .
H821 H 0.5037 -0.1252 0.1143 0.0502 1.0000 Uiso R . . . . .
H861 H 0.8603 -0.1534 0.1994 0.0509 1.0000 Uiso R . . . . .
H871 H 0.8022 -0.2407 0.2578 0.0536 1.0000 Uiso R . . . . .
H881 H 0.6422 -0.2760 0.2500 0.0540 1.0000 Uiso R . . . . .
H891 H 0.5379 -0.2145 0.1849 0.0481 1.0000 Uiso R . . . . .
H961 H 0.5490 0.3035 -0.0077 0.0878 1.0000 Uiso R . . . . .
H1011 H 0.9779 0.0625 0.0322 0.0867 1.0000 Uiso R . . . . .
H1051 H 0.8927 0.2734 -0.1129 0.1344 1.0000 Uiso R . . . . .
H1061 H 1.0475 0.2819 -0.1212 0.1330 1.0000 Uiso R . . . . .
H1071 H 1.1459 0.2095 -0.0708 0.1340 1.0000 Uiso R . . . . .
H1081 H 1.0946 0.1247 -0.0080 0.1287 1.0000 Uiso R . . . . .
H1121 H 0.8152 0.2931 0.6541 0.0404 1.0000 Uiso R . . . . .
H1161 H 1.1626 0.4041 0.7911 0.0539 1.0000 Uiso R . . . . .
H1171 H 1.0916 0.4727 0.8674 0.0760 1.0000 Uiso R . . . . .
H1181 H 0.9300 0.4563 0.8518 0.0791 1.0000 Uiso R . . . . .
H1191 H 0.8372 0.3800 0.7574 0.0721 1.0000 Uiso R . . . . .
H1241 H 1.4349 0.1579 0.5455 0.0451 1.0000 Uiso R . . . . .
H1251 H 1.4978 0.0734 0.4735 0.0527 1.0000 Uiso R . . . . .
H1261 H 1.4011 -0.0457 0.4023 0.0557 1.0000 Uiso R . . . . .
H1271 H 1.2429 -0.0716 0.4004 0.0500 1.0000 Uiso R . . . . .
H951 H 0.4669(5) 0.3924(3) 0.0508(4) 0.1187 1.0000 Uiso G . . . . .
H941 H 0.3449(6) 0.4142(3) 0.1027(4) 0.1214 1.0000 Uiso G . . . . .
H931 H 0.2622(5) 0.2992(5) 0.1281(4) 0.1218 1.0000 Uiso G . . . . .
H231 H 0.3013(5) 0.1631(4) 0.1016(4) 0.1178 1.0000 Uiso G . . . . .
H581 H 0.7357 0.5669 0.2882 0.0687 1.0000 Uiso R . . . . .
H582 H 0.7388 0.6486 0.3384 0.0687 1.0000 Uiso R . . . . .
H583 H 0.7288 0.5615 0.3558 0.0687 1.0000 Uiso R . . . . .
H1211 H 1.0605 0.4295 0.6079 0.0680 1.0000 Uiso R . . . . .
H1212 H 1.0723 0.4407 0.5422 0.0680 1.0000 Uiso R . . . . .
H1213 H 0.9731 0.4155 0.5530 0.0680 1.0000 Uiso R . . . . .
H1291 H 1.1467 0.1845 0.3651 0.1019 1.0000 Uiso R . . . . .
H1292 H 1.2120 0.1464 0.4118 0.1019 1.0000 Uiso R . . . . .
H1293 H 1.1286 0.0883 0.3622 0.1019 1.0000 Uiso R . . . . .
H21 H 0.6308 -0.0631 -0.1694 0.1403 1.0000 Uiso R . . . . .
H22 H 0.6902 0.0219 -0.1686 0.1403 1.0000 Uiso R . . . . .
H23 H 0.5909 0.0206 -0.1550 0.1403 1.0000 Uiso R . . . . .
H461 H 0.3265 0.7210 0.4709 0.0550 1.0000 Uiso R . . . . .
H462 H 0.4329 0.7565 0.4906 0.0550 1.0000 Uiso R . . . . .
H463 H 0.3725 0.7708 0.4294 0.0550 1.0000 Uiso R . . . . .
H61 H 0.9526 0.0298 0.2546 0.1408 1.0000 Uiso R . . . . .
H62 H 1.0084 0.0995 0.2321 0.1408 1.0000 Uiso R . . . . .
H63 H 0.9028 0.0683 0.2014 0.1408 1.0000 Uiso R . . . . .
H91 H 0.3007 0.1443 0.3974 0.0490 0.4000 Uiso R . . . 2 .
H111 H 0.2082 0.0512 0.3148 0.0707 0.4000 Uiso R . . . 2 .
H191 H 0.1527 0.0948 0.2205 0.0563 0.4000 Uiso R . . . 2 .
H811 H 0.1142 0.3381 0.1692 0.2235 0.7000 Uiso R . . . . .
H812 H 0.0976 0.4109 0.2203 0.2235 0.7000 Uiso R . . . . .
H813 H 0.1724 0.3552 0.2378 0.2235 0.7000 Uiso R . . . . .
H101 H 0.3228 0.5056 0.9647 0.1403 0.5000 Uiso R . . . . .
H102 H 0.4069 0.4720 0.9416 0.1403 0.5000 Uiso R . . . . .
H103 H 0.3237 0.4892 0.8939 0.1403 0.5000 Uiso R . . . . .
H711 H 1.1378 -0.1607 0.1960 0.0493 0.5000 Uiso R . . . . .
H712 H 1.1707 -0.1690 0.2648 0.0493 0.5000 Uiso R . . . . .
H713 H 1.2034 -0.0863 0.2458 0.0493 0.5000 Uiso R . . . . .
H600 H 0.3113 0.3669 0.9537 0.1857 0.5000 Uiso R . . . . .
H30 H 1.0334 -0.0247 0.1911 0.1354 1.0000 Uiso R . . . . .
H54 H 0.5570 0.4206 0.2359 0.1449 0.5000 Uiso R . . . . .
H55 H 0.5988 0.4097 0.1856 0.1449 0.5000 Uiso R . . . . .
H570 H 0.5979 0.5391 0.2747 0.0538 1.0000 Uiso R . . . . .
H1280 H 1.0474 0.1694 0.4069 0.0429 1.0000 Uiso R . . . . .
H1200 H 1.0005 0.2980 0.5151 0.0464 1.0000 Uiso R . . . . .
H450 H 0.3818 0.6127 0.4342 0.0443 1.0000 Uiso R . . . . .
H40 H 0.2628 0.4516 0.2182 0.1874 0.7000 Uiso R . . . . .
H1224 H 0.9827 0.1147 0.6877 0.0456 1.0000 Uiso R . . . . .
H1225 H 1.0195 0.0833 0.6302 0.0456 1.0000 Uiso R . . . . .
H10 H 1.0735 -0.0527 0.2772 0.0786 0.5000 Uiso R . . . . .
H974 H 0.7908 0.2844 0.0695 0.1080 1.0000 Uiso R . . . . .
H975 H 0.8533 0.2356 0.0935 0.1080 1.0000 Uiso R . . . . .
H1090 H 0.6483 -0.0321 -0.0770 0.1039 1.0000 Uiso R . . . . .
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 0.0236(3) 0.0167(3) 0.0266(3) 0.0042(2) 0.0034(2) 0.0040(2)
Mn2 0.0282(3) 0.0191(3) 0.0234(3) 0.0027(2) 0.0029(2) 0.0053(2)
Mn3 0.0268(3) 0.0265(3) 0.0260(3) 0.0021(2) 0.0014(3) 0.0076(3)
Mn4 0.0283(3) 0.0166(3) 0.0239(3) 0.0081(2) 0.0042(2) 0.0028(2)
Mn5 0.0278(3) 0.0213(3) 0.0280(3) 0.0087(2) 0.0024(3) 0.0038(2)
Mn6 0.0315(3) 0.0210(3) 0.0256(3) 0.0108(2) 0.0039(3) 0.0044(2)
Mn7 0.0494(4) 0.0334(3) 0.0262(3) 0.0056(3) 0.0054(3) 0.0131(3)
Mn8 0.0603(5) 0.0572(5) 0.0547(5) 0.0282(4) 0.0166(4) 0.0139(4)
Mn9 0.0460(4) 0.0321(3) 0.0215(3) 0.0071(3) -0.0032(3) 0.0103(3)
O2 0.0307(11) 0.0230(12) 0.0299(12) 0.0028(10) 0.0054(10) 0.0057(10)
O3 0.102(4) 0.133(5) 0.110(4) 0.020(3) 0.025(3) 0.049(4)
O7 0.0303(13) 0.0349(14) 0.0307(13) -0.0046(10) 0.0052(10) 0.0031(11)
O9 0.0347(13) 0.0221(11) 0.0285(12) 0.0029(9) 0.0059(10) 0.0038(10)
O11 0.0359(15) 0.0348(14) 0.0362(13) 0.0035(11) 0.0033(11) 0.0108(11)
O20 0.0277(12) 0.0187(11) 0.0340(13) 0.0041(9) 0.0032(10) 0.0049(9)
O21 0.0513(17) 0.0271(13) 0.0308(11) 0.0059(11) -0.0020(12) 0.0077(12)
O23 0.0314(14) 0.0366(14) 0.0396(15) 0.0110(12) 0.0012(11) 0.0031(11)
O28 0.0370(15) 0.0309(13) 0.0262(11) 0.0074(10) 0.0053(10) 0.0090(11)
O30 0.0355(14) 0.0203(11) 0.0325(12) 0.0075(9) 0.0066(10) 0.0012(10)
O33 0.0278(13) 0.0288(12) 0.0375(13) 0.0132(10) 0.0044(10) 0.0064(10)
O35 0.0425(15) 0.0221(12) 0.0315(13) 0.0121(10) 0.0001(11) 0.0051(10)
O40 0.0356(13) 0.0268(13) 0.0318(13) 0.0096(10) 0.0015(11) 0.0010(10)
O45 0.0445(16) 0.0303(13) 0.0440(15) 0.0205(11) 0.0136(13) 0.0127(12)
O47 0.0536(17) 0.0265(13) 0.0329(14) 0.0149(11) 0.0038(12) 0.0069(11)
O56 0.0519(18) 0.0272(11) 0.0424(16) 0.0100(12) -0.0044(13) 0.0057(12)
O57 0.0509(15) 0.0484(16) 0.0398(15) 0.0080(13) 0.0170(13) 0.0164(14)
O59 0.0363(13) 0.0347(13) 0.0308(13) 0.0049(11) 0.0047(10) 0.0108(11)
O60 0.0445(16) 0.0381(13) 0.0474(16) 0.0160(13) 0.0017(13) 0.0008(12)
O72 0.0472(17) 0.0481(15) 0.0308(14) 0.0054(12) 0.0001(12) 0.0200(12)
O74 0.0548(16) 0.0466(16) 0.0290(13) 0.0119(12) 0.0015(12) 0.0112(13)
O76 0.067(2) 0.065(2) 0.061(2) 0.0377(17) 0.0062(14) 0.0067(16)
O79 0.0468(16) 0.0434(15) 0.0294(13) 0.0048(12) -0.0041(11) 0.0156(13)
O80 0.0476(16) 0.0489(15) 0.0348(14) 0.0198(12) -0.0142(12) 0.0003(12)
O85 0.0532(18) 0.0454(16) 0.0439(16) 0.0131(13) 0.0164(14) 0.0229(14)
O90 0.0487(18) 0.0845(18) 0.0372(16) 0.0233(15) -0.0096(13) 0.0094(15)
O97 0.078(3) 0.051(2) 0.114(3) 0.000(2) -0.026(2) 0.0049(18)
O100 0.074(2) 0.064(2) 0.071(2) 0.0313(17) 0.0412(19) 0.0338(18)
O109 0.115(4) 0.095(3) 0.0466(18) -0.0005(19) 0.029(2) 0.017(2)
O110 0.0249(14) 0.0378(15) 0.0354(13) -0.0024(11) -0.0035(10) 0.0117(11)
O115 0.0349(14) 0.0298(13) 0.0288(12) -0.0043(10) 0.0044(10) 0.0042(10)
