#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110006.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_4110006
loop_
_publ_author_name
'Constantinos J. Milios'
'Ross Inglis'
'Alina Vinslava'
'Rashmi Bagai'
'Wolfgang Wernsdorfer'
'Simon Parsons'
'Spyros P. Perlepes'
'George Christou'
'Euan K. Brechin'
_publ_contact_author_name        'Alessandro Prescimone'
_publ_section_title
;
 Toward a Magnetostructural Correlation for a Family of Mn6SMMs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12505
_journal_page_last               12511
_journal_paper_doi               10.1021/ja0736616
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'C.Milios CM2722'
_chemical_formula_moiety         '[Mn6O2(MeSaO)6(EtOH)4(Ph3CCOO)2].2EtOH'
_chemical_formula_sum            'C100 H108 Mn6 N6 O24'
_chemical_formula_weight         2107.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 106.8900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6018(4)
_cell_length_b                   15.0024(3)
_cell_length_c                   29.9529(6)
_cell_measurement_reflns_used    7046
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     9718.4(3)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            81794
_diffrn_reflns_theta_full        28.762
_diffrn_reflns_theta_max         29.960
_diffrn_reflns_theta_min         1.652
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_recrystallization_method
;
Recrystallisation by slow evaporation of an ethanol solution.
;
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1007
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000882
_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: 
 0.353 0.331 0.198 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0751
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0419
_reflns_limit_h_max              29
_reflns_limit_h_min              -31
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                7315
_reflns_number_total             13846
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.03814(4)
_oxford_structure_analysis_title 'eb6157 in C2/c'
_cod_data_source_file            ja0736616si20070712_055335_02.cif
_cod_data_source_block           eb6157
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4110006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O72 O 0.28776(8) 0.67368(11) 0.01987(6) 0.0223 1.0000 Uani . .
N72 N 0.26370(10) 0.59405(14) 0.03137(7) 0.0227 1.0000 Uani . .
O1 O 0.19796(8) 0.72537(12) 0.05834(6) 0.0227 1.0000 Uani . .
N71 N 0.07932(10) 0.69243(15) 0.05856(8) 0.0265 1.0000 Uani . .
O71 O 0.09287(9) 0.62614(13) 0.03156(7) 0.0289 1.0000 Uani . .
C71 C 0.02531(12) 0.6874(2) 0.06550(10) 0.0303 1.0000 Uani . .
C61 C 0.00738(12) 0.7539(2) 0.09486(11) 0.0343 1.0000 Uani . .
C11 C 0.03365(13) 0.8399(2) 0.10167(11) 0.0364 1.0000 Uani . .
O11 O 0.07508(9) 0.86732(14) 0.08037(8) 0.0347 1.0000 Uani . .
C21 C 0.01575(15) 0.8998(3) 0.13142(14) 0.0483 1.0000 Uani . .
C31 C -0.02682(17) 0.8747(3) 0.15403(15) 0.0582 1.0000 Uani . .
C41 C -0.05255(17) 0.7909(3) 0.14785(15) 0.0576 1.0000 Uani . .
C51 C -0.03641(15) 0.7317(3) 0.11820(13) 0.0458 1.0000 Uani . .
C81 C -0.01646(14) 0.6120(2) 0.04355(12) 0.0395 1.0000 Uani . .
O73 O 0.18718(9) 0.89989(13) 0.07894(7) 0.0282 1.0000 Uani . .
N73 N 0.24828(10) 0.88925(14) 0.08171(7) 0.0239 1.0000 Uani . .
C73 C 0.28480(13) 0.95617(17) 0.09807(9) 0.0263 1.0000 Uani . .
C63 C 0.35056(13) 0.94706(18) 0.10313(9) 0.0285 1.0000 Uani . .
C13 C 0.37462(12) 0.88838(18) 0.07588(9) 0.0254 1.0000 Uani . .
O13 O 0.33669(8) 0.83974(12) 0.04124(6) 0.0239 1.0000 Uani . .
C23 C 0.43772(13) 0.8808(2) 0.08318(11) 0.0337 1.0000 Uani . .
C33 C 0.47849(14) 0.9295(2) 0.11870(12) 0.0434 1.0000 Uani . .
C43 C 0.45614(17) 0.9872(3) 0.14588(12) 0.0477 1.0000 Uani . .
C53 C 0.39335(16) 0.9965(2) 0.13821(11) 0.0391 1.0000 Uani . .
