#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111291
loop_
_publ_author_name
'Low, David M.'
'Brechin, Euan K.'
'Helliwell, Madeleine'
'Mallah, Talal'
'Rivi�re, Eric'
'McInnes, Eric J. L.'
_publ_section_title
;
 New routes to high nuclearity cages: dimerisation of a manganese triangle
 via solvothermal synthesis
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2330
_journal_paper_doi               10.1039/b305245a
_journal_year                    2003
_chemical_formula_sum            'C98 H76 Mn6 N4 O26'
_chemical_formula_weight         2055.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9249(9)
_cell_length_b                   20.4679(13)
_cell_length_c                   15.9712(10)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.20
_cell_volume                     4437.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24403
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                7449
_reflns_number_total             9054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305245asup1.cif
_cod_data_source_block           s1096m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.08606(3) 0.054214(17) 0.75540(2) 0.01669(10) Uani 1 1 d . B .
Mn2 Mn 0.14819(2) 0.109695(17) 0.94586(2) 0.01569(10) Uani 1 1 d . . .
Mn3 Mn -0.05147(3) 0.002971(17) 0.88788(2) 0.01581(10) Uani 1 1 d . . .
O1 O 0.07341(12) 0.05579(8) 0.86640(10) 0.0177(3) Uani 1 1 d . . .
O2 O 0.24049(12) 0.05865(9) 0.78667(11) 0.0237(4) Uani 1 1 d . . .
O3 O 0.27377(12) 0.07766(8) 0.92860(10) 0.0211(4) Uani 1 1 d . . .
O4 O 0.07741(14) 0.15152(9) 0.74236(11) 0.0274(4) Uani 1 1 d . . .
O5 O 0.15271(12) 0.19484(8) 0.86893(10) 0.0213(4) Uani 1 1 d . . .
O6 O 0.08933(12) -0.04343(8) 0.74826(11) 0.0205(4) Uani 1 1 d . . .
O7 O -0.03584(12) -0.07493(8) 0.80635(10) 0.0202(4) Uani 1 1 d . . .
O8 O -0.06780(13) 0.05703(9) 0.70120(11) 0.0266(4) Uani 1 1 d . . .
O9 O -0.14693(12) 0.07031(8) 0.80722(11) 0.0222(4) Uani 1 1 d . . .
O10 O 0.03262(12) 0.15048(8) 0.97790(10) 0.0181(3) Uani 1 1 d . A .
O11 O -0.04408(12) 0.05958(8) 1.00417(10) 0.0178(3) Uani 1 1 d . . .
O12 O 0.22728(12) 0.14958(8) 1.05224(10) 0.0198(4) Uani 1 1 d . . .
O13 O -0.17417(12) -0.05271(8) 0.91911(10) 0.0191(4) Uani 1 1 d . . .
N1 N 0.10604(16) 0.05257(11) 0.62946(13) 0.0233(5) Uani 1 1 d . . .
C1 C 0.29874(17) 0.06619(11) 0.85776(15) 0.0183(5) Uani 1 1 d . . .
C2 C 0.40619(18) 0.06272(11) 0.86108(16) 0.0197(5) Uani 1 1 d . . .
C3 C 0.47446(18) 0.06427(11) 0.93907(16) 0.0210(5) Uani 1 1 d . . .
H3 H 0.4531 0.0675 0.9901 0.025 Uiso 1 1 calc R . .
C4 C 0.57448(19) 0.06099(12) 0.94099(18) 0.0259(6) Uani 1 1 d . . .
H4 H 0.6200 0.0615 0.9933 0.031 Uiso 1 1 calc R . .
C5 C 0.60651(19) 0.05701(13) 0.86508(19) 0.0296(6) Uani 1 1 d . . .
H5 H 0.6735 0.0549 0.8664 0.035 Uiso 1 1 calc R . .
C6 C 0.5382(2) 0.05625(14) 0.78659(19) 0.0308(6) Uani 1 1 d . . .
H6 H 0.5597 0.0538 0.7356 0.037 Uiso 1 1 calc R . .
C7 C 0.43907(19) 0.05911(13) 0.78443(17) 0.0265(6) Uani 1 1 d . . .
H7 H 0.3937 0.0586 0.7320 0.032 Uiso 1 1 calc R . .
C8 C 0.10658(17) 0.19945(12) 0.79220(16) 0.0202(5) Uani 1 1 d . . .
C9 C 0.08043(17) 0.26562(12) 0.75350(15) 0.0206(5) Uani 1 1 d . . .
C10 C 0.1143(2) 0.32208(13) 0.79851(17) 0.0309(6) Uani 1 1 d . . .
H10 H 0.1543 0.3193 0.8534 0.037 Uiso 1 1 calc R . .
C11 C 0.0885(2) 0.38246(15) 0.76181(19) 0.0385(7) Uani 1 1 d . . .
H11 H 0.1125 0.4201 0.7920 0.046 Uiso 1 1 calc R . .
C12 C 0.0277(2) 0.38780(13) 0.68093(18) 0.0289(6) Uani 1 1 d . . .
H12 H 0.0105 0.4287 0.6568 0.035 Uiso 1 1 calc R . .
C13 C -0.00727(19) 0.33181(13) 0.63650(17) 0.0270(6) Uani 1 1 d . . .
H13 H -0.0489 0.3348 0.5823 0.032 Uiso 1 1 calc R . .
C14 C 0.01950(18) 0.27119(13) 0.67251(17) 0.0251(5) Uani 1 1 d . . .
H14 H -0.0038 0.2336 0.6419 0.030 Uiso 1 1 calc R . .
C15 C 0.02592(17) -0.08478(12) 0.76206(15) 0.0186(5) Uani 1 1 d . . .
C16 C 0.02525(19) -0.14959(12) 0.71901(16) 0.0228(5) Uani 1 1 d . . .
C17 C 0.1066(2) -0.17137(13) 0.68936(18) 0.0301(6) Uani 1 1 d . . .
H17 H 0.1638 -0.1464 0.6987 0.036 Uiso 1 1 calc R . .
C18 C 0.1022(2) -0.23026(14) 0.6460(2) 0.0413(8) Uani 1 1 d . . .