O120 0.0547(18) 0.0261(12) 0.0337(14) 0.0066(11) 0.0086(13) 0.0075(12)
O122 0.0531(18) 0.0289(13) 0.0367(14) 0.0124(12) 0.0152(13) 0.0106(12)
O128 0.0409(16) 0.0310(13) 0.0327(13) 0.0116(11) 0.0009(11) 0.0032(11)
N6 0.0326(14) 0.0268(14) 0.0277(14) 0.0051(11) 0.0045(12) 0.0090(12)
N19 0.0285(15) 0.0214(13) 0.0300(14) 0.0076(11) 0.0050(11) 0.0040(11)
N31 0.0371(19) 0.0225(12) 0.0335(14) 0.0040(12) 0.0064(12) 0.0073(12)
N36 0.0267(14) 0.0273(14) 0.0346(16) 0.0188(12) 0.0082(11) 0.0038(11)
N55 0.0367(17) 0.0323(13) 0.0317(15) 0.0113(12) 0.0036(13) 0.0057(13)
N77 0.063(2) 0.0473(17) 0.0352(18) 0.0187(16) -0.0079(14) 0.0024(15)
N81 0.0534(19) 0.0397(17) 0.0245(16) 0.0075(12) 0.0004(14) 0.0152(14)
N99 0.073(2) 0.068(3) 0.066(2) 0.0305(19) 0.038(2) 0.024(2)
N111 0.0315(16) 0.0242(15) 0.0354(15) -0.0018(11) -0.0003(11) 0.0069(12)
C2 0.237(11) 0.076(4) 0.042(2) 0.015(3) 0.048(4) 0.026(6)
C3 0.0309(15) 0.0232(16) 0.042(2) 0.0098(13) 0.0080(15) 0.0105(12)
C4 0.0318(16) 0.0236(16) 0.043(2) 0.0084(13) 0.0062(15) 0.0079(13)
C5 0.0302(16) 0.0249(16) 0.0326(18) 0.0104(13) 0.0076(15) 0.0020(14)
C6 0.092(6) 0.110(6) 0.114(6) -0.019(4) -0.027(5) 0.033(4)
C12 0.0301(18) 0.0279(18) 0.0362(15) 0.0098(13) 0.0072(13) 0.0006(14)
C13 0.0255(17) 0.0241(17) 0.0387(16) 0.0089(13) 0.0047(13) -0.0018(13)
C14 0.035(2) 0.035(2) 0.0368(17) 0.0061(16) 0.0058(15) 0.0079(16)
C15 0.036(2) 0.050(2) 0.0332(19) 0.0119(16) 0.0014(16) 0.0087(17)
C16 0.030(2) 0.041(2) 0.0446(18) 0.0168(16) 0.0075(15) 0.0073(16)
C17 0.0360(19) 0.037(2) 0.0408(17) 0.0111(16) 0.0126(15) 0.0112(16)
C18 0.0353(18) 0.0212(17) 0.0282(17) 0.0067(13) 0.0043(13) 0.0053(14)
C22 0.0406(19) 0.0161(15) 0.0322(14) 0.0061(14) -0.0023(13) 0.0046(14)
C24 0.0366(19) 0.0226(16) 0.0304(15) 0.0117(13) 0.0005(14) 0.0032(13)
C25 0.0373(19) 0.0263(17) 0.0279(17) 0.0127(14) 0.0042(13) 0.0033(13)
C26 0.0317(17) 0.0219(15) 0.0300(15) 0.0111(12) 0.0085(13) 0.0027(13)
C27 0.0365(18) 0.0243(16) 0.0278(15) 0.0085(12) 0.0045(13) 0.0054(13)
C37 0.0318(17) 0.0251(18) 0.044(2) 0.0112(15) 0.0041(14) 0.0047(14)
C38 0.0305(17) 0.0196(16) 0.041(2) 0.0062(14) 0.0040(14) 0.0080(12)
C39 0.0320(16) 0.0235(16) 0.0245(17) 0.0037(13) 0.0071(13) 0.0071(12)
C41 0.047(2) 0.038(2) 0.037(2) 0.0152(17) 0.0027(16) 0.0050(16)
C42 0.044(2) 0.046(2) 0.045(2) 0.019(2) 0.0006(18) 0.0059(17)
C43 0.038(2) 0.053(2) 0.058(3) 0.025(2) -0.004(2) 0.0009(18)
C44 0.039(2) 0.031(2) 0.052(2) 0.0138(17) -0.0032(17) -0.0038(16)
C46 0.042(3) 0.0317(19) 0.060(3) 0.0062(18) 0.011(2) 0.0051(18)
C48 0.029(2) 0.0411(17) 0.048(2) 0.0240(16) 0.0156(14) 0.0159(15)
C49 0.049(3) 0.0421(18) 0.054(2) 0.0300(19) 0.0142(19) 0.0169(19)
C50 0.052(3) 0.049(2) 0.082(3) 0.036(2) 0.008(2) 0.0281(19)
C51 0.057(3) 0.067(3) 0.118(5) 0.059(3) -0.021(3) 0.002(3)
C52 0.059(3) 0.063(2) 0.091(4) 0.047(3) -0.017(3) 0.004(2)
C53 0.041(2) 0.0484(18) 0.057(3) 0.0284(18) 0.0042(17) 0.0113(17)
C54 0.040(2) 0.0461(18) 0.051(3) 0.0243(19) -0.0067(19) 0.0039(19)
C58 0.0504(19) 0.069(3) 0.053(3) 0.018(2) 0.016(2) 0.000(2)
C61 0.058(3) 0.0340(15) 0.045(2) 0.0100(14) 0.0129(17) 0.0134(17)
C62 0.093(4) 0.0358(16) 0.044(2) 0.0167(16) 0.002(2) -0.028(2)
C63 0.057(3) 0.0272(16) 0.043(2) 0.0123(15) 0.0038(19) 0.0007(17)
C68 0.0253(19) 0.039(2) 0.0304(16) 0.0097(13) 0.0026(15) 0.0106(15)
C69 0.036(2) 0.040(2) 0.0251(16) 0.0114(13) 0.0044(13) 0.0170(16)
C70 0.0325(19) 0.0266(17) 0.0311(15) 0.0081(14) 0.0005(14) 0.0082(15)
C71 0.0374(19) 0.0348(19) 0.0291(16) 0.0107(14) 0.0028(14) 0.0089(15)
C82 0.049(2) 0.038(2) 0.030(2) 0.0092(15) -0.0113(17) 0.0031(17)
C83 0.0500(18) 0.045(2) 0.0217(18) 0.0098(15) 0.0014(17) 0.0138(18)
C84 0.0502(18) 0.035(2) 0.035(2) 0.0063(15) 0.0084(17) 0.0194(17)
C86 0.042(2) 0.052(2) 0.035(2) 0.0072(17) 0.0068(17) 0.0213(19)
C87 0.0540(19) 0.047(2) 0.038(2) 0.0122(17) 0.0057(19) 0.0289(19)
C88 0.056(2) 0.053(3) 0.030(2) 0.0175(18) 0.0058(18) 0.020(2)
C89 0.048(2) 0.038(2) 0.036(2) 0.0117(16) 0.0052(17) 0.0164(18)
C96 0.096(4) 0.062(3) 0.072(4) 0.037(3) 0.014(3) 0.023(2)
C101 0.073(3) 0.082(4) 0.080(4) 0.033(3) 0.041(3) 0.026(3)
C102 0.097(3) 0.063(3) 0.141(6) 0.045(3) 0.083(4) 0.041(3)
C103 0.116(3) 0.098(5) 0.132(6) 0.067(4) 0.083(5) 0.046(4)
O104 0.105(3) 0.126(4) 0.143(4) 0.091(3) 0.055(3) 0.030(3)
C105 0.128(5) 0.125(6) 0.145(7) 0.085(5) 0.094(6) 0.054(5)
C106 0.131(5) 0.072(4) 0.173(8) 0.046(4) 0.105(6) 0.036(4)
C107 0.115(5) 0.085(5) 0.185(8) 0.048(4) 0.118(6) 0.046(4)
C108 0.104(4) 0.081(4) 0.190(8) 0.057(5) 0.103(5) 0.048(4)
C112 0.039(2) 0.037(2) 0.0295(16) 0.0112(13) 0.0108(14) 0.0112(16)
C113 0.0458(17) 0.035(2) 0.0336(17) 0.0043(14) 0.0108(15) 0.0105(17)
C114 0.0469(17) 0.0264(18) 0.0307(16) 0.0067(13) 0.0100(14) 0.0160(16)
C116 0.050(2) 0.042(2) 0.036(2) -0.0016(16) 0.0058(16) 0.0057(19)
C117 0.071(2) 0.070(3) 0.037(2) -0.011(2) 0.012(2) 0.008(3)
C118 0.074(2) 0.074(4) 0.043(2) -0.008(2) 0.018(2) 0.018(3)
C119 0.066(3) 0.068(3) 0.042(2) -0.008(2) 0.0160(19) 0.024(3)
C121 0.093(4) 0.0279(18) 0.048(3) 0.0062(19) 0.009(3) 0.017(2)
C124 0.0324(17) 0.0334(19) 0.051(2) 0.0148(16) 0.0089(17) 0.0113(15)
C125 0.039(2) 0.035(2) 0.062(3) 0.0128(16) 0.0178(18) 0.0102(15)
C126 0.0414(19) 0.0333(19) 0.068(3) 0.0047(17) 0.023(2) 0.0129(16)
C127 0.0433(19) 0.0277(18) 0.054(3) 0.0020(16) 0.0213(19) 0.0033(16)
C129 0.083(5) 0.107(5) 0.086(4) 0.037(4) 0.046(3) 0.032(4)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.8120(18)
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 . O20 2_756 2.348(3) yes
Mn1 . Mn1 2_756 3.2670(11) yes
Mn1 . Mn2 . 3.2680(8) yes
Mn1 . Mn3 . 3.2806(8) yes
Mn1 . O2 . 1.903(3) yes
Mn1 . O9 . 1.877(3) yes
Mn1 . O20 . 1.976(2) yes
Mn1 . O128 . 2.161(3) yes
Mn1 . N6 . 2.002(3) yes
Mn2 . Mn3 . 3.2413(8) yes
Mn2 . O7 . 1.908(3) yes
Mn2 . O9 . 1.899(2) yes
Mn2 . O115 . 1.859(2) yes
Mn2 . O120 . 2.286(3) yes
Mn2 . O122 . 2.287(3) yes
Mn2 . N111 . 2.001(3) yes
Mn3 . O9 . 1.877(3) yes
Mn3 . O11 . 1.863(3) yes
Mn3 . O21 . 2.213(3) yes
Mn3 . O110 . 1.882(3) yes
Mn3 . N19 . 2.003(3) yes
Mn4 . O30 2_666 2.365(3) yes
Mn4 . Mn4 2_666 3.2859(12) yes
Mn4 . Mn5 . 3.1616(8) yes
Mn4 . Mn6 . 3.2659(8) yes
Mn4 . O28 . 2.138(3) yes
Mn4 . O30 . 1.968(2) yes
Mn4 . O33 . 1.884(3) yes
Mn4 . O40 . 1.870(3) yes
Mn4 . N36 . 2.004(3) yes
Mn5 . O33 . 1.868(3) yes
Mn5 . O56 . 1.901(3) yes
Mn5 . O59 . 2.109(3) yes
Mn5 . O60 . 1.868(3) yes
Mn5 . N31 . 2.000(3) yes
Mn6 . O33 . 1.867(2) yes
Mn6 . O35 . 1.923(3) yes
Mn6 . O45 . 2.300(3) yes
Mn6 . O47 . 1.872(3) yes
Mn6 . O57 . 2.272(3) yes
Mn6 . N55 . 1.990(3) yes
Mn7 . Mn8 . 3.2619(10) yes
Mn7 . Mn9 . 3.1517(9) yes
Mn7 . O72 . 2.075(3) yes
Mn7 . O74 . 1.876(3) yes
Mn7 . O85 . 1.863(3) yes
Mn7 . O100 . 1.878(4) yes
Mn7 . N81 . 1.997(4) yes
Mn8 . Mn9 . 3.2407(12) yes
Mn8 . O74 . 1.859(3) yes
Mn8 . O76 . 1.917(4) yes
Mn8 . O97 . 2.295(4) yes
Mn8 . O109 . 2.366(4) yes
Mn8 . N99 . 2.003(5) yes
Mn8 . O104 . 1.849(5) yes
Mn9 . O80 2_655 2.332(3) yes
Mn9 . O74 . 1.870(3) yes
