#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014921.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_7014921
loop_
_publ_author_name
'Kotzabasaki, Vasiliki'
'Inglis, Ross'
'Siczek, Milosz'
'Lis, Tadeusz'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Hexametallic manganese clusters with bulky derivatised
 salicylaldoximes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1699
_journal_paper_doi               10.1039/c0dt01273d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis, RI1308'
_chemical_formula_moiety         'C104 H100 Mn6 N6 O22'
_chemical_formula_sum            'C104 H100 Mn6 N6 O22'
_chemical_formula_weight         2115.53
_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             08-08-04
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                116.3910(10)
_cell_angle_beta                 90.639(2)
_cell_angle_gamma                117.4650(10)
_cell_formula_units_Z            1
_cell_length_a                   13.8863(4)
_cell_length_b                   14.4013(4)
_cell_length_c                   15.7519(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2409.38(13)
_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 0.891
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31740
_diffrn_reflns_theta_full        27.504
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         1.976
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_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            'dark brown'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_recrystallization_method
;
Diffusion of Et₂O into MeCN/MeOH solution.
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.98
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000551
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1652
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1652
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9837
_reflns_number_total             13171
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      133.58
_oxford_refine_ls_r_factor_ref   0.0962
_oxford_refine_ls_scale          0.3835(4)
_oxford_reflns_number_all        13140
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8125 in P-1'
_cod_data_source_file            C0DT01273D.TXT
_cod_data_source_block           EB8125
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7014921
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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.89405(5) 0.93192(5) 0.53298(4) 0.0147 1.0000 Uani . . . . . . .
Mn2 Mn 0.78258(5) 0.66228(5) 0.34366(4) 0.0169 1.0000 Uani . . . . . . .
Mn3 Mn 1.03891(5) 0.79901(5) 0.47639(4) 0.0162 1.0000 Uani . . . . . . .
O4 O 0.9021(2) 0.7931(2) 0.45284(19) 0.0160 1.0000 Uani . . . . . . .
O5 O 0.8837(2) 1.0734(2) 0.5900(2) 0.0181 1.0000 Uani . . . . . . .
C6 C 0.8004(3) 1.0719(4) 0.6325(3) 0.0197 1.0000 Uani . . . . . . .
C7 C 0.8264(4) 1.1766(4) 0.7214(3) 0.0243 1.0000 Uani . . . . . . .
C8 C 0.7443(4) 1.1819(4) 0.7686(3) 0.0271 1.0000 Uani . . . . . . .
C9 C 0.6337(4) 1.0829(4) 0.7285(4) 0.0301 1.0000 Uani . . . . . . .
C10 C 0.6070(3) 0.9802(4) 0.6408(3) 0.0230 1.0000 Uani . . . . . . .
C11 C 0.6892(3) 0.9720(4) 0.5898(3) 0.0187 1.0000 Uani . . . . . . .
C12 C 0.6545(3) 0.8607(3) 0.4962(3) 0.0177 1.0000 Uani . . . . . . .
N13 N 0.7305(3) 0.8366(3) 0.4633(2) 0.0185 1.0000 Uani . . . . . . .
O14 O 0.6960(2) 0.7382(3) 0.3714(2) 0.0221 1.0000 Uani . . . . . . .
C15 C 0.5335(3) 0.7751(4) 0.4423(3) 0.0227 1.0000 Uani . . . . . . .
C16 C 0.4687(4) 0.8140(5) 0.4179(4) 0.0361 1.0000 Uani . . . . . . .
C17 C 0.3531(4) 0.7357(7) 0.3762(4) 0.0486 1.0000 Uani . . . . . . .
C18 C 0.3015(4) 0.6205(6) 0.3593(4) 0.0492 1.0000 Uani . . . . . . .
C19 C 0.3654(5) 0.5799(5) 0.3819(5) 0.0486 1.0000 Uani . . . . . . .
C20 C 0.4811(4) 0.6566(4) 0.4236(4) 0.0359 1.0000 Uani . . . . . . .
O21 O 0.6735(3) 0.5445(3) 0.2251(2) 0.0258 1.0000 Uani . . . . . . .
C22 C 0.6642(3) 0.4490(4) 0.1478(3) 0.0223 1.0000 Uani . . . . . . .
C23 C 0.5667(4) 0.3762(4) 0.0682(3) 0.0247 1.0000 Uani . . . . . . .
C24 C 0.5482(4) 0.2709(4) -0.0118(3) 0.0316 1.0000 Uani . . . . . . .