H18 H 0.1568 -0.2452 0.6270 0.050 Uiso 1 1 calc R . .
C19 C 0.0159(3) -0.26701(15) 0.6308(2) 0.0505(9) Uani 1 1 d . . .
H19 H 0.0124 -0.3061 0.6007 0.061 Uiso 1 1 calc R . .
C20 C -0.0651(3) -0.24543(15) 0.6606(2) 0.0449(8) Uani 1 1 d . . .
H20 H -0.1226 -0.2701 0.6503 0.054 Uiso 1 1 calc R . .
C21 C -0.0601(2) -0.18737(13) 0.70539(18) 0.0295(6) Uani 1 1 d . . .
H21 H -0.1138 -0.1735 0.7265 0.035 Uiso 1 1 calc R . .
C22 C -0.13469(18) 0.08155(12) 0.73276(16) 0.0208(5) Uani 1 1 d . . .
C23 C -0.20675(18) 0.12636(12) 0.67563(16) 0.0221(5) Uani 1 1 d . . .
C24 C -0.1891(2) 0.14730(15) 0.59755(17) 0.0334(7) Uani 1 1 d . . .
H24 H -0.1326 0.1337 0.5806 0.040 Uiso 1 1 calc R . .
C25 C -0.2556(2) 0.18839(16) 0.54499(19) 0.0416(8) Uani 1 1 d . . .
H25 H -0.2425 0.2031 0.4935 0.050 Uiso 1 1 calc R . .
C26 C -0.3397(2) 0.20747(14) 0.56796(19) 0.0363(7) Uani 1 1 d . . .
H26 H -0.3846 0.2341 0.5316 0.044 Uiso 1 1 calc R . .
C27 C -0.3583(2) 0.18739(14) 0.6448(2) 0.0343(7) Uani 1 1 d . . .
H27 H -0.4161 0.2004 0.6602 0.041 Uiso 1 1 calc R . .
C28 C -0.29116(19) 0.14757(13) 0.70001(18) 0.0282(6) Uani 1 1 d . . .
H28 H -0.3029 0.1353 0.7529 0.034 Uiso 1 1 calc R . .
C29 C -0.03648(17) 0.12133(11) 1.00258(14) 0.0169(5) Uani 1 1 d . . .
C30 C -0.10920(15) 0.16230(9) 1.03412(16) 0.0219(7) Uani 0.889(4) 1 d PG A 1
C31 C -0.18534(19) 0.13240(7) 1.06312(19) 0.0242(7) Uani 0.889(4) 1 d PG A 1
H31 H -0.1917 0.0872 1.0610 0.029 Uiso 0.889(4) 1 calc PR A 1
C32 C -0.25201(15) 0.17011(10) 1.09521(16) 0.0313(8) Uani 0.889(4) 1 d PG A 1
H32 H -0.3030 0.1501 1.1146 0.038 Uiso 0.889(4) 1 calc PR A 1
C33 C -0.24253(15) 0.23772(10) 1.09830(15) 0.0396(9) Uani 0.889(4) 1 d PG A 1
H33 H -0.2871 0.2629 1.1198 0.047 Uiso 0.889(4) 1 calc PR A 1
C34 C -0.16638(17) 0.26762(7) 1.06931(16) 0.0420(10) Uani 0.889(4) 1 d PG A 1
H34 H -0.1600 0.3129 1.0714 0.050 Uiso 0.889(4) 1 calc PR A 1
C35 C -0.09972(13) 0.22991(10) 1.03722(14) 0.0313(8) Uani 0.889(4) 1 d PG A 1
H35 H -0.0488 0.2499 1.0178 0.038 Uiso 0.889(4) 1 calc PR A 1
C30B C -0.1231(13) 0.1565(8) 1.0211(15) 0.021(3) Uiso 0.111(4) 1 d PG A 2
C31B C -0.1861(16) 0.1262(7) 1.0654(15) 0.021(3) Uiso 0.111(4) 1 d PG A 2
H31B H -0.1710 0.0850 1.0891 0.025 Uiso 0.111(4) 1 calc PR A 2
C32B C -0.2719(14) 0.1575(8) 1.0742(12) 0.021(3) Uiso 0.111(4) 1 d PG A 2
H32B H -0.3140 0.1373 1.1039 0.025 Uiso 0.111(4) 1 calc PR A 2
C33B C -0.2946(9) 0.2192(8) 1.0388(10) 0.021(3) Uiso 0.111(4) 1 d PG A 2
H33B H -0.3519 0.2402 1.0447 0.025 Uiso 0.111(4) 1 calc PR A 2
C34B C -0.2316(10) 0.2495(6) 0.9945(10) 0.021(3) Uiso 0.111(4) 1 d PG A 2
H34B H -0.2467 0.2907 0.9708 0.025 Uiso 0.111(4) 1 calc PR A 2
C35B C -0.1458(10) 0.2181(8) 0.9856(11) 0.021(3) Uiso 0.111(4) 1 d PG A 2
H35B H -0.1037 0.2384 0.9560 0.025 Uiso 0.111(4) 1 calc PR A 2
C36 C 0.22094(17) 0.10512(12) 1.10684(16) 0.0186(5) Uani 1 1 d . . .
C37 C 0.26922(17) 0.11593(12) 1.19841(15) 0.0204(5) Uani 1 1 d . . .
C38 C 0.30374(18) 0.17831(13) 1.22572(16) 0.0240(5) Uani 1 1 d . . .
H38 H 0.2973 0.2126 1.1866 0.029 Uiso 1 1 calc R . .
C39 C 0.3477(2) 0.18869(14) 1.31164(18) 0.0317(6) Uani 1 1 d . . .
H39 H 0.3700 0.2301 1.3304 0.038 Uiso 1 1 calc R . .
C40 C 0.3581(2) 0.13747(15) 1.36919(18) 0.0349(7) Uani 1 1 d . . .
H40 H 0.3881 0.1444 1.4266 0.042 Uiso 1 1 calc R . .
C41 C 0.3241(2) 0.07599(15) 1.34162(17) 0.0327(6) Uani 1 1 d . . .
H41 H 0.3313 0.0417 1.3807 0.039 Uiso 1 1 calc R . .