Mn9 . O79 . 2.130(3) yes
Mn9 . O80 . 1.975(3) yes
Mn9 . O90 . 1.868(4) yes
Mn9 . N77 . 2.026(4) yes
O1 . C7 . 1.369(11) yes
O1 . H10 . 0.850 no
O2 . C3 . 1.360(5) yes
O3 . C6 . 1.379(9) yes
O3 . H30 . 0.850 no
O4 . C8 . 1.36(2) yes
O4 . H40 . 0.850 no
O5 . H54 . 0.850 no
O5 . H55 . 0.850 no
O6 . C10 . 1.44(2) yes
O6 . H600 . 0.850 no
O7 . N6 . 1.369(4) yes
O11 . C12 . 1.320(5) yes
O20 . N19 . 1.393(4) yes
O21 . C22 . 1.254(5) yes
O23 . C22 . 1.254(5) yes
O28 . C27 . 1.258(5) yes
O30 . N31 . 1.391(4) yes
O35 . N36 . 1.386(4) yes
O40 . C39 . 1.349(5) yes
O45 . C46 . 1.420(5) yes
O45 . H450 . 0.850 no
O47 . C48 . 1.340(5) yes
O56 . N55 . 1.381(4) yes
O57 . C58 . 1.435(6) yes
O57 . H570 . 0.850 no
O59 . C27 . 1.260(5) yes
O60 . C61 . 1.308(5) yes
O72 . C71 . 1.252(5) yes
O76 . N77 . 1.372(6) yes
O79 . C71 . 1.260(5) yes
O80 . N81 . 1.407(5) yes
O85 . C84 . 1.331(5) yes
O90 . C91 . 1.334(5) yes
O97 . H974 . 0.850 no
O97 . H975 . 0.850 no
O100 . N99 . 1.385(5) yes
O109 . C2 . 1.336(8) yes
O109 . H1090 . 0.850 no
O110 . N111 . 1.365(4) yes
O115 . C114 . 1.313(5) yes
O120 . C121 . 1.425(5) yes
O120 . H1200 . 0.850 no
O122 . H1224 . 0.850 no
O122 . H1225 . 0.850 no
O128 . C129 . 1.333(6) yes
O128 . H1280 . 0.850 no
N6 . C5 . 1.303(5) yes
N19 . C18 . 1.308(5) yes
N31 . C63 . 1.277(5) yes
N36 . C37 . 1.271(5) yes
N55 . C54 . 1.304(5) yes
N77 . C96 . 1.265(7) yes
N81 . C82 . 1.294(6) yes
N99 . C101 . 1.316(8) yes
N111 . C112 . 1.289(5) yes
C1 . C91 . 1.397 yes
C1 . C95 . 1.410 yes
C1 . C96 . 1.465(8) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . C4 . 1.423(6) yes
C3 . C127 . 1.366(6) yes
C4 . C5 . 1.396(6) yes
C4 . C124 . 1.422(6) yes
C5 . H51 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . H711 . 0.950 no
C7 . H712 . 0.950 no
C7 . H713 . 0.950 no
C8 . H811 . 0.950 no
C8 . H812 . 0.950 no
C8 . H813 . 0.950 no
C9 . C11 . 1.305(17) yes
C9 . C62 . 1.511(11) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C19 . 1.411(18) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.391(6) yes
C12 . C17 . 1.436(6) yes
C13 . C14 . 1.404(6) yes
C13 . C18 . 1.437(6) yes
C14 . C15 . 1.352(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.413(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.363(6) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C67 . 1.436(13) yes
C19 . H191 . 0.950 no
C22 . C24 . 1.487(5) yes
C23 . C91 . 1.395 yes
C23 . C93 . 1.410 yes
C23 . H231 . 0.950 no
C24 . C25 . 1.398(6) yes
C24 . C70 . 1.404(5) yes
C25 . C26 . 1.385(6) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.498(5) yes
C26 . C68 . 1.406(5) yes
C37 . C38 . 1.448(5) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.396(5) yes
C38 . C44 . 1.407(6) yes
C39 . C41 . 1.390(6) yes
C41 . C42 . 1.399(6) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.360(6) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.392(6) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C48 . C49 . 1.422(6) yes
C48 . C53 . 1.418(7) yes
C49 . C50 . 1.411(6) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.344(8) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.404(8) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.386(7) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.435(6) yes
C54 . H541 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C61 . C62 . 1.412(7) yes
C61 . C67 . 1.401(7) yes
C62 . C63 . 1.440(6) yes
C62 . C64 . 1.472(8) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.348(11) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.400(12) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.439(10) yes
C66 . H661 . 0.950 no
C67 . H671 . 0.950 no
C68 . C69 . 1.385(6) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.375(5) yes
C69 . C71 . 1.514(6) yes
C70 . H701 . 0.950 no
C82 . C83 . 1.452(6) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.436(7) yes
C83 . C89 . 1.401(6) yes
C84 . C86 . 1.392(6) yes
C86 . C87 . 1.393(7) yes
C86 . H861 . 0.950 no
C87 . C88 . 1.381(7) yes
C87 . H871 . 0.950 no
C88 . C89 . 1.400(6) yes
C88 . H881 . 0.950 no
C89 . H891 . 0.950 no
C93 . C94 . 1.397 yes
C93 . H931 . 0.950 no
C94 . C95 . 1.395 yes
C94 . H941 . 0.950 no
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C101 . C102 . 1.427(9) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.380(11) yes
C102 . C108 . 1.406(10) yes
C103 . O104 . 1.389(9) yes
C103 . C105 . 1.409(10) yes
C105 . C106 . 1.378(12) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.313(13) yes
C106 . H1061 . 0.950 no
C107 . C108 . 1.385(10) yes
C107 . H1071 . 0.950 no
C108 . H1081 . 0.950 no
C112 . C113 . 1.455(6) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.392(6) yes
C113 . C119 . 1.406(6) yes
C114 . C116 . 1.423(6) yes
C116 . C117 . 1.393(7) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.373(8) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.350(8) yes
C118 . H1181 . 0.950 no
C119 . H1191 . 0.950 no
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C121 . H1213 . 0.950 no
C124 . C125 . 1.372(6) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.399(7) yes
C125 . H1251 . 0.950 no
C126 . C127 . 1.376(6) yes
C126 . H1261 . 0.950 no
C127 . H1271 . 0.950 no
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 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
O20 2_756 Mn1 . Mn1 2_756 36.82(6) yes
O20 2_756 Mn1 . Mn2 . 83.90(6) yes
Mn1 2_756 Mn1 . Mn2 . 102.41(3) yes
O20 2_756 Mn1 . Mn3 . 90.07(6) yes
Mn1 2_756 Mn1 . Mn3 . 73.22(2) yes
Mn2 . Mn1 . Mn3 . 59.334(18) yes
O20 2_756 Mn1 . O2 . 85.73(10) yes
Mn1 2_756 Mn1 . O2 . 86.92(8) yes
Mn2 . Mn1 . O2 . 147.54(8) yes
Mn3 . Mn1 . O2 . 151.39(8) yes
O20 2_756 Mn1 . O9 . 86.90(10) yes
Mn1 2_756 Mn1 . O9 . 87.54(8) yes
Mn2 . Mn1 . O9 . 30.24(8) yes
Mn3 . Mn1 . O9 . 29.09(8) yes
O2 . Mn1 . O9 . 172.61(11) yes
O20 2_756 Mn1 . O20 . 82.22(10) yes
Mn1 2_756 Mn1 . O20 . 45.40(7) yes
Mn2 . Mn1 . O20 . 118.80(8) yes
Mn3 . Mn1 . O20 . 61.40(7) yes
O2 . Mn1 . O20 . 89.98(11) yes
O20 2_756 Mn1 . O128 . 174.58(10) yes
Mn1 2_756 Mn1 . O128 . 137.94(8) yes
Mn2 . Mn1 . O128 . 100.00(7) yes
Mn3 . Mn1 . O128 . 88.72(8) yes
O2 . Mn1 . O128 . 92.81(11) yes
O20 2_756 Mn1 . N6 . 92.59(11) yes
Mn1 2_756 Mn1 . N6 . 129.40(10) yes
Mn2 . Mn1 . N6 . 59.33(9) yes
Mn3 . Mn1 . N6 . 117.88(9) yes
O2 . Mn1 . N6 . 90.61(12) yes
O9 . Mn1 . O20 . 89.62(11) yes
O9 . Mn1 . O128 . 94.58(11) yes
O20 . Mn1 . O128 . 92.56(10) yes
O9 . Mn1 . N6 . 89.12(12) yes
O20 . Mn1 . N6 . 174.72(12) yes
O128 . Mn1 . N6 . 92.65(11) yes
Mn1 . Mn2 . Mn3 . 60.527(18) yes
Mn1 . Mn2 . O7 . 62.46(8) yes
Mn3 . Mn2 . O7 . 122.64(8) yes
Mn1 . Mn2 . O9 . 29.86(8) yes
Mn3 . Mn2 . O9 . 30.66(8) yes
O7 . Mn2 . O9 . 92.12(11) yes
Mn1 . Mn2 . O115 . 151.22(9) yes
Mn3 . Mn2 . O115 . 147.99(9) yes
O7 . Mn2 . O115 . 88.76(11) yes
O9 . Mn2 . O115 . 176.53(12) yes
Mn1 . Mn2 . O120 . 88.74(7) yes
Mn3 . Mn2 . O120 . 78.60(7) yes
O7 . Mn2 . O120 . 94.56(11) yes
O9 . Mn2 . O120 . 82.46(10) yes
