#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/14/2211401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211401
loop_
_publ_author_name
'Sarı, Musa'
'Poyraz, Mehmet'
'Büyükgüngör, Orhan'
_publ_section_title
;
 μ₃-Oxo-hexa-μ₂-pivalato-(pivalic
 acid-κO)bis(pyridine-κN)trimanganese(III,III,II)
;
_journal_coeditor_code           GG2014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3439
_journal_page_last               m3441
_journal_paper_doi               10.1107/S1600536806048343
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn3 (C5 H9 O2)6 O (C5 H5 N)2 (C5 H10 O2)]'
_chemical_formula_moiety         'C45 H74 Mn3 N2 O15'
_chemical_formula_sum            'C45 H74 Mn3 N2 O15'
_chemical_formula_weight         1047.88
_chemical_name_systematic
;
μ₃-Oxo-hexa-μ₂-pivalato-(pivalic acid-\kO)bis(pyridine-
\kN)trimanganese(III,III,II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.1668(7)
_cell_length_b                   19.3139(4)
_cell_length_c                   22.8444(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.3
_cell_volume                     11308.5(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'φ? ω?'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20095
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.3
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         19951
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                12017
_reflns_number_total             19951
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c'
_cod_database_code               2211401
_cod_database_fobs_code          2211401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1A 0.82531(3) 0.29243(3) 0.28979(3) 0.03915(16) Uani d . 1 . .
Mn Mn2A 0.86849(3) 0.22251(3) 0.19076(3) 0.04138(16) Uani d . 1 . .
Mn Mn3A 0.92477(3) 0.17895(4) 0.34288(3) 0.04764(18) Uani d . 1 . .
O O1 0.86982(11) 0.23465(14) 0.27000(12) 0.0407(7) Uani d . 1 . .
O O2 0.82317(13) 0.36962(15) 0.22181(14) 0.0527(8) Uani d . 1 . .
O O3 0.87468(13) 0.32199(16) 0.17391(13) 0.0510(8) Uani d . 1 . .
O O4 0.78475(13) 0.23235(16) 0.14760(13) 0.0508(8) Uani d . 1 . .
O O5 0.75918(12) 0.25502(16) 0.22926(13) 0.0495(8) Uani d . 1 . .
O O6 0.95130(13) 0.21480(17) 0.21140(14) 0.0553(8) Uani d . 1 . .
O O7 0.99221(12) 0.20329(19) 0.31305(14) 0.0614(9) Uani d . 1 . .
O O8 0.86048(12) 0.12173(16) 0.19245(13) 0.0503(8) Uani d . 1 . .
O O9 0.91518(14) 0.08968(17) 0.28545(15) 0.0592(9) Uani d . 1 . .
O O10 0.98269(16) 0.1329(2) 0.42685(17) 0.0720(10) Uani d . 1 . .
O O11 1.05629(18) 0.1799(3) 0.4246(2) 0.1142(17) Uani d . 1 . .
H H11 1.0378 0.1903 0.3883 0.171 Uiso calc R 1 . .
O O12 0.86718(14) 0.13979(17) 0.37859(15) 0.0594(9) Uani d . 1 . .
O O13 0.81207(12) 0.22856(15) 0.35614(14) 0.0481(7) Uani d . 1 . .
O O14 0.94451(12) 0.27384(17) 0.39639(14) 0.0536(8) Uani d . 1 . .
O O15 0.88333(12) 0.35050(15) 0.34550(13) 0.0470(7) Uani d . 1 . .
N N1 0.77634(15) 0.35958(18) 0.31612(15) 0.0454(9) Uani d . 1 . .
N N2 0.86506(15) 0.20725(19) 0.09931(16) 0.0473(9) Uani d . 1 . .
C C1 0.7333(2) 0.3357(3) 0.3248(2) 0.0574(13) Uani d . 1 . .
H H1 0.7249 0.2880 0.3178 0.069 Uiso calc R 1 . .
C C2 0.7005(2) 0.3779(3) 0.3437(3) 0.0721(16) Uani d . 1 . .
H H2 0.6702 0.3591 0.3497 0.087 Uiso calc R 1 . .
C C3 0.7115(3) 0.4463(3) 0.3538(2) 0.0711(16) Uani d . 1 . .
H H3 0.6891 0.4762 0.3665 0.085 Uiso calc R 1 . .
C C4 0.7557(3) 0.4709(3) 0.3453(2) 0.0703(16) Uani d . 1 . .
H H4 0.7650 0.5183 0.3528 0.084 Uiso calc R 1 . .
C C5 0.7871(2) 0.4266(2) 0.3258(2) 0.0550(13) Uani d . 1 . .
H H5 0.8173 0.4446 0.3192 0.066 Uiso calc R 1 . .
C C6 0.8500(2) 0.3732(2) 0.1867(2) 0.0529(12) Uani d D 1 A .
C C7 0.8506(2) 0.4412(2) 0.1537(2) 0.0777(18) Uani d D 1 . .
C C8A 0.8490(6) 0.5021(5) 0.1936(5) 0.079(5) Uiso d PD 0.559(15) A -1
H H8A 0.8513 0.5450 0.1717 0.118 Uiso calc PR 0.559(15) A -1
H H8B 0.8785 0.4996 0.2325 0.118 Uiso calc PR 0.559(15) A -1
H H8C 0.8162 0.5016 0.2027 0.118 Uiso calc PR 0.559(15) A -1
C C9A 0.7958(4) 0.4385(6) 0.0977(5) 0.074(4) Uiso d PD 0.559(15) A -1
H H9A 0.7913 0.4810 0.0731 0.111 Uiso calc PR 0.559(15) A -1
H H9B 0.7672 0.4343 0.1148 0.111 Uiso calc PR 0.559(15) A -1
H H9C 0.7954 0.3985 0.0713 0.111 Uiso calc PR 0.559(15) A -1
C C10A 0.8902(5) 0.4452(7) 0.1230(7) 0.099(5) Uiso d PD 0.559(15) A -1
H H10A 0.8865 0.4054 0.0953 0.148 Uiso calc PR 0.559(15) A -1
H H10B 0.9250 0.4448 0.1544 0.148 Uiso calc PR 0.559(15) A -1
H H10C 0.8854 0.4881 0.0989 0.148 Uiso calc PR 0.559(15) A -1
C C8C 0.8324(6) 0.5005(5) 0.1857(6) 0.053(4) Uiso d PD 0.441(15) A -2
H H8D 0.8348 0.5442 0.1651 0.080 Uiso calc PR 0.441(15) A -2
H H8E 0.8545 0.5027 0.2293 0.080 Uiso calc PR 0.441(15) A -2
H H8F 0.7961 0.4925 0.1831 0.080 Uiso calc PR 0.441(15) A -2
C C9C 0.8264(7) 0.4360(8) 0.0866(4) 0.102(6) Uiso d PD 0.441(15) A -2
H H9D 0.8270 0.4815 0.0677 0.153 Uiso calc PR 0.441(15) A -2
H H9E 0.7902 0.4206 0.0767 0.153 Uiso calc PR 0.441(15) A -2
H H9F 0.8456 0.4026 0.0703 0.153 Uiso calc PR 0.441(15) A -2
C C10C 0.9106(4) 0.4554(8) 0.1645(8) 0.089(5) Uiso d PD 0.441(15) A -2
H H10D 0.9237 0.4207 0.1422 0.134 Uiso calc PR 0.441(15) A -2
H H10E 0.9303 0.4527 0.2090 0.134 Uiso calc PR 0.441(15) A -2
H H10F 0.9146 0.5017 0.1491 0.134 Uiso calc PR 0.441(15) A -2
C C11 0.75036(19) 0.2439(2) 0.1714(2) 0.0472(11) Uani d . 1 . .
C C12 0.69318(19) 0.2456(3) 0.1309(2) 0.0600(13) Uani d . 1 . .
C C13 0.6670(2) 0.1829(4) 0.1471(3) 0.094(2) Uani d . 1 . .
H H13A 0.6304 0.1814 0.1203 0.141 Uiso calc R 1 . .
H H13B 0.6688 0.1859 0.1906 0.141 Uiso calc R 1 . .
H H13C 0.6848 0.1408 0.1409 0.141 Uiso calc R 1 . .
C C14 0.6687(2) 0.3131(4) 0.1438(3) 0.096(2) Uani d . 1 . .
H H14A 0.6316 0.3141 0.1189 0.144 Uiso calc R 1 . .
H H14B 0.6864 0.3527 0.1329 0.144 Uiso calc R 1 . .
H H14C 0.6724 0.3154 0.1879 0.144 Uiso calc R 1 . .
C C15 0.6882(2) 0.2426(4) 0.0626(2) 0.0845(19) Uani d . 1 . .
H H15A 0.6512 0.2410 0.0372 0.127 Uiso calc R 1 . .
H H15B 0.7059 0.2011 0.0548 0.127 Uiso calc R 1 . .
H H15C 0.7044 0.2838 0.0517 0.127 Uiso calc R 1 . .
C C16 0.8964(2) 0.2420(3) 0.0750(2) 0.0525(12) Uani d . 1 . .
H H16 0.9205 0.2744 0.1001 0.063 Uiso calc R 1 . .
C C17 0.8945(2) 0.2318(3) 0.0145(2) 0.0630(14) Uani d . 1 . .
H H17 0.9168 0.2574 -0.0019 0.076 Uiso calc R 1 . .
C C18 0.8601(2) 0.1845(3) -0.0216(2) 0.0660(15) Uani d . 1 . .
H H18 0.8589 0.1761 -0.0630 0.079 Uiso calc R 1 . .
C C19 0.8273(2) 0.1493(3) 0.0026(2) 0.0610(14) Uani d . 1 . .
H H19 0.8026 0.1172 -0.0221 0.073 Uiso calc R 1 . .
C C20 0.8309(2) 0.1616(3) 0.0630(2) 0.0538(12) Uani d . 1 . .
H H20 0.8085 0.1370 0.0799 0.065 Uiso calc R 1 . .
C C21 0.99165(18) 0.2084(3) 0.2574(2) 0.0527(12) Uani d D 1 B .
C C22 1.0419(2) 0.2027(3) 0.2441(2) 0.0775(17) Uani d D 1 . .
C C23A 1.0465(4) 0.2567(5) 0.1991(4) 0.073(3) Uiso d PD 0.603(11) B -1
H H23A 1.0437 0.3028 0.2157 0.109 Uiso calc PR 0.603(11) B -1
H H23B 1.0185 0.2505 0.1594 0.109 Uiso calc PR 0.603(11) B -1
H H23C 1.0804 0.2522 0.1929 0.109 Uiso calc PR 0.603(11) B -1
C C24A 1.0894(3) 0.1935(6) 0.2981(4) 0.086(4) Uiso d PD 0.603(11) B -1
H H24A 1.1190 0.1839 0.2839 0.129 Uiso calc PR 0.603(11) B -1
H H24B 1.0846 0.1547 0.3233 0.129 Uiso calc PR 0.603(11) B -1
H H24C 1.0963 0.2359 0.3232 0.129 Uiso calc PR 0.603(11) B -1
C C25A 1.0361(4) 0.1300(4) 0.2081(5) 0.094(4) Uiso d PD 0.603(11) B -1
H H25A 1.0685 0.1195 0.2000 0.141 Uiso calc PR 0.603(11) B -1
H H25B 1.0072 0.1329 0.1687 0.141 Uiso calc PR 0.603(11) B -1
H H25C 1.0289 0.0932 0.2337 0.141 Uiso calc PR 0.603(11) B -1
C C23C 1.0392(7) 0.2266(10) 0.1811(5) 0.100(6) Uiso d PD 0.397(11) B -2
H H23D 1.0235 0.2728 0.1735 0.150 Uiso calc PR 0.397(11) B -2
H H23E 1.0178 0.1943 0.1499 0.150 Uiso calc PR 0.397(11) B -2
H H23F 1.0744 0.2284 0.1785 0.150 Uiso calc PR 0.397(11) B -2
C C24C 1.0772(7) 0.2602(9) 0.2897(8) 0.132(9) Uiso d PD 0.397(11) B -2
H H24D 1.0647 0.2673 0.3248 0.197 Uiso calc PR 0.397(11) B -2
H H24E 1.0750 0.3038 0.2671 0.197 Uiso calc PR 0.397(11) B -2
H H24F 1.1136 0.2445 0.3051 0.197 Uiso calc PR 0.397(11) B -2
C C25C 1.0724(7) 0.1392(7) 0.2694(9) 0.124(8) Uiso d PD 0.397(11) B -2
H H25D 1.1073 0.1432 0.2659 0.186 Uiso calc PR 0.397(11) B -2
H H25E 1.0545 0.0988 0.2459 0.186 Uiso calc PR 0.397(11) B -2
H H25F 1.0755 0.1338 0.3132 0.186 Uiso calc PR 0.397(11) B -2
C C26 0.88364(19) 0.0761(2) 0.2333(2) 0.0488(11) Uani d D 1 C .
C C27 0.8702(2) 0.0014(3) 0.2147(2) 0.0680(15) Uani d D 1 . .
C C28A 0.9032(6) -0.0478(7) 0.2591(7) 0.124(5) Uiso d P 0.677(11) C -1
H H28A 0.9391 -0.0442 0.2589 0.186 Uiso calc PR 0.677(11) C -1
H H28B 0.8903 -0.0949 0.2474 0.186 Uiso calc PR 0.677(11) C -1
H H28C 0.9023 -0.0374 0.3007 0.186 Uiso calc PR 0.677(11) C -1
C C29A 0.8095(4) -0.0049(6) 0.2066(6) 0.089(3) Uiso d P 0.677(11) C -1
H H29A 0.7976 -0.0523 0.1941 0.133 Uiso calc PR 0.677(11) C -1
H H29B 0.7895 0.0276 0.1747 0.133 Uiso calc PR 0.677(11) C -1
H H29C 0.8044 0.0059 0.2461 0.133 Uiso calc PR 0.677(11) C -1
C C30A 0.8715(5) -0.0115(5) 0.1486(5) 0.080(3) Uiso d P 0.677(11) C -1
H H30A 0.9058 0.0013 0.1467 0.120 Uiso calc PR 0.677(11) C -1
H H30B 0.8446 0.0166 0.1189 0.120 Uiso calc PR 0.677(11) C -1
H H30C 0.8649 -0.0606 0.1382 0.120 Uiso calc PR 0.677(11) C -1
C C28C 0.8855(7) -0.0441(7) 0.2733(5) 0.057(5) Uiso d PD 0.323(11) C -2
H H28D 0.8774 -0.0926 0.2613 0.086 Uiso calc PR 0.323(11) C -2
H H28E 0.8659 -0.0294 0.3002 0.086 Uiso calc PR 0.323(11) C -2
H H28F 0.9230 -0.0394 0.2955 0.086 Uiso calc PR 0.323(11) C -2
C C29C 0.8128(4) -0.0091(11) 0.1813(10) 0.097(8) Uiso d PD 0.323(11) C -2
H H29D 0.8060 -0.0584 0.1718 0.145 Uiso calc PR 0.323(11) C -2
H H29E 0.8022 0.0175 0.1426 0.145 Uiso calc PR 0.323(11) C -2
H H29F 0.7930 0.0066 0.2076 0.145 Uiso calc PR 0.323(11) C -2
C C30C 0.9016(8) -0.0193(9) 0.1740(9) 0.088(7) Uiso d PD 0.323(11) C -2
H H30D 0.9389 -0.0176 0.1982 0.133 Uiso calc PR 0.323(11) C -2
H H30E 0.8942 0.0127 0.1389 0.133 Uiso calc PR 0.323(11) C -2
H H30F 0.8921 -0.0665 0.1586 0.133 Uiso calc PR 0.323(11) C -2
C C31 1.0272(3) 0.1490(3) 0.4527(3) 0.0797(17) Uani d D 1 D .
