#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/00/4110009.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_4110009
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_address
; 
 School of Chemistry, 
 University of Edinburgh, 
     Joseph Black Building, 
 King's Buildings, 
 West Mains Road, 
 Edinburgh, 
 EH9 3JJ , UK. 
;
_publ_contact_author_email       anna.collins@ed.ac.uk
_publ_contact_author_fax         '+44 131 000000'
_publ_contact_author_name        'Anna Collins'
_publ_contact_author_phone       '+44 131 650 4806'
_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_formula_moiety         'C44 H50 Mn3 N3 O14, C2 H6 O'
_chemical_formula_sum            'C46 H56 Mn3 N3 O14'
_chemical_formula_weight         1039.74
_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             07-01-15
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90.254(2)
_cell_angle_beta                 92.248(2)
_cell_angle_gamma                108.341(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5755(5)
_cell_length_b                   13.1557(5)
_cell_length_c                   15.3021(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2400.74(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.947
_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  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37251
_diffrn_reflns_theta_full        27.943
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         1.708
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.89
_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    1.438
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9677
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001917
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.08P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0849
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                10948
_reflns_number_total             13342
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.27
_oxford_diffrn_Wilson_scale      6.48
_oxford_refine_ls_scale          0.4955(4)
_oxford_structure_analysis_title 'eb6177 in P-1'
_cod_data_source_file            ja0736616si20070712_055335_05.cif
_cod_data_source_block           eb6177
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H112 Mn6 N6 O28'
_cod_original_formula_weight         2079.49
_cod_original_formula_moiety         'C88 H100 Mn6 N6 O28, 2(C2 H6 O)'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4110009
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
Mn1 Mn 0.027728(16) 0.569402(15) 0.912831(12) 0.0139 1.0000 Uani .
Mn2 Mn 0.241206(16) 0.504258(15) 0.846467(13) 0.0154 1.0000 Uani .
Mn3 Mn 0.002465(16) 0.319822(15) 0.867079(13) 0.0145 1.0000 Uani .
O4 O 0.08892(8) 0.46608(7) 0.87220(6) 0.0156 1.0000 Uani .
O5 O -0.01742(8) 0.67415(7) 0.97491(6) 0.0173 1.0000 Uani .
C6 C -0.00319(11) 0.77112(10) 0.93936(8) 0.0172 1.0000 Uani .
C7 C -0.08575(12) 0.81995(11) 0.95254(9) 0.0212 1.0000 Uani .
C8 C -0.07620(13) 0.91954(12) 0.91908(10) 0.0241 1.0000 Uani .
C9 C 0.01597(13) 0.97282(11) 0.87096(10) 0.0249 1.0000 Uani .
C10 C 0.09842(13) 0.92616(11) 0.85883(10) 0.0231 1.0000 Uani .
C11 C 0.09253(11) 0.82514(10) 0.89271(9) 0.0182 1.0000 Uani .
C12 C 0.18759(11) 0.78381(11) 0.88262(9) 0.0190 1.0000 Uani .
N13 N 0.17324(9) 0.68190(9) 0.89092(7) 0.0168 1.0000 Uani .
O14 O 0.26623(8) 0.64909(8) 0.88797(6) 0.0196 1.0000 Uani .
C15 C 0.30243(12) 0.85991(12) 0.86691(11) 0.0275 1.0000 Uani .
C16 C 0.35382(17) 0.92708(16) 0.94815(15) 0.0493 1.0000 Uani .
O17 O 0.39275(8) 0.53597(8) 0.81923(6) 0.0202 1.0000 Uani .
C18 C 0.42481(11) 0.49824(11) 0.74669(9) 0.0195 1.0000 Uani .
C19 C 0.51626(12) 0.56595(12) 0.70362(10) 0.0258 1.0000 Uani .
C20 C 0.55733(14) 0.53130(14) 0.63101(11) 0.0314 1.0000 Uani .
C21 C 0.50801(14) 0.42751(14) 0.59877(10) 0.0323 1.0000 Uani .
C22 C 0.41775(13) 0.35983(13) 0.63972(10) 0.0262 1.0000 Uani .
C23 C 0.37312(11) 0.39303(11) 0.71375(9) 0.0195 1.0000 Uani .
C24 C 0.27699(11) 0.31644(11) 0.75488(9) 0.0183 1.0000 Uani .