O115 . Mn2 . O120 . 94.12(11) yes
Mn1 . Mn2 . O122 . 85.56(7) yes
Mn3 . Mn2 . O122 . 91.49(8) yes
O7 . Mn2 . O122 . 90.03(11) yes
O9 . Mn2 . O122 . 88.56(11) yes
O115 . Mn2 . O122 . 94.80(11) yes
Mn1 . Mn2 . N111 . 119.43(9) yes
Mn3 . Mn2 . N111 . 59.75(9) yes
O7 . Mn2 . N111 . 176.09(13) yes
O9 . Mn2 . N111 . 90.03(12) yes
O115 . Mn2 . N111 . 89.28(12) yes
O120 . Mn2 . O122 . 170.05(10) yes
O120 . Mn2 . N111 . 88.96(12) yes
O122 . Mn2 . N111 . 86.75(12) yes
Mn2 . Mn3 . Mn1 . 60.139(18) yes
Mn2 . Mn3 . O9 . 31.05(8) yes
Mn1 . Mn3 . O9 . 29.09(8) yes
Mn2 . Mn3 . O11 . 149.54(9) yes
Mn1 . Mn3 . O11 . 149.21(9) yes
O9 . Mn3 . O11 . 174.09(12) yes
Mn2 . Mn3 . O21 . 89.49(7) yes
Mn1 . Mn3 . O21 . 93.11(8) yes
O9 . Mn3 . O21 . 91.25(11) yes
O11 . Mn3 . O21 . 94.61(12) yes
Mn2 . Mn3 . O110 . 62.48(8) yes
Mn1 . Mn3 . O110 . 121.64(8) yes
O9 . Mn3 . O110 . 93.09(11) yes
O11 . Mn3 . O110 . 87.06(11) yes
O21 . Mn3 . O110 . 96.21(11) yes
Mn2 . Mn3 . N19 . 120.02(9) yes
Mn1 . Mn3 . N19 . 59.92(9) yes
O9 . Mn3 . N19 . 89.00(12) yes
O11 . Mn3 . N19 . 89.64(12) yes
O21 . Mn3 . N19 . 95.73(11) yes
O110 . Mn3 . N19 . 167.83(13) yes
O30 2_666 Mn4 . Mn4 2_666 36.35(6) yes
O30 2_666 Mn4 . Mn5 . 103.19(7) yes
Mn4 2_666 Mn4 . Mn5 . 84.83(2) yes
O30 2_666 Mn4 . Mn6 . 82.90(6) yes
Mn4 2_666 Mn4 . Mn6 . 100.96(3) yes
Mn5 . Mn4 . Mn6 . 60.933(18) yes
O30 2_666 Mn4 . O28 . 173.50(10) yes
Mn4 2_666 Mn4 . O28 . 137.16(8) yes
Mn5 . Mn4 . O28 . 73.39(7) yes
Mn6 . Mn4 . O28 . 99.86(7) yes
O30 2_666 Mn4 . O30 . 81.78(10) yes
Mn4 2_666 Mn4 . O30 . 45.44(8) yes
Mn5 . Mn4 . O30 . 64.86(8) yes
Mn6 . Mn4 . O30 . 117.78(8) yes
O28 . Mn4 . O30 . 91.73(10) yes
O30 2_666 Mn4 . O33 . 88.04(10) yes
Mn4 2_666 Mn4 . O33 . 88.74(9) yes
Mn5 . Mn4 . O33 . 32.42(8) yes
Mn6 . Mn4 . O33 . 29.32(8) yes
O28 . Mn4 . O33 . 91.56(11) yes
O30 2_666 Mn4 . O40 . 86.99(11) yes
Mn4 2_666 Mn4 . O40 . 86.74(9) yes
Mn5 . Mn4 . O40 . 148.88(8) yes
Mn6 . Mn4 . O40 . 150.19(8) yes
O28 . Mn4 . O40 . 93.29(11) yes
O30 2_666 Mn4 . N36 . 83.69(11) yes
Mn4 2_666 Mn4 . N36 . 120.04(9) yes
Mn5 . Mn4 . N36 . 118.56(9) yes
Mn6 . Mn4 . N36 . 59.61(8) yes
O28 . Mn4 . N36 . 102.79(11) yes
O30 . Mn4 . O33 . 90.26(11) yes
O30 . Mn4 . O40 . 88.17(11) yes
O33 . Mn4 . O40 . 174.95(13) yes
O30 . Mn4 . N36 . 165.47(12) yes
O33 . Mn4 . N36 . 88.82(11) yes
O40 . Mn4 . N36 . 91.50(11) yes
Mn4 . Mn5 . O33 . 32.72(8) yes
Mn4 . Mn5 . O56 . 123.71(9) yes
O33 . Mn5 . O56 . 91.90(11) yes
Mn4 . Mn5 . O59 . 81.02(7) yes
O33 . Mn5 . O59 . 95.09(11) yes
O56 . Mn5 . O59 . 102.46(12) yes
Mn4 . Mn5 . O60 . 150.06(9) yes
O33 . Mn5 . O60 . 166.52(13) yes
O56 . Mn5 . O60 . 85.85(12) yes
O59 . Mn5 . O60 . 98.38(13) yes
Mn4 . Mn5 . N31 . 60.77(9) yes
O33 . Mn5 . N31 . 89.73(12) yes
O56 . Mn5 . N31 . 166.24(14) yes
O59 . Mn5 . N31 . 91.00(12) yes
O60 . Mn5 . N31 . 89.38(13) yes
Mn4 . Mn6 . O33 . 29.60(8) yes
Mn4 . Mn6 . O35 . 62.55(7) yes
O33 . Mn6 . O35 . 92.13(11) yes
Mn4 . Mn6 . O45 . 90.04(6) yes
O33 . Mn6 . O45 . 83.18(11) yes
O35 . Mn6 . O45 . 100.36(11) yes
Mn4 . Mn6 . O47 . 152.20(9) yes
O33 . Mn6 . O47 . 172.55(13) yes
O35 . Mn6 . O47 . 90.23(11) yes
O45 . Mn6 . O47 . 89.45(11) yes
Mn4 . Mn6 . O57 . 92.18(8) yes
O33 . Mn6 . O57 . 93.40(12) yes
O35 . Mn6 . O57 . 90.36(12) yes
O45 . Mn6 . O57 . 168.84(11) yes
O47 . Mn6 . O57 . 93.65(13) yes
Mn4 . Mn6 . N55 . 117.02(9) yes
O33 . Mn6 . N55 . 87.79(12) yes
O35 . Mn6 . N55 . 173.39(14) yes
O45 . Mn6 . N55 . 86.19(12) yes
O47 . Mn6 . N55 . 90.68(12) yes
O57 . Mn6 . N55 . 83.05(13) yes
Mn8 . Mn7 . Mn9 . 60.67(2) yes
Mn8 . Mn7 . O72 . 94.84(9) yes
Mn9 . Mn7 . O72 . 77.91(8) yes
Mn8 . Mn7 . O74 . 29.02(10) yes
Mn9 . Mn7 . O74 . 32.68(10) yes
O72 . Mn7 . O74 . 92.00(12) yes
Mn8 . Mn7 . O85 . 148.07(10) yes
Mn9 . Mn7 . O85 . 150.89(10) yes
O72 . Mn7 . O85 . 97.93(12) yes
O74 . Mn7 . O85 . 170.06(13) yes
Mn8 . Mn7 . O100 . 62.46(11) yes
Mn9 . Mn7 . O100 . 123.06(11) yes
O72 . Mn7 . O100 . 104.59(16) yes
O74 . Mn7 . O100 . 91.15(15) yes
O85 . Mn7 . O100 . 85.98(14) yes
Mn8 . Mn7 . N81 . 118.75(10) yes
Mn9 . Mn7 . N81 . 61.82(10) yes
O72 . Mn7 . N81 . 92.37(14) yes
O74 . Mn7 . N81 . 90.10(13) yes
O85 . Mn7 . N81 . 89.88(14) yes
O100 . Mn7 . N81 . 162.94(16) yes
Mn7 . Mn8 . Mn9 . 57.98(2) yes
Mn7 . Mn8 . O74 . 29.31(9) yes
Mn9 . Mn8 . O74 . 29.77(9) yes
Mn7 . Mn8 . O76 . 120.67(11) yes
Mn9 . Mn8 . O76 . 62.80(11) yes
O74 . Mn8 . O76 . 92.32(14) yes
Mn7 . Mn8 . O97 . 88.28(13) yes
Mn9 . Mn8 . O97 . 88.23(14) yes
O74 . Mn8 . O97 . 93.93(17) yes
O76 . Mn8 . O97 . 86.53(17) yes
Mn7 . Mn8 . O109 . 83.36(12) yes
Mn9 . Mn8 . O109 . 89.35(12) yes
O74 . Mn8 . O109 . 79.93(15) yes
O76 . Mn8 . O109 . 99.77(17) yes
O97 . Mn8 . O109 . 171.31(17) yes
Mn7 . Mn8 . N99 . 59.70(13) yes
Mn9 . Mn8 . N99 . 117.57(13) yes
O74 . Mn8 . N99 . 88.75(16) yes
O76 . Mn8 . N99 . 173.16(19) yes
O97 . Mn8 . N99 . 86.66(19) yes
Mn7 . Mn8 . O104 . 151.06(17) yes
Mn9 . Mn8 . O104 . 150.72(17) yes
O74 . Mn8 . O104 . 171.3(2) yes
O76 . Mn8 . O104 . 88.3(2) yes
O97 . Mn8 . O104 . 94.7(3) yes
O109 . Mn8 . N99 . 87.07(19) yes
O109 . Mn8 . O104 . 91.4(2) yes
N99 . Mn8 . O104 . 91.7(2) yes
O80 2_655 Mn9 . Mn7 . 101.91(8) yes
O80 2_655 Mn9 . Mn8 . 84.13(8) yes
Mn7 . Mn9 . Mn8 . 61.35(2) yes
O80 2_655 Mn9 . O74 . 87.36(12) yes
Mn7 . Mn9 . O74 . 32.79(9) yes
Mn8 . Mn9 . O74 . 29.57(9) yes
O80 2_655 Mn9 . O79 . 175.09(12) yes
Mn7 . Mn9 . O79 . 76.71(8) yes
Mn8 . Mn9 . O79 . 99.15(9) yes
O74 . Mn9 . O79 . 93.71(12) yes
O80 2_655 Mn9 . O80 . 78.54(12) yes
Mn7 . Mn9 . O80 . 64.85(9) yes
Mn8 . Mn9 . O80 . 117.82(10) yes
O74 . Mn9 . O80 . 89.96(13) yes
O79 . Mn9 . O80 . 96.66(12) yes
O80 2_655 Mn9 . O90 . 87.64(14) yes
Mn7 . Mn9 . O90 . 150.03(11) yes
Mn8 . Mn9 . O90 . 148.56(11) yes
O74 . Mn9 . O90 . 174.92(14) yes
O79 . Mn9 . O90 . 91.35(13) yes
O80 2_655 Mn9 . N77 . 86.66(13) yes
Mn7 . Mn9 . N77 . 118.16(13) yes
Mn8 . Mn9 . N77 . 58.88(13) yes
O74 . Mn9 . N77 . 88.37(16) yes
O79 . Mn9 . N77 . 98.15(13) yes
O80 . Mn9 . O90 . 89.93(16) yes
O80 . Mn9 . N77 . 165.17(14) yes
O90 . Mn9 . N77 . 90.44(17) yes
C7 . O1 . H10 . 128.9 no
Mn1 . O2 . C3 . 124.8(2) yes
C6 . O3 . H30 . 109.4 no
C8 . O4 . H40 . 119.7 no
H54 . O5 . H55 . 107.8 no
C10 . O6 . H600 . 108.0 no
Mn2 . O7 . N6 . 118.5(2) yes
Mn2 . O9 . Mn3 . 118.28(13) yes
Mn2 . O9 . Mn1 . 119.89(14) yes
Mn3 . O9 . Mn1 . 121.82(13) yes
Mn3 . O11 . C12 . 126.3(3) yes
Mn1 2_756 O20 . Mn1 . 97.78(10) yes
Mn1 2_756 O20 . N19 . 107.21(18) yes
Mn1 . O20 . N19 . 115.19(18) yes
Mn3 . O21 . C22 . 120.4(2) yes
Mn4 . O28 . C27 . 134.1(3) yes
Mn4 2_666 O30 . Mn4 . 98.22(10) yes
Mn4 2_666 O30 . N31 . 117.3(2) yes
Mn4 . O30 . N31 . 111.6(2) yes
Mn4 . O33 . Mn5 . 114.86(13) yes
Mn4 . O33 . Mn6 . 121.08(14) yes
Mn5 . O33 . Mn6 . 121.57(14) yes
Mn6 . O35 . N36 . 117.24(19) yes
Mn4 . O40 . C39 . 128.4(2) yes
Mn6 . O45 . C46 . 131.9(2) yes
Mn6 . O45 . H450 . 109.4 no
C46 . O45 . H450 . 113.1 no
Mn6 . O47 . C48 . 129.9(3) yes
Mn5 . O56 . N55 . 117.2(2) yes