C83 C 0.25923(16) 1.0396(2) 0.11293(12) 0.0392 1.0000 Uani . .
O24 O 0.16645(9) 0.76697(14) 0.14844(7) 0.0306 1.0000 Uani . .
C24 C 0.21352(12) 0.74475(18) 0.18056(9) 0.0249 1.0000 Uani . .
C14 C 0.21338(12) 0.77061(19) 0.23090(9) 0.0267 1.0000 Uani . .
C164 C 0.17033(13) 0.6965(2) 0.23899(9) 0.0294 1.0000 Uani . .
C214 C 0.19378(14) 0.6116(2) 0.25193(10) 0.0352 1.0000 Uani . .
C204 C 0.15452(17) 0.5423(3) 0.25521(12) 0.0468 1.0000 Uani . .
C194 C 0.09147(17) 0.5564(3) 0.24467(11) 0.0513 1.0000 Uani . .
C184 C 0.06772(15) 0.6395(3) 0.23016(11) 0.0462 1.0000 Uani . .
C174 C 0.10638(13) 0.7098(2) 0.22742(10) 0.0359 1.0000 Uani . .
C94 C 0.27852(13) 0.7673(2) 0.26587(10) 0.0303 1.0000 Uani . .
C154 C 0.28765(15) 0.7404(2) 0.31175(11) 0.0388 1.0000 Uani . .
C134 C 0.34660(17) 0.7381(3) 0.34338(12) 0.0477 1.0000 Uani . .
C124 C 0.39745(15) 0.7647(3) 0.32939(13) 0.0506 1.0000 Uani . .
C114 C 0.38896(14) 0.7947(2) 0.28468(14) 0.0455 1.0000 Uani . .
C104 C 0.32984(13) 0.7962(2) 0.25286(11) 0.0335 1.0000 Uani . .
C34 C 0.18654(13) 0.8640(2) 0.23331(11) 0.0343 1.0000 Uani . .
C84 C 0.16907(16) 0.8872(3) 0.27286(13) 0.0491 1.0000 Uani . .
C74 C 0.14555(19) 0.9730(4) 0.27631(19) 0.0681 1.0000 Uani . .
C64 C 0.13899(19) 1.0337(3) 0.2413(2) 0.0720 1.0000 Uani . .
C54 C 0.15694(17) 1.0124(2) 0.20267(18) 0.0587 1.0000 Uani . .
C44 C 0.18128(15) 0.9282(2) 0.19911(13) 0.0426 1.0000 Uani . .
O14 O 0.25671(9) 0.69721(13) 0.17526(6) 0.0268 1.0000 Uani . .
O12 O 0.16354(9) 0.48980(12) 0.01615(7) 0.0289 1.0000 Uani . .
C12 C 0.20483(14) 0.42544(18) 0.03165(10) 0.0287 1.0000 Uani . .
C62 C 0.26955(13) 0.43757(18) 0.04141(10) 0.0285 1.0000 Uani . .
C72 C 0.29671(13) 0.52279(17) 0.03421(9) 0.0253 1.0000 Uani . .
C82 C 0.36094(13) 0.52561(19) 0.02928(11) 0.0316 1.0000 Uani . .
C52 C 0.30848(15) 0.3635(2) 0.05759(12) 0.0400 1.0000 Uani . .
C42 C 0.28478(18) 0.2811(2) 0.06348(15) 0.0499 1.0000 Uani . .
C32 C 0.22154(18) 0.2696(2) 0.05297(14) 0.0482 1.0000 Uani . .
C22 C 0.18214(15) 0.3399(2) 0.03743(12) 0.0382 1.0000 Uani . .
O15 O 0.21520(11) 0.56722(14) 0.11084(7) 0.0384 1.0000 Uani . U
C15 C 0.20032(18) 0.4964(2) 0.13835(12) 0.0444 1.0000 Uani . U
C25 C 0.1344(2) 0.5016(3) 0.13366(16) 0.0683 1.0000 Uani . U
O16 O 0.32802(9) 0.73172(13) 0.12094(7) 0.0286 1.0000 Uani . .
C16 C 0.38233(14) 0.6773(2) 0.12990(11) 0.0362 1.0000 Uani . .
C26 C 0.42955(16) 0.7035(3) 0.17490(13) 0.0561 1.0000 Uani . .
