#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1504399
loop_
_publ_author_name
'Moro, F.'
'Corradini, V.'
'Evangelisti, M.'
'De Renzi, V.'
'Biagi, R.'
'del Pennino, U.'
'Milios, C. J.'
'Jones, L. F.'
'Brechin, E. K.'
_publ_section_title
;
 Grafting derivatives of Mn6 single-molecule magnets with high anisotropy
 energy barrier on Au111 surface.
;
_journal_issue                   32
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9729
_journal_page_last               9735
_journal_paper_doi               10.1021/jp802195x
_journal_volume                  112
_journal_year                    2008
_chemical_compound_source        'C.Milios, CM3227'
_chemical_formula_moiety         '[Mn6O2(EtSaO)6(EtOH)6(ThiopheneCOO)2].EtSaOH'
_chemical_formula_sum            'C85 H109 Mn6 N7 O26 S2'
_chemical_formula_weight         2038.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-07-05
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                92.116(2)
_cell_angle_beta                 101.617(2)
_cell_angle_gamma                114.076(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8647(5)
_cell_length_b                   13.1373(5)
_cell_length_c                   16.1689(6)
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     2422.07(17)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29271
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_min         1.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_recrystallization_method
; 
Slow evaporation of a EtOH/DCM solution 
;
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000168
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.86 -1.08 2.00 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0785
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6357
_reflns_number_total             11566
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.5098(11)
_oxford_structure_analysis_title 'eb7051 in P-1'
_cod_data_source_file            jp802195x-file004.cif
_cod_data_source_block           eb7051
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1504399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Mn1 Mn -0.13399(8) 0.39723(8) 0.19315(7) 0.0191 1.0000 Uani . . .
Mn2 Mn 0.07171(8) 0.35743(8) 0.13063(6) 0.0170 1.0000 Uani . . .
Mn3 Mn 0.02608(8) 0.57973(7) 0.08777(6) 0.0156 1.0000 Uani . . .
S1 S 0.4302(7) 1.0446(6) 0.2891(4) 0.0616(17) 0.4500 Uiso . . 5
S2 S 0.4682(5) 1.0330(4) 0.2860(3) 0.0532(12) 0.5500 Uiso . . 6
N71 N -0.0932(4) 0.2696(4) 0.2281(3) 0.0185 1.0000 Uani . . .
N72 N 0.1799(4) 0.4790(4) 0.0783(3) 0.0178 1.0000 Uani . . .
N73 N -0.1005(4) 0.6009(4) 0.1301(3) 0.0175 1.0000 Uani . . .
N106 N 0.9147(16) 0.9543(15) 0.4938(11) 0.061(4) 0.5000 Uiso . . .
O11 O -0.2569(4) 0.3436(4) 0.2471(3) 0.0252 1.0000 Uani . . .
O12 O 0.1578(4) 0.2753(4) 0.1190(3) 0.0227 1.0000 Uani . . .
O13 O 0.0351(4) 0.6968(3) 0.0180(3) 0.0186 1.0000 Uani . . .
O14 O 0.2182(5) 0.6445(4) 0.3079(3) 0.0427 1.0000 Uani . . .
O15 O -0.2427(4) 0.2652(4) 0.0701(3) 0.0257 1.0000 Uani . . .
O16 O -0.0118(4) 0.5135(4) 0.3086(3) 0.0358 1.0000 Uani . . .
O17 O 0.1850(4) 0.4330(4) 0.2598(3) 0.0308 1.0000 Uani . . .
O24 O 0.1632(4) 0.6980(4) 0.1840(3) 0.0323 1.0000 Uani . . .
O71 O -0.0382(4) 0.2373(4) 0.1751(3) 0.0210 1.0000 Uani . . .
O72 O 0.1295(3) 0.5412(3) 0.0323(3) 0.0168 1.0000 Uani . . .
O73 O -0.1848(4) 0.5078(3) 0.1499(3) 0.0221 1.0000 Uani . . .
O105 O 0.8676(15) 0.8113(14) 0.3863(12) 0.099(6) 0.5000 Uiso D . .
O106 O 1.0043(17) 1.0621(16) 0.5414(12) 0.091(5) 0.5000 Uiso . . .
O123 O -0.0093(4) 0.4468(3) 0.1387(3) 0.0195 1.0000 Uani . . .
C1 C -0.0248(12) 0.5632(12) 0.3856(10) 0.037(3) 0.6000 Uiso . . 2
C2 C -0.063(2) 0.650(2) 0.3679(15) 0.081(6) 0.6000 Uiso . . 2
C3 C -0.051(2) 0.590(2) 0.3486(16) 0.047(5) 0.4000 Uiso . . 1
C4 C -0.041(2) 0.583(2) 0.4354(18) 0.060(6) 0.4000 Uiso . . 1
C11 C -0.2513(6) 0.3016(5) 0.3203(4) 0.0222 1.0000 Uani . . .