C25 C 0.6259(4) 0.2350(5) -0.0160(4) 0.0371 1.0000 Uani . . . . . . .
C26 C 0.7239(4) 0.3082(4) 0.0584(3) 0.0352 1.0000 Uani . . . . . . .
C27 C 0.7471(4) 0.4178(4) 0.1410(3) 0.0267 1.0000 Uani . . . . . . .
C28 C 0.8555(3) 0.4935(4) 0.2147(3) 0.0216 1.0000 Uani . . . . . . .
N29 N 0.8810(3) 0.5923(3) 0.2960(2) 0.0191 1.0000 Uani . . . . . . .
O30 O 0.9861(2) 0.6507(2) 0.35634(19) 0.0198 1.0000 Uani . . . . . . .
C31 C 0.9403(4) 0.4554(4) 0.1933(3) 0.0262 1.0000 Uani . . . . . . .
C32 C 1.0095(4) 0.4890(4) 0.1367(3) 0.0324 1.0000 Uani . . . . . . .
C33 C 1.0820(4) 0.4456(5) 0.1090(4) 0.0375 1.0000 Uani . . . . . . .
C34 C 1.0835(4) 0.3682(5) 0.1369(4) 0.0389 1.0000 Uani . . . . . . .
C35 C 1.0144(4) 0.3342(5) 0.1933(4) 0.0365 1.0000 Uani . . . . . . .
C36 C 0.9431(4) 0.3791(4) 0.2224(3) 0.0299 1.0000 Uani . . . . . . .
O37 O 1.1747(2) 0.8096(3) 0.5084(2) 0.0218 1.0000 Uani . . . . . . .
C38 C 1.2247(3) 0.8475(4) 0.5999(3) 0.0198 1.0000 Uani . . . . . . .
C39 C 1.2817(4) 0.7930(4) 0.6115(3) 0.0274 1.0000 Uani . . . . . . .
C40 C 1.3346(4) 0.8265(4) 0.7030(4) 0.0310 1.0000 Uani . . . . . . .
C41 C 1.3312(4) 0.9155(4) 0.7873(3) 0.0291 1.0000 Uani . . . . . . .
C42 C 1.2782(4) 0.9720(4) 0.7786(3) 0.0244 1.0000 Uani . . . . . . .
C43 C 1.2249(3) 0.9412(3) 0.6850(3) 0.0177 1.0000 Uani . . . . . . .
C44 C 1.1720(3) 1.0065(3) 0.6796(3) 0.0166 1.0000 Uani . . . . . . .
N45 N 1.0972(3) 0.9578(3) 0.5994(2) 0.0177 1.0000 Uani . . . . . . .
O46 O 1.0577(2) 1.0269(2) 0.59119(19) 0.0159 1.0000 Uani . . . . . . .
C47 C 1.2037(4) 1.1267(4) 0.7654(3) 0.0228 1.0000 Uani . . . . . . .
C48 C 1.3164(4) 1.2191(4) 0.8101(3) 0.0243 1.0000 Uani . . . . . . .
C49 C 1.3443(4) 1.3289(4) 0.8928(3) 0.0324 1.0000 Uani . . . . . . .
C50 C 1.2620(5) 1.3451(4) 0.9311(3) 0.0344 1.0000 Uani . . . . . . .
C51 C 1.1500(5) 1.2542(5) 0.8875(3) 0.0349 1.0000 Uani . . . . . . .
C52 C 1.1207(4) 1.1452(4) 0.8043(3) 0.0269 1.0000 Uani . . . . . . .
O53 O 0.8645(2) 0.9061(3) 0.6533(2) 0.0210 1.0000 Uani . . . . . . .
C54 C 0.8112(3) 0.8241(4) 0.6726(3) 0.0207 1.0000 Uani . . . . . . .
O55 O 0.7821(3) 0.7139(3) 0.6186(2) 0.0284 1.0000 Uani . . . . . . .
C56 C 0.7821(3) 0.8596(4) 0.7714(3) 0.0184 1.0000 Uani . . . . . . .
C57 C 0.8511(4) 0.8465(4) 0.8376(3) 0.0267 1.0000 Uani . . . . . . .
C58 C 0.8226(4) 0.8798(5) 0.9373(3) 0.0306 1.0000 Uani . . . . . . .
C59 C 0.6559(4) 0.7743(4) 0.7555(3) 0.0270 1.0000 Uani . . . . . . .