O10 O 0.09800(13) 0.06076(17) 0.06964(10) 0.0567 1.0000 Uani . U
C20 C 0.0274(3) 0.1755(3) 0.0367(2) 0.0883 1.0000 Uani D U
C10 C 0.0367(2) 0.0852(3) 0.0557(2) 0.0888 1.0000 Uani D U
Mn3 Mn 0.270281(17) 0.77810(2) 0.053014(13) 0.0200 1.0000 Uani . .
Mn2 Mn 0.177863(18) 0.60735(3) 0.036277(14) 0.0225 1.0000 Uani . .
Mn1 Mn 0.140295(18) 0.79312(3) 0.077808(14) 0.0231 1.0000 Uani . .
H211 H 0.0334 0.9588 0.1348 0.0594 1.0000 Uiso . .
H311 H -0.0384 0.9162 0.1746 0.0722 1.0000 Uiso . .
H411 H -0.0808 0.7739 0.1645 0.0713 1.0000 Uiso . .
H511 H -0.0551 0.6745 0.1121 0.0584 1.0000 Uiso . .
H811 H -0.0569 0.6210 0.0482 0.0597 1.0000 Uiso . .
H812 H -0.0207 0.6089 0.0110 0.0600 1.0000 Uiso . .
H813 H 0.0003 0.5563 0.0584 0.0602 1.0000 Uiso . .
H231 H 0.4534 0.8420 0.0640 0.0403 1.0000 Uiso . .
H331 H 0.5217 0.9225 0.1232 0.0501 1.0000 Uiso . .
H431 H 0.4839 1.0200 0.1698 0.0555 1.0000 Uiso . .
H531 H 0.3778 1.0378 0.1567 0.0474 1.0000 Uiso . .
H831 H 0.2831 1.0905 0.1100 0.0610 1.0000 Uiso . .
H832 H 0.2167 1.0494 0.0947 0.0610 1.0000 Uiso . .
H833 H 0.2596 1.0355 0.1456 0.0612 1.0000 Uiso . .
H2141 H 0.2365 0.6007 0.2583 0.0433 1.0000 Uiso . .
H2041 H 0.1708 0.4843 0.2649 0.0583 1.0000 Uiso . .
H1941 H 0.0645 0.5094 0.2477 0.0621 1.0000 Uiso . .
H1841 H 0.0240 0.6488 0.2231 0.0571 1.0000 Uiso . .
H1741 H 0.0897 0.7673 0.2181 0.0474 1.0000 Uiso . .
H1541 H 0.2523 0.7229 0.3223 0.0461 1.0000 Uiso . .
H1341 H 0.3515 0.7183 0.3744 0.0563 1.0000 Uiso . .
H1241 H 0.4372 0.7619 0.3511 0.0581 1.0000 Uiso . .
H1141 H 0.4235 0.8145 0.2745 0.0541 1.0000 Uiso . .
H1041 H 0.3248 0.8176 0.2214 0.0430 1.0000 Uiso . .
H841 H 0.1730 0.8437 0.2979 0.0614 1.0000 Uiso . .
H741 H 0.1348 0.9871 0.3040 0.0842 1.0000 Uiso . .
H641 H 0.1220 1.0894 0.2450 0.0871 1.0000 Uiso . .
H541 H 0.1534 1.0562 0.1783 0.0748 1.0000 Uiso . .
H441 H 0.1945 0.9140 0.1717 0.0534 1.0000 Uiso . .
H821 H 0.3879 0.4854 0.0521 0.0530 1.0000 Uiso . .
H822 H 0.3772 0.5866 0.0352 0.0530 1.0000 Uiso . .
H823 H 0.3607 0.5077 -0.0015 0.0532 1.0000 Uiso . .
H521 H 0.3525 0.3709 0.0637 0.0480 1.0000 Uiso . .
H421 H 0.3120 0.2329 0.0737 0.0583 1.0000 Uiso . .
H321 H 0.2050 0.2127 0.0566 0.0572 1.0000 Uiso . .
H221 H 0.1391 0.3322 0.0297 0.0471 1.0000 Uiso . .
H151 H 0.2238 0.5010 0.1721 0.0571 1.0000 Uiso . .
H152 H 0.2097 0.4364 0.1286 0.0575 1.0000 Uiso . .
H251 H 0.1253 0.4540 0.1519 0.1001 1.0000 Uiso . .
H252 H 0.1260 0.5595 0.1445 0.0999 1.0000 Uiso . .
H253 H 0.1121 0.4946 0.1011 0.0997 1.0000 Uiso . .