C C32 1.0567(2) 0.1329(3) 0.5203(3) 0.091(2) Uani d D 1 . .
C C33A 1.0174(4) 0.1018(8) 0.5482(5) 0.099(4) Uiso d PD 0.73(2) D -1
H H33A 0.9904 0.1361 0.5465 0.148 Uiso calc PR 0.73(2) D -1
H H33B 1.0356 0.0888 0.5915 0.148 Uiso calc PR 0.73(2) D -1
H H33C 1.0013 0.0606 0.5245 0.148 Uiso calc PR 0.73(2) D -1
C C34A 1.0965(5) 0.0781(6) 0.5211(5) 0.095(4) Uiso d PD 0.73(2) D -1
H H34A 1.1226 0.0975 0.5046 0.143 Uiso calc PR 0.73(2) D -1
H H34B 1.0790 0.0388 0.4954 0.143 Uiso calc PR 0.73(2) D -1
H H34C 1.1137 0.0624 0.5638 0.143 Uiso calc PR 0.73(2) D -1
C C35A 1.0848(4) 0.1981(4) 0.5517(4) 0.084(4) Uiso d PD 0.73(2) D -1
H H35A 1.1042 0.1880 0.5953 0.126 Uiso calc PR 0.73(2) D -1
H H35B 1.0592 0.2347 0.5492 0.126 Uiso calc PR 0.73(2) D -1
H H35C 1.1090 0.2134 0.5307 0.126 Uiso calc PR 0.73(2) D -1
C C33C 1.0190(7) 0.1349(17) 0.5567(7) 0.071(8) Uiso d PD 0.27(2) D -2
H H33D 1.0387 0.1340 0.6012 0.107 Uiso calc PR 0.27(2) D -2
H H33E 0.9959 0.0945 0.5458 0.107 Uiso calc PR 0.27(2) D -2
H H33F 0.9981 0.1773 0.5465 0.107 Uiso calc PR 0.27(2) D -2
C C34C 1.0757(17) 0.0585(11) 0.5227(13) 0.157(18) Uiso d PD 0.27(2) D -2
H H34D 1.0788 0.0460 0.4825 0.235 Uiso calc PR 0.27(2) D -2
H H34E 1.0508 0.0275 0.5321 0.235 Uiso calc PR 0.27(2) D -2
H H34F 1.1099 0.0542 0.5551 0.235 Uiso calc PR 0.27(2) D -2
C C35C 1.1010(13) 0.183(2) 0.5450(14) 0.21(11) Uiso d PD 0.27(2) D -2
H H35D 1.0898 0.2218 0.5656 0.780 Uiso calc PR 0.27(2) D -2
H H35E 1.1113 0.2013 0.5107 0.780 Uiso calc PR 0.27(2) D -2
H H35F 1.1307 0.1598 0.5749 0.780 Uiso calc PR 0.27(2) D -2
C C36 0.8247(2) 0.1671(3) 0.3751(2) 0.0497(11) Uani d . 1 . .
C C37 0.7839(2) 0.1253(3) 0.3919(2) 0.0578(13) Uani d . 1 . .
C C38 0.8056(3) 0.0560(3) 0.4207(3) 0.0794(17) Uani d . 1 . .
H H38A 0.7793 0.0318 0.4339 0.119 Uiso calc R 1 . .
H H38B 0.8370 0.0637 0.4567 0.119 Uiso calc R 1 . .
H H38C 0.8145 0.0277 0.3900 0.119 Uiso calc R 1 . .
C C39 0.7377(2) 0.1139(3) 0.3322(3) 0.0742(16) Uani d . 1 . .
H H39A 0.7103 0.0880 0.3417 0.111 Uiso calc R 1 . .
H H39B 0.7494 0.0877 0.3025 0.111 Uiso calc R 1 . .
H H39C 0.7239 0.1588 0.3142 0.111 Uiso calc R 1 . .
C C40 0.7652(2) 0.1675(3) 0.4382(3) 0.0715(15) Uani d . 1 . .
H H40A 0.7370 0.1424 0.4469 0.107 Uiso calc R 1 . .
H H40B 0.7524 0.2127 0.4201 0.107 Uiso calc R 1 . .
H H40C 0.7944 0.1740 0.4769 0.107 Uiso calc R 1 . .
C C41 0.92971(19) 0.3341(3) 0.3795(2) 0.0519(12) Uani d D 1 E .
C C42 0.9677(2) 0.3938(3) 0.4008(3) 0.085(2) Uani d D 1 . .
C C43A 0.9463(5) 0.4630(4) 0.3799(6) 0.102(4) Uiso d PD 0.603(12) E -1
H H43A 0.9161 0.4716 0.3933 0.153 Uiso calc PR 0.603(12) E -1
H H43B 0.9354 0.4654 0.3345 0.153 Uiso calc PR 0.603(12) E -1
H H43C 0.9731 0.4981 0.3979 0.153 Uiso calc PR 0.603(12) E -1
C C44A 0.9881(5) 0.3901(7) 0.4735(4) 0.121(5) Uiso d PD 0.603(12) E -1
H H44A 0.9599 0.4030 0.4892 0.181 Uiso calc PR 0.603(12) E -1
H H44B 1.0174 0.4222 0.4898 0.181 Uiso calc PR 0.603(12) E -1
H H44C 0.9997 0.3429 0.4867 0.181 Uiso calc PR 0.603(12) E -1
C C45A 1.0174(4) 0.3749(7) 0.3874(7) 0.130(6) Uiso d PD 0.603(12) E -1
H H45A 1.0449 0.4082 0.4079 0.196 Uiso calc PR 0.603(12) E -1
H H45B 1.0107 0.3760 0.3425 0.196 Uiso calc PR 0.603(12) E -1
H H45C 1.0286 0.3283 0.4032 0.196 Uiso calc PR 0.603(12) E -1
C C43C 0.9406(7) 0.4542(8) 0.4203(10) 0.122(8) Uiso d PD 0.397(12) E -2
H H43D 0.9268 0.4388 0.4527 0.184 Uiso calc PR 0.397(12) E -2
H H43E 0.9119 0.4708 0.3844 0.184 Uiso calc PR 0.397(12) E -2
H H43F 0.9657 0.4917 0.4365 0.184 Uiso calc PR 0.397(12) E -2
C C44C 1.0183(5) 0.3756(10) 0.4470(8) 0.118(8) Uiso d PD 0.397(12) E -2
H H44D 1.0402 0.4170 0.4581 0.177 Uiso calc PR 0.397(12) E -2
H H44E 1.0356 0.3406 0.4297 0.177 Uiso calc PR 0.397(12) E -2
H H44F 1.0126 0.3570 0.4842 0.177 Uiso calc PR 0.397(12) E -2
C C45C 0.9763(8) 0.4163(11) 0.3396(7) 0.150(10) Uiso d PD 0.397(12) E -2
H H45D 0.9996 0.4565 0.3477 0.225 Uiso calc PR 0.397(12) E -2
H H45E 0.9427 0.4287 0.3087 0.225 Uiso calc PR 0.397(12) E -2
H H45F 0.9920 0.3781 0.3238 0.225 Uiso calc PR 0.397(12) E -2
Mn Mn1B 0.68938(3) 0.67126(3) 0.38118(3) 0.04092(16) Uani d . 1 . .
Mn Mn2B 0.56915(2) 0.62799(3) 0.35102(3) 0.03668(15) Uani d . 1 . .
Mn Mn3B 0.60391(3) 0.79773(3) 0.37093(3) 0.04097(16) Uani d . 1 . .
O O16 0.62120(11) 0.69161(13) 0.36784(12) 0.0388(7) Uani d . 1 . .
O O17 0.68762(12) 0.57536(15) 0.43229(13) 0.0465(7) Uani d . 1 . .
O O18 0.60346(12) 0.57040(14) 0.42419(12) 0.0432(7) Uani d . 1 . .
O O19 0.67653(12) 0.62185(15) 0.30219(13) 0.0466(7) Uani d . 1 . .
O O20 0.60129(12) 0.56872(14) 0.29198(13) 0.0442(7) Uani d . 1 . .
O O21 0.52246(11) 0.67537(15) 0.27773(12) 0.0445(7) Uani d . 1 . .
O O22 0.53087(12) 0.78861(15) 0.29810(14) 0.0503(8) Uani d . 1 . .
O O23 0.52823(11) 0.67380(15) 0.40869(13) 0.0437(7) Uani d . 1 . .
O O24 0.56528(13) 0.77571(15) 0.44069(14) 0.0510(8) Uani d . 1 . .
O O25 0.58802(13) 0.90779(15) 0.39181(13) 0.0516(8) Uani d . 1 . .
O O26 0.58384(15) 0.89755(16) 0.48677(15) 0.0609(9) Uani d . 1 . .
H H26 0.5784 0.8560 0.4757 0.091 Uiso calc R 1 . .
O O27 0.67357(13) 0.81422(15) 0.45115(14) 0.0513(8) Uani d . 1 . .
O O28 0.71627(12) 0.71377(16) 0.46370(13) 0.0495(8) Uani d . 1 . .
O O29 0.64217(13) 0.83526(16) 0.30949(14) 0.0521(8) Uani d . 1 . .
O O30 0.70826(13) 0.76034(16) 0.33878(15) 0.0532(8) Uani d . 1 . .
N N3 0.76755(15) 0.64579(19) 0.39623(19) 0.0525(10) Uani d . 1 . .
N N4 0.51211(14) 0.55075(17) 0.32912(15) 0.0427(9) Uani d . 1 . .
C C46 0.7988(2) 0.6216(3) 0.4510(3) 0.0637(14) Uani d . 1 . .
H H46 0.7848 0.6152 0.4836 0.076 Uiso calc R 1 . .
C C47 0.8503(2) 0.6057(4) 0.4618(3) 0.090(2) Uani d . 1 . .
H H47 0.8716 0.5890 0.5012 0.108 Uiso calc R 1 . .
C C48 0.8708(3) 0.6144(4) 0.4139(4) 0.101(2) Uani d . 1 . .
H H48 0.9062 0.6036 0.4198 0.121 Uiso calc R 1 . .
C C49 0.8389(3) 0.6389(3) 0.3585(4) 0.0872(19) Uani d . 1 . .
H H49 0.8519 0.6453 0.3250 0.105 Uiso calc R 1 . .
C C50 0.7876(2) 0.6544(3) 0.3510(3) 0.0657(14) Uani d . 1 . .
H H50 0.7658 0.6718 0.3121 0.079 Uiso calc R 1 . .
C C51 0.65147(19) 0.5547(2) 0.45005(18) 0.0421(10) Uani d D 1 F .
C C52 0.66294(17) 0.5064(2) 0.5056(2) 0.0583(13) Uani d D 1 . .
C C53A 0.6402(5) 0.5332(7) 0.5513(5) 0.085(4) Uiso d PD 0.509(13) F -1
H H53A 0.6023 0.5382 0.5317 0.127 Uiso calc PR 0.509(13) F -1
H H53B 0.6555 0.5784 0.5664 0.127 Uiso calc PR 0.509(13) F -1
H H53C 0.6475 0.5009 0.5862 0.127 Uiso calc PR 0.509(13) F -1
C C54A 0.6329(4) 0.4375(4) 0.4781(5) 0.066(4) Uiso d PD 0.509(13) F -1
H H54A 0.6385 0.4032 0.5114 0.099 Uiso calc PR 0.509(13) F -1
H H54B 0.6460 0.4192 0.4461 0.099 Uiso calc PR 0.509(13) F -1
H H54C 0.5955 0.4473 0.4599 0.099 Uiso calc PR 0.509(13) F -1
C C55A 0.7203(3) 0.4892(7) 0.5317(5) 0.065(3) Uiso d PD 0.509(13) F -1
H H55A 0.7402 0.5315 0.5475 0.098 Uiso calc PR 0.509(13) F -1
H H55B 0.7318 0.4692 0.4990 0.098 Uiso calc PR 0.509(13) F -1
H H55C 0.7262 0.4558 0.5656 0.098 Uiso calc PR 0.509(13) F -1
C C53C 0.6731(5) 0.5583(5) 0.5615(4) 0.076(4) Uiso d PD 0.491(13) F -2
H H53D 0.6421 0.5874 0.5552 0.114 Uiso calc PR 0.491(13) F -2
H H53E 0.7031 0.5877 0.5640 0.114 Uiso calc PR 0.491(13) F -2
H H53F 0.6802 0.5322 0.6002 0.114 Uiso calc PR 0.491(13) F -2
C C54C 0.6181(4) 0.4632(7) 0.5069(7) 0.094(5) Uiso d PD 0.491(13) F -2
H H54D 0.6295 0.4310 0.5420 0.142 Uiso calc PR 0.491(13) F -2
H H54E 0.6048 0.4369 0.4681 0.142 Uiso calc PR 0.491(13) F -2
H H54F 0.5904 0.4931 0.5114 0.142 Uiso calc PR 0.491(13) F -2
C C55C 0.7122(4) 0.4651(6) 0.5162(5) 0.058(3) Uiso d PD 0.491(13) F -2
H H55D 0.7409 0.4965 0.5174 0.086 Uiso calc PR 0.491(13) F -2
H H55E 0.7070 0.4317 0.4825 0.086 Uiso calc PR 0.491(13) F -2
H H55F 0.7207 0.4404 0.5558 0.086 Uiso calc PR 0.491(13) F -2
C C56 0.63724(19) 0.5851(2) 0.27216(19) 0.0427(11) Uani d . 1 . .
C C57 0.6336(2) 0.5622(2) 0.2068(2) 0.0522(12) Uani d . 1 . .
C C58 0.6867(2) 0.5642(4) 0.1979(3) 0.0837(19) Uani d . 1 . .
H H58A 0.7009 0.6112 0.2057 0.126 Uiso calc R 1 . .
H H58B 0.6829 0.5506 0.1553 0.126 Uiso calc R 1 . .
H H58C 0.7104 0.5320 0.2270 0.126 Uiso calc R 1 . .
C C59 0.5964(2) 0.6136(3) 0.1631(2) 0.0734(16) Uani d . 1 . .
H H59A 0.5926 0.6018 0.1200 0.110 Uiso calc R 1 . .
H H59B 0.6106 0.6605 0.1723 0.110 Uiso calc R 1 . .
H H59C 0.5623 0.6114 0.1689 0.110 Uiso calc R 1 . .
C C60 0.6108(2) 0.4889(3) 0.1945(2) 0.0713(16) Uani d . 1 . .
H H60A 0.6076 0.4749 0.1522 0.107 Uiso calc R 1 . .
H H60B 0.5763 0.4883 0.1994 0.107 Uiso calc R 1 . .