C60 C 0.6264(4) 0.8060(5) 0.8546(3) 0.0306 1.0000 Uani . . . . . . .
C61 C 0.6976(4) 0.7933(5) 0.9187(4) 0.0328 1.0000 Uani . . . . . . .
C62 C 0.8078(4) 0.9906(4) 0.8235(3) 0.0262 1.0000 Uani . . . . . . .
C63 C 0.7794(4) 1.0231(4) 0.9229(3) 0.0330 1.0000 Uani . . . . . . .
C64 C 0.6532(4) 0.9373(5) 0.9055(4) 0.0369 1.0000 Uani . . . . . . .
C65 C 0.8489(4) 1.0106(5) 0.9884(3) 0.0380 1.0000 Uani . . . . . . .
O66 O 0.7163(3) 0.5727(3) 0.4260(2) 0.0289 1.0000 Uani . . . . . . .
C67 C 0.6177(5) 0.4592(5) 0.3945(4) 0.0470 1.0000 Uani . . . . . . .
O68 O 0.9704(3) 0.7125(3) 0.5684(2) 0.0242 1.0000 Uani . . . . . . .
C69 C 0.9506(5) 0.5944(4) 0.5368(4) 0.0340 1.0000 Uani . . . . . . .
H71 H 0.8997 1.2425 0.7480 0.0250 1.0000 Uiso R . . . . . .
H81 H 0.7620 1.2523 0.8276 0.0304 1.0000 Uiso R . . . . . .
H91 H 0.5778 1.0852 0.7604 0.0370 1.0000 Uiso R . . . . . .
H101 H 0.5328 0.9133 0.6150 0.0270 1.0000 Uiso R . . . . . .
H161 H 0.5036 0.8920 0.4281 0.0448 1.0000 Uiso R . . . . . .
H171 H 0.3103 0.7621 0.3606 0.0621 1.0000 Uiso R . . . . . .
H181 H 0.2244 0.5704 0.3332 0.0442 1.0000 Uiso R . . . . . .
H191 H 0.3307 0.5020 0.3706 0.0448 1.0000 Uiso R . . . . . .
H201 H 0.5235 0.6290 0.4397 0.0405 1.0000 Uiso R . . . . . .
H231 H 0.5129 0.3984 0.0711 0.0251 1.0000 Uiso R . . . . . .
H241 H 0.4821 0.2237 -0.0631 0.0275 1.0000 Uiso R . . . . . .
H251 H 0.6114 0.1614 -0.0698 0.0332 1.0000 Uiso R . . . . . .
H261 H 0.7762 0.2847 0.0542 0.0341 1.0000 Uiso R . . . . . .
H321 H 1.0079 0.5405 0.1174 0.0329 1.0000 Uiso R . . . . . .
H331 H 1.1281 0.4694 0.0728 0.0407 1.0000 Uiso R . . . . . .
H341 H 1.1315 0.3397 0.1182 0.0402 1.0000 Uiso R . . . . . .
H351 H 1.0140 0.2810 0.2113 0.0407 1.0000 Uiso R . . . . . .
H361 H 0.8963 0.3557 0.2589 0.0331 1.0000 Uiso R . . . . . .
H391 H 1.2832 0.7329 0.5556 0.0319 1.0000 Uiso R . . . . . .
H401 H 1.3726 0.7896 0.7095 0.0391 1.0000 Uiso R . . . . . .
H411 H 1.3645 0.9352 0.8493 0.0339 1.0000 Uiso R . . . . . .
H421 H 1.2761 1.0311 0.8350 0.0260 1.0000 Uiso R . . . . . .
H481 H 1.3726 1.2079 0.7842 0.0257 1.0000 Uiso R . . . . . .
H491 H 1.4194 1.3908 0.9214 0.0320 1.0000 Uiso R . . . . . .
H501 H 1.2828 1.4190 0.9878 0.0360 1.0000 Uiso R . . . . . .
H511 H 1.0937 1.2659 0.9138 0.0397 1.0000 Uiso R . . . . . .
H521 H 1.0447 1.0837 0.7744 0.0293 1.0000 Uiso R . . . . . .
H571 H 0.9302 0.9013 0.8473 0.0322 1.0000 Uiso R . . . . . .
H572 H 0.8336 0.7626 0.8041 0.0318 1.0000 Uiso R . . . . . .
H581 H 0.8670 0.8727 0.9795 0.0357 1.0000 Uiso R . . . . . .