N25 N 0.21477(9) 0.35206(9) 0.80459(7) 0.0169 1.0000 Uani .
O26 O 0.12999(8) 0.27621(7) 0.84434(6) 0.0186 1.0000 Uani .
C27 C 0.25476(13) 0.19826(12) 0.74303(11) 0.0270 1.0000 Uani .
C28 C 0.33363(19) 0.16216(17) 0.8014(2) 0.0824 1.0000 Uani .
O29 O -0.09191(8) 0.17780(7) 0.86198(6) 0.0197 1.0000 Uani .
C30 C -0.18949(12) 0.15234(11) 0.81668(9) 0.0206 1.0000 Uani .
C31 C -0.22371(13) 0.05652(12) 0.76673(11) 0.0283 1.0000 Uani .
C32 C -0.32288(15) 0.02637(13) 0.71733(12) 0.0364 1.0000 Uani .
C33 C -0.39262(15) 0.08995(15) 0.71641(13) 0.0399 1.0000 Uani .
C34 C -0.36171(14) 0.18301(14) 0.76613(12) 0.0332 1.0000 Uani .
C35 C -0.26109(12) 0.21638(11) 0.81709(9) 0.0221 1.0000 Uani .
C36 C -0.23402(11) 0.31589(11) 0.86987(9) 0.0197 1.0000 Uani .
N37 N -0.12998(9) 0.36442(9) 0.89312(7) 0.0157 1.0000 Uani .
O38 O -0.10678(8) 0.45595(7) 0.94652(6) 0.0159 1.0000 Uani .
C39 C -0.32550(12) 0.36031(12) 0.89374(10) 0.0254 1.0000 Uani .
C40 C -0.33271(16) 0.44805(15) 0.83162(11) 0.0376 1.0000 Uani .
O41 O -0.04950(9) 0.60089(8) 0.79505(6) 0.0242 1.0000 Uani .
C42 C -0.05271(11) 0.59485(11) 0.71283(9) 0.0193 1.0000 Uani .
O43 O -0.01204(9) 0.53654(9) 0.66809(7) 0.0255 1.0000 Uani .
C44 C -0.11160(11) 0.66316(11) 0.66519(9) 0.0191 1.0000 Uani .
C45 C -0.12733(12) 0.65630(12) 0.57449(9) 0.0234 1.0000 Uani .
C46 C -0.18486(13) 0.71693(13) 0.53126(9) 0.0261 1.0000 Uani .
C47 C -0.22469(12) 0.78573(12) 0.57936(10) 0.0236 1.0000 Uani .
C48 C -0.20870(13) 0.79433(12) 0.66920(10) 0.0263 1.0000 Uani .
C49 C -0.15196(13) 0.73280(12) 0.71229(9) 0.0247 1.0000 Uani .
O50 O -0.29225(9) 0.84122(9) 0.54092(8) 0.0308 1.0000 Uani .
C51 C -0.24793(13) 0.92262(12) 0.48317(9) 0.0256 1.0000 Uani .
C52 C -0.32283(16) 0.97410(14) 0.45229(11) 0.0347 1.0000 Uani .
C53 C -0.28691(18) 1.05726(15) 0.39434(12) 0.0416 1.0000 Uani .
C54 C -0.17820(17) 1.08938(14) 0.36674(11) 0.0383 1.0000 Uani .
C55 C -0.10475(16) 1.03742(14) 0.39757(11) 0.0349 1.0000 Uani .
C56 C -0.13891(14) 0.95385(13) 0.45640(10) 0.0296 1.0000 Uani .
O57 O 0.20108(9) 0.54907(8) 0.71085(7) 0.0243 1.0000 Uani .
C58 C 0.26451(15) 0.64183(14) 0.66542(12) 0.0337 1.0000 Uani .
C59 C 0.2788(2) 0.6135(2) 0.57223(13) 0.0592 1.0000 Uani .
O60 O -0.03497(9) 0.33632(8) 0.72548(6) 0.0232 1.0000 Uani .
C61 C -0.01466(15) 0.27436(14) 0.65483(10) 0.0311 1.0000 Uani .
C62 C -0.10517(19) 0.25194(18) 0.58455(12) 0.0494 1.0000 Uani .
O63 O 0.27555(9) 0.43935(8) 0.97626(6) 0.0240 1.0000 Uani .