C12 C 0.2751(5) 0.3229(5) 0.1378(4) 0.0209 1.0000 Uani . . .
C13 C 0.0398(5) 0.7942(5) 0.0542(4) 0.0180 1.0000 Uani . U .
C14 C 0.2292(6) 0.7144(6) 0.2558(4) 0.0277 1.0000 Uani . . .
C15 C -0.3172(7) 0.1474(6) 0.0621(6) 0.0403 1.0000 Uani . . .
C17 C 0.2141(8) 0.3746(7) 0.3273(6) 0.0459 1.0000 Uani . . .
C21 C -0.3122(6) 0.3226(6) 0.3764(5) 0.0296 1.0000 Uani . . .
C22 C 0.3324(6) 0.2596(5) 0.1741(5) 0.0261 1.0000 Uani . . .
C23 C 0.1086(6) 0.8953(5) 0.0279(4) 0.0239 1.0000 Uani . U .
C24 C 0.3249(6) 0.8264(5) 0.2850(4) 0.0294 1.0000 Uani D . .
C25 C -0.4233(8) 0.1324(8) 0.0940(7) 0.0583 1.0000 Uani . . .
C27 C 0.1813(10) 0.3972(10) 0.4052(7) 0.0629 1.0000 Uani . . .
C31 C -0.3102(7) 0.2828(7) 0.4546(5) 0.0349 1.0000 Uani . . .
C32 C 0.4539(6) 0.3013(6) 0.1912(5) 0.0298 1.0000 Uani . . .
C33 C 0.1176(6) 0.9965(5) 0.0619(4) 0.0256 1.0000 Uani . . .
C34 C 0.3361(9) 0.9207(6) 0.2354(6) 0.0559 1.0000 Uani D . .
C41 C -0.2485(7) 0.2205(7) 0.4779(5) 0.0352 1.0000 Uani . . .
C42 C 0.5191(6) 0.4067(6) 0.1739(6) 0.0358 1.0000 Uani . . .
C43 C 0.0566(7) 0.9997(6) 0.1222(5) 0.0357 1.0000 Uani . . .
C51 C -0.1895(6) 0.1954(6) 0.4227(5) 0.0309 1.0000 Uani . . .
C52 C 0.4652(5) 0.4711(6) 0.1390(5) 0.0292 1.0000 Uani . . .
C53 C -0.0140(6) 0.9024(5) 0.1464(5) 0.0269 1.0000 Uani . . .
C54 C 0.4937(9) 0.9758(8) 0.3709(6) 0.0611 1.0000 Uani . . .
C61 C -0.1883(6) 0.2361(5) 0.3437(4) 0.0225 1.0000 Uani . . .
C62 C 0.3417(5) 0.4322(5) 0.1198(4) 0.0218 1.0000 Uani . . .
C63 C -0.0272(5) 0.7963(5) 0.1116(4) 0.0213 1.0000 Uani . U .
C64 C 0.4149(7) 0.8630(8) 0.3591(5) 0.0438 1.0000 Uani . . .
C71 C -0.1243(6) 0.2078(5) 0.2870(4) 0.0228 1.0000 Uani . . .
C72 C 0.2889(5) 0.5031(5) 0.0796(4) 0.0185 1.0000 Uani . . .
C73 C -0.1127(5) 0.6939(5) 0.1354(4) 0.0200 1.0000 Uani . . .
C81 C -0.1002(7) 0.1057(6) 0.2967(5) 0.0360 1.0000 Uani . . .
C82 C 0.3605(5) 0.6036(5) 0.0418(4) 0.0227 1.0000 Uani . . .
C83 C -0.2175(6) 0.6989(5) 0.1618(5) 0.0270 1.0000 Uani . . .
C91 C -0.2096(10) -0.0018(8) 0.2674(8) 0.0620 1.0000 Uani . . .
C92 C 0.4075(6) 0.7102(6) 0.1056(6) 0.0359 1.0000 Uani . . .
C93 C -0.2912(6) 0.7327(7) 0.0928(6) 0.0368 1.0000 Uani . . .
C100 C 0.7287(14) 0.8112(11) 0.4684(10) 0.065(6) 0.5000 Uiso G . .
C101 C 0.6242(16) 0.7558(16) 0.4932(11) 0.101(9) 0.5000 Uiso G . .
C102 C 0.5445(13) 0.6494(16) 0.4519(13) 0.112(10) 0.5000 Uiso G . .
C103 C 0.5693(14) 0.5984(12) 0.3858(12) 0.077(7) 0.5000 Uiso G . .
C104 C 0.6738(16) 0.6539(14) 0.3610(10) 0.092(8) 0.5000 Uiso G . .