Mn6 . O57 . C58 . 125.1(3) yes
Mn6 . O57 . H570 . 126.0 no
C58 . O57 . H570 . 102.6 no
Mn5 . O59 . C27 . 123.8(2) yes
Mn5 . O60 . C61 . 129.7(3) yes
Mn7 . O72 . C71 . 130.1(3) yes
Mn7 . O74 . Mn9 . 114.53(15) yes
Mn7 . O74 . Mn8 . 121.67(17) yes
Mn9 . O74 . Mn8 . 120.66(16) yes
Mn8 . O76 . N77 . 115.5(2) yes
Mn9 . O79 . C71 . 128.5(3) yes
Mn9 2_655 O80 . Mn9 . 101.46(12) yes
Mn9 2_655 O80 . N81 . 115.0(2) yes
Mn9 . O80 . N81 . 112.2(2) yes
Mn7 . O85 . C84 . 130.8(3) yes
Mn9 . O90 . C91 . 125.8(3) yes
Mn8 . O97 . H974 . 109.1 no
Mn8 . O97 . H975 . 109.2 no
H974 . O97 . H975 . 109.5 no
Mn7 . O100 . N99 . 120.2(3) yes
Mn8 . O109 . C2 . 129.8(4) yes
Mn8 . O109 . H1090 . 112.2 no
C2 . O109 . H1090 . 105.7 no
Mn3 . O110 . N111 . 120.0(2) yes
Mn2 . O115 . C114 . 131.1(3) yes
Mn2 . O120 . C121 . 124.6(3) yes
Mn2 . O120 . H1200 . 100.8 no
C121 . O120 . H1200 . 108.5 no
Mn2 . O122 . H1224 . 135.5 no
Mn2 . O122 . H1225 . 95.5 no
H1224 . O122 . H1225 . 125.1 no
Mn1 . O128 . C129 . 126.2(4) yes
Mn1 . O128 . H1280 . 119.6 no
C129 . O128 . H1280 . 100.6 no
O7 . N6 . Mn1 . 119.1(2) yes
O7 . N6 . C5 . 115.3(3) yes
Mn1 . N6 . C5 . 125.6(3) yes
O20 . N19 . Mn3 . 116.7(2) yes
O20 . N19 . C18 . 115.0(3) yes
Mn3 . N19 . C18 . 127.2(3) yes
O30 . N31 . Mn5 . 118.4(2) yes
O30 . N31 . C63 . 114.2(3) yes
Mn5 . N31 . C63 . 127.3(3) yes
O35 . N36 . Mn4 . 118.3(2) yes
O35 . N36 . C37 . 115.8(3) yes
Mn4 . N36 . C37 . 125.7(3) yes
O56 . N55 . Mn6 . 119.6(2) yes
O56 . N55 . C54 . 112.3(3) yes
Mn6 . N55 . C54 . 127.9(3) yes
O76 . N77 . Mn9 . 116.9(3) yes
O76 . N77 . C96 . 117.3(4) yes
Mn9 . N77 . C96 . 125.7(4) yes
O80 . N81 . Mn7 . 117.3(2) yes
O80 . N81 . C82 . 113.7(4) yes
Mn7 . N81 . C82 . 129.0(3) yes
O100 . N99 . Mn8 . 117.6(3) yes
O100 . N99 . C101 . 116.4(5) yes
Mn8 . N99 . C101 . 125.9(4) yes
O110 . N111 . Mn2 . 117.8(2) yes
O110 . N111 . C112 . 114.7(3) yes
Mn2 . N111 . C112 . 127.4(3) yes
C91 . C1 . C95 . 120.426 yes
C91 . C1 . C96 . 124.7(4) yes
C95 . C1 . C96 . 114.9(4) yes
O109 . C2 . H21 . 109.1 no
O109 . C2 . H22 . 110.1 no
H21 . C2 . H22 . 109.5 no
O109 . C2 . H23 . 109.1 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
O2 . C3 . C4 . 120.8(3) yes
O2 . C3 . C127 . 118.3(3) yes
C4 . C3 . C127 . 120.8(4) yes
C3 . C4 . C5 . 126.3(4) yes
C3 . C4 . C124 . 116.0(4) yes
C5 . C4 . C124 . 117.7(4) yes
C4 . C5 . N6 . 123.1(4) yes
C4 . C5 . H51 . 118.5 no
N6 . C5 . H51 . 118.4 no
O3 . C6 . H61 . 109.0 no
O3 . C6 . H62 . 110.0 no
H61 . C6 . H62 . 109.5 no
O3 . C6 . H63 . 109.4 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
O1 . C7 . H711 . 108.8 no
O1 . C7 . H712 . 109.9 no
H711 . C7 . H712 . 109.5 no
O1 . C7 . H713 . 109.6 no
H711 . C7 . H713 . 109.5 no
H712 . C7 . H713 . 109.5 no
O4 . C8 . H811 . 110.0 no
O4 . C8 . H812 . 109.1 no
H811 . C8 . H812 . 109.5 no
O4 . C8 . H813 . 109.3 no
H811 . C8 . H813 . 109.5 no
H812 . C8 . H813 . 109.5 no
C11 . C9 . C62 . 123.6(10) yes
C11 . C9 . H91 . 118.3 no
C62 . C9 . H91 . 118.2 no
O6 . C10 . H101 . 111.5 no
O6 . C10 . H102 . 108.9 no
H101 . C10 . H102 . 109.5 no
O6 . C10 . H103 . 108.0 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . C19 . 121.1(12) yes
C9 . C11 . H111 . 119.4 no
C19 . C11 . H111 . 119.5 no
O11 . C12 . C13 . 124.7(4) yes
O11 . C12 . C17 . 116.4(3) yes
C13 . C12 . C17 . 118.8(4) yes
C12 . C13 . C14 . 120.0(4) yes
C12 . C13 . C18 . 122.4(3) yes
C14 . C13 . C18 . 117.6(4) yes
C13 . C14 . C15 . 121.1(4) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 119.4(4) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C17 . 121.4(4) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 119.4 no
C12 . C17 . C16 . 119.2(4) yes
C12 . C17 . H171 . 120.4 no
C16 . C17 . H171 . 120.4 no
C13 . C18 . N19 . 122.1(3) yes
C13 . C18 . H181 . 119.0 no
N19 . C18 . H181 . 118.9 no
C11 . C19 . C67 . 116.9(11) yes
C11 . C19 . H191 . 121.5 no
C67 . C19 . H191 . 121.6 no
O23 . C22 . O21 . 124.3(3) yes
O23 . C22 . C24 . 116.6(3) yes
O21 . C22 . C24 . 119.2(4) yes
C91 . C23 . C93 . 120.254 yes
C91 . C23 . H231 . 119.9 no
C93 . C23 . H231 . 119.9 no
C22 . C24 . C25 . 122.4(3) yes
C22 . C24 . C70 . 118.7(3) yes
C25 . C24 . C70 . 118.8(3) yes
C24 . C25 . C26 . 120.4(4) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.2(3) yes
C25 . C26 . C68 . 120.1(4) yes
C27 . C26 . C68 . 119.7(3) yes
C26 . C27 . O59 . 118.3(3) yes
C26 . C27 . O28 . 116.4(3) yes
O59 . C27 . O28 . 125.4(4) yes
N36 . C37 . C38 . 124.5(4) yes
N36 . C37 . H371 . 117.7 no
C38 . C37 . H371 . 117.8 no
C37 . C38 . C39 . 124.1(3) yes
C37 . C38 . C44 . 116.9(3) yes
C39 . C38 . C44 . 118.6(3) yes
C38 . C39 . O40 . 122.5(3) yes
C38 . C39 . C41 . 119.9(4) yes
O40 . C39 . C41 . 117.5(3) yes
C39 . C41 . C42 . 120.6(4) yes
C39 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C43 . 119.8(4) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 120.5(4) yes
C42 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 119.7 no
C38 . C44 . C43 . 120.5(4) yes
C38 . C44 . H441 . 119.8 no
C43 . C44 . H441 . 119.7 no
O45 . C46 . H461 . 109.5 no
O45 . C46 . H462 . 109.5 no
H461 . C46 . H462 . 109.5 no
O45 . C46 . H463 . 109.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
O47 . C48 . C49 . 117.4(4) yes
O47 . C48 . C53 . 123.8(4) yes
C49 . C48 . C53 . 118.7(4) yes
C48 . C49 . C50 . 118.7(4) yes
C48 . C49 . H491 . 120.7 no
C50 . C49 . H491 . 120.6 no
C49 . C50 . C51 . 122.3(5) yes
C49 . C50 . H501 . 118.8 no
C51 . C50 . H501 . 118.9 no
C50 . C51 . C52 . 119.3(5) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 120.3 no
C51 . C52 . C53 . 121.2(5) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 119.3 no
C48 . C53 . C52 . 119.6(4) yes
C48 . C53 . C54 . 122.5(4) yes
C52 . C53 . C54 . 117.8(5) yes
C53 . C54 . N55 . 124.0(4) yes
C53 . C54 . H541 . 118.1 no
N55 . C54 . H541 . 117.9 no
O57 . C58 . H581 . 109.5 no
O57 . C58 . H582 . 109.6 no
H581 . C58 . H582 . 109.5 no
O57 . C58 . H583 . 109.4 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
O60 . C61 . C62 . 121.9(4) yes
O60 . C61 . C67 . 118.3(4) yes
C62 . C61 . C67 . 119.7(4) yes
C61 . C62 . C63 . 124.1(4) yes
C61 . C62 . C64 . 118.3(5) yes
C63 . C62 . C64 . 116.7(5) yes
C62 . C63 . N31 . 122.5(4) yes
C62 . C63 . H631 . 118.8 no
N31 . C63 . H631 . 118.7 no
C62 . C64 . C65 . 119.7(7) yes
C62 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . C66 . 121.4(8) yes
C64 . C65 . H651 . 119.5 no
C66 . C65 . H651 . 119.1 no
C65 . C66 . C67 . 119.9(7) yes
C65 . C66 . H661 . 120.1 no
C67 . C66 . H661 . 120.0 no
C66 . C67 . C61 . 118.9(5) yes
C66 . C67 . H671 . 120.6 no
C61 . C67 . H671 . 120.6 no
C26 . C68 . C69 . 119.3(3) yes
C26 . C68 . H681 . 120.3 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . C70 . 120.7(4) yes
C68 . C69 . C71 . 122.3(3) yes
C70 . C69 . C71 . 116.9(3) yes
C24 . C70 . C69 . 120.6(4) yes
C24 . C70 . H701 . 119.8 no
C69 . C70 . H701 . 119.7 no
C69 . C71 . O79 . 116.6(4) yes
C69 . C71 . O72 . 117.3(3) yes