O64 O 0.56154(11) 0.63499(11) 0.94842(9) 0.0451 1.0000 Uani .
C65 C 0.5651(2) 0.74359(17) 0.95486(14) 0.0509 1.0000 Uani .
C66 C 0.5981(2) 0.80601(19) 0.87477(16) 0.0571 1.0000 Uani .
H71 H -0.1477 0.7849 0.9830 0.0270 1.0000 Uiso R
H81 H -0.1321 0.9517 0.9293 0.0301 1.0000 Uiso R
H91 H 0.0239 1.0418 0.8487 0.0300 1.0000 Uiso R
H101 H 0.1604 0.9624 0.8270 0.0264 1.0000 Uiso R
H151 H 0.2992 0.9078 0.8200 0.0339 1.0000 Uiso R
H152 H 0.3489 0.8193 0.8518 0.0339 1.0000 Uiso R
H161 H 0.4258 0.9769 0.9344 0.0672 1.0000 Uiso R
H162 H 0.3064 0.9651 0.9675 0.0674 1.0000 Uiso R
H163 H 0.3650 0.8823 0.9937 0.0676 1.0000 Uiso R
H191 H 0.5494 0.6350 0.7272 0.0305 1.0000 Uiso R
H201 H 0.6185 0.5776 0.6029 0.0379 1.0000 Uiso R
H211 H 0.5358 0.4026 0.5489 0.0398 1.0000 Uiso R
H221 H 0.3844 0.2894 0.6172 0.0320 1.0000 Uiso R
H271 H 0.1800 0.1605 0.7546 0.0325 1.0000 Uiso R
H272 H 0.2649 0.1835 0.6827 0.0350 1.0000 Uiso R
H281 H 0.3338 0.0916 0.7840 0.1183 1.0000 Uiso R
H282 H 0.3144 0.1630 0.8601 0.1195 1.0000 Uiso R
H283 H 0.4064 0.2113 0.7990 0.1194 1.0000 Uiso R
H311 H -0.1780 0.0139 0.7683 0.0339 1.0000 Uiso R
H321 H -0.3450 -0.0370 0.6846 0.0426 1.0000 Uiso R
H331 H -0.4580 0.0692 0.6818 0.0475 1.0000 Uiso R
H341 H -0.4090 0.2281 0.7641 0.0396 1.0000 Uiso R
H391 H -0.3126 0.3880 0.9537 0.0306 1.0000 Uiso R
H392 H -0.3974 0.3047 0.8932 0.0319 1.0000 Uiso R
H401 H -0.3924 0.4737 0.8479 0.0620 1.0000 Uiso R
H402 H -0.2619 0.5065 0.8346 0.0597 1.0000 Uiso R
H403 H -0.3489 0.4207 0.7718 0.0591 1.0000 Uiso R
H451 H -0.0988 0.6104 0.5430 0.0287 1.0000 Uiso R
H461 H -0.1951 0.7114 0.4715 0.0336 1.0000 Uiso R
H481 H -0.2365 0.8390 0.7007 0.0330 1.0000 Uiso R
H491 H -0.1389 0.7378 0.7726 0.0297 1.0000 Uiso R
H521 H -0.3922 0.9525 0.4727 0.0435 1.0000 Uiso R
H531 H -0.3362 1.0917 0.3751 0.0520 1.0000 Uiso R
H541 H -0.1559 1.1458 0.3274 0.0448 1.0000 Uiso R
H551 H -0.0311 1.0577 0.3788 0.0401 1.0000 Uiso R
H561 H -0.0884 0.9178 0.4769 0.0342 1.0000 Uiso R
H581 H 0.3369 0.6696 0.6971 0.0416 1.0000 Uiso R
H582 H 0.2257 0.6964 0.6665 0.0425 1.0000 Uiso R
H591 H 0.3257 0.6748 0.5448 0.0928 1.0000 Uiso R
H592 H 0.3148 0.5601 0.5737 0.0923 1.0000 Uiso R
H593 H 0.2072 0.5871 0.5403 0.0918 1.0000 Uiso R
H611 H -0.0094 0.2055 0.6785 0.0373 1.0000 Uiso R
H612 H 0.0580 0.3141 0.6311 0.0384 1.0000 Uiso R
H621 H -0.0922 0.2071 0.5381 0.0718 1.0000 Uiso R
H622 H -0.1771 0.2171 0.6072 0.0708 1.0000 Uiso R