C105 C 0.7535(12) 0.7603(14) 0.4023(11) 0.082(7) 0.5000 Uiso G . .
C106 C 0.8053(17) 0.9078(17) 0.5039(13) 0.054(5) 0.5000 Uiso . . .
C107 C 0.791(2) 0.985(2) 0.5797(16) 0.068(6) 0.5000 Uiso . . .
C108 C 0.824(3) 0.967(3) 0.652(2) 0.112(10) 0.5000 Uiso . . .
H5 H -0.1868 0.2753 0.0466 0.0301 1.0000 Uiso . . .
H6 H 0.0587 0.5538 0.3083 0.0404 1.0000 Uiso . . .
H7 H 0.1955 0.4999 0.2750 0.0381 1.0000 Uiso . . .
H8 H 0.9355 0.8800 0.4261 0.1050 0.5000 Uiso D . .
H101 H 0.0505 0.5923 0.4291 0.0428 0.6000 Uiso . . 2
H102 H -0.0878 0.5041 0.4070 0.0428 0.6000 Uiso . . 2
H151 H -0.3411 0.1123 0.0017 0.0513 1.0000 Uiso . . .
H152 H -0.2744 0.1084 0.0980 0.0513 1.0000 Uiso . . .
H171 H 0.3009 0.3961 0.3401 0.0550 1.0000 Uiso . . .
H172 H 0.1723 0.2907 0.3058 0.0550 1.0000 Uiso . . .
H201 H -0.0682 0.6904 0.4167 0.0940 0.6000 Uiso . . 2
H202 H 0.0042 0.7145 0.3420 0.0940 0.6000 Uiso . . 2
H203 H -0.1341 0.6263 0.3198 0.0940 0.6000 Uiso . . 2
H211 H -0.3574 0.3683 0.3600 0.0361 1.0000 Uiso . . .
H221 H 0.2861 0.1833 0.1886 0.0350 1.0000 Uiso . . .
H231 H 0.1511 0.8925 -0.0180 0.0263 1.0000 Uiso . . .
H251 H -0.4776 0.0510 0.0890 0.0721 1.0000 Uiso . . .
H252 H -0.4673 0.1712 0.0585 0.0721 1.0000 Uiso . . .
H253 H -0.4006 0.1673 0.1548 0.0721 1.0000 Uiso . . .
H271 H 0.2008 0.3542 0.4508 0.0799 1.0000 Uiso . . .
H272 H 0.2216 0.4797 0.4270 0.0799 1.0000 Uiso . . .
H273 H 0.0930 0.3742 0.3927 0.0799 1.0000 Uiso . . .
H301 H -0.0066 0.6694 0.3390 0.0531 0.4000 Uiso . . 1
H302 H -0.1382 0.5674 0.3198 0.0531 0.4000 Uiso . . 1
H311 H -0.3530 0.3006 0.4945 0.0403 1.0000 Uiso . . .
H321 H 0.4931 0.2533 0.2164 0.0376 1.0000 Uiso . . .
H331 H 0.1685 1.0679 0.0424 0.0322 1.0000 Uiso . . .
H341 H 0.2678 0.9362 0.2371 0.0608 0.5500 Uiso . . 6
H342 H 0.3359 0.8947 0.1780 0.0608 0.5500 Uiso . . 6
H345 H 0.2561 0.9164 0.2203 0.0608 0.4500 Uiso . . 5
H346 H 0.3614 0.9030 0.1858 0.0608 0.4500 Uiso . . 5
H401 H -0.0683 0.6327 0.4644 0.0808 0.4000 Uiso . . 1
H402 H 0.0444 0.6045 0.4654 0.0808 0.4000 Uiso . . 1
H403 H -0.0873 0.5025 0.4463 0.0808 0.4000 Uiso . . 1
H411 H -0.2465 0.1912 0.5342 0.0438 1.0000 Uiso . . .
H421 H 0.6067 0.4369 0.1858 0.0412 1.0000 Uiso . . .
H431 H 0.0673 1.0753 0.1493 0.0394 1.0000 Uiso . . .
H511 H -0.1473 0.1471 0.4397 0.0361 1.0000 Uiso . . .
H521 H 0.5137 0.5481 0.1266 0.0352 1.0000 Uiso . . .
H531 H -0.0594 0.9056 0.1893 0.0268 1.0000 Uiso . . .
H541 H 0.5569 1.0161 0.4251 0.0595 1.0000 Uiso . . .
H641 H 0.4223 0.8085 0.4001 0.0461 1.0000 Uiso . . .
H811 H -0.0634 0.1080 0.3584 0.0512 1.0000 Uiso . . .
H812 H -0.0423 0.1080 0.2621 0.0512 1.0000 Uiso . . .