H161 H 0.3998 0.6836 0.1036 0.0472 1.0000 Uiso . .
H162 H 0.3705 0.6148 0.1322 0.0471 1.0000 Uiso . .
H261 H 0.4662 0.6687 0.1806 0.0831 1.0000 Uiso . .
H262 H 0.4404 0.7668 0.1742 0.0833 1.0000 Uiso . .
H263 H 0.4131 0.6961 0.2014 0.0828 1.0000 Uiso . .
H12 H 0.3082 0.7197 0.1404 0.0447 1.0000 Uiso . .
H50 H 0.2236 0.6093 0.1309 0.0616 1.0000 Uiso . .
H66 H 0.1000 0.0073 0.0783 0.0846 1.0000 Uiso . .
H201 H -0.0179 0.1885 0.0282 0.0952 1.0000 Uiso . .
H202 H 0.0483 0.2167 0.0619 0.0952 1.0000 Uiso . .
H203 H 0.0422 0.1798 0.0107 0.0952 1.0000 Uiso . .
H101 H 0.0189 0.0822 0.0826 0.1059 1.0000 Uiso . .
H102 H 0.0128 0.0449 0.0308 0.1059 1.0000 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'
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
Mn3 4_565 O72 N72 . 110.23(13) yes
Mn3 4_565 O72 Mn3 . 94.93(7) yes
N72 . O72 Mn3 . 114.17(14) yes
O72 . N72 C72 . 117.7(2) yes
O72 . N72 Mn2 . 112.88(15) yes
C72 . N72 Mn2 . 129.21(18) yes
Mn3 . O1 Mn2 . 119.55(9) yes
Mn3 . O1 Mn1 . 120.18(9) yes
Mn2 . O1 Mn1 . 119.76(9) yes
O71 . N71 C71 . 115.7(2) yes
O71 . N71 Mn1 . 117.48(16) yes
C71 . N71 Mn1 . 126.5(2) yes
N71 . O71 Mn2 . 117.17(15) yes
N71 . C71 C61 . 119.6(3) yes
N71 . C71 C81 . 118.4(3) yes
C61 . C71 C81 . 122.0(3) yes
C71 . C61 C11 . 122.2(3) yes
C71 . C61 C51 . 119.6(3) yes
C11 . C61 C51 . 118.2(3) yes
C61 . C11 O11 . 122.3(3) yes
C61 . C11 C21 . 119.4(3) yes
O11 . C11 C21 . 118.3(3) yes
C11 . O11 Mn1 . 120.32(19) yes
C11 . C21 C31 . 120.5(4) yes
C11 . C21 H211 . 117.8 no
C31 . C21 H211 . 121.7 no
C21 . C31 C41 . 120.8(4) yes
C21 . C31 H311 . 119.6 no
C41 . C31 H311 . 119.6 no
C31 . C41 C51 . 119.7(4) yes
C31 . C41 H411 . 119.8 no
C51 . C41 H411 . 120.5 no
C61 . C51 C41 . 121.5(4) yes
C61 . C51 H511 . 117.1 no
C41 . C51 H511 . 121.3 no
C71 . C81 H811 . 109.4 no
C71 . C81 H812 . 110.5 no
H811 . C81 H812 . 109.5 no
C71 . C81 H813 . 109.7 no
H811 . C81 H813 . 108.1 no
H812 . C81 H813 . 109.6 no
N73 . O73 Mn1 . 116.55(15) yes
O73 . N73 C73 . 116.8(2) yes
O73 . N73 Mn3 . 116.28(15) yes
C73 . N73 Mn3 . 126.45(19) yes
N73 . C73 C63 . 118.9(2) yes
N73 . C73 C83 . 119.9(3) yes
C63 . C73 C83 . 121.1(2) yes
C73 . C63 C13 . 123.4(2) yes
C73 . C63 C53 . 119.0(3) yes
C13 . C63 C53 . 117.5(3) yes
C63 . C13 O13 . 121.0(2) yes
C63 . C13 C23 . 120.8(3) yes
O13 . C13 C23 . 118.2(3) yes
Mn2 4_565 O13 C13 . 116.43(14) yes
Mn2 4_565 O13 Mn3 . 117.02(8) yes
C13 . O13 Mn3 . 118.95(15) yes