H H60C 0.6340 0.4566 0.2242 0.107 Uiso calc R 1 . .
C C61 0.49427(19) 0.5246(2) 0.2712(2) 0.0499(11) Uani d . 1 . .
H H61 0.5054 0.5451 0.2399 0.060 Uiso calc R 1 . .
C C62 0.4604(2) 0.4690(2) 0.2555(2) 0.0592(13) Uani d . 1 . .
H H62 0.4490 0.4513 0.2144 0.071 Uiso calc R 1 . .
C C63 0.4436(2) 0.4399(3) 0.3000(3) 0.0636(14) Uani d . 1 . .
H H63 0.4205 0.4016 0.2903 0.076 Uiso calc R 1 . .
C C64 0.4606(2) 0.4668(3) 0.3589(2) 0.0612(14) Uani d . 1 . .
H H64 0.4489 0.4476 0.3903 0.073 Uiso calc R 1 . .
C C65 0.49491(19) 0.5220(2) 0.3722(2) 0.0536(12) Uani d . 1 . .
H H65 0.5067 0.5401 0.4131 0.064 Uiso calc R 1 . .
C C66 0.50690(17) 0.7380(2) 0.26840(19) 0.0435(10) Uani d D 1 G .
C C67 0.45471(19) 0.7499(2) 0.2182(2) 0.0597(13) Uani d D 1 . .
C C68A 0.4480(5) 0.6963(5) 0.1655(4) 0.096(4) Uiso d PD 0.595(10) G -1
H H68A 0.4170 0.7080 0.1302 0.144 Uiso calc PR 0.595(10) G -1
H H68B 0.4438 0.6499 0.1807 0.144 Uiso calc PR 0.595(10) G -1
H H68C 0.4789 0.6970 0.1524 0.144 Uiso calc PR 0.595(10) G -1
C C69A 0.4127(4) 0.7418(7) 0.2461(6) 0.112(5) Uiso d PD 0.595(10) G -1
H H69A 0.3787 0.7415 0.2132 0.167 Uiso calc PR 0.595(10) G -1
H H69B 0.4142 0.7805 0.2744 0.167 Uiso calc PR 0.595(10) G -1
H H69C 0.4176 0.6981 0.2692 0.167 Uiso calc PR 0.595(10) G -1
C C70A 0.4529(4) 0.8195(4) 0.1866(4) 0.067(3) Uiso d PD 0.595(10) G -1
H H70A 0.4828 0.8235 0.1718 0.100 Uiso calc PR 0.595(10) G -1
H H70B 0.4543 0.8567 0.2163 0.100 Uiso calc PR 0.595(10) G -1
H H70C 0.4204 0.8232 0.1514 0.100 Uiso calc PR 0.595(10) G -1
C C68C 0.4642(7) 0.7556(10) 0.1581(5) 0.116(7) Uiso d PD 0.405(10) G -2
H H68D 0.4931 0.7877 0.1624 0.173 Uiso calc PR 0.405(10) G -2
H H68E 0.4327 0.7728 0.1263 0.173 Uiso calc PR 0.405(10) G -2
H H68F 0.4732 0.7099 0.1458 0.173 Uiso calc PR 0.405(10) G -2
C C69C 0.4156(5) 0.6958(7) 0.2215(7) 0.079(5) Uiso d PD 0.405(10) G -2
H H69D 0.4253 0.6509 0.2086 0.119 Uiso calc PR 0.405(10) G -2
H H69E 0.3808 0.7089 0.1939 0.119 Uiso calc PR 0.405(10) G -2
H H69F 0.4154 0.6925 0.2642 0.119 Uiso calc PR 0.405(10) G -2
C C70C 0.4340(7) 0.8191(7) 0.2353(9) 0.137(9) Uiso d PD 0.405(10) G -2
H H70D 0.4624 0.8531 0.2474 0.205 Uiso calc PR 0.405(10) G -2
H H70E 0.4209 0.8114 0.2699 0.205 Uiso calc PR 0.405(10) G -2
H H70F 0.4057 0.8364 0.1990 0.205 Uiso calc PR 0.405(10) G -2
C C71 0.53819(17) 0.7238(2) 0.44541(19) 0.0400(10) Uani d . 1 . .
C C72 0.51769(18) 0.7226(2) 0.49973(19) 0.0451(11) Uani d . 1 . .
C C73 0.4863(2) 0.6575(3) 0.4989(2) 0.0640(14) Uani d . 1 . .
H H73A 0.4741 0.6575 0.5347 0.096 Uiso calc R 1 . .
H H73B 0.5083 0.6168 0.5008 0.096 Uiso calc R 1 . .
H H73C 0.4562 0.6561 0.4606 0.096 Uiso calc R 1 . .
C C74 0.4831(2) 0.7862(3) 0.4956(3) 0.0687(15) Uani d . 1 . .
H H74A 0.5038 0.8283 0.4982 0.103 Uiso calc R 1 . .
H H74B 0.4690 0.7854 0.5300 0.103 Uiso calc R 1 . .
H H74C 0.4542 0.7856 0.4561 0.103 Uiso calc R 1 . .
C C75 0.5641(2) 0.7256(3) 0.5602(2) 0.0658(14) Uani d . 1 . .
H H75A 0.5838 0.7684 0.5613 0.099 Uiso calc R 1 . .
H H75B 0.5868 0.6856 0.5625 0.099 Uiso calc R 1 . .
H H75C 0.5513 0.7247 0.5956 0.099 Uiso calc R 1 . .
C C76 0.59057(19) 0.9343(2) 0.4413(2) 0.0525(12) Uani d D 1 C .
C C77 0.5996(2) 1.0107(2) 0.4544(2) 0.0635(15) Uani d D 1 . .
C C78A 0.5444(3) 1.0430(4) 0.4226(4) 0.067(3) Uiso d PD 0.677(11) C -1
H H78A 0.5195 1.0224 0.4404 0.100 Uiso calc PR 0.677(11) C -1
H H78B 0.5329 1.0336 0.3779 0.100 Uiso calc PR 0.677(11) C -1
H H78C 0.5460 1.0931 0.4296 0.100 Uiso calc PR 0.677(11) C -1
C C79A 0.6138(4) 1.0278(5) 0.5210(4) 0.076(3) Uiso d PD 0.677(11) C -1
H H79A 0.6216 1.0773 0.5270 0.114 Uiso calc PR 0.677(11) C -1
H H79B 0.6446 1.0010 0.5446 0.114 Uiso calc PR 0.677(11) C -1
H H79C 0.5846 1.0163 0.5355 0.114 Uiso calc PR 0.677(11) C -1
C C80A 0.6358(3) 1.0365(4) 0.4223(4) 0.065(2) Uiso d PD 0.677(11) C -1
H H80A 0.6207 1.0273 0.3777 0.097 Uiso calc PR 0.677(11) C -1
H H80B 0.6694 1.0128 0.4390 0.097 Uiso calc PR 0.677(11) C -1
H H80C 0.6410 1.0865 0.4292 0.097 Uiso calc PR 0.677(11) C -1
C C78C 0.5553(8) 1.0427(10) 0.4699(14) 0.176(15) Uiso d PD 0.323(11) C -2
H H78D 0.5633 1.0913 0.4813 0.264 Uiso calc PR 0.323(11) C -2
H H78E 0.5501 1.0178 0.5049 0.264 Uiso calc PR 0.323(11) C -2
H H78F 0.5234 1.0399 0.4338 0.264 Uiso calc PR 0.323(11) C -2
C C79C 0.6484(7) 1.0168(10) 0.5138(7) 0.096(7) Uiso d PD 0.323(11) C -2
H H79D 0.6522 1.0649 0.5285 0.144 Uiso calc PR 0.323(11) C -2
H H79E 0.6796 1.0030 0.5042 0.144 Uiso calc PR 0.323(11) C -2
H H79F 0.6441 0.9865 0.5462 0.144 Uiso calc PR 0.323(11) C -2
C C80C 0.6120(9) 1.0470(9) 0.4029(7) 0.092(7) Uiso d PD 0.323(11) C -2
H H80D 0.5817 1.0448 0.3649 0.138 Uiso calc PR 0.323(11) C -2
H H80E 0.6419 1.0245 0.3958 0.138 Uiso calc PR 0.323(11) C -2
H H80F 0.6206 1.0955 0.4143 0.138 Uiso calc PR 0.323(11) C -2
C C81 0.70860(18) 0.7746(2) 0.4815(2) 0.0483(11) Uani d D 1 H .
C C82 0.74610(19) 0.7975(3) 0.5435(2) 0.0650(14) Uani d D 1 . .
C C83A 0.7488(6) 0.7459(6) 0.5931(5) 0.112(5) Uiso d PD 0.526(12) H -1
H H83A 0.7662 0.7038 0.5860 0.167 Uiso calc PR 0.526(12) H -1
H H83B 0.7134 0.7345 0.5922 0.167 Uiso calc PR 0.526(12) H -1
H H83C 0.7686 0.7655 0.6337 0.167 Uiso calc PR 0.526(12) H -1
C C84A 0.7988(3) 0.8095(7) 0.5352(6) 0.085(4) Uiso d PD 0.526(12) H -1
H H84A 0.8234 0.8280 0.5738 0.127 Uiso calc PR 0.526(12) H -1
H H84B 0.7948 0.8427 0.5015 0.127 Uiso calc PR 0.526(12) H -1
H H84C 0.8121 0.7656 0.5251 0.127 Uiso calc PR 0.526(12) H -1
C C85A 0.7283(5) 0.8683(5) 0.5603(6) 0.100(5) Uiso d PD 0.526(12) H -1
H H85A 0.7513 0.8824 0.6015 0.149 Uiso calc PR 0.526(12) H -1
H H85B 0.6924 0.8648 0.5604 0.149 Uiso calc PR 0.526(12) H -1
H H85C 0.7301 0.9028 0.5295 0.149 Uiso calc PR 0.526(12) H -1
C C83C 0.7805(5) 0.7368(6) 0.5784(6) 0.097(5) Uiso d PD 0.474(12) H -2
H H83D 0.8035 0.7219 0.5556 0.146 Uiso calc PR 0.474(12) H -2
H H83E 0.7582 0.6981 0.5815 0.146 Uiso calc PR 0.474(12) H -2
H H83F 0.8016 0.7520 0.6201 0.146 Uiso calc PR 0.474(12) H -2
C C84C 0.7805(6) 0.8536(8) 0.5325(7) 0.124(7) Uiso d PD 0.474(12) H -2
H H84D 0.7920 0.8405 0.4977 0.185 Uiso calc PR 0.474(12) H -2
H H84E 0.8110 0.8597 0.5699 0.185 Uiso calc PR 0.474(12) H -2
H H84F 0.7609 0.8971 0.5228 0.185 Uiso calc PR 0.474(12) H -2
C C85C 0.7156(5) 0.8194(8) 0.5847(6) 0.106(6) Uiso d PD 0.474(12) H -2
H H85D 0.7398 0.8325 0.6256 0.159 Uiso calc PR 0.474(12) H -2
H H85E 0.6937 0.7809 0.5893 0.159 Uiso calc PR 0.474(12) H -2
H H85F 0.6935 0.8591 0.5661 0.159 Uiso calc PR 0.474(12) H -2
C C86 0.68681(19) 0.8154(2) 0.31200(19) 0.0472(11) Uani d D 1 I .
C C87 0.71799(19) 0.8586(2) 0.2812(2) 0.0622(14) Uani d D 1 . .
C C88A 0.6977(5) 0.8357(6) 0.2126(4) 0.089(4) Uiso d PD 0.586(14) I -1
H H88A 0.7129 0.8655 0.1882 0.134 Uiso calc PR 0.586(14) I -1
H H88B 0.6596 0.8396 0.1966 0.134 Uiso calc PR 0.586(14) I -1
H H88C 0.7079 0.7876 0.2093 0.134 Uiso calc PR 0.586(14) I -1
C C89A 0.7748(3) 0.8427(8) 0.3070(7) 0.111(5) Uiso d PD 0.586(14) I -1
H H89A 0.7815 0.7975 0.2918 0.166 Uiso calc PR 0.586(14) I -1
H H89B 0.7858 0.8419 0.3524 0.166 Uiso calc PR 0.586(14) I -1
H H89C 0.7945 0.8784 0.2937 0.166 Uiso calc PR 0.586(14) I -1
C C90A 0.7050(4) 0.9347(4) 0.2841(4) 0.076(3) Uiso d PD 0.586(14) I -1
H H90A 0.7211 0.9517 0.3267 0.114 Uiso calc PR 0.586(14) I -1
H H90B 0.6671 0.9405 0.2715 0.114 Uiso calc PR 0.586(14) I -1
H H90C 0.7185 0.9612 0.2561 0.114 Uiso calc PR 0.586(14) I -1
C C88C 0.7318(8) 0.8176(4) 0.2333(5) 0.116(7) Uiso d PRD 0.414(14) I -2
H H88D 0.7406 0.8492 0.2047 0.174 Uiso calc PR 0.414(14) I -2
H H88E 0.7020 0.7888 0.2101 0.174 Uiso calc PR 0.414(14) I -2
H H88F 0.7619 0.7879 0.2537 0.174 Uiso calc PR 0.414(14) I -2
C C89C 0.7707(4) 0.8731(8) 0.3326(6) 0.074(5) Uiso d PD 0.414(14) I -2
H H89D 0.7898 0.8296 0.3452 0.112 Uiso calc PR 0.414(14) I -2
H H89E 0.7642 0.8941 0.3684 0.112 Uiso calc PR 0.414(14) I -2
H H89F 0.7914 0.9049 0.3167 0.112 Uiso calc PR 0.414(14) I -2
C C90C 0.6928(6) 0.9260(6) 0.2546(8) 0.085(5) Uiso d PD 0.414(14) I -2
H H90D 0.6805 0.9496 0.2851 0.128 Uiso calc PR 0.414(14) I -2
H H90E 0.6631 0.9169 0.2169 0.128 Uiso calc PR 0.414(14) I -2
H H90F 0.7183 0.9553 0.2444 0.128 Uiso calc PR 0.414(14) I -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1A O5 97.22(12) n
O1 Mn1A O15 93.08(13) n
O5 Mn1A O15 167.07(13) ?
O1 Mn1A O13 96.19(12) ?
O5 Mn1A O13 87.52(13) ?
O15 Mn1A O13 99.13(12) ?
O1 Mn1A N1 177.67(13) y
O5 Mn1A N1 84.92(13) ?
O15 Mn1A N1 84.93(13) ?
O13 Mn1A N1 82.96(13) ?
O1 Mn1A O2 96.20(13) n
O5 Mn1A O2 87.01(13) ?
O15 Mn1A O2 84.13(12) ?
O13 Mn1A O2 166.99(13) ?
N1 Mn1A O2 84.81(14) ?
O1 Mn1A Mn2A 28.86(8) ?
O5 Mn1A Mn2A 79.25(9) ?
O15 Mn1A Mn2A 106.95(9) ?
O13 Mn1A Mn2A 117.51(9) ?
N1 Mn1A Mn2A 153.17(10) ?
O2 Mn1A Mn2A 72.94(9) ?
O1 Mn2A O8 94.26(12) ?
O1 Mn2A O3 95.39(12) ?
O8 Mn2A O3 170.27(12) ?