H821 H 0.4278 0.5928 0.0264 0.0297 1.0000 Uiso . . .
H822 H 0.3104 0.6118 -0.0116 0.0297 1.0000 Uiso . . .
H831 H -0.1896 0.7547 0.2141 0.0370 1.0000 Uiso . . .
H832 H -0.2683 0.6227 0.1748 0.0370 1.0000 Uiso . . .
H911 H -0.1925 -0.0690 0.2747 0.0787 1.0000 Uiso . . .
H912 H -0.2683 -0.0052 0.3023 0.0787 1.0000 Uiso . . .
H913 H -0.2472 -0.0052 0.2060 0.0787 1.0000 Uiso . . .
H921 H 0.4562 0.7781 0.0815 0.0438 1.0000 Uiso . . .
H922 H 0.4591 0.7030 0.1595 0.0438 1.0000 Uiso . . .
H923 H 0.3416 0.7220 0.1215 0.0438 1.0000 Uiso . . .
H931 H -0.3600 0.7346 0.1129 0.0497 1.0000 Uiso . . .
H932 H -0.2432 0.8089 0.0795 0.0497 1.0000 Uiso . . .
H933 H -0.3220 0.6768 0.0402 0.0497 1.0000 Uiso . . .
H1011 H 0.5950 0.7896 0.5341 0.0950 0.5000 Uiso . . .
H1021 H 0.4752 0.5969 0.4740 0.1050 0.5000 Uiso . . .
H1031 H 0.5054 0.5229 0.3466 0.0950 0.5000 Uiso . . .
H1041 H 0.6869 0.6147 0.3180 0.0950 0.5000 Uiso . . .
H1061 H 1.0719 1.0784 0.5287 0.1050 0.5000 Uiso . . .
H1071 H 0.8476 1.0685 0.5802 0.0950 0.5000 Uiso . . .
H1072 H 0.7110 0.9791 0.5684 0.0950 0.5000 Uiso . . .
H1081 H 0.8093 1.0124 0.6977 0.1050 0.5000 Uiso . . .
H1082 H 0.9021 0.9714 0.6687 0.1050 0.5000 Uiso . . .
H1083 H 0.7655 0.8820 0.6569 0.1050 0.5000 Uiso . . .
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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 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 0.0106 0.0060 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N71 . Mn1 O11 . 88.9(2) yes
N71 . Mn1 O15 . 80.95(19) yes
O11 . Mn1 O15 . 92.71(19) yes
N71 . Mn1 O16 . 92.9(2) yes
O11 . Mn1 O16 . 92.5(2) yes
O15 . Mn1 O16 . 171.88(19) yes
N71 . Mn1 O73 . 174.0(2) yes
O11 . Mn1 O73 . 90.42(19) yes
O15 . Mn1 O73 . 93.09(18) yes
O16 . Mn1 O73 . 93.1(2) yes
N71 . Mn1 O123 . 89.21(19) yes
O11 . Mn1 O123 . 178.0(2) yes
O15 . Mn1 O123 . 86.49(18) yes
O16 . Mn1 O123 . 88.13(19) yes
O73 . Mn1 O123 . 91.40(18) yes
O13 2_565 Mn2 N72 . 79.99(18) yes
O13 2_565 Mn2 O12 . 92.52(18) yes
N72 . Mn2 O12 . 88.65(19) yes
O13 2_565 Mn2 O17 . 170.90(16) yes
N72 . Mn2 O17 . 91.2(2) yes
O12 . Mn2 O17 . 89.7(2) yes
O13 2_565 Mn2 O71 . 96.92(17) yes
N72 . Mn2 O71 . 176.9(2) yes
O12 . Mn2 O71 . 91.66(19) yes
O17 . Mn2 O71 . 91.84(19) yes
O13 2_565 Mn2 O123 . 86.54(17) yes
N72 . Mn2 O123 . 87.83(19) yes
O12 . Mn2 O123 . 176.46(19) yes
O17 . Mn2 O123 . 90.75(19) yes
O71 . Mn2 O123 . 91.84(17) yes
O72 2_565 Mn3 N73 . 85.74(18) yes
O72 2_565 Mn3 O13 . 84.10(16) yes
N73 . Mn3 O13 . 89.04(19) yes
O72 2_565 Mn3 O24 . 174.09(18) yes
N73 . Mn3 O24 . 94.5(2) yes
O13 . Mn3 O24 . 90.00(19) yes
O72 2_565 Mn3 O72 . 85.18(16) yes
N73 . Mn3 O72 . 170.9(2) yes
O13 . Mn3 O72 . 91.11(17) yes
O24 . Mn3 O72 . 94.61(19) yes