C42 C 0.27953(18) 0.06504(13) 1.25626(16) 0.0245(5) Uani 1 1 d . . .
H42 H 0.2566 0.0236 1.2381 0.029 Uiso 1 1 calc R . .
C43 C 0.0696(4) 0.0994(2) 0.5746(2) 0.0459(12) Uani 0.854(7) 1 d P B 3
H43 H 0.0358 0.1335 0.5936 0.055 Uiso 0.854(7) 1 calc PR B 3
C44 C 0.0794(4) 0.1001(3) 0.4900(2) 0.0611(16) Uani 0.854(7) 1 d P B 3
H44 H 0.0523 0.1339 0.4533 0.073 Uiso 0.854(7) 1 calc PR B 3
C45 C 0.1289(2) 0.05103(17) 0.46148(19) 0.0423(8) Uani 1 1 d . . .
H45 H 0.1340 0.0493 0.4045 0.051 Uiso 1 1 calc R B 3
C46 C 0.1711(5) 0.0042(2) 0.5186(3) 0.0575(16) Uani 0.854(7) 1 d P B 3
H46 H 0.2078 -0.0290 0.5014 0.069 Uiso 0.854(7) 1 calc PR B 3
C47 C 0.1590(4) 0.00629(18) 0.6032(3) 0.0450(13) Uani 0.854(7) 1 d P B 3
H47 H 0.1889 -0.0256 0.6419 0.054 Uiso 0.854(7) 1 calc PR B 3
C43B C 0.123(3) 0.1052(18) 0.591(2) 0.066(10) Uiso 0.146(7) 1 d P B 4
H43B H 0.1184 0.1449 0.6187 0.079 Uiso 0.146(7) 1 calc PR B 4
C44B C 0.147(2) 0.1061(14) 0.5106(19) 0.059(8) Uiso 0.146(7) 1 d P B 4
H44B H 0.1750 0.1429 0.4914 0.071 Uiso 0.146(7) 1 calc PR B 4
C46B C 0.1063(18) -0.0002(10) 0.4984(13) 0.029(5) Uiso 0.146(7) 1 d P B 4
H46B H 0.0970 -0.0392 0.4678 0.034 Uiso 0.146(7) 1 calc PR B 4
C47B C 0.0953(17) 0.0002(10) 0.5809(13) 0.026(5) Uiso 0.146(7) 1 d P B 4
H47B H 0.0791 -0.0388 0.6042 0.032 Uiso 0.146(7) 1 calc PR B 4
N1S N 0.9329(8) 0.4397(6) 0.0710(7) 0.092(4) Uiso 0.455(14) 1 d P C 5
C1S C 0.9286(7) 0.4857(6) 0.0610(7) 0.193(4) Uiso 0.455(14) 1 d P C 5
N1T N 0.9286(7) 0.4857(6) 0.0610(7) 0.193(4) Uiso 0.545(14) 1 d P C 2
C1T C 0.9979(7) 0.4596(5) 0.0289(6) 0.080(4) Uiso 0.545(14) 1 d P . 2
C2S C 0.9197(7) 0.5537(5) 0.0216(6) 0.171(3) Uiso 1 1 d . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 O6 94.68(7) . .
O1 Mn1 O4 93.84(7) . .
O6 Mn1 O4 171.00(7) . .
O1 Mn1 N1 177.96(8) . .
O6 Mn1 N1 85.38(8) . .
O4 Mn1 N1 86.21(8) . .
O1 Mn1 O2 94.81(7) . .
O6 Mn1 O2 91.24(7) . .
O4 Mn1 O2 90.94(7) . .
N1 Mn1 O2 83.15(8) . .
O1 Mn1 O8 95.08(7) . .
O6 Mn1 O8 92.15(7) . .
O4 Mn1 O8 84.20(7) . .
N1 Mn1 O8 86.95(8) . .
O2 Mn1 O8 169.24(7) . .
O1 Mn1 Mn2 29.21(5) . .
O6 Mn1 Mn2 113.95(5) . .
O4 Mn1 Mn2 75.03(5) . .
N1 Mn1 Mn2 149.25(6) . .
O2 Mn1 Mn2 73.21(5) . .
O8 Mn1 Mn2 114.49(5) . .
O1 Mn2 O3 95.13(7) . .
O1 Mn2 O10 93.67(7) . .
O3 Mn2 O10 171.16(7) . .
O1 Mn2 O12 165.39(7) . .
O3 Mn2 O12 85.13(7) . .
O10 Mn2 O12 86.16(7) . .
O1 Mn2 O5 100.28(7) . .
O3 Mn2 O5 92.91(7) . .
O10 Mn2 O5 86.25(7) . .
O12 Mn2 O5 94.29(7) . .
O1 Mn2 O13 106.20(7) . 3_557
O3 Mn2 O13 90.19(6) . 3_557
O10 Mn2 O13 86.63(6) . 3_557
O12 Mn2 O13 59.20(6) . 3_557
O5 Mn2 O13 152.95(6) . 3_557
O1 Mn2 C36 135.86(8) . .
O3 Mn2 C36 87.87(7) . .
O10 Mn2 C36 85.29(7) . .
O12 Mn2 C36 29.55(7) . .
O5 Mn2 C36 123.60(7) . .
O13 Mn2 C36 29.67(7) 3_557 .
O1 Mn2 Mn1 29.16(5) . .
O3 Mn2 Mn1 78.79(5) . .
O10 Mn2 Mn1 109.54(5) . .
O12 Mn2 Mn1 161.29(5) . .
O5 Mn2 Mn1 77.20(5) . .
O13 Mn2 Mn1 129.67(4) 3_557 .
C36 Mn2 Mn1 156.15(6) . .
O7 Mn3 O9 104.62(7) . .
O7 Mn3 O1 94.82(6) . .
O9 Mn3 O1 89.77(6) . .
O7 Mn3 O11 160.63(6) . .
O9 Mn3 O11 94.36(6) . .
O1 Mn3 O11 88.99(6) . .
O7 Mn3 O13 86.58(6) . .
O9 Mn3 O13 93.47(6) . .