C13 . C23 C33 . 120.0(3) yes
C13 . C23 H231 . 120.0 no
C33 . C23 H231 . 119.9 no
C23 . C33 C43 . 120.3(3) yes
C23 . C33 H331 . 118.3 no
C43 . C33 H331 . 121.4 no
C33 . C43 C53 . 120.1(3) yes
C33 . C43 H431 . 119.9 no
C53 . C43 H431 . 120.0 no
C63 . C53 C43 . 121.3(3) yes
C63 . C53 H531 . 118.6 no
C43 . C53 H531 . 120.0 no
C73 . C83 H831 . 111.3 no
C73 . C83 H832 . 111.4 no
H831 . C83 H832 . 108.7 no
C73 . C83 H833 . 110.6 no
H831 . C83 H833 . 107.7 no
H832 . C83 H833 . 106.9 no
C24 . O24 Mn1 . 139.81(18) yes
O24 . C24 C14 . 115.9(2) yes
O24 . C24 O14 . 124.8(2) yes
C14 . C24 O14 . 119.0(2) yes
C24 . C14 C164 . 98.7(2) yes
C24 . C14 C94 . 112.3(2) yes
C164 . C14 C94 . 113.1(2) yes
C24 . C14 C34 . 112.6(2) yes
C164 . C14 C34 . 112.0(2) yes
C94 . C14 C34 . 108.0(2) yes
C14 . C164 C214 . 119.8(2) yes
C14 . C164 C174 . 120.7(3) yes
C214 . C164 C174 . 118.9(3) yes
C164 . C214 C204 . 120.4(3) yes
C164 . C214 H2141 . 120.1 no
C204 . C214 H2141 . 119.5 no
C214 . C204 C194 . 120.4(4) yes
C214 . C204 H2041 . 120.4 no
C194 . C204 H2041 . 119.2 no
C204 . C194 C184 . 119.5(3) yes
C204 . C194 H1941 . 120.6 no
C184 . C194 H1941 . 119.9 no
C194 . C184 C174 . 120.8(3) yes
C194 . C184 H1841 . 118.9 no
C174 . C184 H1841 . 120.2 no
C164 . C174 C184 . 120.0(3) yes
C164 . C174 H1741 . 119.7 no
C184 . C174 H1741 . 120.3 no
C14 . C94 C154 . 121.3(3) yes
C14 . C94 C104 . 120.5(3) yes
C154 . C94 C104 . 118.0(3) yes
C94 . C154 C134 . 121.2(3) yes
C94 . C154 H1541 . 119.8 no
C134 . C154 H1541 . 119.0 no
C154 . C134 C124 . 119.9(3) yes
C154 . C134 H1341 . 119.2 no
C124 . C134 H1341 . 120.9 no
C134 . C124 C114 . 119.6(3) yes
C134 . C124 H1241 . 119.1 no
C114 . C124 H1241 . 121.3 no
C124 . C114 C104 . 120.4(3) yes
C124 . C114 H1141 . 121.0 no
C104 . C114 H1141 . 118.7 no
C114 . C104 C94 . 120.8(3) yes
C114 . C104 H1041 . 119.2 no
C94 . C104 H1041 . 120.0 no
C14 . C34 C84 . 118.6(3) yes
C14 . C34 C44 . 123.3(3) yes
C84 . C34 C44 . 118.0(3) yes
C34 . C84 C74 . 119.7(4) yes
C34 . C84 H841 . 119.9 no
C74 . C84 H841 . 120.4 no
C84 . C74 C64 . 120.9(4) yes
C84 . C74 H741 . 117.7 no
C64 . C74 H741 . 121.5 no
C74 . C64 C54 . 120.0(4) yes
C74 . C64 H641 . 117.3 no
C54 . C64 H641 . 122.7 no
C64 . C54 C44 . 119.7(4) yes
C64 . C54 H541 . 119.9 no
C44 . C54 H541 . 120.3 no
C54 . C44 C34 . 121.6(4) yes
C54 . C44 H441 . 119.2 no
C34 . C44 H441 . 119.2 no
C12 . O12 Mn2 . 122.46(17) yes
O12 . C12 C62 . 123.8(2) yes