H623 H -0.1060 0.3154 0.5615 0.0719 1.0000 Uiso R
H651 H 0.6250 0.7790 1.0011 0.0623 1.0000 Uiso R
H652 H 0.4911 0.7492 0.9745 0.0629 1.0000 Uiso R
H661 H 0.6056 0.8823 0.8840 0.0822 1.0000 Uiso R
H662 H 0.6699 0.7973 0.8591 0.0835 1.0000 Uiso R
H663 H 0.5414 0.7793 0.8278 0.0823 1.0000 Uiso R
H3 H -0.0327 0.3910 0.7093 0.0370 1.0000 Uiso R
H5 H 0.2214 0.4235 1.0051 0.0384 1.0000 Uiso R
H8 H 0.1390 0.5412 0.7007 0.0361 1.0000 Uiso R
H27 H 0.3257 0.4188 0.9983 0.0393 1.0000 Uiso R
H43 H 0.5117 0.6052 0.9121 0.0682 1.0000 Uiso R
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'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 '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
O38 2_567 Mn1 Mn1 2_567 37.46(2) yes
O38 2_567 Mn1 Mn2 . 81.65(2) yes
Mn1 2_567 Mn1 Mn2 . 100.832(9) yes
O38 2_567 Mn1 O4 . 85.45(4) yes
Mn1 2_567 Mn1 O4 . 86.72(3) yes
Mn2 . Mn1 O4 . 29.76(3) yes
O38 2_567 Mn1 O5 . 83.38(3) yes
Mn1 2_567 Mn1 O5 . 85.64(3) yes
Mn2 . Mn1 O5 . 145.01(3) yes
O4 . Mn1 O5 . 168.65(4) yes
O38 2_567 Mn1 N13 . 87.89(4) yes
Mn1 2_567 Mn1 N13 . 125.35(3) yes
Mn2 . Mn1 N13 . 59.16(3) yes
O4 . Mn1 N13 . 88.69(4) yes
O5 . Mn1 N13 . 88.91(4) yes
O38 2_567 Mn1 O38 . 85.70(4) yes
Mn1 2_567 Mn1 O38 . 48.25(3) yes
Mn2 . Mn1 O38 . 119.10(3) yes
O4 . Mn1 O38 . 90.21(4) yes
O5 . Mn1 O38 . 90.95(4) yes
O38 2_567 Mn1 O41 . 174.58(4) yes
Mn1 2_567 Mn1 O41 . 141.44(3) yes
Mn2 . Mn1 O41 . 103.38(3) yes
O4 . Mn1 O41 . 99.93(4) yes
O5 . Mn1 O41 . 91.27(4) yes
N13 . Mn1 O38 . 173.57(4) yes
N13 . Mn1 O41 . 92.93(4) yes
O38 . Mn1 O41 . 93.50(4) yes
Mn1 . Mn2 Mn3 . 60.361(6) yes
Mn1 . Mn2 O4 . 29.69(3) yes
Mn3 . Mn2 O4 . 30.77(3) yes
Mn1 . Mn2 O14 . 61.53(3) yes
Mn3 . Mn2 O14 . 121.32(3) yes
O4 . Mn2 O14 . 91.12(4) yes
Mn1 . Mn2 O17 . 152.92(3) yes
Mn3 . Mn2 O17 . 146.64(3) yes
O4 . Mn2 O17 . 177.39(4) yes
O14 . Mn2 O17 . 91.48(4) yes
Mn1 . Mn2 N25 . 118.26(3) yes
Mn3 . Mn2 N25 . 58.37(3) yes
O4 . Mn2 N25 . 88.64(4) yes
O14 . Mn2 N25 . 179.28(4) yes
O17 . Mn2 N25 . 88.76(4) yes
Mn1 . Mn2 O57 . 88.48(3) yes
Mn3 . Mn2 O57 . 95.21(3) yes
O4 . Mn2 O57 . 90.34(4) yes
O14 . Mn2 O57 . 90.73(4) yes
O17 . Mn2 O57 . 89.82(4) yes
Mn1 . Mn2 O63 . 94.11(3) yes
Mn3 . Mn2 O63 . 80.70(3) yes
O4 . Mn2 O63 . 88.83(4) yes
O14 . Mn2 O63 . 96.01(4) yes
O17 . Mn2 O63 . 90.71(4) yes
N25 . Mn2 O57 . 89.94(4) yes
N25 . Mn2 O63 . 83.31(4) yes
O57 . Mn2 O63 . 173.22(4) yes