O1 Mn3 O13 176.03(6) . .
O11 Mn3 O13 88.49(6) . .
O7 Mn3 O11 85.42(6) . 3_557
O9 Mn3 O11 169.45(6) . 3_557
O1 Mn3 O11 92.64(6) . 3_557
O11 Mn3 O11 75.42(6) . 3_557
O13 Mn3 O11 83.75(6) . 3_557
Mn1 O1 Mn2 121.63(9) . .
Mn1 O1 Mn3 113.94(8) . .
Mn2 O1 Mn3 123.56(8) . .
C1 O2 Mn1 130.17(16) . .
C1 O3 Mn2 128.22(15) . .
C8 O4 Mn1 134.31(16) . .
C8 O5 Mn2 123.22(16) . .
C15 O6 Mn1 128.76(15) . .
C15 O7 Mn3 130.92(16) . .
C22 O8 Mn1 128.08(16) . .
C22 O9 Mn3 119.36(16) . .
C29 O10 Mn2 126.82(15) . .
C29 O11 Mn3 120.16(15) . .
C29 O11 Mn3 121.94(14) . 3_557
Mn3 O11 Mn3 104.58(6) . 3_557
C36 O12 Mn2 100.48(14) . .
C36 O13 Mn3 136.70(15) 3_557 .
C36 O13 Mn2 81.23(14) 3_557 3_557
Mn3 O13 Mn2 118.98(7) . 3_557
C43B N1 C47B 114.5(18) . .
C43B N1 C43 32.9(16) . .
C47B N1 C43 103.0(9) . .
C43B N1 C47 106.1(17) . .
C47B N1 C47 39.4(9) . .
C43 N1 C47 117.9(3) . .
C43B N1 Mn1 121.3(16) . .
C47B N1 Mn1 124.0(9) . .
C43 N1 Mn1 120.8(2) . .
C47 N1 Mn1 121.3(2) . .
O2 C1 O3 125.3(2) . .
O2 C1 C2 118.1(2) . .
O3 C1 C2 116.6(2) . .
C3 C2 C7 119.5(2) . .
C3 C2 C1 120.9(2) . .
C7 C2 C1 119.6(2) . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.2(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O5 C8 O4 125.2(2) . .
O5 C8 C9 119.7(2) . .
O4 C8 C9 115.1(2) . .
C14 C9 C10 118.9(2) . .
C14 C9 C8 120.1(2) . .
C10 C9 C8 121.0(2) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 121.0(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 119.2(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 120.0(2) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 121.0(3) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
O7 C15 O6 125.6(2) . .
O7 C15 C16 118.1(2) . .
O6 C15 C16 116.3(2) . .
C21 C16 C17 119.9(2) . .
C21 C16 C15 118.8(2) . .
C17 C16 C15 121.2(2) . .
C18 C17 C16 120.0(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 120.2(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 120.0(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0(3) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O8 C22 O9 125.0(2) . .
O8 C22 C23 116.9(2) . .
O9 C22 C23 118.1(2) . .
C28 C23 C24 119.0(2) . .
C28 C23 C22 120.8(2) . .
C24 C23 C22 120.2(2) . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.0(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.4(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C23 C28 C27 119.7(3) . .
C23 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
O10 C29 O11 123.2(2) . .
O10 C29 C30 117.5(2) . .
O11 C29 C30 119.3(2) . .
O10 C29 C30B 122.6(8) . .
O11 C29 C30B 113.7(8) . .
C30 C29 C30B 10.7(10) . .
C31 C30 C35 120.0 . .
C31 C30 C29 119.49(17) . .
C35 C30 C29 120.48(17) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C31B C30B C35B 120.0 . .
C31B C30B C29 121.1(12) . .
C35B C30B C29 118.6(12) . .
C32B C31B C30B 120.0 . .
C32B C31B H31B 120.0 . .
C30B C31B H31B 120.0 . .
C31B C32B C33B 120.0 . .
C31B C32B H32B 120.0 . .
C33B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B H34B 120.0 . .
C33B C34B H34B 120.0 . .
C34B C35B C30B 120.0 . .
C34B C35B H35B 120.0 . .
C30B C35B H35B 120.0 . .
O13 C36 O12 119.0(2) 3_557 .
O13 C36 C37 122.2(2) 3_557 .
O12 C36 C37 118.8(2) . .
O13 C36 Mn2 69.10(13) 3_557 .
O12 C36 Mn2 49.97(11) . .
C37 C36 Mn2 168.70(18) . .
C42 C37 C38 120.2(2) . .
C42 C37 C36 120.3(2) . .
C38 C37 C36 119.5(2) . .
C39 C38 C37 119.5(3) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C40 C39 C38 120.0(3) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.1(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C40 C41 C42 120.5(3) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C37 C42 C41 119.6(3) . .
C37 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
N1 C43 C44 123.1(3) . .
N1 C43 H43 118.5 . .
C44 C43 H43 118.5 . .
C45 C44 C43 119.2(4) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46B C45 C44 104.9(10) . .
C46B C45 C46 39.4(10) . .
C44 C45 C46 118.2(3) . .
C46B C45 C44B 116.5(16) . .
C44 C45 C44B 40.3(13) . .
C46 C45 C44B 101.4(13) . .
C46B C45 H45 120.1 . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C44B C45 H45 123.4 . .
C45 C46 C47 120.0(4) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
N1 C47 C46 121.5(4) . .
N1 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
N1 C43B C44B 124(3) . .
N1 C43B H43B 118.2 . .
C44B C43B H43B 118.2 . .
C45 C44B C43B 118(3) . .
C45 C44B H44B 121.2 . .
C43B C44B H44B 121.2 . .
C45 C46B C47B 122.3(18) . .
C45 C46B H46B 118.8 . .
C47B C46B H46B 118.8 . .
N1 C47B C46B 123.7(18) . .
N1 C47B H47B 118.1 . .
C46B C47B H47B 118.1 . .
N1S C1S C2S 165.6(14) . .
C2S C1T C1T 78.2(8) 3_765 3_765
C1S C2S C1T 93.0(8) . 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8204(16) .
Mn1 O6 2.0028(17) .
Mn1 O4 2.0033(18) .