O72 2_565 Mn3 O123 . 84.46(17) yes
N73 . Mn3 O123 . 88.80(19) yes
O13 . Mn3 O123 . 168.48(19) yes
O24 . Mn3 O123 . 101.4(2) yes
O72 . Mn3 O123 . 89.24(17) yes
C34 . S1 C54 . 91.0(5) yes
C34 . S2 C54 . 96.4(4) yes
Mn1 . N71 O71 . 114.3(4) yes
Mn1 . N71 C71 . 128.0(4) yes
O71 . N71 C71 . 117.1(5) yes
Mn2 . N72 O72 . 114.8(3) yes
Mn2 . N72 C72 . 127.8(4) yes
O72 . N72 C72 . 117.3(5) yes
Mn3 . N73 O73 . 117.0(3) yes
Mn3 . N73 C73 . 125.4(4) yes
O73 . N73 C73 . 117.5(5) yes
O106 2_776 N106 H1061 2_776 30.9 no
O106 2_776 N106 O106 . 91.0(16) yes
H1061 2_776 N106 O106 . 121.5 no
O106 2_776 N106 C106 . 145.3(20) yes
H1061 2_776 N106 C106 . 114.5 no
O106 . N106 C106 . 123.2(19) yes
Mn1 . O11 C11 . 124.3(4) yes
Mn2 . O12 C12 . 122.1(4) yes
Mn2 2_565 O13 Mn3 . 118.12(19) yes
Mn2 2_565 O13 C13 . 114.0(3) yes
Mn3 . O13 C13 . 118.3(4) yes
Mn1 . O15 C15 . 130.1(5) yes
Mn1 . O15 H5 . 97.7 no
C15 . O15 H5 . 110.1 no
Mn1 . O16 C3 . 117.4(10) yes
Mn1 . O16 H6 . 120.2 no
C3 . O16 H6 . 104.9 no
Mn2 . O17 C17 . 127.0(5) yes
Mn2 . O17 H7 . 115.1 no
C17 . O17 H7 . 115.4 no
Mn3 . O24 C14 . 146.7(5) yes
N71 . O71 Mn2 . 115.3(3) yes
N72 . O72 Mn3 2_565 110.0(3) yes
N72 . O72 Mn3 . 113.7(3) yes
Mn3 2_565 O72 Mn3 . 94.82(16) yes
N73 . O73 Mn1 . 115.6(3) yes
C105 . O105 H8 . 122.2 no
N106 . O106 N106 2_776 89.0(16) yes
N106 . O106 H8 2_776 170.1 no
N106 2_776 O106 H8 2_776 85.8 no
N106 . O106 H1061 . 111.0 no
N106 2_776 O106 H1061 . 22.3 no
H8 2_776 O106 H1061 . 64.5 no
Mn3 . O123 Mn1 . 119.7(2) yes
Mn3 . O123 Mn2 . 121.3(2) yes
Mn1 . O123 Mn2 . 118.9(2) yes
O16 . C1 C2 . 111.1(15) yes
O16 . C1 H101 . 109.4 no
C2 . C1 H101 . 111.4 no
O16 . C1 H102 . 108.6 no
C2 . C1 H102 . 106.1 no
H101 . C1 H102 . 110.2 no
C1 . C2 H201 . 115.5 no
C1 . C2 H202 . 106.6 no
H201 . C2 H202 . 104.4 no
C1 . C2 H203 . 113.7 no
H201 . C2 H203 . 113.2 no
H202 . C2 H203 . 101.8 no
O16 . C3 C4 . 112(2) yes
O16 . C3 H301 . 111.4 no
C4 . C3 H301 . 110.6 no
O16 . C3 H302 . 108.6 no
C4 . C3 H302 . 107.7 no
H301 . C3 H302 . 106.4 no
C3 . C4 H401 . 114.0 no
C3 . C4 H402 . 109.4 no
H401 . C4 H402 . 107.6 no
C3 . C4 H403 . 111.6 no
H401 . C4 H403 . 108.1 no
H402 . C4 H403 . 105.8 no
O11 . C11 C21 . 117.7(6) yes
O11 . C11 C61 . 123.4(6) yes
C21 . C11 C61 . 118.9(6) yes
O12 . C12 C22 . 117.7(5) yes
O12 . C12 C62 . 122.8(5) yes
C22 . C12 C62 . 119.5(6) yes
O13 . C13 C23 . 118.3(6) yes
O13 . C13 C63 . 122.6(5) yes
C23 . C13 C63 . 118.9(6) yes
O14 . C14 O24 . 125.7(6) yes
O14 . C14 C24 . 116.1(6) yes
O24 . C14 C24 . 118.1(6) yes
O15 . C15 C25 . 109.0(7) yes
O15 . C15 H151 . 110.8 no
C25 . C15 H151 . 110.0 no
O15 . C15 H152 . 109.9 no
C25 . C15 H152 . 108.3 no
H151 . C15 H152 . 108.8 no
O17 . C17 C27 . 113.4(7) yes
O17 . C17 H171 . 108.8 no