O1 Mn2A N2 178.47(15) y
O8 Mn2A N2 84.88(14) ?
O3 Mn2A N2 85.44(13) ?
O1 Mn2A O6 96.73(12) ?
O8 Mn2A O6 92.40(13) ?
O3 Mn2A O6 87.68(13) ?
N2 Mn2A O6 84.58(13) ?
O1 Mn2A O4 96.51(12) ?
O8 Mn2A O4 89.39(13) ?
O3 Mn2A O4 88.31(13) ?
N2 Mn2A O4 82.23(13) ?
O6 Mn2A O4 166.47(12) ?
O1 Mn2A Mn1A 28.79(9) ?
O8 Mn2A Mn1A 109.80(9) ?
O3 Mn2A Mn1A 78.52(9) ?
N2 Mn2A Mn1A 150.64(11) ?
O6 Mn2A Mn1A 118.76(9) ?
O4 Mn2A Mn1A 72.95(8) ?
O1 Mn3A O12 93.75(12) ?
O1 Mn3A O9 90.95(11) ?
O12 Mn3A O9 89.61(14) ?
O1 Mn3A O14 89.54(11) ?
O12 Mn3A O14 99.21(13) ?
O9 Mn3A O14 171.12(14) ?
O1 Mn3A O7 95.15(12) ?
O12 Mn3A O7 170.04(13) ?
O9 Mn3A O7 85.80(14) ?
O14 Mn3A O7 85.32(13) ?
O1 Mn3A O10 172.46(13) ?
O12 Mn3A O10 85.81(14) ?
O9 Mn3A O10 96.57(13) ?
O14 Mn3A O10 83.11(13) ?
O7 Mn3A O10 85.94(14) ?
Mn1A O1 Mn2A 122.36(15) y
Mn1A O1 Mn3A 118.09(14) y
Mn2A O1 Mn3A 119.55(14) y
C6 O2 Mn1A 128.5(3) ?
C6 O3 Mn2A 128.3(3) ?
C11 O4 Mn2A 130.0(3) ?
C11 O5 Mn1A 126.2(3) ?
C21 O6 Mn2A 139.2(3) ?
C21 O7 Mn3A 126.2(3) ?
C26 O8 Mn2A 131.6(3) ?
C26 O9 Mn3A 131.8(3) ?
C31 O10 Mn3A 129.1(4) ?
C31 O11 H11 109.5 ?
C36 O12 Mn3A 127.4(3) ?
C36 O13 Mn1A 135.3(3) ?
C41 O14 Mn3A 128.2(3) ?
C41 O15 Mn1A 130.8(3) ?
C5 N1 C1 117.8(4) ?
C5 N1 Mn1A 121.9(3) ?
C1 N1 Mn1A 120.2(3) ?
C16 N2 C20 118.4(4) ?
C16 N2 Mn2A 121.4(3) ?
C20 N2 Mn2A 120.2(3) ?
N1 C1 C2 122.1(5) ?
N1 C1 H1 118.9 ?
C2 C1 H1 118.9 ?
C3 C2 C1 120.0(6) ?
C3 C2 H2 120.0 ?
C1 C2 H2 120.0 ?
C2 C3 C4 117.9(5) ?
C2 C3 H3 121.0 ?
C4 C3 H3 121.0 ?
C3 C4 C5 119.8(5) ?
C3 C4 H4 120.1 ?
C5 C4 H4 120.1 ?
N1 C5 C4 122.2(5) ?
N1 C5 H5 118.9 ?
C4 C5 H5 118.9 ?
O2 C6 O3 124.3(4) ?
O2 C6 C7 118.1(4) ?
O3 C6 C7 117.5(4) ?
C9C C7 C10A 69.4(8) ?
C9C C7 C8A 126.9(9) ?
C10A C7 C8A 115.1(8) ?
C9C C7 C6 112.8(7) ?
C10A C7 C6 114.4(6) ?
C8A C7 C6 111.7(6) ?
C9C C7 C8C 116.7(8) ?
C10A C7 C8C 126.5(8) ?
C6 C7 C8C 110.6(6) ?
C9C C7 C10C 105.0(8) ?
C8A C7 C10C 90.2(8) ?
C6 C7 C10C 104.6(6) ?
C8C C7 C10C 105.9(8) ?
C10A C7 C9A 104.8(7) ?
C8A C7 C9A 107.7(7) ?
C6 C7 C9A 101.9(5) ?
C8C C7 C9A 92.5(7) ?
C10C C7 C9A 139.5(7) ?
C7 C8A H8A 109.5 ?
C7 C8A H8B 109.5 ?
C7 C8A H8C 109.5 ?
C7 C9A H9A 109.5 ?
C7 C9A H9B 109.5 ?
C7 C9A H9C 109.5 ?
C7 C10A H10A 109.5 ?
C7 C10A H10B 109.5 ?
C7 C10A H10C 109.5 ?
C7 C8C H8D 109.5 ?
C7 C8C H8E 109.5 ?
H8D C8C H8E 109.5 ?
C7 C8C H8F 109.5 ?
H8D C8C H8F 109.5 ?
H8E C8C H8F 109.5 ?
C7 C9C H9D 109.5 ?
C7 C9C H9E 109.5 ?
H9D C9C H9E 109.5 ?
C7 C9C H9F 109.5 ?
H9D C9C H9F 109.5 ?
H9E C9C H9F 109.5 ?
C7 C10C H10D 109.5 ?
C7 C10C H10E 109.5 ?
H10D C10C H10E 109.5 ?
C7 C10C H10F 109.5 ?
H10D C10C H10F 109.5 ?
H10E C10C H10F 109.5 ?
O4 C11 O5 124.7(4) ?
O4 C11 C12 119.9(4) ?
O5 C11 C12 115.4(4) ?
C13 C12 C15 109.4(5) ?
C13 C12 C11 107.6(5) ?
C15 C12 C11 110.4(4) ?
C13 C12 C14 111.3(5) ?
C15 C12 C14 109.4(5) ?
C11 C12 C14 108.7(4) ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C12 C15 H15A 109.5 ?
C12 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C12 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
N2 C16 C17 121.7(5) ?
N2 C16 H16 119.1 ?
C17 C16 H16 119.1 ?
C18 C17 C16 119.3(5) ?
C18 C17 H17 120.4 ?
C16 C17 H17 120.4 ?
C17 C18 C19 119.4(5) ?
C17 C18 H18 120.3 ?
C19 C18 H18 120.3 ?
C20 C19 C18 118.6(5) ?
C20 C19 H19 120.7 ?
C18 C19 H19 120.7 ?
N2 C20 C19 122.5(5) ?
N2 C20 H20 118.7 ?
C19 C20 H20 118.7 ?
O6 C21 O7 124.5(4) ?
O6 C21 C22 116.3(4) ?
O7 C21 C22 119.2(4) ?
C24A C22 C25C 49.7(8) ?
C24A C22 C23C 126.6(9) ?
C25C C22 C23C 118.3(10) ?
C24A C22 C21 116.4(6) ?
C25C C22 C21 114.3(8) ?
C23C C22 C21 114.5(7) ?
C24A C22 C23A 114.2(7) ?
C25C C22 C23A 132.8(9) ?
C21 C22 C23A 112.0(5) ?
C24A C22 C24C 50.9(8) ?
C25C C22 C24C 100.5(9) ?
C23C C22 C24C 103.9(9) ?
C21 C22 C24C 101.9(8) ?
C23A C22 C24C 78.2(8) ?
C24A C22 C25A 103.6(6) ?
C25C C22 C25A 55.0(8) ?
C23C C22 C25A 79.2(9) ?
C21 C22 C25A 103.1(6) ?
C23A C22 C25A 105.9(6) ?
C24C C22 C25A 150.8(9) ?
C22 C23A H23A 109.5 ?
C22 C23A H23B 109.5 ?
C22 C23A H23C 109.5 ?
C22 C24A H24A 109.5 ?
C22 C24A H24B 109.5 ?
C22 C24A H24C 109.5 ?
C22 C25A H25A 109.5 ?
C22 C25A H25B 109.5 ?
C22 C25A H25C 109.5 ?
C22 C23C H23D 109.5 ?
C22 C23C H23E 109.5 ?
H23D C23C H23E 109.5 ?
C22 C23C H23F 109.5 ?
H23D C23C H23F 109.5 ?
H23E C23C H23F 109.5 ?
C22 C24C H24D 109.5 ?
C22 C24C H24E 109.5 ?
H24D C24C H24E 109.5 ?
C22 C24C H24F 109.5 ?
H24D C24C H24F 109.5 ?
H24E C24C H24F 109.5 ?
C22 C25C H25D 109.5 ?
C22 C25C H25E 109.5 ?
H25D C25C H25E 109.5 ?
C22 C25C H25F 109.5 ?
H25D C25C H25F 109.5 ?
H25E C25C H25F 109.5 ?
O9 C26 O8 124.5(4) ?
O9 C26 C27 119.7(4) ?
O8 C26 C27 115.8(4) ?
C28A C27 C29C 123.9(11) ?
C28A C27 C30C 84.9(9) ?
C29C C27 C30C 110.7(10) ?
C28A C27 C26 113.0(7) ?
C29C C27 C26 112.6(9) ?
C30C C27 C26 107.0(8) ?
C29C C27 C28C 107.5(9) ?
C30C C27 C28C 109.8(9) ?
C26 C27 C28C 109.3(7) ?
C28A C27 C30A 111.4(8) ?
C29C C27 C30A 80.6(9) ?
C26 C27 C30A 110.3(5) ?
C28C C27 C30A 132.1(8) ?
C28A C27 C29A 113.7(8) ?
C30C C27 C29A 132.8(9) ?
C26 C27 C29A 104.4(6) ?
C28C C27 C29A 91.6(8) ?
C30A C27 C29A 103.4(7) ?
C27 C28A H28A 109.5 ?
C27 C28A H28B 109.5 ?
C27 C28A H28C 109.4 ?
C27 C29A H29A 109.5 ?
C27 C29A H29B 109.5 ?
C27 C29A H29C 109.5 ?
C27 C30A H30A 109.5 ?
C27 C30A H30B 109.5 ?
C27 C30A H30C 109.5 ?
C27 C28C H28D 109.5 ?
C27 C28C H28E 109.5 ?
H28D C28C H28E 109.5 ?
C27 C28C H28F 109.5 ?
H28D C28C H28F 109.5 ?
H28E C28C H28F 109.5 ?
C27 C29C H29D 109.5 ?
C27 C29C H29E 109.5 ?
H29D C29C H29E 109.5 ?
C27 C29C H29F 109.5 ?
H29D C29C H29F 109.5 ?
H29E C29C H29F 109.5 ?
C27 C30C H30D 109.5 ?
C27 C30C H30E 109.5 ?
H30D C30C H30E 109.5 ?
C27 C30C H30F 109.5 ?
H30D C30C H30F 109.5 ?
H30E C30C H30F 109.5 ?
O10 C31 O11 123.3(5) ?
O10 C31 C32 123.7(6) ?
O11 C31 C32 112.9(6) ?
C35C C32 C34A 88.2(19) ?
C35C C32 C31 109.7(13) ?
C34A C32 C31 106.9(6) ?
C35C C32 C33C 112.3(13) ?
C34A C32 C33C 128.3(11) ?
C31 C32 C33C 109.2(7) ?
C34A C32 C35A 109.2(6) ?
C31 C32 C35A 108.9(6) ?
C33C C32 C35A 92.6(13) ?
C35C C32 C34C 112.2(13) ?
C31 C32 C34C 106.8(11) ?
C33C C32 C34C 106.6(11) ?
C35A C32 C34C 130.6(16) ?
C35C C32 C33A 132.6(15) ?
C34A C32 C33A 108.3(7) ?
C31 C32 C33A 107.3(6) ?
C35A C32 C33A 115.9(7) ?
C34C C32 C33A 83.7(15) ?
C32 C33A H33A 109.5 ?
C32 C33A H33B 109.4 ?
C32 C33A H33C 109.5 ?
C32 C34A H34A 109.5 ?
C32 C34A H34B 109.5 ?
C32 C34A H34C 109.4 ?
C32 C35A H35A 109.5 ?
C32 C35A H35B 109.5 ?
C32 C35A H35C 109.4 ?
C32 C33C H33D 109.5 ?
C32 C33C H33E 109.5 ?
H33D C33C H33E 109.5 ?
C32 C33C H33F 109.4 ?
H33D C33C H33F 109.5 ?
H33E C33C H33F 109.5 ?
C32 C34C H34D 110.0 ?
C32 C34C H34E 109.8 ?
H34D C34C H34E 109.0 ?
C32 C34C H34F 110.0 ?
H34D C34C H34F 109.0 ?
H34E C34C H34F 109.0 ?
C32 C35C H35D 110.0 ?
C32 C35C H35E 110.0 ?
H35D C35C H35E 109.0 ?
C32 C35C H35F 110.0 ?
H35D C35C H35F 109.0 ?
H35E C35C H35F 110.0 ?
O12 C36 O13 123.8(4) ?
O12 C36 C37 119.8(4) ?
O13 C36 C37 116.4(4) ?
C38 C37 C36 111.4(5) ?
C38 C37 C39 110.1(5) ?
C36 C37 C39 107.5(4) ?
C38 C37 C40 109.7(4) ?
C36 C37 C40 108.9(4) ?
C39 C37 C40 109.1(5) ?
C37 C38 H38A 109.5 ?
C37 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C37 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C37 C39 H39A 109.5 ?
C37 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C37 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C37 C40 H40A 109.5 ?
C37 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C37 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
O14 C41 O15 124.7(4) ?
O14 C41 C42 119.6(4) ?
O15 C41 C42 115.7(4) ?
C44C C42 C43A 128.6(9) ?
C44C C42 C41 115.0(8) ?
C43A C42 C41 115.7(6) ?
C44C C42 C45A 53.7(8) ?
C43A C42 C45A 115.7(8) ?
C41 C42 C45A 108.0(6) ?
C44C C42 C43C 113.5(10) ?
C41 C42 C43C 109.4(8) ?
C45A C42 C43C 142.0(10) ?
C44C C42 C45C 109.3(10) ?
C43A C42 C45C 67.4(9) ?
C41 C42 C45C 102.4(8) ?
C45A C42 C45C 58.6(9) ?
C43C C42 C45C 106.3(10) ?
C44C C42 C44A 46.4(8) ?
C43A C42 C44A 110.2(7) ?
C41 C42 C44A 105.6(6) ?
C45A C42 C44A 100.1(7) ?
C43C C42 C44A 76.0(9) ?
C45C C42 C44A 149.2(9) ?
C42 C43A H43A 109.5 ?
C42 C43A H43B 109.5 ?
C42 C43A H43C 109.5 ?
C42 C44A H44A 109.5 ?
C42 C44A H44B 109.5 ?
C42 C44A H44C 109.5 ?
C42 C45A H45A 109.5 ?
C42 C45A H45B 109.5 ?
C42 C45A H45C 109.5 ?
C42 C43C H43D 109.5 ?
C42 C43C H43E 109.5 ?
H43D C43C H43E 109.5 ?
C42 C43C H43F 109.5 ?
H43D C43C H43F 109.5 ?
H43E C43C H43F 109.5 ?
C42 C44C H44D 109.5 ?