Mn1 N1 2.091(2) .
Mn1 O2 2.0983(17) .
Mn1 O8 2.1252(18) .
Mn1 Mn2 3.1808(5) .
Mn2 O1 1.8229(16) .
Mn2 O3 1.9440(17) .
Mn2 O10 1.9789(16) .
Mn2 O12 1.9830(16) .
Mn2 O5 2.1414(17) .
Mn2 O13 2.4071(17) 3_557
Mn2 C36 2.546(2) .
Mn3 O7 2.1003(17) .
Mn3 O9 2.1362(17) .
Mn3 O1 2.1392(16) .
Mn3 O11 2.1719(16) .
Mn3 O13 2.2016(17) .
Mn3 O11 2.3150(16) 3_557
O2 C1 1.249(3) .
O3 C1 1.277(3) .
O4 C8 1.272(3) .
O5 C8 1.254(3) .
O6 C15 1.277(3) .
O7 C15 1.246(3) .
O8 C22 1.258(3) .
O9 C22 1.260(3) .
O10 C29 1.267(3) .
O11 C29 1.269(3) .
O11 Mn3 2.3150(16) 3_557
O12 C36 1.277(3) .
O13 C36 1.275(3) 3_557
O13 Mn2 2.4071(17) 3_557
N1 C43B 1.28(4) .
N1 C47B 1.312(19) .
N1 C43 1.322(4) .
N1 C47 1.325(4) .
C1 C2 1.487(3) .
C2 C3 1.389(3) .
C2 C7 1.401(4) .
C3 C4 1.388(3) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 C6 1.395(4) .
C5 H5 0.9300 .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.500(3) .
C9 C14 1.385(3) .
C9 C10 1.387(4) .
C10 C11 1.380(4) .
C10 H10 0.9300 .
C11 C12 1.382(4) .
C11 H11 0.9300 .
C12 C13 1.378(4) .
C12 H12 0.9300 .
C13 C14 1.383(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.493(3) .
C16 C21 1.394(4) .
C16 C17 1.395(4) .
C17 C18 1.385(4) .
C17 H17 0.9300 .
C18 C19 1.393(5) .
C18 H18 0.9300 .
C19 C20 1.389(5) .
C19 H19 0.9300 .
C20 C21 1.381(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.507(3) .
C23 C28 1.388(4) .
C23 C24 1.391(4) .
C24 C25 1.386(4) .
C24 H24 0.9300 .
C25 C26 1.361(4) .
C25 H25 0.9300 .
C26 C27 1.373(4) .
C26 H26 0.9300 .
C27 C28 1.396(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.487(3) .
C29 C30B 1.490(13) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C30B C31B 1.3900 .
C30B C35B 1.3900 .
C31B C32B 1.3900 .
C31B H31B 0.9300 .
C32B C33B 1.3900 .
C32B H32B 0.9300 .
C33B C34B 1.3900 .
C33B H33B 0.9300 .
C34B C35B 1.3900 .
C34B H34B 0.9300 .
C35B H35B 0.9300 .
C36 O13 1.275(3) 3_557
C36 C37 1.484(3) .
C37 C42 1.378(4) .
C37 C38 1.399(4) .
C38 C39 1.389(4) .
C38 H38 0.9300 .
C39 C40 1.381(4) .
C39 H39 0.9300 .
C40 C41 1.381(4) .
C40 H40 0.9300 .
C41 C42 1.385(4) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.389(5) .
C43 H43 0.9300 .
C44 C45 1.353(5) .
C44 H44 0.9300 .
C45 C46B 1.28(2) .
C45 C46 1.362(6) .
C45 C44B 1.36(3) .
C45 H45 0.9300 .
C46 C47 1.398(5) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C43B C44B 1.41(4) .
C43B H43B 0.9300 .
C44B H44B 0.9300 .
C46B C47B 1.36(3) .
C46B H46B 0.9300 .
C47B H47B 0.9300 .
N1S C1S 0.956(12) .
C1S C2S 1.520(13) .
C1T C2S 1.568(13) 3_765
C1T C1T 1.901(19) 3_765
C2S C1T 1.568(13) 3_765
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Mn1 Mn2 O1 -52.29(12) . .
O4 Mn1 Mn2 O1 128.34(12) . .
N1 Mn1 Mn2 O1 -177.34(16) . .
O2 Mn1 Mn2 O1 -136.01(12) . .
O8 Mn1 Mn2 O1 52.03(12) . .
O1 Mn1 Mn2 O3 122.85(12) . .
O6 Mn1 Mn2 O3 70.56(7) . .
O4 Mn1 Mn2 O3 -108.81(8) . .
N1 Mn1 Mn2 O3 -54.48(13) . .
O2 Mn1 Mn2 O3 -13.16(7) . .
O8 Mn1 Mn2 O3 174.89(8) . .
O1 Mn1 Mn2 O10 -60.24(12) . .
O6 Mn1 Mn2 O10 -112.53(7) . .
O4 Mn1 Mn2 O10 68.09(8) . .
N1 Mn1 Mn2 O10 122.42(13) . .
O2 Mn1 Mn2 O10 163.74(7) . .
O8 Mn1 Mn2 O10 -8.21(8) . .
O1 Mn1 Mn2 O12 154.07(19) . .
O6 Mn1 Mn2 O12 101.78(17) . .
O4 Mn1 Mn2 O12 -77.60(17) . .
N1 Mn1 Mn2 O12 -23.3(2) . .
O2 Mn1 Mn2 O12 18.06(17) . .
O8 Mn1 Mn2 O12 -153.90(17) . .
O1 Mn1 Mn2 O5 -141.51(11) . .
O6 Mn1 Mn2 O5 166.20(7) . .
O4 Mn1 Mn2 O5 -13.18(7) . .
N1 Mn1 Mn2 O5 41.15(13) . .
O2 Mn1 Mn2 O5 82.47(7) . .
O8 Mn1 Mn2 O5 -89.48(7) . .