O5 2_567 Mn3 Mn2 . 93.90(2) yes
O5 2_567 Mn3 O4 . 86.47(4) yes
Mn2 . Mn3 O4 . 30.60(3) yes
O5 2_567 Mn3 O26 . 99.16(4) yes
Mn2 . Mn3 O26 . 61.89(3) yes
O4 . Mn3 O26 . 92.37(4) yes
O5 2_567 Mn3 O29 . 93.64(4) yes
Mn2 . Mn3 O29 . 153.13(3) yes
O4 . Mn3 O29 . 176.12(4) yes
O26 . Mn3 O29 . 91.44(4) yes
O5 2_567 Mn3 N37 . 79.77(4) yes
Mn2 . Mn3 N37 . 118.37(3) yes
O4 . Mn3 N37 . 87.84(4) yes
O26 . Mn3 N37 . 178.90(4) yes
O29 . Mn3 N37 . 88.36(4) yes
O5 2_567 Mn3 O60 . 167.58(3) yes
Mn2 . Mn3 O60 . 88.22(3) yes
O4 . Mn3 O60 . 89.20(4) yes
O26 . Mn3 O60 . 92.64(4) yes
O29 . Mn3 O60 . 89.91(4) yes
N37 . Mn3 O60 . 88.45(4) yes
Mn3 . O4 Mn2 . 118.64(5) yes
Mn3 . O4 Mn1 . 120.53(5) yes
Mn2 . O4 Mn1 . 120.56(5) yes
Mn3 2_567 O5 Mn1 . 119.37(4) yes
Mn3 2_567 O5 C6 . 113.21(7) yes
Mn1 . O5 C6 . 119.46(8) yes
O5 . C6 C7 . 117.72(12) yes
O5 . C6 C11 . 122.41(12) yes
C7 . C6 C11 . 119.83(12) yes
C6 . C7 C8 . 120.96(13) yes
C6 . C7 H71 . 119.7 no
C8 . C7 H71 . 119.3 no
C7 . C8 C9 . 120.08(13) yes
C7 . C8 H81 . 119.8 no
C9 . C8 H81 . 120.1 no
C8 . C9 C10 . 119.34(13) yes
C8 . C9 H91 . 120.6 no
C10 . C9 H91 . 120.0 no
C9 . C10 C11 . 122.38(14) yes
C9 . C10 H101 . 119.1 no
C11 . C10 H101 . 118.5 no
C6 . C11 C10 . 117.37(12) yes
C6 . C11 C12 . 123.22(12) yes
C10 . C11 C12 . 119.31(12) yes
C11 . C12 N13 . 119.99(12) yes
C11 . C12 C15 . 120.02(12) yes
N13 . C12 C15 . 119.93(12) yes
Mn1 . N13 C12 . 125.56(9) yes
Mn1 . N13 O14 . 116.87(8) yes
C12 . N13 O14 . 117.51(11) yes
N13 . O14 Mn2 . 116.20(7) yes
C12 . C15 C16 . 111.67(14) yes
C12 . C15 H151 . 110.8 no
C16 . C15 H151 . 108.2 no
C12 . C15 H152 . 108.2 no
C16 . C15 H152 . 108.5 no
H151 . C15 H152 . 109.4 no
C15 . C16 H161 . 108.9 no
C15 . C16 H162 . 110.7 no
H161 . C16 H162 . 109.7 no
C15 . C16 H163 . 110.0 no
H161 . C16 H163 . 108.7 no
H162 . C16 H163 . 108.9 no
Mn2 . O17 C18 . 122.59(8) yes
O17 . C18 C19 . 117.99(13) yes
O17 . C18 C23 . 122.97(12) yes
C19 . C18 C23 . 119.01(13) yes
C18 . C19 C20 . 121.38(15) yes
C18 . C19 H191 . 117.2 no
C20 . C19 H191 . 121.4 no
C19 . C20 C21 . 120.05(14) yes
C19 . C20 H201 . 120.3 no
C21 . C20 H201 . 119.6 no
C20 . C21 C22 . 119.57(14) yes
C20 . C21 H211 . 120.9 no
C22 . C21 H211 . 119.6 no
C21 . C22 C23 . 121.81(15) yes
C21 . C22 H221 . 119.1 no
C23 . C22 H221 . 119.1 no
C18 . C23 C22 . 118.17(13) yes
C18 . C23 C24 . 122.71(12) yes
C22 . C23 C24 . 119.11(13) yes