H591 H 0.6404 0.6927 0.7241 0.0278 1.0000 Uiso R . . . . . .
H592 H 0.6114 0.7800 0.7127 0.0283 1.0000 Uiso R . . . . . .
H601 H 0.5454 0.7497 0.8425 0.0320 1.0000 Uiso R . . . . . .
H611 H 0.6783 0.8119 0.9807 0.0381 1.0000 Uiso R . . . . . .
H612 H 0.6812 0.7096 0.8855 0.0380 1.0000 Uiso R . . . . . .
H622 H 0.8883 1.0448 0.8360 0.0313 1.0000 Uiso R . . . . . .
H621 H 0.7651 1.0000 0.7824 0.0308 1.0000 Uiso R . . . . . .
H631 H 0.7955 1.1071 0.9553 0.0369 1.0000 Uiso R . . . . . .
H642 H 0.6343 0.9576 0.9679 0.0450 1.0000 Uiso R . . . . . .
H641 H 0.6095 0.9470 0.8650 0.0446 1.0000 Uiso R . . . . . .
H651 H 0.9281 1.0650 0.9988 0.0341 1.0000 Uiso R . . . . . .
H652 H 0.8315 1.0315 1.0513 0.0342 1.0000 Uiso R . . . . . .
H691 H 0.9243 0.5698 0.5830 0.0550 1.0000 Uiso R . . . . . .
H693 H 1.0193 0.5960 0.5303 0.0551 1.0000 Uiso R . . . . . .
H692 H 0.8956 0.5377 0.4741 0.0550 1.0000 Uiso R . . . . . .
H681 H 0.9149 0.7109 0.5834 0.0364 1.0000 Uiso R . . . . . .
H673 H 0.5899 0.4162 0.3253 0.0537 1.0000 Uiso R . . . . . .
H672 H 0.6364 0.4132 0.4130 0.0536 1.0000 Uiso R . . . . . .
H671 H 0.5612 0.4699 0.4249 0.0534 1.0000 Uiso R . . . . . .
H661 H 0.7356 0.6157 0.4850 0.0324 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'
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'
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'
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
O46 2_776 Mn1 . Mn1 2_776 37.76(6) yes
O46 2_776 Mn1 . Mn2 . 78.25(6) yes
Mn1 2_776 Mn1 . Mn2 . 98.47(3) yes
O46 2_776 Mn1 . Mn3 . 85.26(6) yes
Mn1 2_776 Mn1 . Mn3 . 68.38(2) yes
Mn2 . Mn1 . Mn3 . 60.393(17) yes
O46 2_776 Mn1 . O4 . 82.71(11) yes
Mn1 2_776 Mn1 . O4 . 84.73(9) yes
Mn2 . Mn1 . O4 . 30.05(8) yes
Mn3 . Mn1 . O4 . 30.50(8) yes
O46 2_776 Mn1 . O5 . 86.24(11) yes
Mn1 2_776 Mn1 . O5 . 88.76(9) yes
Mn2 . Mn1 . O5 . 143.00(9) yes
Mn3 . Mn1 . O5 . 151.77(9) yes
O4 . Mn1 . O5 . 168.37(12) yes
O46 2_776 Mn1 . N13 . 91.08(12) yes
Mn1 2_776 Mn1 . N13 . 128.84(11) yes
Mn2 . Mn1 . N13 . 59.56(9) yes
Mn3 . Mn1 . N13 . 119.27(9) yes
O4 . Mn1 . N13 . 88.87(12) yes
O46 2_776 Mn1 . O46 . 83.82(11) yes
Mn1 2_776 Mn1 . O46 . 46.05(8) yes
Mn2 . Mn1 . O46 . 118.59(8) yes
Mn3 . Mn1 . O46 . 59.94(7) yes
O4 . Mn1 . O46 . 90.00(11) yes
O46 2_776 Mn1 . O53 . 175.07(10) yes
Mn1 2_776 Mn1 . O53 . 137.44(8) yes
Mn2 . Mn1 . O53 . 105.20(8) yes
Mn3 . Mn1 . O53 . 93.38(8) yes
O4 . Mn1 . O53 . 98.52(12) yes
O5 . Mn1 . N13 . 87.73(12) yes
O5 . Mn1 . O46 . 92.41(11) yes
N13 . Mn1 . O46 . 174.88(13) yes
O5 . Mn1 . O53 . 92.80(12) yes
N13 . Mn1 . O53 . 93.71(13) yes
O46 . Mn1 . O53 . 91.40(11) yes
Mn1 . Mn2 . O4 . 30.70(8) yes
Mn1 . Mn2 . O14 . 62.00(8) yes
O4 . Mn2 . O14 . 92.67(12) yes
Mn1 . Mn2 . O21 . 147.39(10) yes