O1 Mn1 Mn2 O13 42.06(12) . 3_557
O6 Mn1 Mn2 O13 -10.23(8) . 3_557
O4 Mn1 Mn2 O13 170.40(8) . 3_557
N1 Mn1 Mn2 O13 -135.27(13) . 3_557
O2 Mn1 Mn2 O13 -93.95(7) . 3_557
O8 Mn1 Mn2 O13 94.10(8) . 3_557
O1 Mn1 Mn2 C36 65.70(17) . .
O6 Mn1 Mn2 C36 13.41(14) . .
O4 Mn1 Mn2 C36 -165.96(14) . .
N1 Mn1 Mn2 C36 -111.63(18) . .
O2 Mn1 Mn2 C36 -70.31(14) . .
O8 Mn1 Mn2 C36 117.74(14) . .
O6 Mn1 O1 Mn2 133.50(10) . .
O4 Mn1 O1 Mn2 -49.42(11) . .
N1 Mn1 O1 Mn2 42(2) . .
O2 Mn1 O1 Mn2 41.85(11) . .
O8 Mn1 O1 Mn2 -133.92(10) . .
O6 Mn1 O1 Mn3 -56.81(9) . .
O4 Mn1 O1 Mn3 120.27(9) . .
N1 Mn1 O1 Mn3 -148(2) . .
O2 Mn1 O1 Mn3 -148.45(8) . .
O8 Mn1 O1 Mn3 35.77(9) . .
Mn2 Mn1 O1 Mn3 169.69(16) . .
O3 Mn2 O1 Mn1 -55.83(11) . .
O10 Mn2 O1 Mn1 124.93(10) . .
O12 Mn2 O1 Mn1 -146.2(2) . .
O5 Mn2 O1 Mn1 38.08(11) . .
O13 Mn2 O1 Mn1 -147.52(9) 3_557 .
C36 Mn2 O1 Mn1 -148.05(9) . .
O3 Mn2 O1 Mn3 135.49(10) . .
O10 Mn2 O1 Mn3 -43.75(10) . .
O12 Mn2 O1 Mn3 45.1(3) . .
O5 Mn2 O1 Mn3 -130.60(9) . .
O13 Mn2 O1 Mn3 43.80(11) 3_557 .
C36 Mn2 O1 Mn3 43.27(15) . .
Mn1 Mn2 O1 Mn3 -168.68(17) . .
O7 Mn3 O1 Mn1 40.05(9) . .
O9 Mn3 O1 Mn1 -64.60(9) . .
O11 Mn3 O1 Mn1 -158.97(9) . .
O13 Mn3 O1 Mn1 150.5(9) . .
O11 Mn3 O1 Mn1 125.67(8) 3_557 .
O7 Mn3 O1 Mn2 -150.48(10) . .
O9 Mn3 O1 Mn2 104.86(10) . .
O11 Mn3 O1 Mn2 10.49(10) . .
O13 Mn3 O1 Mn2 -40.0(9) . .
O11 Mn3 O1 Mn2 -64.86(10) 3_557 .
O1 Mn1 O2 C1 -6.0(2) . .
O6 Mn1 O2 C1 -100.8(2) . .
O4 Mn1 O2 C1 88.0(2) . .
N1 Mn1 O2 C1 174.0(2) . .
O8 Mn1 O2 C1 150.9(3) . .
Mn2 Mn1 O2 C1 13.91(19) . .
O1 Mn2 O3 C1 44.6(2) . .
O10 Mn2 O3 C1 -140.3(4) . .
O12 Mn2 O3 C1 -150.1(2) . .
O5 Mn2 O3 C1 -56.0(2) . .
O13 Mn2 O3 C1 150.9(2) 3_557 .
C36 Mn2 O3 C1 -179.5(2) . .
Mn1 Mn2 O3 C1 20.32(19) . .
O1 Mn1 O4 C8 35.2(2) . .
O6 Mn1 O4 C8 -163.7(4) . .
N1 Mn1 O4 C8 -142.7(2) . .
O2 Mn1 O4 C8 -59.7(2) . .
O8 Mn1 O4 C8 129.9(2) . .
Mn2 Mn1 O4 C8 12.7(2) . .
O1 Mn2 O5 C8 3.89(19) . .
O3 Mn2 O5 C8 99.65(18) . .
O10 Mn2 O5 C8 -89.16(18) . .
O12 Mn2 O5 C8 -175.03(18) . .
O13 Mn2 O5 C8 -164.22(16) 3_557 .
C36 Mn2 O5 C8 -170.98(17) . .
Mn1 Mn2 O5 C8 21.85(17) . .
O1 Mn1 O6 C15 56.6(2) . .
O4 Mn1 O6 C15 -104.5(5) . .
N1 Mn1 O6 C15 -125.5(2) . .
O2 Mn1 O6 C15 151.5(2) . .
O8 Mn1 O6 C15 -38.7(2) . .
Mn2 Mn1 O6 C15 79.38(19) . .
O9 Mn3 O7 C15 90.9(2) . .
O1 Mn3 O7 C15 -0.1(2) . .
O11 Mn3 O7 C15 -100.8(3) . .
O13 Mn3 O7 C15 -176.3(2) . .
O11 Mn3 O7 C15 -92.3(2) 3_557 .
O1 Mn1 O8 C22 27.9(2) . .
O6 Mn1 O8 C22 122.8(2) . .
O4 Mn1 O8 C22 -65.4(2) . .
N1 Mn1 O8 C22 -151.9(2) . .
O2 Mn1 O8 C22 -128.9(4) . .
Mn2 Mn1 O8 C22 5.2(2) . .
O7 Mn3 O9 C22 -42.18(19) . .
O1 Mn3 O9 C22 52.74(18) . .
O11 Mn3 O9 C22 141.70(18) . .
O13 Mn3 O9 C22 -129.55(18) . .
O11 Mn3 O9 C22 156.1(3) 3_557 .
O1 Mn2 O10 C29 54.63(19) . .
O3 Mn2 O10 C29 -120.5(4) . .
O12 Mn2 O10 C29 -110.73(19) . .
O5 Mn2 O10 C29 154.71(18) . .
O13 Mn2 O10 C29 -51.40(18) 3_557 .
C36 Mn2 O10 C29 -81.11(19) . .
Mn1 Mn2 O10 C29 79.72(18) . .