C27 . C17 H171 . 109.6 no
O17 . C17 H172 . 107.7 no
C27 . C17 H172 . 109.7 no
H171 . C17 H172 . 107.5 no
C11 . C21 C31 . 121.5(7) yes
C11 . C21 H211 . 119.3 no
C31 . C21 H211 . 119.2 no
C12 . C22 C32 . 120.9(6) yes
C12 . C22 H221 . 120.0 no
C32 . C22 H221 . 119.1 no
C13 . C23 C33 . 121.4(6) yes
C13 . C23 H231 . 118.7 no
C33 . C23 H231 . 119.9 no
C14 . C24 C34 . 121.3(6) yes
C14 . C24 C64 . 128.9(6) yes
C34 . C24 C64 . 109.8(7) yes
C15 . C25 H251 . 111.3 no
C15 . C25 H252 . 109.2 no
H251 . C25 H252 . 108.1 no
C15 . C25 H253 . 111.0 no
H251 . C25 H253 . 109.3 no
H252 . C25 H253 . 107.9 no
C17 . C27 H271 . 111.8 no
C17 . C27 H272 . 110.6 no
H271 . C27 H272 . 109.2 no
C17 . C27 H273 . 109.9 no
H271 . C27 H273 . 107.8 no
H272 . C27 H273 . 107.5 no
C21 . C31 C41 . 119.8(7) yes
C21 . C31 H311 . 120.2 no
C41 . C31 H311 . 120.1 no
C22 . C32 C42 . 120.1(6) yes
C22 . C32 H321 . 119.4 no
C42 . C32 H321 . 120.5 no
C23 . C33 C43 . 119.9(6) yes
C23 . C33 H331 . 119.6 no
C43 . C33 H331 . 120.5 no
C24 . C34 S1 . 113.4(7) yes
C24 . C34 H345 . 104.0 no
S1 . C34 H345 . 111.0 no
C24 . C34 H346 . 104.3 no
S1 . C34 H346 . 111.3 no
H345 . C34 H346 . 112.5 no
C31 . C41 C51 . 120.2(7) yes
C31 . C41 H411 . 120.5 no
C51 . C41 H411 . 119.2 no
C32 . C42 C52 . 120.2(6) yes
C32 . C42 H421 . 120.3 no
C52 . C42 H421 . 119.4 no
C33 . C43 C53 . 119.8(6) yes
C33 . C43 H431 . 119.3 no
C53 . C43 H431 . 120.8 no
C41 . C51 C61 . 121.3(7) yes
C41 . C51 H511 . 119.3 no
C61 . C51 H511 . 119.4 no
C42 . C52 C62 . 121.9(6) yes
C42 . C52 H521 . 119.6 no
C62 . C52 H521 . 118.5 no
C43 . C53 C63 . 121.9(7) yes
C43 . C53 H531 . 119.2 no
C63 . C53 H531 . 118.9 no
S1 . C54 C64 . 106.7(7) yes
S1 . C54 H541 . 125.7 no
C64 . C54 H541 . 124.5 no
C11 . C61 C51 . 118.2(6) yes
C11 . C61 C71 . 122.2(6) yes
C51 . C61 C71 . 119.6(6) yes
C52 . C62 C12 . 117.3(6) yes
C52 . C62 C72 . 119.4(5) yes
C12 . C62 C72 . 123.2(6) yes
C53 . C63 C13 . 117.9(6) yes
C53 . C63 C73 . 118.9(6) yes
C13 . C63 C73 . 123.2(6) yes
C24 . C64 C54 . 116.2(8) yes
C24 . C64 H641 . 120.6 no
C54 . C64 H641 . 123.1 no
C61 . C71 N71 . 119.3(6) yes
C61 . C71 C81 . 119.6(6) yes
N71 . C71 C81 . 121.0(6) yes
C62 . C72 N72 . 119.0(5) yes
C62 . C72 C82 . 120.3(5) yes
N72 . C72 C82 . 120.7(5) yes
C63 . C73 N73 . 120.2(5) yes
C63 . C73 C83 . 118.5(5) yes
N73 . C73 C83 . 121.2(5) yes
C71 . C81 C91 . 112.2(7) yes
C71 . C81 H811 . 108.9 no
C91 . C81 H811 . 109.6 no
C71 . C81 H812 . 108.9 no
C91 . C81 H812 . 109.1 no
H811 . C81 H812 . 108.1 no
C72 . C82 C92 . 110.0(6) yes
C72 . C82 H821 . 109.7 no
C92 . C82 H821 . 109.8 no
C72 . C82 H822 . 109.6 no
C92 . C82 H822 . 109.3 no
H821 . C82 H822 . 108.3 no
C73 . C83 C93 . 112.3(6) yes
C73 . C83 H831 . 109.4 no