O4 . Mn2 . O21 . 171.33(14) yes
O14 . Mn2 . O21 . 86.86(12) yes
Mn1 . Mn2 . N29 . 119.08(10) yes
O4 . Mn2 . N29 . 89.22(12) yes
O14 . Mn2 . N29 . 169.35(14) yes
O21 . Mn2 . N29 . 89.70(13) yes
Mn1 . Mn2 . O66 . 94.27(8) yes
O4 . Mn2 . O66 . 90.67(12) yes
O14 . Mn2 . O66 . 94.85(14) yes
O21 . Mn2 . O66 . 98.00(14) yes
N29 . Mn2 . O66 . 95.61(14) yes
O5 2_776 Mn3 . Mn1 . 80.17(7) yes
O5 2_776 Mn3 . O4 . 88.86(11) yes
Mn1 . Mn3 . O4 . 30.55(8) yes
O5 2_776 Mn3 . O30 . 96.25(11) yes
Mn1 . Mn3 . O30 . 121.33(9) yes
O4 . Mn3 . O30 . 91.45(11) yes
O5 2_776 Mn3 . O37 . 92.88(12) yes
Mn1 . Mn3 . O37 . 146.72(9) yes
O4 . Mn3 . O37 . 176.26(12) yes
O30 . Mn3 . O37 . 91.66(12) yes
O5 2_776 Mn3 . N45 . 81.50(12) yes
Mn1 . Mn3 . N45 . 58.66(10) yes
O4 . Mn3 . N45 . 88.79(12) yes
O30 . Mn3 . N45 . 177.73(14) yes
O37 . Mn3 . N45 . 88.19(13) yes
O5 2_776 Mn3 . O68 . 167.86(10) yes
Mn1 . Mn3 . O68 . 91.51(8) yes
O4 . Mn3 . O68 . 88.35(12) yes
O30 . Mn3 . O68 . 95.64(12) yes
O37 . Mn3 . O68 . 89.27(13) yes
N45 . Mn3 . O68 . 86.63(12) yes
Mn1 . O4 . Mn3 . 118.95(13) yes
Mn1 . O4 . Mn2 . 119.24(14) yes
Mn3 . O4 . Mn2 . 121.33(14) yes
Mn3 2_776 O5 . Mn1 . 115.98(13) yes
Mn3 2_776 O5 . C6 . 119.9(2) yes
Mn1 . O5 . C6 . 118.7(2) yes
O5 . C6 . C7 . 117.7(4) yes
O5 . C6 . C11 . 122.5(3) yes
C7 . C6 . C11 . 119.8(4) yes
C6 . C7 . C8 . 120.8(4) yes
C6 . C7 . H71 . 119.0 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 120.4(4) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 119.2 no
C8 . C9 . C10 . 119.3(4) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 121.8(4) yes
C9 . C10 . H101 . 118.8 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C6 . 117.9(3) yes
C10 . C11 . C12 . 118.9(4) yes
C6 . C11 . C12 . 123.2(4) yes
C11 . C12 . N13 . 119.3(3) yes
C11 . C12 . C15 . 119.8(3) yes
N13 . C12 . C15 . 120.9(3) yes
Mn1 . N13 . C12 . 126.2(3) yes
Mn1 . N13 . O14 . 116.5(2) yes
C12 . N13 . O14 . 117.2(3) yes
N13 . O14 . Mn2 . 117.2(2) yes
C12 . C15 . C16 . 121.0(4) yes
C12 . C15 . C20 . 119.8(4) yes
C16 . C15 . C20 . 118.9(4) yes
C15 . C16 . C17 . 120.3(5) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 120.8(6) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.1 no
C17 . C18 . C19 . 119.5(5) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 120.9 no
C18 . C19 . C20 . 120.6(6) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 119.7 no
C15 . C20 . C19 . 119.8(5) yes
C15 . C20 . H201 . 120.0 no
C19 . C20 . H201 . 120.1 no
Mn2 . O21 . C22 . 133.0(3) yes
O21 . C22 . C23 . 117.9(4) yes
O21 . C22 . C27 . 123.0(4) yes
C23 . C22 . C27 . 119.1(4) yes
C22 . C23 . C24 . 120.7(4) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.7 no