C23 . C24 N25 . 119.44(12) yes
C23 . C24 C27 . 120.22(12) yes
N25 . C24 C27 . 120.26(12) yes
Mn2 . N25 C24 . 127.90(9) yes
Mn2 . N25 O26 . 114.92(8) yes
C24 . N25 O26 . 116.41(11) yes
N25 . O26 Mn3 . 114.56(7) yes
C24 . C27 C28 . 109.95(15) yes
C24 . C27 H271 . 110.6 no
C28 . C27 H271 . 110.7 no
C24 . C27 H272 . 108.7 no
C28 . C27 H272 . 110.1 no
H271 . C27 H272 . 106.7 no
C27 . C28 H281 . 110.6 no
C27 . C28 H282 . 110.5 no
H281 . C28 H282 . 110.6 no
C27 . C28 H283 . 109.4 no
H281 . C28 H283 . 110.0 no
H282 . C28 H283 . 105.5 no
Mn3 . O29 C30 . 120.08(8) yes
O29 . C30 C31 . 118.51(13) yes
O29 . C30 C35 . 123.09(12) yes
C31 . C30 C35 . 118.39(13) yes
C30 . C31 C32 . 121.41(14) yes
C30 . C31 H311 . 118.0 no
C32 . C31 H311 . 120.5 no
C31 . C32 C33 . 120.38(15) yes
C31 . C32 H321 . 121.0 no
C33 . C32 H321 . 118.6 no
C32 . C33 C34 . 119.13(15) yes
C32 . C33 H331 . 119.1 no
C34 . C33 H331 . 121.7 no
C33 . C34 C35 . 122.04(15) yes
C33 . C34 H341 . 119.1 no
C35 . C34 H341 . 118.8 no
C30 . C35 C34 . 118.63(13) yes
C30 . C35 C36 . 122.12(12) yes
C34 . C35 C36 . 119.24(13) yes
C35 . C36 N37 . 118.47(12) yes
C35 . C36 C39 . 120.04(12) yes
N37 . C36 C39 . 121.47(12) yes
Mn3 . N37 C36 . 127.54(9) yes
Mn3 . N37 O38 . 114.89(8) yes
C36 . N37 O38 . 117.49(11) yes
N37 . O38 Mn1 2_567 111.55(7) yes
N37 . O38 Mn1 . 112.32(7) yes
Mn1 2_567 O38 Mn1 . 94.30(4) yes
C36 . C39 C40 . 111.19(13) yes
C36 . C39 H391 . 110.0 no
C40 . C39 H391 . 110.1 no
C36 . C39 H392 . 111.2 no
C40 . C39 H392 . 109.2 no
H391 . C39 H392 . 105.0 no
C39 . C40 H401 . 109.1 no
C39 . C40 H402 . 109.7 no
H401 . C40 H402 . 110.0 no
C39 . C40 H403 . 111.0 no
H401 . C40 H403 . 107.7 no
H402 . C40 H403 . 109.4 no
Mn1 . O41 C42 . 145.85(10) yes
O41 . C42 O43 . 125.64(13) yes
O41 . C42 C44 . 116.15(12) yes
O43 . C42 C44 . 118.21(12) yes
C42 . C44 C45 . 120.71(12) yes
C42 . C44 C49 . 119.69(12) yes
C45 . C44 C49 . 119.59(13) yes
C44 . C45 C46 . 120.41(13) yes
C44 . C45 H451 . 119.3 no
C46 . C45 H451 . 120.3 no
C45 . C46 C47 . 119.15(13) yes
C45 . C46 H461 . 119.6 no
C47 . C46 H461 . 121.2 no
C46 . C47 C48 . 121.14(13) yes
C46 . C47 O50 . 121.88(13) yes
C48 . C47 O50 . 116.67(13) yes
C47 . C48 C49 . 119.52(14) yes
C47 . C48 H481 . 120.6 no
C49 . C48 H481 . 119.8 no
C44 . C49 C48 . 120.17(13) yes
C44 . C49 H491 . 118.5 no
C48 . C49 H491 . 121.3 no
C47 . O50 C51 . 120.31(12) yes
O50 . C51 C52 . 114.54(15) yes