O12 . C12 C22 . 117.4(3) yes
C62 . C12 C22 . 118.8(3) yes
C12 . C62 C72 . 122.3(2) yes
C12 . C62 C52 . 118.2(3) yes
C72 . C62 C52 . 119.5(3) yes
C62 . C72 N72 . 118.3(2) yes
C62 . C72 C82 . 119.9(2) yes
N72 . C72 C82 . 121.7(2) yes
C72 . C82 H821 . 109.7 no
C72 . C82 H822 . 109.3 no
H821 . C82 H822 . 108.8 no
C72 . C82 H823 . 110.6 no
H821 . C82 H823 . 109.1 no
H822 . C82 H823 . 109.3 no
C62 . C52 C42 . 121.5(3) yes
C62 . C52 H521 . 118.6 no
C42 . C52 H521 . 119.8 no
C52 . C42 C32 . 119.8(3) yes
C52 . C42 H421 . 119.3 no
C32 . C42 H421 . 120.8 no
C42 . C32 C22 . 120.5(3) yes
C42 . C32 H321 . 120.1 no
C22 . C32 H321 . 119.5 no
C12 . C22 C32 . 121.2(3) yes
C12 . C22 H221 . 118.1 no
C32 . C22 H221 . 120.7 no
C15 . O15 Mn2 . 133.47(19) yes
C15 . O15 H50 . 100.6 no
Mn2 . O15 H50 . 116.6 no
O15 . C15 C25 . 107.8(3) yes
O15 . C15 H151 . 112.5 no
C25 . C15 H151 . 108.9 no
O15 . C15 H152 . 113.3 no
C25 . C15 H152 . 108.8 no
H151 . C15 H152 . 105.4 no
C15 . C25 H251 . 106.7 no
C15 . C25 H252 . 108.1 no
H251 . C25 H252 . 112.7 no
C15 . C25 H253 . 108.1 no
H251 . C25 H253 . 111.1 no
H252 . C25 H253 . 109.9 no
C16 . O16 Mn3 . 127.06(17) yes
C16 . O16 H12 . 110.1 no
Mn3 . O16 H12 . 114.4 no
O16 . C16 C26 . 111.4(3) yes
O16 . C16 H161 . 108.5 no
C26 . C16 H161 . 110.3 no
O16 . C16 H162 . 108.7 no
C26 . C16 H162 . 108.8 no
H161 . C16 H162 . 109.2 no
C16 . C26 H261 . 111.7 no
C16 . C26 H262 . 110.4 no
H261 . C26 H262 . 108.8 no
C16 . C26 H263 . 111.1 no
H261 . C26 H263 . 108.1 no
H262 . C26 H263 . 106.6 no
C10 . O10 H66 . 107.9 no
C10 . C20 H201 . 107.5 no
C10 . C20 H202 . 107.4 no
H201 . C20 H202 . 107.5 no
C10 . C20 H203 . 110.0 no
H201 . C20 H203 . 111.3 no
H202 . C20 H203 . 112.8 no
C20 . C10 O10 . 112.6(4) yes
C20 . C10 H101 . 108.1 no
O10 . C10 H101 . 110.4 no
C20 . C10 H102 . 106.6 no
O10 . C10 H102 . 110.3 no
H101 . C10 H102 . 108.7 no
O16 . Mn3 O72 4_565 177.92(7) yes
O16 . Mn3 N73 . 91.21(8) yes
O72 4_565 Mn3 N73 . 90.07(8) yes
O16 . Mn3 O72 . 93.64(8) yes
O72 4_565 Mn3 O72 . 85.07(7) yes
N73 . Mn3 O72 . 175.14(8) yes
O16 . Mn3 O13 . 92.17(7) yes
O72 4_565 Mn3 O13 . 86.21(7) yes
N73 . Mn3 O13 . 88.99(8) yes
O72 . Mn3 O13 . 90.50(8) yes
O16 . Mn3 O1 . 94.96(7) yes
O72 4_565 Mn3 O1 . 86.70(7) yes
N73 . Mn3 O1 . 89.05(8) yes
O72 . Mn3 O1 . 90.86(8) yes
O13 . Mn3 O1 . 172.64(8) yes
O16 . Mn3 Mn2 . 94.35(5) yes
O72 4_565 Mn3 Mn2 . 86.45(4) yes
N73 . Mn3 Mn2 . 119.57(6) yes
O72 . Mn3 Mn2 . 60.39(5) yes