C93 . C83 H831 . 108.6 no
C73 . C83 H832 . 109.1 no
C93 . C83 H832 . 108.4 no
H831 . C83 H832 . 109.1 no
C81 . C91 H911 . 111.3 no
C81 . C91 H912 . 109.7 no
H911 . C91 H912 . 108.2 no
C81 . C91 H913 . 110.5 no
H911 . C91 H913 . 109.2 no
H912 . C91 H913 . 107.8 no
C82 . C92 H921 . 111.0 no
C82 . C92 H922 . 109.7 no
H921 . C92 H922 . 107.9 no
C82 . C92 H923 . 110.6 no
H921 . C92 H923 . 109.2 no
H922 . C92 H923 . 108.3 no
C83 . C93 H931 . 109.7 no
C83 . C93 H932 . 110.0 no
H931 . C93 H932 . 108.8 no
C83 . C93 H933 . 110.0 no
H931 . C93 H933 . 108.5 no
H932 . C93 H933 . 109.7 no
C101 . C100 C105 . 120.121 yes
C101 . C100 C106 . 122.8(16) yes
C105 . C100 C106 . 117.0(16) yes
C100 . C101 C102 . 119.779 yes
C100 . C101 H1011 . 125.2 no
C102 . C101 H1011 . 114.5 no
C101 . C102 C103 . 120.100 yes
C101 . C102 H1021 . 124.1 no
C103 . C102 H1021 . 114.5 no
C102 . C103 C104 . 120.121(3) yes
C102 . C103 H1031 . 122.1 no
C104 . C103 H1031 . 117.1 no
C103 . C104 C105 . 119.779 yes
C103 . C104 H1041 . 116.4 no
C105 . C104 H1041 . 123.8 no
O105 . C105 C100 . 118.9(13) yes
O105 . C105 C104 . 120.4(13) yes
C100 . C105 C104 . 120.100(3) yes
N106 . C106 C100 . 124.5(20) yes
N106 . C106 C107 . 109.8(17) yes
C100 . C106 C107 . 125.1(18) yes
C106 . C107 C108 . 114(3) yes
C106 . C107 H1071 . 108.7 no
C108 . C107 H1071 . 102.8 no
C106 . C107 H1072 . 110.2 no
C108 . C107 H1072 . 112.4 no
H1071 . C107 H1072 . 108.3 no
C107 . C108 H1081 . 112.7 no
C107 . C108 H1082 . 118.6 no
H1081 . C108 H1082 . 109.9 no
C107 . C108 H1083 . 106.9 no
H1081 . C108 H1083 . 101.0 no
H1082 . C108 H1083 . 105.8 no
O105 . H8 O106 2_776 177.1 no
O106 . H1061 N106 2_776 126.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N71 . 2.019(5) yes
Mn1 O11 . 1.857(4) yes
Mn1 O15 . 2.360(5) yes
Mn1 O16 . 2.222(5) yes
Mn1 O73 . 1.922(4) yes
Mn1 O123 . 1.879(4) yes
Mn2 O13 2_565 2.433(4) yes
Mn2 N72 . 1.991(5) yes
Mn2 O12 . 1.863(4) yes
Mn2 O17 . 2.216(5) yes
Mn2 O71 . 1.917(4) yes
Mn2 O123 . 1.878(4) yes
Mn3 O72 2_565 2.432(4) yes
Mn3 N73 . 2.001(5) yes
Mn3 O13 . 1.920(4) yes
Mn3 O24 . 2.104(5) yes
Mn3 O72 . 1.956(4) yes
Mn3 O123 . 1.882(4) yes
S1 C34 . 1.653(11) yes
S1 C54 . 1.868(14) yes
S2 C34 . 1.743(11) yes
S2 C54 . 1.628(12) yes
N71 O71 . 1.370(6) yes
N71 C71 . 1.294(8) yes
N72 O72 . 1.387(6) yes
N72 C72 . 1.301(7) yes
N73 O73 . 1.364(6) yes
N73 C73 . 1.295(7) yes
N106 O106 2_776 1.37(2) yes
N106 H1061 2_776 0.649 no
N106 O106 . 1.47(2) yes
N106 C106 . 1.33(3) yes
O11 C11 . 1.325(8) yes
O12 C12 . 1.339(7) yes
O13 C13 . 1.359(7) yes
O14 C14 . 1.254(8) yes
O15 C15 . 1.433(8) yes
O15 H5 . 0.845 no
O16 C3 . 1.47(3) yes
O16 H6 . 0.845 no
O17 C17 . 1.433(9) yes
O17 H7 . 0.852 no
O24 C14 . 1.245(9) yes
O105 C105 . 1.43(2) yes