C42 C44C H44E 109.5 ?
H44D C44C H44E 109.5 ?
C42 C44C H44F 109.5 ?
H44D C44C H44F 109.5 ?
H44E C44C H44F 109.5 ?
C42 C45C H45D 109.5 ?
C42 C45C H45E 109.5 ?
H45D C45C H45E 109.5 ?
C42 C45C H45F 109.5 ?
H45D C45C H45F 109.5 ?
H45E C45C H45F 109.5 ?
O16 Mn1B O28 96.01(13) n
O16 Mn1B O19 95.17(12) ?
O28 Mn1B O19 168.71(13) ?
O16 Mn1B N3 178.90(14) y
O28 Mn1B N3 84.62(14) ?
O19 Mn1B N3 84.18(14) ?
O16 Mn1B O30 97.78(12) ?
O28 Mn1B O30 91.71(13) ?
O19 Mn1B O30 88.33(12) ?
N3 Mn1B O30 83.09(14) ?
O16 Mn1B O17 94.07(12) ?
O28 Mn1B O17 84.78(12) ?
O19 Mn1B O17 92.87(12) ?
N3 Mn1B O17 85.09(14) ?
O30 Mn1B O17 167.94(13) ?
O16 Mn1B Mn2B 27.68(8) ?
O28 Mn1B Mn2B 110.04(10) ?
O19 Mn1B Mn2B 79.56(9) ?
N3 Mn1B Mn2B 151.22(11) ?
O30 Mn1B Mn2B 119.70(9) ?
O17 Mn1B Mn2B 72.28(8) ?
O16 Mn2B O21 95.90(12) ?
O16 Mn2B O18 94.97(12) ?
O21 Mn2B O18 168.63(13) ?
O16 Mn2B N4 176.27(14) y
O21 Mn2B N4 84.85(13) ?
O18 Mn2B N4 84.52(12) ?
O16 Mn2B O20 92.46(12) ?
O21 Mn2B O20 89.72(12) ?
O18 Mn2B O20 93.16(12) ?
N4 Mn2B O20 83.88(13) ?
O16 Mn2B O23 96.62(12) ?
O21 Mn2B O23 90.67(12) ?
O18 Mn2B O23 84.76(12) ?
N4 Mn2B O23 87.02(13) ?
O20 Mn2B O23 170.82(11) ?
O16 Mn2B Mn1B 27.71(9) ?
O21 Mn2B Mn1B 112.65(9) ?
O18 Mn2B Mn1B 78.66(9) ?
N4 Mn2B Mn1B 148.95(10) ?
O20 Mn2B Mn1B 71.32(8) ?
O23 Mn2B Mn1B 116.83(8) ?
O16 Mn3B O29 98.38(12) ?
O16 Mn3B O22 93.07(11) ?
O29 Mn3B O22 92.58(12) ?
O16 Mn3B O27 91.68(11) ?
O29 Mn3B O27 91.55(12) ?
O22 Mn3B O27 173.19(12) ?
O16 Mn3B O24 90.08(11) ?
O29 Mn3B O24 170.89(12) ?
O22 Mn3B O24 90.30(12) ?
O27 Mn3B O24 84.82(12) ?
O16 Mn3B O25 170.09(11) ?
O29 Mn3B O25 89.31(12) ?
O22 Mn3B O25 92.81(11) ?
O27 Mn3B O25 81.82(11) ?
O24 Mn3B O25 81.92(11) ?
Mn1B O16 Mn2B 124.60(15) y
Mn1B O16 Mn3B 115.50(13) y
Mn2B O16 Mn3B 119.88(14) y
C51 O17 Mn1B 126.9(3) ?
C51 O18 Mn2B 130.6(3) ?
C56 O19 Mn1B 128.7(3) ?
C56 O20 Mn2B 128.3(3) ?
C66 O21 Mn2B 132.1(3) ?
C66 O22 Mn3B 132.4(3) ?
C71 O23 Mn2B 133.0(3) ?
C71 O24 Mn3B 129.6(3) ?
C76 O25 Mn3B 129.4(3) ?
C76 O26 H26 109.5 ?
C81 O27 Mn3B 132.2(3) ?
C81 O28 Mn1B 129.8(3) ?
C86 O29 Mn3B 122.7(3) ?
C86 O30 Mn1B 139.4(3) ?
C50 N3 C46 118.3(5) ?
C50 N3 Mn1B 119.8(4) ?
C46 N3 Mn1B 121.9(4) ?
C65 N4 C61 117.8(4) ?
C65 N4 Mn2B 122.1(3) ?
C61 N4 Mn2B 120.0(3) ?
N3 C46 C47 122.5(6) ?
N3 C46 H46 118.7 ?
C47 C46 H46 118.7 ?
C46 C47 C48 118.8(6) ?
C46 C47 H47 120.6 ?
C48 C47 H47 120.6 ?
C49 C48 C47 118.5(6) ?
C49 C48 H48 120.8 ?
C47 C48 H48 120.8 ?
C48 C49 C50 119.8(7) ?
C48 C49 H49 120.1 ?
C50 C49 H49 120.1 ?
N3 C50 C49 122.2(6) ?
N3 C50 H50 118.9 ?
C49 C50 H50 118.9 ?
O17 C51 O18 124.6(4) ?
O17 C51 C52 120.2(4) ?
O18 C51 C52 115.3(4) ?
C53A C52 C54C 69.1(7) ?
C53A C52 C55C 129.1(7) ?
C54C C52 C55C 112.9(7) ?
C53A C52 C55A 114.8(7) ?
C54C C52 C55A 127.9(7) ?
C53A C52 C51 111.0(6) ?
C54C C52 C51 114.8(6) ?
C55C C52 C51 112.6(5) ?
C55A C52 C51 111.3(5) ?
C54C C52 C53C 105.4(7) ?
C55C C52 C53C 107.4(6) ?
C55A C52 C53C 86.6(7) ?
C51 C52 C53C 102.6(5) ?
C53A C52 C54A 107.1(7) ?
C55C C52 C54A 86.1(6) ?
C55A C52 C54A 107.6(6) ?
C51 C52 C54A 104.4(5) ?
C53C C52 C54A 142.0(7) ?
C52 C53A H53A 109.5 ?
C52 C53A H53B 109.5 ?
C52 C53A H53C 109.5 ?
C52 C54A H54A 109.5 ?
C52 C54A H54B 109.5 ?
C52 C54A H54C 109.5 ?
C52 C55A H55A 109.5 ?
C52 C55A H55B 109.5 ?
C52 C55A H55C 109.5 ?
C52 C53C H53D 109.5 ?
C52 C53C H53E 109.5 ?
H53D C53C H53E 109.5 ?
C52 C53C H53F 109.5 ?
H53D C53C H53F 109.5 ?
H53E C53C H53F 109.5 ?
C52 C54C H54D 109.5 ?
C52 C54C H54E 109.5 ?
H54D C54C H54E 109.5 ?
C52 C54C H54F 109.5 ?
H54D C54C H54F 109.5 ?
H54E C54C H54F 109.5 ?
C52 C55C H55D 109.5 ?
C52 C55C H55E 109.5 ?
H55D C55C H55E 109.5 ?
C52 C55C H55F 109.5 ?
H55D C55C H55F 109.5 ?
H55E C55C H55F 109.5 ?
O20 C56 O19 124.2(4) ?
O20 C56 C57 118.4(4) ?
O19 C56 C57 117.3(4) ?
C58 C57 C59 110.3(5) ?
C58 C57 C56 111.4(4) ?
C59 C57 C56 105.4(4) ?
C58 C57 C60 110.0(5) ?
C59 C57 C60 110.0(4) ?
C56 C57 C60 109.8(4) ?
C57 C58 H58A 109.5 ?
C57 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
C57 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
C57 C59 H59A 109.5 ?
C57 C59 H59B 109.5 ?
H59A C59 H59B 109.5 ?
C57 C59 H59C 109.5 ?
H59A C59 H59C 109.5 ?
H59B C59 H59C 109.5 ?
C57 C60 H60A 109.5 ?
C57 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C57 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
N4 C61 C62 122.4(5) ?
N4 C61 H61 118.8 ?
C62 C61 H61 118.8 ?
C63 C62 C61 119.1(5) ?
C63 C62 H62 120.5 ?
C61 C62 H62 120.5 ?
C62 C63 C64 119.2(5) ?
C62 C63 H63 120.4 ?
C64 C63 H63 120.4 ?
C63 C64 C65 119.3(5) ?
C63 C64 H64 120.3 ?
C65 C64 H64 120.3 ?
N4 C65 C64 122.2(4) ?
N4 C65 H65 118.9 ?
C64 C65 H65 118.9 ?
O22 C66 O21 124.7(4) ?
O22 C66 C67 118.9(4) ?
O21 C66 C67 116.4(4) ?
C68C C67 C69A 143.0(9) ?
C68C C67 C69C 116.1(9) ?
C68C C67 C66 107.8(7) ?
C69A C67 C66 108.5(6) ?
C69C C67 C66 110.7(6) ?
C68C C67 C70A 58.9(8) ?
C69A C67 C70A 112.8(7) ?
C69C C67 C70A 136.4(7) ?
C66 C67 C70A 111.6(5) ?
C68C C67 C70C 111.0(9) ?
C69A C67 C70C 65.7(9) ?
C69C C67 C70C 105.3(9) ?
C66 C67 C70C 105.4(8) ?
C70A C67 C70C 53.0(8) ?
C68C C67 C68A 49.0(8) ?
C69A C67 C68A 110.6(7) ?
C69C C67 C68A 70.9(7) ?
C66 C67 C68A 109.1(5) ?
C70A C67 C68A 104.2(6) ?
C70C C67 C68A 144.3(9) ?
C67 C68A H68A 109.5 ?
C67 C68A H68B 109.5 ?
C67 C68A H68C 109.5 ?
C67 C69A H69A 109.5 ?
C67 C69A H69B 109.5 ?
C67 C69A H69C 109.5 ?
C67 C70A H70A 109.5 ?
C67 C70A H70B 109.5 ?
C67 C70A H70C 109.5 ?
C67 C68C H68D 109.5 ?
C67 C68C H68E 109.5 ?
H68D C68C H68E 109.5 ?
C67 C68C H68F 109.5 ?
H68D C68C H68F 109.5 ?
H68E C68C H68F 109.5 ?
C67 C69C H69D 109.5 ?
C67 C69C H69E 109.5 ?
H69D C69C H69E 109.5 ?
C67 C69C H69F 109.5 ?
H69D C69C H69F 109.5 ?
H69E C69C H69F 109.5 ?
C67 C70C H70D 109.4 ?
C67 C70C H70E 109.5 ?
H70D C70C H70E 109.5 ?
C67 C70C H70F 109.5 ?
H70D C70C H70F 109.5 ?
H70E C70C H70F 109.5 ?
O23 C71 O24 123.8(4) ?
O23 C71 C72 118.8(4) ?
O24 C71 C72 117.4(4) ?
C73 C72 C71 111.0(4) ?
C73 C72 C74 109.4(4) ?
C71 C72 C74 108.8(4) ?
C73 C72 C75 109.5(4) ?
C71 C72 C75 108.7(4) ?
C74 C72 C75 109.3(4) ?
C72 C73 H73A 109.5 ?
C72 C73 H73B 109.5 ?
H73A C73 H73B 109.5 ?
C72 C73 H73C 109.5 ?
H73A C73 H73C 109.5 ?
H73B C73 H73C 109.5 ?
C72 C74 H74A 109.5 ?
C72 C74 H74B 109.5 ?
H74A C74 H74B 109.5 ?
C72 C74 H74C 109.5 ?
H74A C74 H74C 109.5 ?
H74B C74 H74C 109.5 ?
C72 C75 H75A 109.5 ?
C72 C75 H75B 109.5 ?
H75A C75 H75B 109.5 ?
C72 C75 H75C 109.5 ?
H75A C75 H75C 109.5 ?
H75B C75 H75C 109.5 ?
O25 C76 O26 121.5(4) ?
O25 C76 C77 123.2(4) ?
O26 C76 C77 115.2(4) ?
C79A C77 C80A 116.2(6) ?
C79A C77 C78C 67.6(11) ?
C80A C77 C78C 133.7(10) ?
C79A C77 C80C 130.8(9) ?
C78C C77 C80C 113.6(11) ?
C79A C77 C76 113.1(5) ?
C80A C77 C76 108.7(5) ?
C78C C77 C76 111.0(9) ?
C80C C77 C76 111.5(8) ?
C80A C77 C79C 83.9(9) ?
C78C C77 C79C 106.3(10) ?
C80C C77 C79C 107.5(10) ?
C76 C77 C79C 106.5(7) ?
C79A C77 C78A 105.7(5) ?
C80A C77 C78A 109.0(5) ?
C80C C77 C78A 83.1(10) ?
C76 C77 C78A 103.3(5) ?
C79C C77 C78A 141.5(9) ?
C77 C78A H78A 109.5 ?
C77 C78A H78B 109.5 ?
C77 C78A H78C 109.5 ?
C77 C79A H79A 109.5 ?
C77 C79A H79B 109.4 ?
C77 C79A H79C 109.5 ?
C77 C80A H80A 109.5 ?
C77 C80A H80B 109.5 ?
C77 C80A H80C 109.5 ?
C77 C78C H78D 110.4 ?
C77 C78C H78E 110.2 ?
H78D C78C H78E 108.6 ?
C77 C78C H78F 110.5 ?
H78D C78C H78F 108.5 ?
H78E C78C H78F 108.6 ?
C77 C79C H79D 109.5 ?
C77 C79C H79E 109.4 ?
H79D C79C H79E 109.5 ?
C77 C79C H79F 109.5 ?
H79D C79C H79F 109.5 ?
H79E C79C H79F 109.5 ?
C77 C80C H80D 109.4 ?
C77 C80C H80E 109.5 ?
H80D C80C H80E 109.5 ?
C77 C80C H80F 109.5 ?
H80D C80C H80F 109.5 ?
H80E C80C H80F 109.5 ?
O27 C81 O28 124.3(4) ?
O27 C81 C82 119.8(4) ?
O28 C81 C82 115.8(4) ?
C83A C82 C84C 136.9(9) ?
C83A C82 C85C 67.2(8) ?
C84C C82 C85C 113.7(9) ?
C83A C82 C81 111.4(6) ?
C84C C82 C81 108.5(7) ?
C85C C82 C81 109.2(6) ?
C83A C82 C84A 112.6(8) ?
C85C C82 C84A 140.3(8) ?
C81 C82 C84A 107.3(6) ?
C83A C82 C85A 110.2(8) ?
C84C C82 C85A 70.4(8) ?
C85C C82 C85A 46.6(7) ?
C81 C82 C85A 108.9(6) ?
C84A C82 C85A 106.3(7) ?
C84C C82 C83C 109.2(8) ?
C85C C82 C83C 104.8(8) ?
C81 C82 C83C 111.4(6) ?
C84A C82 C83C 75.3(7) ?
C85A C82 C83C 137.0(8) ?
C82 C83A H83A 109.5 ?
C82 C83A H83B 109.5 ?
C82 C83A H83C 109.5 ?
C82 C84A H84A 109.5 ?
C82 C84A H84B 109.5 ?
C82 C84A H84C 109.5 ?