C24 . C25 . C26 . 119.4(4) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 120.6 no
C25 . C26 . C27 . 122.0(4) yes
C25 . C26 . H261 . 118.9 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C22 . 118.0(4) yes
C26 . C27 . C28 . 118.8(4) yes
C22 . C27 . C28 . 123.2(4) yes
C27 . C28 . N29 . 122.6(4) yes
C27 . C28 . C31 . 117.5(3) yes
N29 . C28 . C31 . 119.8(4) yes
Mn2 . N29 . C28 . 127.9(3) yes
Mn2 . N29 . O30 . 117.9(2) yes
C28 . N29 . O30 . 114.2(3) yes
N29 . O30 . Mn3 . 119.9(2) yes
C28 . C31 . C32 . 119.3(4) yes
C28 . C31 . C36 . 120.3(4) yes
C32 . C31 . C36 . 120.2(4) yes
C31 . C32 . C33 . 119.9(5) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 119.8(5) yes
C32 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 121.1 no
C33 . C34 . C35 . 120.5(5) yes
C33 . C34 . H341 . 119.3 no
C35 . C34 . H341 . 120.3 no
C34 . C35 . C36 . 119.9(5) yes
C34 . C35 . H351 . 120.9 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C31 . 119.8(5) yes
C35 . C36 . H361 . 120.1 no
C31 . C36 . H361 . 120.1 no
Mn3 . O37 . C38 . 122.6(2) yes
O37 . C38 . C39 . 118.0(4) yes
O37 . C38 . C43 . 123.2(4) yes
C39 . C38 . C43 . 118.8(4) yes
C38 . C39 . C40 . 121.4(4) yes
C38 . C39 . H391 . 118.8 no
C40 . C39 . H391 . 119.7 no
C39 . C40 . C41 . 120.0(4) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 119.5 no
C40 . C41 . C42 . 120.0(4) yes
C40 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 120.5 no
C41 . C42 . C43 . 121.3(4) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.1 no
C42 . C43 . C38 . 118.4(4) yes
C42 . C43 . C44 . 119.2(3) yes
C38 . C43 . C44 . 122.4(3) yes
C43 . C44 . N45 . 118.8(3) yes
C43 . C44 . C47 . 120.2(3) yes
N45 . C44 . C47 . 121.0(4) yes
Mn3 . N45 . C44 . 128.8(3) yes
Mn3 . N45 . O46 . 113.0(2) yes
C44 . N45 . O46 . 118.0(3) yes
Mn1 2_776 O46 . N45 . 112.2(2) yes
Mn1 2_776 O46 . Mn1 . 96.18(11) yes
N45 . O46 . Mn1 . 111.9(2) yes
C44 . C47 . C48 . 120.6(4) yes
C44 . C47 . C52 . 119.9(4) yes
C48 . C47 . C52 . 119.4(4) yes
C47 . C48 . C49 . 119.6(4) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 120.3(4) yes
C48 . C49 . H491 . 119.3 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 120.6(4) yes
C49 . C50 . H501 . 118.9 no
C51 . C50 . H501 . 120.5 no
C50 . C51 . C52 . 119.8(5) yes
C50 . C51 . H511 . 120.3 no
C52 . C51 . H511 . 119.8 no
C47 . C52 . C51 . 120.2(4) yes
C47 . C52 . H521 . 120.0 no
C51 . C52 . H521 . 119.8 no
Mn1 . O53 . C54 . 141.0(3) yes
O53 . C54 . O55 . 125.4(4) yes
O53 . C54 . C56 . 117.7(3) yes
O55 . C54 . C56 . 116.9(4) yes
C54 . C56 . C57 . 108.8(3) yes
C54 . C56 . C59 . 110.1(3) yes
C57 . C56 . C59 . 108.4(3) yes
C54 . C56 . C62 . 111.7(3) yes
C57 . C56 . C62 . 109.3(3) yes
C59 . C56 . C62 . 108.4(3) yes
C56 . C57 . C58 . 110.2(4) yes