O7 Mn3 O11 C29 150.27(19) . .
O9 Mn3 O11 C29 -41.13(17) . .
O1 Mn3 O11 C29 48.57(17) . .
O13 Mn3 O11 C29 -134.50(17) . .
O11 Mn3 O11 C29 141.56(19) 3_557 .
O7 Mn3 O11 Mn3 8.7(2) . 3_557
O9 Mn3 O11 Mn3 177.31(7) . 3_557
O1 Mn3 O11 Mn3 -93.00(7) . 3_557
O13 Mn3 O11 Mn3 83.94(7) . 3_557
O11 Mn3 O11 Mn3 0.0 3_557 3_557
O1 Mn2 O12 C36 -2.6(4) . .
O3 Mn2 O12 C36 -94.28(14) . .
O10 Mn2 O12 C36 87.21(14) . .
O5 Mn2 O12 C36 173.16(14) . .
O13 Mn2 O12 C36 -1.15(13) 3_557 .
Mn1 Mn2 O12 C36 -124.96(16) . .
O7 Mn3 O13 C36 -6.2(2) . 3_557
O9 Mn3 O13 C36 98.3(2) . 3_557
O1 Mn3 O13 C36 -116.9(9) . 3_557
O11 Mn3 O13 C36 -167.4(2) . 3_557
O11 Mn3 O13 C36 -92.0(2) 3_557 3_557
O7 Mn3 O13 Mn2 103.30(8) . 3_557
O9 Mn3 O13 Mn2 -152.24(8) . 3_557
O1 Mn3 O13 Mn2 -7.5(9) . 3_557
O11 Mn3 O13 Mn2 -57.96(8) . 3_557
O11 Mn3 O13 Mn2 17.54(7) 3_557 3_557
O1 Mn1 N1 C43B -80(3) . .
O6 Mn1 N1 C43B -172(2) . .
O4 Mn1 N1 C43B 11(2) . .
O2 Mn1 N1 C43B -80(2) . .
O8 Mn1 N1 C43B 96(2) . .
Mn2 Mn1 N1 C43B -41(2) . .
O1 Mn1 N1 C47B 105(3) . .
O6 Mn1 N1 C47B 13.6(12) . .
O4 Mn1 N1 C47B -163.1(12) . .
O2 Mn1 N1 C47B 105.4(12) . .
O8 Mn1 N1 C47B -78.8(12) . .
Mn2 Mn1 N1 C47B 145.0(12) . .
O1 Mn1 N1 C43 -119(2) . .
O6 Mn1 N1 C43 149.5(3) . .
O4 Mn1 N1 C43 -27.3(3) . .
O2 Mn1 N1 C43 -118.7(3) . .
O8 Mn1 N1 C43 57.1(3) . .
Mn2 Mn1 N1 C43 -79.1(4) . .
O1 Mn1 N1 C47 58(2) . .
O6 Mn1 N1 C47 -33.4(3) . .
O4 Mn1 N1 C47 149.8(3) . .
O2 Mn1 N1 C47 58.4(3) . .
O8 Mn1 N1 C47 -125.9(3) . .
Mn2 Mn1 N1 C47 97.9(3) . .
Mn1 O2 C1 O3 -5.2(4) . .
Mn1 O2 C1 C2 175.81(15) . .
Mn2 O3 C1 O2 -18.1(4) . .
Mn2 O3 C1 C2 160.92(15) . .
O2 C1 C2 C3 -173.6(2) . .
O3 C1 C2 C3 7.3(3) . .
O2 C1 C2 C7 7.6(3) . .
O3 C1 C2 C7 -171.5(2) . .
C7 C2 C3 C4 -1.2(4) . .
C1 C2 C3 C4 180.0(2) . .
C2 C3 C4 C5 0.8(4) . .
C3 C4 C5 C6 -0.1(4) . .
C4 C5 C6 C7 -0.3(4) . .
C5 C6 C7 C2 -0.1(4) . .
C3 C2 C7 C6 0.9(4) . .
C1 C2 C7 C6 179.6(2) . .
Mn2 O5 C8 O4 -22.7(3) . .
Mn2 O5 C8 C9 156.17(16) . .
Mn1 O4 C8 O5 0.4(4) . .
Mn1 O4 C8 C9 -178.58(16) . .
O5 C8 C9 C14 -172.2(2) . .
O4 C8 C9 C14 6.8(3) . .
O5 C8 C9 C10 6.1(4) . .
O4 C8 C9 C10 -174.9(2) . .
C14 C9 C10 C11 -1.1(4) . .
C8 C9 C10 C11 -179.4(3) . .
C9 C10 C11 C12 1.2(5) . .
C10 C11 C12 C13 -0.2(5) . .
C11 C12 C13 C14 -0.7(4) . .
C12 C13 C14 C9 0.7(4) . .
C10 C9 C14 C13 0.2(4) . .
C8 C9 C14 C13 178.5(2) . .
Mn3 O7 C15 O6 -9.4(4) . .
Mn3 O7 C15 C16 172.24(15) . .
Mn1 O6 C15 O7 -22.6(3) . .
Mn1 O6 C15 C16 155.77(16) . .
O7 C15 C16 C21 21.0(3) . .
O6 C15 C16 C21 -157.5(2) . .
O7 C15 C16 C17 -161.7(2) . .
O6 C15 C16 C17 19.9(3) . .
C21 C16 C17 C18 0.4(4) . .
C15 C16 C17 C18 -176.9(3) . .
C16 C17 C18 C19 1.1(5) . .
C17 C18 C19 C20 -1.3(5) . .
C18 C19 C20 C21 0.0(5) . .
C19 C20 C21 C16 1.5(5) . .
C17 C16 C21 C20 -1.7(4) . .
C15 C16 C21 C20 175.6(3) . .
Mn1 O8 C22 O9 -50.9(3) . .
Mn1 O8 C22 C23 130.79(19) . .
Mn3 O9 C22 O8 -1.7(3) . .
Mn3 O9 C22 C23 176.60(15) . .
O8 C22 C23 C28 170.1(2) . .
O9 C22 C23 C28 -8.4(4) . .
O8 C22 C23 C24 -10.2(4) . .