C82 C85A H85A 109.5 ?
C82 C85A H85B 109.5 ?
C82 C85A H85C 109.5 ?
C82 C83C H83D 109.5 ?
C82 C83C H83E 109.5 ?
H83D C83C H83E 109.5 ?
C82 C83C H83F 109.5 ?
H83D C83C H83F 109.5 ?
H83E C83C H83F 109.5 ?
C82 C84C H84D 109.5 ?
C82 C84C H84E 109.5 ?
H84D C84C H84E 109.5 ?
C82 C84C H84F 109.5 ?
H84D C84C H84F 109.5 ?
H84E C84C H84F 109.5 ?
C82 C85C H85D 109.5 ?
C82 C85C H85E 109.5 ?
H85D C85C H85E 109.5 ?
C82 C85C H85F 109.5 ?
H85D C85C H85F 109.5 ?
H85E C85C H85F 109.5 ?
O29 C86 O30 124.1(4) ?
O29 C86 C87 119.4(4) ?
O30 C86 C87 116.5(4) ?
C89A C87 C88C 72.6(8) ?
C89A C87 C90C 127.7(9) ?
C88C C87 C90C 110.7(8) ?
C89A C87 C86 111.7(6) ?
C88C C87 C86 111.3(6) ?
C90C C87 C86 114.4(7) ?
C89A C87 C90A 114.0(7) ?
C88C C87 C90A 131.5(6) ?
C86 C87 C90A 109.8(5) ?
C89A C87 C88A 108.4(7) ?
C90C C87 C88A 82.8(8) ?
C86 C87 C88A 104.4(5) ?
C90A C87 C88A 108.1(6) ?
C88C C87 C89C 104.9(8) ?
C90C C87 C89C 109.4(8) ?
C86 C87 C89C 105.5(6) ?
C90A C87 C89C 87.7(7) ?
C88A C87 C89C 138.7(8) ?
C87 C88A H88A 109.5 ?
C87 C88A H88B 109.5 ?
C87 C88A H88C 109.5 ?
C87 C89A H89A 109.5 ?
C87 C89A H89B 109.5 ?
C87 C89A H89C 109.5 ?
C87 C90A H90A 109.5 ?
C87 C90A H90B 109.5 ?
C87 C90A H90C 109.5 ?
C87 C88C H88D 109.5 ?
C87 C88C H88E 109.5 ?
H88D C88C H88E 109.5 ?
C87 C88C H88F 109.5 ?
H88D C88C H88F 109.5 ?
H88E C88C H88F 109.5 ?
C87 C89C H89D 109.5 ?
C87 C89C H89E 109.5 ?
H89D C89C H89E 109.5 ?
C87 C89C H89F 109.5 ?
H89D C89C H89F 109.5 ?
H89E C89C H89F 109.5 ?
C87 C90C H90D 109.5 ?
C87 C90C H90E 109.5 ?
H90D C90C H90E 109.5 ?
C87 C90C H90F 109.5 ?
H90D C90C H90F 109.5 ?
H90E C90C H90F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1A O1 1.810(3) y
Mn1A O2 2.140(3) y
Mn1A O5 2.004(3) y
Mn1A O13 2.076(3) y
Mn1A O15 2.008(3) y
Mn1A N1 2.084(4) n
Mn1A Mn2A 3.1743(9) n
Mn2A O1 1.814(3) y
Mn2A O3 1.978(3) y
Mn2A O4 2.167(3) y
Mn2A O6 2.145(3) y
Mn2A O8 1.960(3) y
Mn2A N2 2.081(3) n
Mn3A O1 2.124(3) y
Mn3A O7 2.207(3) y
Mn3A O9 2.130(3) y
Mn3A O10 2.224(4) y
Mn3A O12 2.129(4) y
Mn3A O14 2.169(3) y
O2 C6 1.251(6) ?
O3 C6 1.282(6) ?
O4 C11 1.247(5) ?
O5 C11 1.280(5) ?
O6 C21 1.247(5) ?
O7 C21 1.271(5) ?
O8 C26 1.286(5) ?
O9 C26 1.244(5) ?
O10 C31 1.198(7) ?
O11 C31 1.315(7) ?
O11 H11 0.8400 ?
O12 C36 1.247(6) ?
O13 C36 1.272(5) ?
O14 C41 1.249(6) ?
O15 C41 1.282(5) ?
N1 C5 1.329(6) ?
N1 C1 1.333(6) ?
N2 C16 1.339(6) ?
N2 C20 1.347(6) ?
C1 C2 1.378(7) ?
C1 H1 0.9500 ?
C2 C3 1.358(8) ?
C2 H2 0.9500 ?
C3 C4 1.365(8) ?
C3 H3 0.9500 ?
C4 C5 1.380(7) ?
C4 H4 0.9500 ?
C5 H5 0.9500 ?
C6 C7 1.518(6) ?
C7 C9C 1.457(8) ?
C7 C10A 1.465(8) ?
C7 C8A 1.498(8) ?
C7 C8C 1.526(8) ?
C7 C10C 1.588(8) ?
C7 C9A 1.610(8) ?
C8A H8A 0.9800 ?
C8A H8B 0.9800 ?
C8A H8C 0.9800 ?
C9A H9A 0.9800 ?
C9A H9B 0.9800 ?
C9A H9C 0.9800 ?
C10A H10A 0.9800 ?
C10A H10B 0.9800 ?
C10A H10C 0.9800 ?
C8C H8D 0.9800 ?
C8C H8E 0.9800 ?
C8C H8F 0.9800 ?
C9C H9D 0.9800 ?
C9C H9E 0.9800 ?
C9C H9F 0.9800 ?
C10C H10D 0.9800 ?
C10C H10E 0.9800 ?
C10C H10F 0.9800 ?
C11 C12 1.522(7) ?
C12 C13 1.511(8) ?
C12 C15 1.522(7) ?
C12 C14 1.536(7) ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C13 H13C 0.9800 ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C14 H14C 0.9800 ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C15 H15C 0.9800 ?
C16 C17 1.380(6) ?
C16 H16 0.9500 ?
C17 C18 1.371(7) ?
C17 H17 0.9500 ?
C18 C19 1.374(8) ?
C18 H18 0.9500 ?
C19 C20 1.372(6) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C21 C22 1.498(7) ?
C22 C24A 1.471(7) ?
C22 C25C 1.485(8) ?
C22 C23C 1.490(8) ?
C22 C23A 1.499(7) ?
C22 C24C 1.606(9) ?
C22 C25A 1.608(8) ?
C23A H23A 0.9800 ?
C23A H23B 0.9800 ?
C23A H23C 0.9800 ?
C24A H24A 0.9800 ?
C24A H24B 0.9800 ?
C24A H24C 0.9800 ?
C25A H25A 0.9800 ?
C25A H25B 0.9800 ?
C25A H25C 0.9800 ?
C23C H23D 0.9800 ?
C23C H23E 0.9800 ?
C23C H23F 0.9800 ?
C24C H24D 0.9800 ?
C24C H24E 0.9800 ?
C24C H24F 0.9800 ?
C25C H25D 0.9800 ?
C25C H25E 0.9800 ?
C25C H25F 0.9800 ?
C26 C27 1.513(7) ?
C27 C28A 1.461(13) ?
C27 C29C 1.504(9) ?
C27 C30C 1.509(9) ?
C27 C28C 1.539(8) ?
C27 C30A 1.543(10) ?
C27 C29A 1.601(12) ?
C28A H28A 0.9800 ?
C28A H28B 0.9800 ?
C28A H28C 0.9800 ?
C29A H29A 0.9800 ?
C29A H29B 0.9800 ?
C29A H29C 0.9800 ?
C30A H30A 0.9800 ?
C30A H30B 0.9800 ?
C30A H30C 0.9800 ?
C28C H28D 0.9800 ?
C28C H28E 0.9800 ?
C28C H28F 0.9800 ?
C29C H29D 0.9800 ?
C29C H29E 0.9800 ?
C29C H29F 0.9800 ?
C30C H30D 0.9800 ?
C30C H30E 0.9800 ?
C30C H30F 0.9800 ?
C31 C32 1.516(8) ?
C32 C35C 1.506(9) ?
C32 C34A 1.510(10) ?
C32 C33C 1.518(7) ?
C32 C35A 1.522(7) ?
C32 C34C 1.522(9) ?
C32 C33A 1.536(8) ?
C33A H33A 0.9800 ?
C33A H33B 0.9800 ?
C33A H33C 0.9800 ?
C34A H34A 0.9800 ?
C34A H34B 0.9800 ?
C34A H34C 0.9800 ?
C35A H35A 0.9800 ?
C35A H35B 0.9800 ?
C35A H35C 0.9800 ?
C33C H33D 0.9800 ?
C33C H33E 0.9800 ?
C33C H33F 0.9800 ?
C34C H34D 0.9847 ?
C34C H34E 0.9846 ?
C34C H34F 0.9847 ?
C35C H35D 0.9900 ?
C35C H35E 0.9800 ?
C35C H35F 0.9800 ?
C36 C37 1.522(7) ?
C37 C38 1.521(7) ?
C37 C39 1.533(7) ?
C37 C40 1.547(7) ?
C38 H38A 0.9800 ?
C38 H38B 0.9800 ?
C38 H38C 0.9800 ?
C39 H39A 0.9800 ?
C39 H39B 0.9800 ?
C39 H39C 0.9800 ?
C40 H40A 0.9800 ?
C40 H40B 0.9800 ?
C40 H40C 0.9800 ?
C41 C42 1.516(7) ?
C42 C44C 1.471(8) ?
C42 C43A 1.474(8) ?
C42 C45A 1.525(8) ?
C42 C43C 1.524(9) ?
C42 C45C 1.555(9) ?
C42 C44A 1.568(8) ?
C43A H43A 0.9800 ?
C43A H43B 0.9800 ?
C43A H43C 0.9800 ?
C44A H44A 0.9800 ?
C44A H44B 0.9800 ?
C44A H44C 0.9800 ?
C45A H45A 0.9800 ?
C45A H45B 0.9800 ?
C45A H45C 0.9800 ?
C43C H43D 0.9800 ?
C43C H43E 0.9800 ?
C43C H43F 0.9800 ?
C44C H44D 0.9800 ?
C44C H44E 0.9800 ?
C44C H44F 0.9800 ?
C45C H45D 0.9800 ?
C45C H45E 0.9800 ?
C45C H45F 0.9800 ?
Mn1B O16 1.818(3) y
Mn1B O17 2.198(3) y
Mn1B O19 1.967(3) y
Mn1B O28 1.962(3) y
Mn1B O30 2.119(3) y
Mn1B N3 2.094(4) n
Mn1B Mn2B 3.2171(9) n
Mn2B O16 1.816(3) y
Mn2B O18 1.966(3) y
Mn2B O20 2.162(3) y
Mn2B O21 1.960(3) y
Mn2B O23 2.174(3) y
Mn2B N4 2.089(4) n
Mn3B O16 2.109(3) y
Mn3B O22 2.133(3) y
Mn3B O24 2.221(3) y
Mn3B O25 2.251(3) y
Mn3B O27 2.177(3) y
Mn3B O29 2.131(3) y
O17 C51 1.246(5) ?
O18 C51 1.277(5) ?
O19 C56 1.276(5) ?
O20 C56 1.246(5) ?
O21 C66 1.276(5) ?
O22 C66 1.244(5) ?
O23 C71 1.249(5) ?
O24 C71 1.269(5) ?
O25 C76 1.222(5) ?
O26 C76 1.320(5) ?
O26 H26 0.8400 ?
O27 C81 1.239(5) ?
O28 C81 1.282(5) ?
O29 C86 1.255(5) ?
O30 C86 1.269(5) ?
N3 C50 1.329(7) ?
N3 C46 1.343(6) ?
N4 C65 1.341(6) ?
N4 C61 1.348(5) ?
C46 C47 1.371(8) ?
C46 H46 0.9500 ?
C47 C48 1.393(10) ?
C47 H47 0.9500 ?
C48 C49 1.360(10) ?
C48 H48 0.9500 ?
C49 C50 1.380(8) ?
C49 H49 0.9500 ?
C50 H50 0.9500 ?
C51 C52 1.522(6) ?
C52 C53A 1.473(8) ?
C52 C54C 1.485(8) ?
C52 C55C 1.506(7) ?
C52 C55A 1.510(7) ?
C52 C53C 1.575(8) ?
C52 C54A 1.579(7) ?
C53A H53A 0.9800 ?
C53A H53B 0.9800 ?
C53A H53C 0.9800 ?
C54A H54A 0.9800 ?
C54A H54B 0.9800 ?
C54A H54C 0.9800 ?
C55A H55A 0.9800 ?
C55A H55B 0.9800 ?
C55A H55C 0.9800 ?
C53C H53D 0.9800 ?
C53C H53E 0.9800 ?
C53C H53F 0.9800 ?
C54C H54D 0.9800 ?
C54C H54E 0.9800 ?
C54C H54F 0.9800 ?
C55C H55D 0.9800 ?
C55C H55E 0.9800 ?
C55C H55F 0.9800 ?
C56 C57 1.529(6) ?
C57 C58 1.523(7) ?
C57 C59 1.527(7) ?
C57 C60 1.533(7) ?
C58 H58A 0.9800 ?
C58 H58B 0.9800 ?
C58 H58C 0.9800 ?
C59 H59A 0.9800 ?
C59 H59B 0.9800 ?
C59 H59C 0.9800 ?
C60 H60A 0.9800 ?
C60 H60B 0.9800 ?
C60 H60C 0.9800 ?
C61 C62 1.381(6) ?
C61 H61 0.9500 ?
C62 C63 1.365(7) ?
C62 H62 0.9500 ?
C63 C64 1.371(7) ?
C63 H63 0.9500 ?
C64 C65 1.382(7) ?
C64 H64 0.9500 ?
C65 H65 0.9500 ?
C66 C67 1.517(6) ?
C67 C68C 1.483(8) ?
C67 C69A 1.489(8) ?
C67 C69C 1.509(8) ?
C67 C70A 1.518(7) ?
C67 C70C 1.550(9) ?
C67 C68A 1.551(7) ?
C68A H68A 0.9800 ?
C68A H68B 0.9800 ?
C68A H68C 0.9800 ?
C69A H69A 0.9800 ?
C69A H69B 0.9800 ?
C69A H69C 0.9800 ?
C70A H70A 0.9800 ?
C70A H70B 0.9800 ?
C70A H70C 0.9800 ?
C68C H68D 0.9800 ?
C68C H68E 0.9800 ?
C68C H68F 0.9800 ?
C69C H69D 0.9800 ?
C69C H69E 0.9800 ?
C69C H69F 0.9800 ?
C70C H70D 0.9800 ?
C70C H70E 0.9800 ?
C70C H70F 0.9800 ?
C71 C72 1.519(6) ?
C72 C73 1.516(6) ?
C72 C74 1.531(6) ?
C72 C75 1.532(6) ?
C73 H73A 0.9800 ?
C73 H73B 0.9800 ?
C73 H73C 0.9800 ?
C74 H74A 0.9800 ?
C74 H74B 0.9800 ?
C74 H74C 0.9800 ?
C75 H75A 0.9800 ?
C75 H75B 0.9800 ?
C75 H75C 0.9800 ?