O79 . C71 . O72 . 125.9(4) yes
N81 . C82 . C83 . 123.3(4) yes
N81 . C82 . H821 . 118.3 no
C83 . C82 . H821 . 118.4 no
C82 . C83 . C84 . 121.9(4) yes
C82 . C83 . C89 . 117.9(4) yes
C84 . C83 . C89 . 120.0(4) yes
C83 . C84 . O85 . 123.3(4) yes
C83 . C84 . C86 . 117.5(4) yes
O85 . C84 . C86 . 119.2(4) yes
C84 . C86 . C87 . 120.9(4) yes
C84 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.6 no
C86 . C87 . C88 . 122.6(4) yes
C86 . C87 . H871 . 118.8 no
C88 . C87 . H871 . 118.6 no
C87 . C88 . C89 . 117.4(4) yes
C87 . C88 . H881 . 121.2 no
C89 . C88 . H881 . 121.3 no
C83 . C89 . C88 . 121.6(4) yes
C83 . C89 . H891 . 119.3 no
C88 . C89 . H891 . 119.1 no
C1 . C91 . C23 . 119.320 yes
C1 . C91 . O90 . 122.1(4) yes
C23 . C91 . O90 . 118.4(4) yes
C23 . C93 . C94 . 120.426 yes
C23 . C93 . H931 . 119.8 no
C94 . C93 . H931 . 119.8 no
C93 . C94 . C95 . 119.320 yes
C93 . C94 . H941 . 120.3 no
C95 . C94 . H941 . 120.3 no
C1 . C95 . C94 . 120.254 yes
C1 . C95 . H951 . 119.9 no
C94 . C95 . H951 . 119.9 no
C1 . C96 . N77 . 121.7(5) yes
C1 . C96 . H961 . 119.2 no
N77 . C96 . H961 . 119.1 no
N99 . C101 . C102 . 124.8(6) yes
N99 . C101 . H1011 . 117.6 no
C102 . C101 . H1011 . 117.6 no
C101 . C102 . C103 . 123.3(6) yes
C101 . C102 . C108 . 116.7(7) yes
C103 . C102 . C108 . 119.7(6) yes
C102 . C103 . O104 . 124.3(6) yes
C102 . C103 . C105 . 117.8(8) yes
O104 . C103 . C105 . 117.9(7) yes
C103 . O104 . Mn8 . 128.4(4) yes
C103 . C105 . C106 . 120.3(8) yes
C103 . C105 . H1051 . 119.9 no
C106 . C105 . H1051 . 119.8 no
C105 . C106 . C107 . 121.6(7) yes
C105 . C106 . H1061 . 119.4 no
C107 . C106 . H1061 . 119.0 no
C106 . C107 . C108 . 120.5(7) yes
C106 . C107 . H1071 . 120.1 no
C108 . C107 . H1071 . 119.4 no
C102 . C108 . C107 . 119.8(8) yes
C102 . C108 . H1081 . 120.0 no
C107 . C108 . H1081 . 120.2 no
N111 . C112 . C113 . 124.5(4) yes
N111 . C112 . H1121 . 117.8 no
C113 . C112 . H1121 . 117.8 no
C112 . C113 . C114 . 121.0(4) yes
C112 . C113 . C119 . 118.6(4) yes
C114 . C113 . C119 . 120.4(4) yes
C113 . C114 . O115 . 124.9(4) yes
C113 . C114 . C116 . 117.8(4) yes
O115 . C114 . C116 . 117.3(4) yes
C114 . C116 . C117 . 119.5(5) yes
C114 . C116 . H1161 . 120.3 no
C117 . C116 . H1161 . 120.2 no
C116 . C117 . C118 . 121.3(5) yes
C116 . C117 . H1171 . 119.3 no
C118 . C117 . H1171 . 119.4 no
C117 . C118 . C119 . 119.8(5) yes
C117 . C118 . H1181 . 120.1 no
C119 . C118 . H1181 . 120.1 no
C113 . C119 . C118 . 121.1(5) yes
C113 . C119 . H1191 . 119.4 no
C118 . C119 . H1191 . 119.5 no
O120 . C121 . H1211 . 109.4 no
O120 . C121 . H1212 . 109.5 no
H1211 . C121 . H1212 . 109.5 no
O120 . C121 . H1213 . 109.5 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.5 no
C4 . C124 . C125 . 122.8(4) yes
C4 . C124 . H1241 . 118.6 no
C125 . C124 . H1241 . 118.6 no
C124 . C125 . C126 . 118.8(4) yes
C124 . C125 . H1251 . 120.6 no
C126 . C125 . H1251 . 120.6 no
C125 . C126 . C127 . 120.0(4) yes
C125 . C126 . H1261 . 120.0 no
C127 . C126 . H1261 . 120.0 no
C126 . C127 . C3 . 121.6(4) yes
C126 . C127 . H1271 . 119.3 no
C3 . C127 . H1271 . 119.2 no
O128 . C129 . H1291 . 109.4 no
O128 . C129 . H1292 . 109.4 no
H1291 . C129 . H1292 . 109.5 no
O128 . C129 . H1293 . 109.6 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/10/11 at 16:57:57
#
#LIST 12
BLOCK SCALE X'S
CONT MN(1, U'S) UNTIL MN(9)
CONT O(1, U[ISO])
CONT O(2, U'S) UNTIL O(3)
CONT O(4, U[ISO]) UNTIL O(6)
CONT O(7, U'S) UNTIL N(111)
CONT C(1, U[ISO])
CONT C(2, U'S) UNTIL C(6)
CONT C(7, U[ISO]) UNTIL C(11)
CONT C(12, U'S) UNTIL C(18)
CONT C(19, U[ISO])
CONT C(22, U'S)
CONT C(23, U[ISO])
CONT C(24, U'S) UNTIL C(63)
CONT C(64, U[ISO]) UNTIL C(67)
CONT C(68, U'S) UNTIL C(89)
CONT C(91, U[ISO]) UNTIL C(95)
CONT C(96, U'S) UNTIL C(129)
GROUP C(1) C(23) C(91) C(93) C(94) C(95) H(941) H(951) H(931) H(231)
RIDE O ( 1,X'S) H ( 10,X'S)
RIDE O ( 3,X'S) H ( 30,X'S)
RIDE O ( 4,X'S) H ( 40,X'S)
RIDE O ( 5,X'S) H ( 54,X'S) H ( 55,X'S)
RIDE O ( 6,X'S) H ( 600,X'S)
RIDE O ( 45,X'S) H ( 450,X'S)
RIDE O ( 57,X'S) H ( 570,X'S)
RIDE O ( 97,X'S) H ( 974,X'S) H ( 975,X'S)
RIDE O ( 109,X'S) H (1090,X'S)
RIDE O ( 120,X'S) H (1200,X'S)
RIDE O ( 122,X'S) H (1224,X'S) H (1225,X'S)
RIDE O ( 128,X'S) H (1280,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S)
RIDE C ( 7,X'S) H ( 711,X'S) H ( 712,X'S) H ( 713,X'S)
RIDE C ( 8,X'S) H ( 811,X'S) H ( 812,X'S) H ( 813,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S) H ( 103,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S) H ( 463,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S)
RIDE C ( 63,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S)
RIDE C ( 65,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S)
RIDE C ( 67,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 681,X'S)
RIDE C ( 70,X'S) H ( 701,X'S)
RIDE C ( 82,X'S) H ( 821,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 105,X'S) H (1051,X'S)
RIDE C ( 106,X'S) H (1061,X'S)
RIDE C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 112,X'S) H (1121,X'S)
RIDE C ( 116,X'S) H (1161,X'S)
RIDE C ( 117,X'S) H (1171,X'S)
RIDE C ( 118,X'S) H (1181,X'S)
RIDE C ( 119,X'S) H (1191,X'S)
RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1261,X'S)
RIDE C ( 127,X'S) H (1271,X'S)
RIDE C ( 129,X'S) H (1291,X'S) H (1292,X'S) H (1293,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/10/11 at 16:57:57
#
#LIST 16
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(2) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(20) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(128) TO O(2)
VIBR .0, 0.00500 = O(128) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = N(6) TO O(2)
VIBR .0, 0.00500 = N(6) TO O(9)
VIBR .0, 0.00500 = N(6) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(128)
VIBR .0, 0.00500 = O(9) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(7)
VIBR .0, 0.00500 = O(120) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(7)
VIBR .0, 0.00500 = O(122) TO O(9)
VIBR .0, 0.00500 = O(122) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(7)
VIBR .0, 0.00500 = N(111) TO O(9)
VIBR .0, 0.00500 = N(111) TO O(115)
VIBR .0, 0.00500 = N(111) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(122)
VIBR .0, 0.00500 = O(11) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(9)
VIBR .0, 0.00500 = O(110) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(9)
VIBR .0, 0.00500 = N(19) TO O(11)
VIBR .0, 0.00500 = N(19) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(110)
VIBR .0, 0.00500 = O(28) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(33) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(40) TO O(28)
VIBR .0, 0.00500 = O(40) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = N(36) TO O(28)
VIBR .0, 0.00500 = N(36) TO O(30)
VIBR .0, 0.00500 = N(36) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(40)
VIBR .0, 0.00500 = O(56) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(33)
VIBR .0, 0.00500 = O(60) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(33)