O9 C22 C23 C24 171.3(2) . .
C28 C23 C24 C25 -0.4(4) . .
C22 C23 C24 C25 179.9(3) . .
C23 C24 C25 C26 -1.6(5) . .
C24 C25 C26 C27 1.7(5) . .
C25 C26 C27 C28 0.3(4) . .
C24 C23 C28 C27 2.3(4) . .
C22 C23 C28 C27 -178.0(2) . .
C26 C27 C28 C23 -2.2(4) . .
Mn2 O10 C29 O11 -5.3(3) . .
Mn2 O10 C29 C30 172.28(15) . .
Mn2 O10 C29 C30B -176.8(11) . .
Mn3 O11 C29 O10 -56.9(3) . .
Mn3 O11 C29 O10 78.0(3) 3_557 .
Mn3 O11 C29 C30 125.60(19) . .
Mn3 O11 C29 C30 -99.5(2) 3_557 .
Mn3 O11 C29 C30B 115.4(10) . .
Mn3 O11 C29 C30B -109.8(10) 3_557 .
O10 C29 C30 C31 -178.98(16) . .
O11 C29 C30 C31 -1.3(3) . .
C30B C29 C30 C31 60(5) . .
O10 C29 C30 C35 -1.0(3) . .
O11 C29 C30 C35 176.70(18) . .
C30B C29 C30 C35 -122(5) . .
C35 C30 C31 C32 0.0 . .
C29 C30 C31 C32 178.0(2) . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C34 0.0 . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C30 0.0 . .
C31 C30 C35 C34 0.0 . .
C29 C30 C35 C34 -178.0(2) . .
O10 C29 C30B C31B -165.8(7) . .
O11 C29 C30B C31B 21.9(13) . .
C30 C29 C30B C31B -101(5) . .
O10 C29 C30B C35B 20.7(17) . .
O11 C29 C30B C35B -151.6(9) . .
C30 C29 C30B C35B 85(4) . .
C35B C30B C31B C32B 0.0 . .
C29 C30B C31B C32B -173.4(18) . .
C30B C31B C32B C33B 0.0 . .
C31B C32B C33B C34B 0.0 . .
C32B C33B C34B C35B 0.0 . .
C33B C34B C35B C30B 0.0 . .
C31B C30B C35B C34B 0.0 . .
C29 C30B C35B C34B 173.6(18) . .
Mn2 O12 C36 O13 2.1(2) . 3_557
Mn2 O12 C36 C37 -178.48(17) . .
O1 Mn2 C36 O13 1.04(18) . 3_557
O3 Mn2 C36 O13 -94.13(13) . 3_557
O10 Mn2 C36 O13 91.46(13) . 3_557
O12 Mn2 C36 O13 -178.0(2) . 3_557
O5 Mn2 C36 O13 173.79(11) . 3_557
Mn1 Mn2 C36 O13 -38.6(2) . 3_557
O1 Mn2 C36 O12 179.05(13) . .
O3 Mn2 C36 O12 83.88(14) . .
O10 Mn2 C36 O12 -90.53(14) . .
O5 Mn2 C36 O12 -8.20(17) . .
O13 Mn2 C36 O12 178.0(2) 3_557 .
Mn1 Mn2 C36 O12 139.43(13) . .
O1 Mn2 C36 C37 -174.2(8) . .
O3 Mn2 C36 C37 90.7(8) . .
O10 Mn2 C36 C37 -83.7(8) . .
O12 Mn2 C36 C37 6.8(8) . .
O5 Mn2 C36 C37 -1.4(9) . .
O13 Mn2 C36 C37 -175.2(9) 3_557 .
Mn1 Mn2 C36 C37 146.2(8) . .
O13 C36 C37 C42 11.2(3) 3_557 .
O12 C36 C37 C42 -168.1(2) . .
Mn2 C36 C37 C42 -174.1(7) . .
O13 C36 C37 C38 -168.4(2) 3_557 .
O12 C36 C37 C38 12.2(3) . .
Mn2 C36 C37 C38 6.3(10) . .
C42 C37 C38 C39 -0.6(4) . .
C36 C37 C38 C39 179.1(2) . .
C37 C38 C39 C40 0.8(4) . .
C38 C39 C40 C41 -0.6(4) . .
C39 C40 C41 C42 0.1(5) . .
C38 C37 C42 C41 0.1(4) . .
C36 C37 C42 C41 -179.6(2) . .
C40 C41 C42 C37 0.2(4) . .
C43B N1 C43 C44 80(3) . .
C47B N1 C43 C44 -35.3(12) . .
C47 N1 C43 C44 3.9(7) . .
Mn1 N1 C43 C44 -179.0(4) . .
N1 C43 C44 C45 -0.4(8) . .
C43 C44 C45 C46B 37.2(12) . .
C43 C44 C45 C46 -2.9(7) . .
C43 C44 C45 C44B -76(2) . .
C46B C45 C46 C47 -76.2(16) . .
C44 C45 C46 C47 2.7(7) . .
C44B C45 C46 C47 41.9(15) . .
C43B N1 C47 C46 -37.4(18) . .
C47B N1 C47 C46 71.8(15) . .
C43 N1 C47 C46 -4.1(6) . .
Mn1 N1 C47 C46 178.8(4) . .
C45 C46 C47 N1 0.9(8) . .
C47B N1 C43B C44B -12(4) . .
C43 N1 C43B C44B -88(4) . .
C47 N1 C43B C44B 29(4) . .
Mn1 N1 C43B C44B 173(2) . .
C46B C45 C44B C43B -11(3) . .
C44 C45 C44B C43B 71(3) . .
C46 C45 C44B C43B -50(3) . .
N1 C43B C44B C45 17(5) . .
C44 C45 C46B C47B -38(2) . .
C46 C45 C46B C47B 79(2) . .
C44B C45 C46B C47B 4(3) . .
C43B N1 C47B C46B 4(3) . .
C43 N1 C47B C46B 36(2) . .
C47 N1 C47B C46B -82(2) . .
Mn1 N1 C47B C46B 178.5(15) . .
C45 C46B C47B N1 0(3) . .
N1S C1S C2S C1T -50(6) . 3_765