C76 C77 1.509(6) ?
C77 C79A 1.478(9) ?
C77 C80A 1.493(7) ?
C77 C78C 1.499(7) ?
C77 C80C 1.500(9) ?
C77 C79C 1.556(9) ?
C77 C78A 1.565(7) ?
C78A H78A 0.9800 ?
C78A H78B 0.9800 ?
C78A H78C 0.9800 ?
C79A H79A 0.9800 ?
C79A H79B 0.9800 ?
C79A H79C 0.9800 ?
C80A H80A 0.9800 ?
C80A H80B 0.9800 ?
C80A H80C 0.9800 ?
C78C H78D 0.9888 ?
C78C H78E 0.9887 ?
C78C H78F 0.9890 ?
C79C H79D 0.9800 ?
C79C H79E 0.9800 ?
C79C H79F 0.9800 ?
C80C H80D 0.9800 ?
C80C H80E 0.9800 ?
C80C H80F 0.9800 ?
C81 C82 1.512(6) ?
C82 C83A 1.493(8) ?
C82 C84C 1.505(8) ?
C82 C85C 1.506(8) ?
C82 C84A 1.523(8) ?
C82 C85A 1.540(8) ?
C82 C83C 1.544(8) ?
C83A H83A 0.9800 ?
C83A H83B 0.9800 ?
C83A H83C 0.9800 ?
C84A H84A 0.9800 ?
C84A H84B 0.9800 ?
C84A H84C 0.9800 ?
C85A H85A 0.9800 ?
C85A H85B 0.9800 ?
C85A H85C 0.9800 ?
C83C H83D 0.9800 ?
C83C H83E 0.9800 ?
C83C H83F 0.9800 ?
C84C H84D 0.9800 ?
C84C H84E 0.9800 ?
C84C H84F 0.9800 ?
C85C H85D 0.9800 ?
C85C H85E 0.9800 ?
C85C H85F 0.9800 ?
C86 C87 1.517(6) ?
C87 C89A 1.490(8) ?
C87 C88C 1.496(7) ?
C87 C90C 1.502(8) ?
C87 C90A 1.519(6) ?
C87 C88A 1.544(7) ?
C87 C89C 1.546(8) ?
C88A H88A 0.9800 ?
C88A H88B 0.9800 ?
C88A H88C 0.9800 ?
C89A H89A 0.9800 ?
C89A H89B 0.9800 ?
C89A H89C 0.9800 ?
C90A H90A 0.9800 ?
C90A H90B 0.9800 ?
C90A H90C 0.9800 ?
C88C H88D 0.9800 ?
C88C H88E 0.9799 ?
C88C H88F 0.9800 ?
C89C H89D 0.9800 ?
C89C H89E 0.9800 ?
C89C H89F 0.9800 ?
C90C H90D 0.9800 ?
C90C H90E 0.9800 ?
C90C H90F 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 H11 O7 0.84 1.770 2.605(5) 172 y
O26 H26 O24 0.84 1.73 2.560(4) 170 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O5 Mn1A Mn2A O1 -127.6(2)
O15 Mn1A Mn2A O1 64.1(2)
O13 Mn1A Mn2A O1 -46.1(2)
N1 Mn1A Mn2A O1 177.6(3)
O2 Mn1A Mn2A O1 142.3(2)
O1 Mn1A Mn2A O8 60.6(2)
O5 Mn1A Mn2A O8 -67.00(14)
O15 Mn1A Mn2A O8 124.70(13)
O13 Mn1A Mn2A O8 14.47(14)
N1 Mn1A Mn2A O8 -121.9(3)
O2 Mn1A Mn2A O8 -157.16(14)
O1 Mn1A Mn2A O3 -124.7(2)
O5 Mn1A Mn2A O3 107.75(13)
O15 Mn1A Mn2A O3 -60.55(13)
O13 Mn1A Mn2A O3 -170.79(14)
N1 Mn1A Mn2A O3 52.9(3)
O2 Mn1A Mn2A O3 17.59(13)
O1 Mn1A Mn2A N2 177.1(3)
O5 Mn1A Mn2A N2 49.5(2)
O15 Mn1A Mn2A N2 -118.8(2)
O13 Mn1A Mn2A N2 131.0(2)
N1 Mn1A Mn2A N2 -5.4(3)
O2 Mn1A Mn2A N2 -40.6(2)
O1 Mn1A Mn2A O6 -43.8(2)
O5 Mn1A Mn2A O6 -171.38(14)
O15 Mn1A Mn2A O6 20.31(14)
O13 Mn1A Mn2A O6 -89.92(14)
N1 Mn1A Mn2A O6 133.7(3)
O2 Mn1A Mn2A O6 98.46(14)
O1 Mn1A Mn2A O4 143.6(2)
O5 Mn1A Mn2A O4 15.99(13)
O15 Mn1A Mn2A O4 -152.32(13)
O13 Mn1A Mn2A O4 97.45(13)
N1 Mn1A Mn2A O4 -38.9(3)
O2 Mn1A Mn2A O4 -74.17(13)
O5 Mn1A O1 Mn2A 51.7(2)
O15 Mn1A O1 Mn2A -120.47(18)
O13 Mn1A O1 Mn2A 139.99(18)
O2 Mn1A O1 Mn2A -36.05(19)
O5 Mn1A O1 Mn3A -127.73(16)
O15 Mn1A O1 Mn3A 60.09(16)
O13 Mn1A O1 Mn3A -39.46(17)
O2 Mn1A O1 Mn3A 144.50(15)
Mn2A Mn1A O1 Mn3A -179.4(3)
O8 Mn2A O1 Mn1A -124.74(19)
O3 Mn2A O1 Mn1A 54.05(19)
O6 Mn2A O1 Mn1A 142.33(18)
O4 Mn2A O1 Mn1A -34.86(19)
O8 Mn2A O1 Mn3A 54.70(17)
O3 Mn2A O1 Mn3A -126.52(17)
O6 Mn2A O1 Mn3A -38.23(18)
O4 Mn2A O1 Mn3A 144.58(16)
Mn1A Mn2A O1 Mn3A 179.4(3)
O12 Mn3A O1 Mn1A 51.80(17)
O9 Mn3A O1 Mn1A 141.47(17)
O14 Mn3A O1 Mn1A -47.39(17)
O7 Mn3A O1 Mn1A -132.66(17)
O12 Mn3A O1 Mn2A -127.66(17)
O9 Mn3A O1 Mn2A -37.99(18)
O14 Mn3A O1 Mn2A 133.14(17)
O7 Mn3A O1 Mn2A 47.88(18)
O1 Mn1A O2 C6 -7.1(4)
O5 Mn1A O2 C6 -104.1(4)
O15 Mn1A O2 C6 85.4(4)
O13 Mn1A O2 C6 -169.3(5)
N1 Mn1A O2 C6 170.8(4)
Mn2A Mn1A O2 C6 -24.4(3)
O1 Mn2A O3 C6 -45.5(4)
N2 Mn2A O3 C6 133.2(4)
O6 Mn2A O3 C6 -142.1(4)
O4 Mn2A O3 C6 50.8(4)
Mn1A Mn2A O3 C6 -22.1(3)
O1 Mn2A O4 C11 1.2(4)
O8 Mn2A O4 C11 95.4(4)
O3 Mn2A O4 C11 -94.0(4)
N2 Mn2A O4 C11 -179.7(4)
O6 Mn2A O4 C11 -166.8(5)
Mn1A Mn2A O4 C11 -15.5(4)
O1 Mn1A O5 C11 -49.2(4)
O15 Mn1A O5 C11 93.4(6)
O13 Mn1A O5 C11 -145.1(4)
N1 Mn1A O5 C11 131.7(4)
O2 Mn1A O5 C11 46.7(3)
Mn2A Mn1A O5 C11 -26.5(3)
O1 Mn2A O6 C21 11.1(5)
O8 Mn2A O6 C21 -83.5(5)
O3 Mn2A O6 C21 106.2(5)
N2 Mn2A O6 C21 -168.1(5)
O4 Mn2A O6 C21 179.1(5)
Mn1A Mn2A O6 C21 30.7(5)
O1 Mn3A O7 C21 -36.2(4)
O9 Mn3A O7 C21 54.4(4)
O14 Mn3A O7 C21 -125.3(4)
O10 Mn3A O7 C21 151.3(4)
O1 Mn2A O8 C26 -45.0(4)
N2 Mn2A O8 C26 136.3(4)
O6 Mn2A O8 C26 52.0(4)
O4 Mn2A O8 C26 -141.5(4)
Mn1A Mn2A O8 C26 -69.8(4)
O1 Mn3A O9 C26 -8.6(4)
O12 Mn3A O9 C26 85.1(4)
O7 Mn3A O9 C26 -103.7(4)
O10 Mn3A O9 C26 170.9(4)
O12 Mn3A O10 C31 -154.7(5)
O9 Mn3A O10 C31 116.2(5)
O14 Mn3A O10 C31 -54.9(5)
O7 Mn3A O10 C31 30.9(5)
O1 Mn3A O12 C36 -28.2(4)
O9 Mn3A O12 C36 -119.1(4)
O14 Mn3A O12 C36 62.0(4)
O10 Mn3A O12 C36 144.3(4)
O1 Mn1A O13 C36 -6.3(4)
O5 Mn1A O13 C36 90.7(4)
O15 Mn1A O13 C36 -100.4(4)
N1 Mn1A O13 C36 175.9(4)
O2 Mn1A O13 C36 156.0(5)
Mn2A Mn1A O13 C36 14.2(4)
O1 Mn3A O14 C41 -7.3(4)
O12 Mn3A O14 C41 -101.0(4)
O7 Mn3A O14 C41 87.9(4)
O10 Mn3A O14 C41 174.4(4)
O1 Mn1A O15 C41 -32.1(4)
O5 Mn1A O15 C41 -175.0(5)
O13 Mn1A O15 C41 64.7(4)
N1 Mn1A O15 C41 146.7(4)
O2 Mn1A O15 C41 -128.0(4)
Mn2A Mn1A O15 C41 -57.9(4)
O5 Mn1A N1 C5 -136.2(3)
O15 Mn1A N1 C5 35.8(3)
O13 Mn1A N1 C5 135.7(3)
O2 Mn1A N1 C5 -48.7(3)
Mn2A Mn1A N1 C5 -82.4(4)
O5 Mn1A N1 C1 45.1(3)
O15 Mn1A N1 C1 -142.9(4)
O13 Mn1A N1 C1 -43.1(3)
O2 Mn1A N1 C1 132.5(4)
Mn2A Mn1A N1 C1 98.8(4)
O8 Mn2A N2 C16 -139.0(4)
O3 Mn2A N2 C16 42.0(4)
O6 Mn2A N2 C16 -46.1(4)
O4 Mn2A N2 C16 130.9(4)
Mn1A Mn2A N2 C16 98.7(4)
O8 Mn2A N2 C20 40.9(3)
O3 Mn2A N2 C20 -138.1(4)
O6 Mn2A N2 C20 133.8(4)
O4 Mn2A N2 C20 -49.2(3)
Mn1A Mn2A N2 C20 -81.4(4)
C5 N1 C1 C2 -0.4(7)
Mn1A N1 C1 C2 178.4(4)
N1 C1 C2 C3 0.2(8)
C1 C2 C3 C4 -0.6(9)
C2 C3 C4 C5 1.2(8)
C1 N1 C5 C4 1.0(7)
Mn1A N1 C5 C4 -177.7(4)
C3 C4 C5 N1 -1.5(8)
Mn1A O2 C6 O3 18.7(7)
Mn1A O2 C6 C7 -165.5(3)
Mn2A O3 C6 O2 12.3(7)
Mn2A O3 C6 C7 -163.5(3)
O2 C6 C7 C9C -114.0(10)
O3 C6 C7 C9C 62.0(10)
O2 C6 C7 C10A 169.1(7)
O3 C6 C7 C10A -14.9(9)
O2 C6 C7 C8A 36.2(9)
O3 C6 C7 C8A -147.8(7)
O2 C6 C7 C8C 18.8(9)
O3 C6 C7 C8C -165.2(7)
O2 C6 C7 C10C 132.4(8)
O3 C6 C7 C10C -51.6(8)
O2 C6 C7 C9A -78.4(7)
O3 C6 C7 C9A 97.6(6)
Mn2A O4 C11 O5 2.5(7)
Mn2A O4 C11 C12 -177.5(3)
Mn1A O5 C11 O4 25.2(6)
Mn1A O5 C11 C12 -154.8(3)
O4 C11 C12 C13 110.8(5)
O5 C11 C12 C13 -69.1(5)
O4 C11 C12 C15 -8.5(7)
O5 C11 C12 C15 171.5(4)
O4 C11 C12 C14 -128.5(5)
O5 C11 C12 C14 51.5(6)
C20 N2 C16 C17 -0.3(7)
Mn2A N2 C16 C17 179.7(4)
N2 C16 C17 C18 -0.7(8)
C16 C17 C18 C19 1.6(8)
C17 C18 C19 C20 -1.5(8)
C16 N2 C20 C19 0.3(7)
Mn2A N2 C20 C19 -179.6(4)
C18 C19 C20 N2 0.6(8)
Mn2A O6 C21 O7 1.1(8)
Mn2A O6 C21 C22 177.6(4)
Mn3A O7 C21 O6 15.8(7)
Mn3A O7 C21 C22 -160.6(4)
O6 C21 C22 C24A -178.6(6)
O7 C21 C22 C24A -2.0(8)
O6 C21 C22 C25C -123.2(10)
O7 C21 C22 C25C 53.4(10)
O6 C21 C22 C23C 17.9(11)
O7 C21 C22 C23C -165.5(9)
O6 C21 C22 C23A 47.4(8)
O7 C21 C22 C23A -135.9(6)
O6 C21 C22 C24C 129.4(9)
O7 C21 C22 C24C -54.0(9)
O6 C21 C22 C25A -66.0(6)
O7 C21 C22 C25A 110.6(6)
Mn3A O9 C26 O8 25.4(7)
Mn3A O9 C26 C27 -154.1(4)
Mn2A O8 C26 O9 6.3(7)
Mn2A O8 C26 C27 -174.2(3)
O9 C26 C27 C28A -8.8(10)
O8 C26 C27 C28A 171.6(8)
O9 C26 C27 C29C 137.7(11)
O8 C26 C27 C29C -41.9(11)
O9 C26 C27 C30C -100.4(10)
O8 C26 C27 C30C 79.9(10)
O9 C26 C27 C28C 18.3(10)
O8 C26 C27 C28C -161.3(8)
O9 C26 C27 C30A -134.2(6)
O8 C26 C27 C30A 46.2(7)
O9 C26 C27 C29A 115.2(7)
O8 C26 C27 C29A -64.4(7)
Mn3A O10 C31 O11 -26.3(10)
Mn3A O10 C31 C32 156.9(4)
O10 C31 C32 C35C -156(2)
O11 C31 C32 C35C 26(2)
O10 C31 C32 C34A 109.3(8)
O11 C31 C32 C34A -67.8(9)
O10 C31 C32 C33C -33.0(16)
O11 C31 C32 C33C 149.8(15)
O10 C31 C32 C35A -132.8(7)
O11 C31 C32 C35A 50.0(8)
O10 C31 C32 C34C 82(2)
O11 C31 C32 C34C -95.3(19)
O10 C31 C32 C33A -6.6(10)
O11 C31 C32 C33A 176.3(8)
Mn3A O12 C36 O13 -9.7(7)