O105 H8 . 1.039 no
O106 H8 2_776 0.883 no
O106 H1061 . 0.877 no
C1 C2 . 1.44(3) yes
C1 H101 . 0.991 no
C1 H102 . 0.999 no
C2 H201 . 0.959 no
C2 H202 . 1.105 no
C2 H203 . 0.997 no
C3 C4 . 1.39(4) yes
C3 H301 . 0.998 no
C3 H302 . 1.040 no
C4 H401 . 0.997 no
C4 H402 . 1.027 no
C4 H403 . 1.021 no
C11 C21 . 1.398(9) yes
C11 C61 . 1.419(9) yes
C12 C22 . 1.393(8) yes
C12 C62 . 1.417(8) yes
C13 C23 . 1.400(8) yes
C13 C63 . 1.395(9) yes
C14 C24 . 1.462(9) yes
C15 C25 . 1.496(12) yes
C15 H151 . 0.995 no
C15 H152 . 1.013 no
C17 C27 . 1.463(14) yes
C17 H171 . 1.007 no
C17 H172 . 1.019 no
C21 C31 . 1.386(11) yes
C21 H211 . 1.001 no
C22 C32 . 1.391(9) yes
C22 H221 . 1.001 no
C23 C33 . 1.370(9) yes
C23 H231 . 1.015 no
C24 C34 . 1.474(5) yes
C24 C64 . 1.398(10) yes
C25 H251 . 1.000 no
C25 H252 . 1.018 no
C25 H253 . 1.002 no
C27 H271 . 0.999 no
C27 H272 . 1.004 no
C27 H273 . 1.022 no
C31 C41 . 1.370(11) yes
C31 H311 . 1.006 no
C32 C42 . 1.370(10) yes
C32 H321 . 1.007 no
C33 C43 . 1.378(11) yes
C33 H331 . 1.007 no
C34 H345 . 0.985 no
C34 H346 . 0.979 no
C41 C51 . 1.391(10) yes
C41 H411 . 1.002 no
C42 C52 . 1.368(9) yes
C42 H421 . 1.003 no
C43 C53 . 1.359(10) yes
C43 H431 . 1.014 no
C51 C61 . 1.402(10) yes
C51 H511 . 1.004 no
C52 C62 . 1.418(8) yes
C52 H521 . 1.002 no
C53 C63 . 1.413(9) yes
C53 H531 . 1.003 no
C54 C64 . 1.390(12) yes
C54 H541 . 1.019 no
C61 C71 . 1.478(9) yes
C62 C72 . 1.461(8) yes
C63 C73 . 1.473(8) yes
C64 H641 . 1.014 no
C71 C81 . 1.501(9) yes
C72 C82 . 1.503(8) yes
C73 C83 . 1.520(8) yes
C81 C91 . 1.504(13) yes
C81 H811 . 1.008 no
C81 H812 . 1.009 no
C82 C92 . 1.531(11) yes
C82 H821 . 1.009 no
C82 H822 . 1.006 no
C83 C93 . 1.514(11) yes
C83 H831 . 1.000 no
C83 H832 . 1.005 no
C91 H911 . 0.999 no
C91 H912 . 1.017 no
C91 H913 . 1.004 no
C92 H921 . 1.004 no
C92 H922 . 1.016 no
C92 H923 . 0.999 no
C93 H931 . 1.011 no
C93 H932 . 0.997 no
C93 H933 . 1.001 no
C100 C101 . 1.39200(5) yes
C100 C105 . 1.397 yes
C100 C106 . 1.27(2) yes
C101 C102 . 1.39172(6) yes
C101 H1011 . 0.995 no
C102 C103 . 1.397 yes
C102 H1021 . 1.021 no
C103 C104 . 1.39200(5) yes
C103 H1031 . 1.068 no
C104 C105 . 1.39172(6) yes
C104 H1041 . 0.931 no
C106 C107 . 1.65(3) yes
C107 C108 . 1.22(4) yes
C107 H1071 . 1.033 no
C107 H1072 . 0.982 no
C108 H1081 . 1.032 no
C108 H1082 . 0.962 no
C108 H1083 . 1.083 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O16 . H6 O14 . 180 0.84 1.91 2.753(2) yes
O17 . H7 O14 . 180 0.85 1.84 2.693(2) yes
O105 . H8 N106 . 123 1.04 1.57 2.307(2) yes
O106 2_776 H8 O105 . 177 0.88 1.04 1.921(2) yes
O105 2_776 H1061 N106 . 130 1.76 1.96 3.379(2) yes
O105 2_776 H1061 O106 2_776 166 1.76 1.89 3.622(2) yes
loop_
_oxford_twin_element_scale_factors
0.500
0.500