VIBR .0, 0.00500 = N(31) TO O(56)
VIBR .0, 0.00500 = N(31) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(60)
VIBR .0, 0.00500 = O(35) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(33)
VIBR .0, 0.00500 = O(47) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(33)
VIBR .0, 0.00500 = O(57) TO O(35)
VIBR .0, 0.00500 = O(57) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(33)
VIBR .0, 0.00500 = N(55) TO O(35)
VIBR .0, 0.00500 = N(55) TO O(45)
VIBR .0, 0.00500 = N(55) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(57)
VIBR .0, 0.00500 = O(74) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(72)
VIBR .0, 0.00500 = O(100) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(72)
VIBR .0, 0.00500 = N(81) TO O(74)
VIBR .0, 0.00500 = N(81) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(100)
VIBR .0, 0.00500 = O(76) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(74)
VIBR .0, 0.00500 = O(109) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(74)
VIBR .0, 0.00500 = N(99) TO O(76)
VIBR .0, 0.00500 = N(99) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(109)
VIBR .0, 0.00500 = O(104) TO O(74)
VIBR .0, 0.00500 = O(104) TO O(76)
VIBR .0, 0.00500 = O(104) TO O(97)
VIBR .0, 0.00500 = O(104) TO O(109)
VIBR .0, 0.00500 = O(104) TO N(99)
VIBR .0, 0.00500 = O(74) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(80) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(90) TO O(74)
VIBR .0, 0.00500 = O(90) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(80,-1,1,1)
VIBR .0, 0.00500 = N(77) TO O(74)
VIBR .0, 0.00500 = N(77) TO O(79)
VIBR .0, 0.00500 = N(77) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(90)
VIBR .0, 0.00200 = O(2) TO C(3)
VIBR .0, 0.00200 = O(7) TO N(6)
VIBR .0, 0.00200 = O(11) TO C(12)
VIBR .0, 0.00200 = O(20) TO N(19)
VIBR .0, 0.00200 = O(21) TO C(22)
VIBR .0, 0.00200 = O(23) TO C(22)
VIBR .0, 0.00200 = O(28) TO C(27)
VIBR .0, 0.00200 = O(30) TO N(31)
VIBR .0, 0.00200 = O(35) TO N(36)
VIBR .0, 0.00200 = O(40) TO C(39)
VIBR .0, 0.00200 = O(45) TO C(46)
VIBR .0, 0.00200 = O(47) TO C(48)
VIBR .0, 0.00200 = O(56) TO N(55)
VIBR .0, 0.00200 = O(57) TO C(58)
VIBR .0, 0.00200 = O(59) TO C(27)
VIBR .0, 0.00200 = O(60) TO C(61)
VIBR .0, 0.00200 = O(72) TO C(71)
VIBR .0, 0.00200 = O(76) TO N(77)
VIBR .0, 0.00200 = O(79) TO C(71)
VIBR .0, 0.00200 = O(80) TO N(81)
VIBR .0, 0.00200 = O(85) TO C(84)
VIBR .0, 0.00200 = O(90) TO C(91)
VIBR .0, 0.00200 = O(100) TO N(99)
VIBR .0, 0.00200 = O(109) TO C(2)
VIBR .0, 0.00200 = O(110) TO N(111)
VIBR .0, 0.00200 = O(115) TO C(114)
VIBR .0, 0.00200 = O(120) TO C(121)
VIBR .0, 0.00200 = O(128) TO C(129)
VIBR .0, 0.00200 = N(6) TO C(5)
VIBR .0, 0.00500 = C(5) TO O(7)
VIBR .0, 0.00200 = N(19) TO C(18)
VIBR .0, 0.00500 = C(18) TO O(20)
VIBR .0, 0.00200 = N(31) TO C(63)
VIBR .0, 0.00500 = C(63) TO O(30)
VIBR .0, 0.00200 = N(36) TO C(37)
VIBR .0, 0.00500 = C(37) TO O(35)
VIBR .0, 0.00200 = N(55) TO C(54)
VIBR .0, 0.00500 = C(54) TO O(56)
VIBR .0, 0.00200 = N(77) TO C(96)
VIBR .0, 0.00500 = C(96) TO O(76)
VIBR .0, 0.00200 = N(81) TO C(82)
VIBR .0, 0.00500 = C(82) TO O(80)
VIBR .0, 0.00200 = N(99) TO C(101)
VIBR .0, 0.00500 = C(101) TO O(100)
VIBR .0, 0.00200 = N(111) TO C(112)
VIBR .0, 0.00500 = C(112) TO O(110)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00200 = C(3) TO C(127)
VIBR .0, 0.00500 = C(4) TO O(2)
VIBR .0, 0.00500 = C(127) TO O(2)
VIBR .0, 0.00500 = C(127) TO C(4)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(124)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(5)
VIBR .0, 0.00500 = N(6) TO C(4)
VIBR .0, 0.00200 = C(12) TO C(13)
VIBR .0, 0.00200 = C(12) TO C(17)
VIBR .0, 0.00500 = C(13) TO O(11)
VIBR .0, 0.00500 = C(17) TO O(11)
VIBR .0, 0.00500 = C(17) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(14)
VIBR .0, 0.00200 = C(13) TO C(18)
VIBR .0, 0.00500 = C(14) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(15)
VIBR .0, 0.00500 = C(15) TO C(13)
VIBR .0, 0.00200 = C(15) TO C(16)
VIBR .0, 0.00500 = C(16) TO C(14)
VIBR .0, 0.00200 = C(16) TO C(17)
VIBR .0, 0.00500 = C(17) TO C(15)
VIBR .0, 0.00500 = C(16) TO C(12)
VIBR .0, 0.00500 = N(19) TO C(13)
VIBR .0, 0.00200 = C(22) TO C(24)
VIBR .0, 0.00500 = O(23) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(23)
VIBR .0, 0.00200 = C(24) TO C(25)
VIBR .0, 0.00200 = C(24) TO C(70)
VIBR .0, 0.00500 = C(25) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(25)
VIBR .0, 0.00200 = C(25) TO C(26)
VIBR .0, 0.00500 = C(26) TO C(24)
VIBR .0, 0.00200 = C(26) TO C(27)
VIBR .0, 0.00200 = C(26) TO C(68)
VIBR .0, 0.00500 = C(27) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(27)
VIBR .0, 0.00500 = O(59) TO C(26)
VIBR .0, 0.00500 = O(28) TO C(26)
VIBR .0, 0.00500 = O(28) TO O(59)
VIBR .0, 0.00200 = C(37) TO C(38)
VIBR .0, 0.00500 = C(38) TO N(36)
VIBR .0, 0.00200 = C(38) TO C(39)
VIBR .0, 0.00200 = C(38) TO C(44)
VIBR .0, 0.00500 = C(39) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(41)
VIBR .0, 0.00500 = O(40) TO C(38)
VIBR .0, 0.00500 = C(41) TO C(38)
VIBR .0, 0.00500 = C(41) TO O(40)
VIBR .0, 0.00200 = C(41) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(39)
VIBR .0, 0.00200 = C(42) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(41)
VIBR .0, 0.00200 = C(43) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(42)
VIBR .0, 0.00500 = C(43) TO C(38)
VIBR .0, 0.00200 = C(48) TO C(49)
VIBR .0, 0.00200 = C(48) TO C(53)
VIBR .0, 0.00500 = C(49) TO O(47)
VIBR .0, 0.00500 = C(53) TO O(47)
VIBR .0, 0.00500 = C(53) TO C(49)
VIBR .0, 0.00200 = C(49) TO C(50)
VIBR .0, 0.00500 = C(50) TO C(48)
VIBR .0, 0.00200 = C(50) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(49)
VIBR .0, 0.00200 = C(51) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(50)
VIBR .0, 0.00200 = C(52) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(51)
VIBR .0, 0.00200 = C(53) TO C(54)
VIBR .0, 0.00500 = C(52) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(52)
VIBR .0, 0.00500 = N(55) TO C(53)
VIBR .0, 0.00200 = C(61) TO C(62)
VIBR .0, 0.00200 = C(61) TO C(67)
VIBR .0, 0.00500 = C(62) TO O(60)
VIBR .0, 0.00500 = C(67) TO O(60)
VIBR .0, 0.00500 = C(67) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(63)
VIBR .0, 0.00200 = C(62) TO C(64)
VIBR .0, 0.00500 = C(63) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(63)
VIBR .0, 0.00500 = N(31) TO C(62)
VIBR .0, 0.00200 = C(64) TO C(65)
VIBR .0, 0.00500 = C(65) TO C(62)
VIBR .0, 0.00200 = C(65) TO C(66)
VIBR .0, 0.00500 = C(66) TO C(64)
VIBR .0, 0.00200 = C(66) TO C(67)
VIBR .0, 0.00500 = C(67) TO C(65)
VIBR .0, 0.00500 = C(66) TO C(61)
VIBR .0, 0.00200 = C(68) TO C(69)
VIBR .0, 0.00500 = C(69) TO C(26)
VIBR .0, 0.00200 = C(69) TO C(70)
VIBR .0, 0.00200 = C(69) TO C(71)
VIBR .0, 0.00500 = C(70) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(70)
VIBR .0, 0.00500 = C(24) TO C(69)
VIBR .0, 0.00500 = O(72) TO C(69)