O50 . C51 C56 . 124.90(13) yes
C52 . C51 C56 . 120.56(15) yes
C51 . C52 C53 . 119.29(17) yes
C51 . C52 H521 . 117.5 no
C53 . C52 H521 . 123.1 no
C52 . C53 C54 . 120.91(16) yes
C52 . C53 H531 . 118.9 no
C54 . C53 H531 . 120.2 no
C53 . C54 C55 . 119.28(16) yes
C53 . C54 H541 . 119.3 no
C55 . C54 H541 . 121.4 no
C54 . C55 C56 . 120.80(17) yes
C54 . C55 H551 . 120.2 no
C56 . C55 H551 . 119.0 no
C55 . C56 C51 . 119.16(15) yes
C55 . C56 H561 . 120.6 no
C51 . C56 H561 . 120.3 no
Mn2 . O57 C58 . 125.66(10) yes
Mn2 . O57 H8 . 114.8 no
C58 . O57 H8 . 107.6 no
O57 . C58 C59 . 110.71(16) yes
O57 . C58 H581 . 106.7 no
C59 . C58 H581 . 111.0 no
O57 . C58 H582 . 109.5 no
C59 . C58 H582 . 109.6 no
H581 . C58 H582 . 109.2 no
C58 . C59 H591 . 109.2 no
C58 . C59 H592 . 107.3 no
H591 . C59 H592 . 108.6 no
C58 . C59 H593 . 111.4 no
H591 . C59 H593 . 110.2 no
H592 . C59 H593 . 110.1 no
Mn3 . O60 C61 . 126.73(9) yes
Mn3 . O60 H3 . 118.1 no
C61 . O60 H3 . 109.3 no
O60 . C61 C62 . 112.06(14) yes
O60 . C61 H611 . 108.4 no
C62 . C61 H611 . 109.6 no
O60 . C61 H612 . 108.0 no
C62 . C61 H612 . 110.2 no
H611 . C61 H612 . 108.4 no
C61 . C62 H621 . 111.3 no
C61 . C62 H622 . 111.3 no
H621 . C62 H622 . 108.6 no
C61 . C62 H623 . 108.5 no
H621 . C62 H623 . 108.8 no
H622 . C62 H623 . 108.3 no
Mn2 . O63 H5 . 111.5 no
Mn2 . O63 H27 . 136.0 no
H5 . O63 H27 . 111.6 no
C65 . O64 H43 . 107.4 no
O64 . C65 C66 . 114.85(18) yes
O64 . C65 H651 . 106.8 no
C66 . C65 H651 . 105.7 no
O64 . C65 H652 . 110.9 no
C66 . C65 H652 . 110.1 no
H651 . C65 H652 . 108.2 no
C65 . C66 H661 . 111.8 no
C65 . C66 H662 . 106.1 no
H661 . C66 H662 . 111.0 no
C65 . C66 H663 . 110.5 no
H661 . C66 H663 . 106.6 no
H662 . C66 H663 . 110.8 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 O38 2_567 2.4039(9) yes
Mn1 Mn1 2_567 3.2133(4) yes
Mn1 Mn2 . 3.2599(3) yes
Mn1 O4 . 1.8748(9) yes
Mn1 O5 . 1.9096(9) yes
Mn1 N13 . 1.9999(11) yes
Mn1 O38 . 1.9598(9) yes
Mn1 O41 . 2.1180(10) yes
Mn2 Mn3 . 3.2399(3) yes
Mn2 O4 . 1.8790(9) yes
Mn2 O14 . 1.9311(10) yes
Mn2 O17 . 1.8823(9) yes
Mn2 N25 . 2.0208(11) yes
Mn2 O57 . 2.2416(10) yes
Mn2 O63 . 2.2450(10) yes
Mn3 O5 2_567 2.4169(9) yes
Mn3 O4 . 1.8883(9) yes
Mn3 O26 . 1.9088(9) yes
Mn3 O29 . 1.8712(10) yes
Mn3 N37 . 1.9855(11) yes
Mn3 O60 . 2.2253(10) yes
O5 C6 . 1.3512(15) yes
C6 C7 . 1.4022(18) yes
C6 C11 . 1.4132(19) yes
C7 C8 . 1.3802(19) yes
C7 H71 . 0.917 no
C8 C9 . 1.392(2) yes