Mn3A O12 C36 C37 167.9(3)
Mn1A O13 C36 O12 35.0(7)
Mn1A O13 C36 C37 -142.7(4)
O12 C36 C37 C38 8.5(6)
O13 C36 C37 C38 -173.6(4)
O12 C36 C37 C39 -112.2(5)
O13 C36 C37 C39 65.6(5)
O12 C36 C37 C40 129.7(5)
O13 C36 C37 C40 -52.5(6)
Mn3A O14 C41 O15 40.2(7)
Mn3A O14 C41 C42 -141.2(4)
Mn1A O15 C41 O14 -18.3(7)
Mn1A O15 C41 C42 163.0(4)
O14 C41 C42 C44C -7.4(11)
O15 C41 C42 C44C 171.3(10)
O14 C41 C42 C43A -178.4(7)
O15 C41 C42 C43A 0.4(9)
O14 C41 C42 C45A 50.2(8)
O15 C41 C42 C45A -131.0(7)
O14 C41 C42 C43C -136.6(10)
O15 C41 C42 C43C 42.2(10)
O14 C41 C42 C45C 111.0(10)
O15 C41 C42 C45C -70.3(10)
O14 C41 C42 C44A -56.2(8)
O15 C41 C42 C44A 122.5(7)
O28 Mn1B Mn2B O16 62.9(2)
O19 Mn1B Mn2B O16 -123.2(2)
N3 Mn1B Mn2B O16 -179.9(3)
O30 Mn1B Mn2B O16 -41.2(2)
O17 Mn1B Mn2B O16 140.3(2)
O16 Mn1B Mn2B O21 56.3(2)
O28 Mn1B Mn2B O21 119.19(13)
O19 Mn1B Mn2B O21 -66.97(13)
N3 Mn1B Mn2B O21 -123.6(3)
O30 Mn1B Mn2B O21 15.03(14)
O17 Mn1B Mn2B O21 -163.41(12)
O16 Mn1B Mn2B O18 -124.9(2)
O28 Mn1B Mn2B O18 -61.95(13)
O19 Mn1B Mn2B O18 111.90(12)
N3 Mn1B Mn2B O18 55.2(3)
O30 Mn1B Mn2B O18 -166.11(13)
O17 Mn1B Mn2B O18 15.45(12)
O16 Mn1B Mn2B N4 176.6(3)
O28 Mn1B Mn2B N4 -120.5(2)
O19 Mn1B Mn2B N4 53.4(2)
N3 Mn1B Mn2B N4 -3.3(3)
O30 Mn1B Mn2B N4 135.3(2)
O17 Mn1B Mn2B N4 -43.1(2)
O16 Mn1B Mn2B O20 137.8(2)
O28 Mn1B Mn2B O20 -159.25(12)
O19 Mn1B Mn2B O20 14.60(12)
N3 Mn1B Mn2B O20 -42.1(3)
O30 Mn1B Mn2B O20 96.59(13)
O17 Mn1B Mn2B O20 -81.85(12)
O16 Mn1B Mn2B O23 -46.7(2)
O28 Mn1B Mn2B O23 16.18(13)
O19 Mn1B Mn2B O23 -169.98(12)
N3 Mn1B Mn2B O23 133.4(3)
O30 Mn1B Mn2B O23 -87.99(13)
O17 Mn1B Mn2B O23 93.57(12)
O21 Mn2B O16 Mn1B -129.50(18)
O18 Mn2B O16 Mn1B 53.86(19)
O20 Mn2B O16 Mn1B -39.53(18)
O23 Mn2B O16 Mn1B 139.14(17)
O21 Mn2B O16 Mn3B 49.12(16)
O18 Mn2B O16 Mn3B -127.52(15)
O20 Mn2B O16 Mn3B 139.09(15)
O23 Mn2B O16 Mn3B -42.24(16)
Mn1B Mn2B O16 Mn3B 178.6(3)
O28 Mn1B O16 Mn2B -122.75(18)
O19 Mn1B O16 Mn2B 55.68(19)
O30 Mn1B O16 Mn2B 144.69(17)
O17 Mn1B O16 Mn2B -37.58(18)
O28 Mn1B O16 Mn3B 58.58(16)
O19 Mn1B O16 Mn3B -123.00(14)
O30 Mn1B O16 Mn3B -33.98(16)
O17 Mn1B O16 Mn3B 143.75(14)
Mn2B Mn1B O16 Mn3B -178.7(3)
O29 Mn3B O16 Mn2B -128.48(16)
O22 Mn3B O16 Mn2B -35.42(17)
O27 Mn3B O16 Mn2B 139.70(16)
O24 Mn3B O16 Mn2B 54.88(16)
O29 Mn3B O16 Mn1B 50.25(16)
O22 Mn3B O16 Mn1B 143.32(15)
O27 Mn3B O16 Mn1B -41.56(16)
O24 Mn3B O16 Mn1B -126.38(15)
O16 Mn1B O17 C51 -8.7(3)
O28 Mn1B O17 C51 87.0(3)
O19 Mn1B O17 C51 -104.1(3)
N3 Mn1B O17 C51 172.0(4)
O30 Mn1B O17 C51 160.5(5)
Mn2B Mn1B O17 C51 -26.0(3)
O16 Mn2B O18 C51 -37.8(4)
O21 Mn2B O18 C51 159.4(6)
N4 Mn2B O18 C51 138.5(4)
O20 Mn2B O18 C51 55.0(3)
O23 Mn2B O18 C51 -134.0(3)
Mn1B Mn2B O18 C51 -15.2(3)
O16 Mn1B O19 C56 -33.2(3)
O28 Mn1B O19 C56 138.8(6)
N3 Mn1B O19 C56 145.9(4)
O30 Mn1B O19 C56 -130.8(3)
O17 Mn1B O19 C56 61.2(3)
Mn2B Mn1B O19 C56 -10.2(3)
O16 Mn2B O20 C56 -10.5(3)
O21 Mn2B O20 C56 85.4(3)
O18 Mn2B O20 C56 -105.6(3)
N4 Mn2B O20 C56 170.3(4)
Mn1B Mn2B O20 C56 -28.7(3)
O16 Mn2B O21 C66 -49.1(4)
O18 Mn2B O21 C66 113.7(7)
N4 Mn2B O21 C66 134.6(4)
O20 Mn2B O21 C66 -141.6(4)
O23 Mn2B O21 C66 47.6(4)
Mn1B Mn2B O21 C66 -72.0(4)
O16 Mn3B O22 C66 3.9(4)
O29 Mn3B O22 C66 102.5(4)
O24 Mn3B O22 C66 -86.2(4)
O25 Mn3B O22 C66 -168.1(4)
O16 Mn2B O23 C71 -5.0(4)
O21 Mn2B O23 C71 -101.0(4)
O18 Mn2B O23 C71 89.4(4)
N4 Mn2B O23 C71 174.2(4)
Mn1B Mn2B O23 C71 14.9(4)
O16 Mn3B O24 C71 -35.9(4)
O22 Mn3B O24 C71 57.1(4)
O27 Mn3B O24 C71 -127.6(4)
O25 Mn3B O24 C71 149.9(4)
O29 Mn3B O25 C76 -139.2(4)
O22 Mn3B O25 C76 128.3(4)
O27 Mn3B O25 C76 -47.5(4)
O24 Mn3B O25 C76 38.4(4)
O16 Mn3B O27 C81 0.0(4)
O29 Mn3B O27 C81 -98.5(4)
O24 Mn3B O27 C81 89.9(4)
O25 Mn3B O27 C81 172.5(4)
O16 Mn1B O28 C81 -51.5(4)
O19 Mn1B O28 C81 136.5(6)
N3 Mn1B O28 C81 129.4(4)
O30 Mn1B O28 C81 46.5(4)
O17 Mn1B O28 C81 -145.0(4)
Mn2B Mn1B O28 C81 -76.1(4)
O16 Mn3B O29 C86 -44.2(3)
O22 Mn3B O29 C86 -137.7(3)
O27 Mn3B O29 C86 47.7(3)
O25 Mn3B O29 C86 129.5(3)
O16 Mn1B O30 C86 1.5(5)
O28 Mn1B O30 C86 -94.8(4)
O19 Mn1B O30 C86 96.5(4)
N3 Mn1B O30 C86 -179.2(5)
O17 Mn1B O30 C86 -167.6(5)
Mn2B Mn1B O30 C86 19.5(5)
O28 Mn1B N3 C50 -136.2(4)
O19 Mn1B N3 C50 45.2(4)
O30 Mn1B N3 C50 -43.9(4)
O17 Mn1B N3 C50 138.6(4)
Mn2B Mn1B N3 C50 100.8(4)
O28 Mn1B N3 C46 42.8(4)
O19 Mn1B N3 C46 -135.8(4)
O30 Mn1B N3 C46 135.2(4)
O17 Mn1B N3 C46 -42.4(4)
Mn2B Mn1B N3 C46 -80.1(4)
O21 Mn2B N4 C65 -133.8(4)
O18 Mn2B N4 C65 42.2(4)
O20 Mn2B N4 C65 136.0(4)
O23 Mn2B N4 C65 -42.8(4)
Mn1B Mn2B N4 C65 99.3(4)
O21 Mn2B N4 C61 51.3(3)
O18 Mn2B N4 C61 -132.7(3)
O20 Mn2B N4 C61 -39.0(3)
O23 Mn2B N4 C61 142.3(3)
Mn1B Mn2B N4 C61 -75.6(4)
C50 N3 C46 C47 0.1(8)
Mn1B N3 C46 C47 -179.0(4)
N3 C46 C47 C48 -0.6(9)
C46 C47 C48 C49 0.4(10)
C47 C48 C49 C50 0.1(10)
C46 N3 C50 C49 0.5(8)
Mn1B N3 C50 C49 179.6(4)
C48 C49 C50 N3 -0.6(9)
Mn1B O17 C51 O18 26.7(6)
Mn1B O17 C51 C52 -154.4(3)
Mn2B O18 C51 O17 0.8(6)
Mn2B O18 C51 C52 -178.3(3)
O17 C51 C52 C53A 128.3(7)
O18 C51 C52 C53A -52.6(8)
O17 C51 C52 C54C -155.8(8)
O18 C51 C52 C54C 23.3(8)
O17 C51 C52 C55C -24.8(8)
O18 C51 C52 C55C 154.3(6)
O17 C51 C52 C55A -0.8(8)
O18 C51 C52 C55A 178.3(6)
O17 C51 C52 C53C 90.4(7)
O18 C51 C52 C53C -90.5(6)
O17 C51 C52 C54A -116.6(6)
O18 C51 C52 C54A 62.5(6)
Mn2B O20 C56 O19 33.7(6)
Mn2B O20 C56 C57 -144.1(3)
Mn1B O19 C56 O20 -7.3(6)
Mn1B O19 C56 C57 170.5(3)
O20 C56 C57 C58 -160.7(4)
O19 C56 C57 C58 21.4(6)
O20 C56 C57 C59 79.8(5)
O19 C56 C57 C59 -98.2(5)
O20 C56 C57 C60 -38.6(6)
O19 C56 C57 C60 143.4(4)
C65 N4 C61 C62 -1.5(7)
Mn2B N4 C61 C62 173.6(4)
N4 C61 C62 C63 1.0(8)
C61 C62 C63 C64 0.3(8)
C62 C63 C64 C65 -1.0(8)
C61 N4 C65 C64 0.8(7)
Mn2B N4 C65 C64 -174.2(4)
C63 C64 C65 N4 0.4(8)
Mn3B O22 C66 O21 1.8(7)
Mn3B O22 C66 C67 -179.6(3)
Mn2B O21 C66 O22 24.8(7)
Mn2B O21 C66 C67 -153.8(3)
O22 C66 C67 C68C 95.4(9)
O21 C66 C67 C68C -85.9(9)
O22 C66 C67 C69A -92.2(7)
O21 C66 C67 C69A 86.5(7)
O22 C66 C67 C69C -136.6(8)
O21 C66 C67 C69C 42.1(8)
O22 C66 C67 C70A 32.6(7)
O21 C66 C67 C70A -148.7(5)
O22 C66 C67 C70C -23.2(10)
O21 C66 C67 C70C 155.4(9)
O22 C66 C67 C68A 147.2(6)
O21 C66 C67 C68A -34.1(7)
Mn2B O23 C71 O24 28.0(6)
Mn2B O23 C71 C72 -150.9(3)
Mn3B O24 C71 O23 -0.4(6)
Mn3B O24 C71 C72 178.6(3)
O23 C71 C72 C73 -0.9(6)
O24 C71 C72 C73 -179.9(4)
O23 C71 C72 C74 -121.4(4)
O24 C71 C72 C74 59.6(5)
O23 C71 C72 C75 119.6(4)
O24 C71 C72 C75 -59.4(5)
Mn3B O25 C76 O26 -26.9(7)
Mn3B O25 C76 C77 155.2(3)
O25 C76 C77 C79A -166.1(6)
O26 C76 C77 C79A 15.9(7)
O25 C76 C77 C80A -35.5(7)
O26 C76 C77 C80A 146.5(6)
O25 C76 C77 C78C 120.2(14)
O26 C76 C77 C78C -57.8(14)
O25 C76 C77 C80C -7.6(12)
O26 C76 C77 C80C 174.5(11)
O25 C76 C77 C79C -124.6(11)
O26 C76 C77 C79C 57.5(11)
O25 C76 C77 C78A 80.2(6)
O26 C76 C77 C78A -97.8(5)
Mn3B O27 C81 O28 14.1(7)
Mn3B O27 C81 C82 -166.7(3)
Mn1B O28 C81 O27 15.1(7)
Mn1B O28 C81 C82 -164.1(3)
O27 C81 C82 C83A 127.5(8)
O28 C81 C82 C83A -53.2(9)
O27 C81 C82 C84C -69.2(9)
O28 C81 C82 C84C 110.1(9)
O27 C81 C82 C85C 55.2(9)
O28 C81 C82 C85C -125.5(8)
O27 C81 C82 C84A -108.8(7)
O28 C81 C82 C84A 70.4(7)
O27 C81 C82 C85A 5.8(8)
O28 C81 C82 C85A -174.9(7)
O27 C81 C82 C83C 170.5(8)
O28 C81 C82 C83C -10.2(9)
Mn3B O29 C86 O30 18.7(6)
Mn3B O29 C86 C87 -161.7(3)
Mn1B O30 C86 O29 8.2(7)
Mn1B O30 C86 C87 -171.4(3)
O29 C86 C87 C89A 159.5(8)
O30 C86 C87 C89A -20.9(8)
O29 C86 C87 C88C -121.4(8)
O30 C86 C87 C88C 58.2(8)
O29 C86 C87 C90C 5.0(9)
O30 C86 C87 C90C -175.4(8)
O29 C86 C87 C90A 32.1(7)
O30 C86 C87 C90A -148.2(6)
O29 C86 C87 C88A -83.6(7)
O30 C86 C87 C88A 96.1(6)
O29 C86 C87 C89C 125.3(8)
O30 C86 C87 C89C -55.1(8)