O13 . Mn3 Mn2 . 150.48(6) yes
O16 . Mn3 Mn1 . 98.32(5) yes
O72 4_565 Mn3 Mn1 . 83.75(5) yes
N73 . Mn3 Mn1 . 59.29(6) yes
O72 . Mn3 Mn1 . 120.16(5) yes
O13 . Mn3 Mn1 . 146.57(6) yes
O1 . Mn3 Mn2 . 30.53(6) yes
O1 . Mn3 Mn1 . 30.00(6) yes
Mn2 . Mn3 Mn1 . 60.359(12) yes
O15 . Mn2 O13 4_565 166.09(8) yes
O15 . Mn2 N72 . 87.35(9) yes
O13 4_565 Mn2 N72 . 79.85(7) yes
O15 . Mn2 O71 . 101.20(9) yes
O13 4_565 Mn2 O71 . 91.59(8) yes
N72 . Mn2 O71 . 171.43(9) yes
O15 . Mn2 O1 . 85.44(7) yes
O13 4_565 Mn2 O1 . 88.84(7) yes
N72 . Mn2 O1 . 88.82(8) yes
O71 . Mn2 O1 . 91.25(8) yes
O15 . Mn2 O12 . 92.76(8) yes
O13 4_565 Mn2 O12 . 92.19(8) yes
N72 . Mn2 O12 . 87.87(9) yes
O71 . Mn2 O12 . 92.26(9) yes
O1 . Mn2 O12 . 176.31(8) yes
O15 . Mn2 Mn3 . 91.09(6) yes
O13 4_565 Mn2 Mn3 . 77.79(4) yes
N72 . Mn2 Mn3 . 59.72(6) yes
O71 . Mn2 Mn3 . 118.91(6) yes
O1 . Mn2 Mn3 . 29.92(5) yes
O15 . Mn2 Mn1 . 85.03(6) yes
O13 4_565 Mn2 Mn1 . 96.28(5) yes
N72 . Mn2 Mn1 . 118.63(6) yes
O71 . Mn2 Mn1 . 62.20(6) yes
O1 . Mn2 Mn1 . 29.91(5) yes
O12 . Mn2 Mn3 . 147.14(6) yes
O12 . Mn2 Mn1 . 153.19(6) yes
Mn3 . Mn2 Mn1 . 59.664(12) yes
O24 . Mn1 N71 . 96.86(9) yes
O24 . Mn1 O73 . 98.55(8) yes
N71 . Mn1 O73 . 164.12(9) yes
O24 . Mn1 O1 . 101.42(8) yes
N71 . Mn1 O1 . 89.09(9) yes
O73 . Mn1 O1 . 91.59(8) yes
O24 . Mn1 O11 . 93.77(9) yes
N71 . Mn1 O11 . 88.64(9) yes
O73 . Mn1 O11 . 86.55(9) yes
O1 . Mn1 O11 . 164.80(9) yes
O24 . Mn1 Mn3 . 102.30(6) yes
N71 . Mn1 Mn3 . 118.23(7) yes
O73 . Mn1 Mn3 . 61.86(6) yes
O1 . Mn1 Mn3 . 29.82(5) yes
O11 . Mn1 Mn3 . 146.12(7) yes
O24 . Mn1 Mn2 . 101.53(6) yes
N71 . Mn1 Mn2 . 58.82(7) yes
O73 . Mn1 Mn2 . 121.13(6) yes
O1 . Mn1 Mn2 . 30.33(5) yes
O11 . Mn1 Mn2 . 145.20(7) yes
Mn3 . Mn1 Mn2 . 59.977(12) yes
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
O72 Mn3 4_565 2.3120(18) yes
O72 N72 . 1.396(3) yes
O72 Mn3 . 1.9555(18) yes
N72 C72 . 1.292(3) yes
N72 Mn2 . 1.998(2) yes
O1 Mn3 . 1.8641(17) yes
O1 Mn2 . 1.8983(18) yes
O1 Mn1 . 1.8744(18) yes
N71 O71 . 1.371(3) yes
N71 C71 . 1.299(3) yes
N71 Mn1 . 2.013(2) yes
O71 Mn2 . 1.9058(19) yes
C71 C61 . 1.463(4) yes
C71 C81 . 1.498(4) yes
C61 C11 . 1.409(5) yes
C61 C51 . 1.408(4) yes
C11 O11 . 1.342(4) yes
C11 C21 . 1.406(5) yes
O11 Mn1 . 1.866(2) yes
C21 C31 . 1.380(6) yes
C21 H211 . 0.965 no
C31 C41 . 1.374(6) yes
C31 H311 . 0.964 no
C41 C51 . 1.379(6) yes
C41 H411 . 0.951 no
C51 H511 . 0.949 no
C81 H811 . 0.974 no
C81 H812 . 0.953 no