VIBR .0, 0.00500 = O(79) TO C(69)
VIBR .0, 0.00500 = O(79) TO O(72)
VIBR .0, 0.00200 = C(82) TO C(83)
VIBR .0, 0.00500 = C(83) TO N(81)
VIBR .0, 0.00200 = C(83) TO C(84)
VIBR .0, 0.00200 = C(83) TO C(89)
VIBR .0, 0.00500 = C(84) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(86)
VIBR .0, 0.00500 = O(85) TO C(83)
VIBR .0, 0.00500 = C(86) TO C(83)
VIBR .0, 0.00500 = C(86) TO O(85)
VIBR .0, 0.00200 = C(86) TO C(87)
VIBR .0, 0.00500 = C(87) TO C(84)
VIBR .0, 0.00200 = C(87) TO C(88)
VIBR .0, 0.00500 = C(88) TO C(86)
VIBR .0, 0.00200 = C(88) TO C(89)
VIBR .0, 0.00500 = C(89) TO C(87)
VIBR .0, 0.00500 = C(88) TO C(83)
VIBR .0, 0.00200 = C(96) TO C(1)
VIBR .0, 0.00500 = C(1) TO N(77)
VIBR .0, 0.00200 = C(101) TO C(102)
VIBR .0, 0.00500 = C(102) TO N(99)
VIBR .0, 0.00200 = C(102) TO C(103)
VIBR .0, 0.00200 = C(102) TO C(108)
VIBR .0, 0.00500 = C(103) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(103)
VIBR .0, 0.00200 = C(103) TO O(104)
VIBR .0, 0.00200 = C(103) TO C(105)
VIBR .0, 0.00500 = O(104) TO C(102)
VIBR .0, 0.00500 = C(105) TO C(102)
VIBR .0, 0.00500 = C(105) TO O(104)
VIBR .0, 0.00200 = C(105) TO C(106)
VIBR .0, 0.00500 = C(106) TO C(103)
VIBR .0, 0.00200 = C(106) TO C(107)
VIBR .0, 0.00500 = C(107) TO C(105)
VIBR .0, 0.00200 = C(107) TO C(108)
VIBR .0, 0.00500 = C(108) TO C(106)
VIBR .0, 0.00500 = C(107) TO C(102)
VIBR .0, 0.00200 = C(112) TO C(113)
VIBR .0, 0.00500 = C(113) TO N(111)
VIBR .0, 0.00200 = C(113) TO C(114)
VIBR .0, 0.00200 = C(113) TO C(119)
VIBR .0, 0.00500 = C(114) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(114)
VIBR .0, 0.00200 = C(114) TO C(116)
VIBR .0, 0.00500 = O(115) TO C(113)
VIBR .0, 0.00500 = C(116) TO C(113)
VIBR .0, 0.00500 = C(116) TO O(115)
VIBR .0, 0.00200 = C(116) TO C(117)
VIBR .0, 0.00500 = C(117) TO C(114)
VIBR .0, 0.00200 = C(117) TO C(118)
VIBR .0, 0.00500 = C(118) TO C(116)
VIBR .0, 0.00200 = C(118) TO C(119)
VIBR .0, 0.00500 = C(119) TO C(117)
VIBR .0, 0.00500 = C(118) TO C(113)
VIBR .0, 0.00200 = C(124) TO C(125)
VIBR .0, 0.00500 = C(125) TO C(4)
VIBR .0, 0.00200 = C(125) TO C(126)
VIBR .0, 0.00500 = C(126) TO C(124)
VIBR .0, 0.00200 = C(126) TO C(127)
VIBR .0, 0.00500 = C(127) TO C(125)
VIBR .0, 0.00500 = C(126) TO C(3)
VIBR .0, 0.00200 = C(91) TO C(1)
VIBR .0, 0.00200 = C(91) TO C(23)
VIBR .0, 0.00500 = C(1) TO O(90)
VIBR .0, 0.00500 = C(23) TO O(90)
VIBR .0, 0.00500 = C(23) TO C(1)
VIBR .0, 0.00200 = C(1) TO C(95)
VIBR .0, 0.00500 = C(91) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(91)
VIBR .0, 0.00200 = C(95) TO C(94)
VIBR .0, 0.00500 = C(94) TO C(1)
VIBR .0, 0.00200 = C(94) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(95)
VIBR .0, 0.00200 = C(93) TO C(23)
VIBR .0, 0.00500 = C(23) TO C(94)
VIBR .0, 0.00500 = C(91) TO C(93)
VIBR .0, 0.00200 = O(3) TO C(6)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(2) TO C(3)
U(IJ) .0, 0.04000 = O(7) TO N(6)
U(IJ) .0, 0.04000 = O(11) TO C(12)
U(IJ) .0, 0.04000 = O(20) TO N(19)
U(IJ) .0, 0.04000 = O(21) TO C(22)
U(IJ) .0, 0.08000 = O(23) TO C(22)
U(IJ) .0, 0.04000 = O(28) TO C(27)
U(IJ) .0, 0.04000 = O(30) TO N(31)
U(IJ) .0, 0.04000 = O(35) TO N(36)
U(IJ) .0, 0.04000 = O(40) TO C(39)
U(IJ) .0, 0.08000 = O(45) TO C(46)
U(IJ) .0, 0.04000 = O(47) TO C(48)
U(IJ) .0, 0.04000 = O(56) TO N(55)
U(IJ) .0, 0.08000 = O(57) TO C(58)
U(IJ) .0, 0.04000 = O(59) TO C(27)
U(IJ) .0, 0.04000 = O(60) TO C(61)
U(IJ) .0, 0.04000 = O(72) TO C(71)
U(IJ) .0, 0.04000 = O(76) TO N(77)
U(IJ) .0, 0.04000 = O(79) TO C(71)
U(IJ) .0, 0.04000 = O(80) TO N(81)
U(IJ) .0, 0.04000 = O(85) TO C(84)
U(IJ) .0, 0.04000 = O(90) TO C(91)
U(IJ) .0, 0.04000 = O(100) TO N(99)
U(IJ) .0, 0.08000 = O(109) TO C(2)
U(IJ) .0, 0.04000 = O(110) TO N(111)
U(IJ) .0, 0.04000 = O(115) TO C(114)
U(IJ) .0, 0.08000 = O(120) TO C(121)
U(IJ) .0, 0.08000 = O(128) TO C(129)
U(IJ) .0, 0.04000 = N(6) TO C(5)
U(IJ) .0, 0.04000 = N(19) TO C(18)
U(IJ) .0, 0.04000 = N(31) TO C(63)
U(IJ) .0, 0.04000 = N(36) TO C(37)
U(IJ) .0, 0.04000 = N(55) TO C(54)
U(IJ) .0, 0.04000 = N(77) TO C(96)
U(IJ) .0, 0.04000 = N(81) TO C(82)
U(IJ) .0, 0.04000 = N(99) TO C(101)
U(IJ) .0, 0.04000 = N(111) TO C(112)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(3) TO C(127)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.04000 = C(4) TO C(124)
U(IJ) .0, 0.04000 = C(12) TO C(13)
U(IJ) .0, 0.04000 = C(12) TO C(17)
U(IJ) .0, 0.04000 = C(13) TO C(14)
U(IJ) .0, 0.04000 = C(13) TO C(18)
U(IJ) .0, 0.04000 = C(14) TO C(15)
U(IJ) .0, 0.04000 = C(15) TO C(16)
U(IJ) .0, 0.04000 = C(16) TO C(17)
U(IJ) .0, 0.04000 = C(22) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(25)
U(IJ) .0, 0.04000 = C(24) TO C(70)
U(IJ) .0, 0.04000 = C(25) TO C(26)
U(IJ) .0, 0.04000 = C(26) TO C(27)
U(IJ) .0, 0.04000 = C(26) TO C(68)
U(IJ) .0, 0.04000 = C(37) TO C(38)
U(IJ) .0, 0.04000 = C(38) TO C(39)
U(IJ) .0, 0.04000 = C(38) TO C(44)
U(IJ) .0, 0.04000 = C(39) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(44)
U(IJ) .0, 0.04000 = C(48) TO C(49)
U(IJ) .0, 0.04000 = C(48) TO C(53)
U(IJ) .0, 0.04000 = C(49) TO C(50)
U(IJ) .0, 0.04000 = C(50) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(54)
U(IJ) .0, 0.04000 = C(61) TO C(62)
U(IJ) .0, 0.04000 = C(61) TO C(67)
U(IJ) .0, 0.04000 = C(62) TO C(63)
U(IJ) .0, 0.04000 = C(62) TO C(64)
U(IJ) .0, 0.04000 = C(64) TO C(65)
U(IJ) .0, 0.04000 = C(65) TO C(66)
U(IJ) .0, 0.04000 = C(66) TO C(67)
U(IJ) .0, 0.04000 = C(68) TO C(69)
U(IJ) .0, 0.04000 = C(69) TO C(70)
U(IJ) .0, 0.04000 = C(69) TO C(71)
U(IJ) .0, 0.04000 = C(82) TO C(83)
U(IJ) .0, 0.04000 = C(83) TO C(84)
U(IJ) .0, 0.04000 = C(83) TO C(89)
U(IJ) .0, 0.04000 = C(84) TO C(86)
U(IJ) .0, 0.04000 = C(86) TO C(87)
U(IJ) .0, 0.04000 = C(87) TO C(88)
U(IJ) .0, 0.04000 = C(88) TO C(89)
U(IJ) .0, 0.04000 = C(96) TO C(1)
U(IJ) .0, 0.04000 = C(101) TO C(102)
U(IJ) .0, 0.04000 = C(102) TO C(103)
U(IJ) .0, 0.04000 = C(102) TO C(108)
U(IJ) .0, 0.04000 = C(103) TO O(104)
U(IJ) .0, 0.04000 = C(103) TO C(105)
U(IJ) .0, 0.04000 = C(105) TO C(106)
U(IJ) .0, 0.04000 = C(106) TO C(107)
U(IJ) .0, 0.04000 = C(107) TO C(108)
U(IJ) .0, 0.04000 = C(112) TO C(113)
U(IJ) .0, 0.04000 = C(113) TO C(114)
U(IJ) .0, 0.04000 = C(113) TO C(119)
U(IJ) .0, 0.04000 = C(114) TO C(116)
U(IJ) .0, 0.04000 = C(116) TO C(117)
U(IJ) .0, 0.04000 = C(117) TO C(118)
U(IJ) .0, 0.04000 = C(118) TO C(119)
U(IJ) .0, 0.04000 = C(124) TO C(125)
U(IJ) .0, 0.04000 = C(125) TO C(126)
U(IJ) .0, 0.04000 = C(126) TO C(127)
U(IJ) .0, 0.04000 = C(91) TO C(1)
U(IJ) .0, 0.04000 = C(91) TO C(23)
U(IJ) .0, 0.04000 = C(1) TO C(95)
U(IJ) .0, 0.04000 = C(95) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(93)
U(IJ) .0, 0.04000 = C(93) TO C(23)
U(IJ) .0, 0.08000 = O(3) TO C(6)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DISTANCE 1.470000 , 0.050000 = O(6) TO C(10)
DISTANCE 1.470000 , 0.050000 = O(1) TO C(7)
DISTANCE 1.470000 , 0.050000 = O(3) TO C(6)
END
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 1 x .