C56 . C57 . H571 . 107.2 no
C58 . C57 . H571 . 110.3 no
C56 . C57 . H572 . 108.7 no
C58 . C57 . H572 . 110.3 no
H571 . C57 . H572 . 110.1 no
C57 . C58 . C61 . 108.6(4) yes
C57 . C58 . C65 . 109.7(4) yes
C61 . C58 . C65 . 109.8(4) yes
C57 . C58 . H581 . 110.3 no
C61 . C58 . H581 . 109.6 no
C65 . C58 . H581 . 108.8 no
C56 . C59 . C60 . 110.6(3) yes
C56 . C59 . H591 . 108.3 no
C60 . C59 . H591 . 109.0 no
C56 . C59 . H592 . 109.4 no
C60 . C59 . H592 . 110.8 no
H591 . C59 . H592 . 108.7 no
C59 . C60 . C61 . 108.7(4) yes
C59 . C60 . C64 . 108.9(4) yes
C61 . C60 . C64 . 109.8(4) yes
C59 . C60 . H601 . 109.1 no
C61 . C60 . H601 . 110.1 no
C64 . C60 . H601 . 110.3 no
C60 . C61 . C58 . 110.2(4) yes
C60 . C61 . H611 . 108.8 no
C58 . C61 . H611 . 109.8 no
C60 . C61 . H612 . 109.6 no
C58 . C61 . H612 . 109.5 no
H611 . C61 . H612 . 108.8 no
C56 . C62 . C63 . 110.0(4) yes
C56 . C62 . H622 . 108.4 no
C63 . C62 . H622 . 108.3 no
C56 . C62 . H621 . 110.0 no
C63 . C62 . H621 . 110.4 no
H622 . C62 . H621 . 109.7 no
C62 . C63 . C64 . 109.4(4) yes
C62 . C63 . C65 . 110.1(4) yes
C64 . C63 . C65 . 109.4(4) yes
C62 . C63 . H631 . 109.2 no
C64 . C63 . H631 . 108.6 no
C65 . C63 . H631 . 110.1 no
C63 . C64 . C60 . 109.4(4) yes
C63 . C64 . H642 . 109.9 no
C60 . C64 . H642 . 109.2 no
C63 . C64 . H641 . 109.0 no
C60 . C64 . H641 . 110.7 no
H642 . C64 . H641 . 108.7 no
C58 . C65 . C63 . 109.4(4) yes
C58 . C65 . H651 . 109.5 no
C63 . C65 . H651 . 108.6 no
C58 . C65 . H652 . 109.6 no
C63 . C65 . H652 . 110.3 no
H651 . C65 . H652 . 109.4 no
Mn2 . O66 . C67 . 128.6(3) yes
Mn2 . O66 . H661 . 116.2 no
C67 . O66 . H661 . 111.6 no
O66 . C67 . H673 . 109.8 no
O66 . C67 . H672 . 108.7 no
H673 . C67 . H672 . 108.6 no
O66 . C67 . H671 . 110.5 no
H673 . C67 . H671 . 110.0 no
H672 . C67 . H671 . 109.2 no
Mn3 . O68 . C69 . 119.3(3) yes
Mn3 . O68 . H681 . 116.6 no
C69 . O68 . H681 . 105.4 no
O68 . C69 . H691 . 110.8 no
O68 . C69 . H693 . 108.7 no
H691 . C69 . H693 . 109.5 no
O68 . C69 . H692 . 109.5 no
H691 . C69 . H692 . 109.3 no
H693 . C69 . H692 . 109.0 no
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 . O46 2_776 2.306(3) yes
Mn1 . Mn1 2_776 3.1844(12) yes
Mn1 . Mn2 . 3.2290(8) yes
Mn1 . Mn3 . 3.2526(8) yes
Mn1 . O4 . 1.890(3) yes
Mn1 . O5 . 1.904(3) yes
Mn1 . N13 . 1.994(3) yes
Mn1 . O46 . 1.962(3) yes
Mn1 . O53 . 2.098(3) yes
Mn2 . O4 . 1.853(3) yes
Mn2 . O14 . 1.906(3) yes
Mn2 . O21 . 1.847(3) yes
Mn2 . N29 . 2.016(3) yes
Mn2 . O66 . 2.147(3) yes
Mn3 . O5 2_776 2.353(3) yes
Mn3 . O4 . 1.886(3) yes
Mn3 . O30 . 1.900(3) yes
Mn3 . O37 . 1.864(3) yes
Mn3 . N45 . 1.989(3) yes
Mn3 . O68 . 2.258(3) yes
O5 . C6 . 1.338(5) yes
C6 . C7 . 1.406(5) yes
C6 . C11 . 1.405(5) yes
C7 . C8 . 1.381(6) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.396(6) yes