C8 H81 . 0.944 no
C9 C10 . 1.379(2) yes
C9 H91 . 0.948 no
C10 C11 . 1.4099(18) yes
C10 H101 . 0.933 no
C11 C12 . 1.4736(19) yes
C12 N13 . 1.3027(17) yes
C12 C15 . 1.5051(19) yes
N13 O14 . 1.3702(14) yes
C15 C16 . 1.520(3) yes
C15 H151 . 0.965 no
C15 H152 . 0.942 no
C16 H161 . 0.967 no
C16 H162 . 0.945 no
C16 H163 . 0.949 no
O17 C18 . 1.3406(16) yes
C18 C19 . 1.4036(19) yes
C18 C23 . 1.412(2) yes
C19 C20 . 1.378(2) yes
C19 H191 . 0.936 no
C20 C21 . 1.389(2) yes
C20 H201 . 0.939 no
C21 C22 . 1.378(2) yes
C21 H211 . 0.950 no
C22 C23 . 1.4103(19) yes
C22 H221 . 0.945 no
C23 C24 . 1.4735(19) yes
C24 N25 . 1.2980(17) yes
C24 C27 . 1.4994(19) yes
N25 O26 . 1.3744(14) yes
C27 C28 . 1.496(3) yes
C27 H271 . 0.939 no
C27 H272 . 0.963 no
C28 H281 . 0.965 no
C28 H282 . 0.939 no
C28 H283 . 0.943 no
O29 C30 . 1.3308(16) yes
C30 C31 . 1.4081(19) yes
C30 C35 . 1.4137(19) yes
C31 C32 . 1.377(2) yes
C31 H311 . 0.921 no
C32 C33 . 1.389(2) yes
C32 H321 . 0.929 no
C33 C34 . 1.378(2) yes
C33 H331 . 0.924 no
C34 C35 . 1.404(2) yes
C34 H341 . 0.963 no
C35 C36 . 1.4733(19) yes
C36 N37 . 1.2968(17) yes
C36 C39 . 1.5008(19) yes
N37 O38 . 1.3979(13) yes
C39 C40 . 1.521(2) yes
C39 H391 . 0.974 no
C39 H392 . 0.967 no
C40 H401 . 0.955 no
C40 H402 . 0.976 no
C40 H403 . 0.973 no
O41 C42 . 1.2585(17) yes
C42 O43 . 1.2602(17) yes
C42 C44 . 1.5065(18) yes
C44 C45 . 1.3927(19) yes
C44 C49 . 1.390(2) yes
C45 C46 . 1.388(2) yes
C45 H451 . 0.935 no
C46 C47 . 1.386(2) yes
C46 H461 . 0.918 no
C47 C48 . 1.380(2) yes
C47 O50 . 1.3984(17) yes
C48 C49 . 1.389(2) yes
C48 H481 . 0.917 no
C49 H491 . 0.929 no
O50 C51 . 1.3819(18) yes
C51 C52 . 1.392(2) yes
C51 C56 . 1.381(2) yes
C52 C53 . 1.384(2) yes
C52 H521 . 0.897 no
C53 C54 . 1.382(3) yes
C53 H531 . 0.916 no
C54 C55 . 1.382(3) yes
C54 H541 . 0.937 no
C55 C56 . 1.395(2) yes
C55 H551 . 0.936 no
C56 H561 . 0.950 no
O57 C58 . 1.4309(18) yes
O57 H8 . 0.764 no
C58 C59 . 1.504(3) yes
C58 H581 . 0.976 no
C58 H582 . 0.988 no
C59 H591 . 0.947 no
C59 H592 . 0.949 no
C59 H593 . 0.968 no
O60 C61 . 1.4294(17) yes
O60 H3 . 0.754 no
C61 C62 . 1.493(2) yes
C61 H611 . 0.998 no
C61 H612 . 0.983 no
C62 H621 . 0.972 no
C62 H622 . 0.956 no
C62 H623 . 0.911 no
O63 H5 . 0.798 no
O63 H27 . 0.822 no
O64 C65 . 1.418(2) yes
O64 H43 . 0.819 no
C65 C66 . 1.477(3) yes
C65 H651 . 1.010 no
C65 H652 . 1.012 no
C66 H661 . 0.988 no
C66 H662 . 0.984 no
C66 H663 . 0.974 no