C81 H813 . 0.971 no
O73 N73 . 1.368(3) yes
O73 Mn1 . 1.9155(19) yes
N73 C73 . 1.302(3) yes
N73 Mn3 . 2.004(2) yes
C73 C63 . 1.456(4) yes
C73 C83 . 1.499(4) yes
C63 C13 . 1.413(4) yes
C63 C53 . 1.414(4) yes
C13 O13 . 1.352(3) yes
C13 C23 . 1.383(4) yes
O13 Mn2 4_565 2.3843(18) yes
O13 Mn3 . 1.8816(17) yes
C23 C33 . 1.394(4) yes
C23 H231 . 0.957 no
C33 C43 . 1.381(5) yes
C33 H331 . 0.953 no
C43 C53 . 1.377(5) yes
C43 H431 . 0.942 no
C53 H531 . 0.965 no
C83 H831 . 0.954 no
C83 H832 . 0.968 no
C83 H833 . 0.978 no
O24 C24 . 1.255(3) yes
O24 Mn1 . 2.0622(19) yes
C24 C14 . 1.558(4) yes
C24 O14 . 1.256(3) yes
C14 C164 . 1.542(4) yes
C14 C94 . 1.540(4) yes
C14 C34 . 1.537(4) yes
C164 C214 . 1.390(4) yes
C164 C174 . 1.399(4) yes
C214 C204 . 1.390(4) yes
C214 H2141 . 0.943 no
C204 C194 . 1.383(5) yes
C204 H2041 . 0.956 no
C194 C184 . 1.378(6) yes
C194 H1941 . 0.953 no
C184 C174 . 1.388(5) yes
C184 H1841 . 0.959 no
C174 H1741 . 0.950 no
C94 C154 . 1.389(4) yes
C94 C104 . 1.396(4) yes
C154 C134 . 1.393(4) yes
C154 H1541 . 0.975 no
C134 C124 . 1.391(5) yes
C134 H1341 . 0.952 no
C124 C114 . 1.373(6) yes
C124 H1241 . 0.945 no
C114 C104 . 1.398(4) yes
C114 H1141 . 0.965 no
C104 H1041 . 0.970 no
C34 C84 . 1.397(5) yes
C34 C44 . 1.386(5) yes
C84 C74 . 1.408(6) yes
C84 H841 . 0.977 no
C74 C64 . 1.366(8) yes
C74 H741 . 0.953 no
C64 C54 . 1.369(7) yes
C64 H641 . 0.939 no
C54 C44 . 1.394(5) yes
C54 H541 . 0.968 no
C44 H441 . 0.974 no
O12 C12 . 1.329(3) yes
O12 Mn2 . 1.8613(19) yes
C12 C62 . 1.418(4) yes
C12 C22 . 1.411(4) yes
C62 C72 . 1.461(4) yes
C62 C52 . 1.413(4) yes
C72 C82 . 1.502(4) yes
C82 H821 . 0.981 no
C82 H822 . 0.982 no
C82 H823 . 0.960 no
C52 C42 . 1.378(5) yes
C52 H521 . 0.965 no
C42 C32 . 1.382(5) yes
C42 H421 . 0.941 no
C32 C22 . 1.372(5) yes
C32 H321 . 0.951 no
C22 H221 . 0.939 no
O15 C15 . 1.444(4) yes
O15 Mn2 . 2.229(2) yes
O15 H50 . 0.853 no
C15 C25 . 1.458(6) yes
C15 H151 . 0.997 no
C15 H152 . 0.987 no
C25 H251 . 0.956 no
C25 H252 . 0.965 no
C25 H253 . 0.964 no
O16 C16 . 1.433(4) yes
O16 Mn3 . 2.1872(19) yes
O16 H12 . 0.850 no
C16 C26 . 1.508(5) yes
C16 H161 . 0.984 no
C16 H162 . 0.984 no
C26 H261 . 0.953 no
C26 H262 . 0.982 no
C26 H263 . 0.975 no
O10 C10 . 1.376(5) yes
O10 H66 . 0.840 no
C20 C10 . 1.461(4) yes
C20 H201 . 1.001 no
C20 H202 . 0.984 no
C20 H203 . 0.937 no
C10 H101 . 0.998 no
C10 H102 . 0.991 no
Mn3 Mn2 . 3.2509(5) yes
Mn3 Mn1 . 3.2406(5) yes
Mn2 Mn1 . 3.2634(6) yes