C8 . H81 . 0.938 no
C9 . C10 . 1.379(6) yes
C9 . H91 . 0.935 no
C10 . C11 . 1.422(5) yes
C10 . H101 . 0.939 no
C11 . C12 . 1.465(5) yes
C12 . N13 . 1.301(5) yes
C12 . C15 . 1.480(5) yes
N13 . O14 . 1.366(4) yes
C15 . C16 . 1.384(6) yes
C15 . C20 . 1.390(7) yes
C16 . C17 . 1.388(7) yes
C16 . H161 . 0.926 no
C17 . C18 . 1.359(10) yes
C17 . H171 . 0.920 no
C18 . C19 . 1.382(9) yes
C18 . H181 . 0.922 no
C19 . C20 . 1.388(7) yes
C19 . H191 . 0.919 no
C20 . H201 . 0.934 no
O21 . C22 . 1.317(5) yes
C22 . C23 . 1.410(6) yes
C22 . C27 . 1.406(6) yes
C23 . C24 . 1.374(6) yes
C23 . H231 . 0.933 no
C24 . C25 . 1.385(7) yes
C24 . H241 . 0.937 no
C25 . C26 . 1.371(6) yes
C25 . H251 . 0.939 no
C26 . C27 . 1.409(6) yes
C26 . H261 . 0.925 no
C27 . C28 . 1.457(5) yes
C28 . N29 . 1.303(5) yes
C28 . C31 . 1.497(6) yes
N29 . O30 . 1.367(4) yes
C31 . C32 . 1.388(7) yes
C31 . C36 . 1.381(7) yes
C32 . C33 . 1.394(7) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.376(8) yes
C33 . H331 . 0.913 no
C34 . C35 . 1.387(8) yes
C34 . H341 . 0.922 no
C35 . C36 . 1.394(6) yes
C35 . H351 . 0.926 no
C36 . H361 . 0.920 no
O37 . C38 . 1.337(5) yes
C38 . C39 . 1.406(6) yes
C38 . C43 . 1.416(5) yes
C39 . C40 . 1.371(6) yes
C39 . H391 . 0.930 no
C40 . C41 . 1.397(6) yes
C40 . H401 . 0.936 no
C41 . C42 . 1.369(6) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.417(5) yes
C42 . H421 . 0.931 no
C43 . C44 . 1.462(5) yes
C44 . N45 . 1.296(5) yes
C44 . C47 . 1.490(5) yes
N45 . O46 . 1.387(4) yes
C47 . C48 . 1.392(6) yes
C47 . C52 . 1.388(6) yes
C48 . C49 . 1.392(6) yes
C48 . H481 . 0.931 no
C49 . C50 . 1.364(7) yes
C49 . H491 . 0.927 no
C50 . C51 . 1.380(7) yes
C50 . H501 . 0.937 no
C51 . C52 . 1.384(6) yes
C51 . H511 . 0.937 no
C52 . H521 . 0.936 no
O53 . C54 . 1.246(5) yes
C54 . O55 . 1.267(5) yes
C54 . C56 . 1.531(5) yes
C56 . C57 . 1.537(6) yes
C56 . C59 . 1.540(6) yes
C56 . C62 . 1.535(6) yes
C57 . C58 . 1.540(6) yes
C57 . H571 . 0.971 no
C57 . H572 . 0.978 no
C58 . C61 . 1.522(7) yes
C58 . C65 . 1.530(7) yes
C58 . H581 . 0.971 no
C59 . C60 . 1.539(6) yes
C59 . H591 . 0.958 no
C59 . H592 . 0.965 no
C60 . C61 . 1.530(7) yes
C60 . C64 . 1.534(7) yes
C60 . H601 . 0.988 no
C61 . H611 . 0.967 no
C61 . H612 . 0.980 no
C62 . C63 . 1.536(6) yes
C62 . H622 . 0.976 no
C62 . H621 . 0.965 no
C63 . C64 . 1.537(7) yes
C63 . C65 . 1.526(8) yes
C63 . H631 . 0.986 no
C64 . H642 . 0.971 no
C64 . H641 . 0.972 no
C65 . H651 . 0.968 no
C65 . H652 . 0.968 no
O66 . C67 . 1.412(6) yes
O66 . H661 . 0.805 no
C67 . H673 . 0.944 no
C67 . H672 . 0.958 no
C67 . H671 . 0.961 no
O68 . C69 . 1.424(5) yes
O68 . H681 . 0.803 no
C69 . H691 . 0.952 no
C69 . H693 . 0.952 no
C69 . H692 . 0.957 no
