#------------------------------------------------------------------------------
#$Date: 2020-05-20 08:05:10 +0300 (Wed, 20 May 2020) $
#$Revision: 252206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243396.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_2243396
loop_
_publ_author_name
'Zaleski, Curtis M.'
'Zeller, Matthias'
_publ_section_title
;
 Synthesis and crystal structure of two manganese-based 12-metallacrown-4
 complexes: Na₂(3-chlorobenzoate)₂[12-MCMn(III)N(shi)-4](DMF)₆ and
 MnNa(3-chlorobenzoate)₃[12-MCMn(III)N(shi)-4](DMF)(H₂O)₄·4DMF·0.72H₂O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              848
_journal_page_last               856
_journal_paper_doi               10.1107/S2056989020006362
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac
;
[Mn5 Na (C7 H4 Cl1 O2)3 (C7 H4 N1 O3)4 (C3 H7 N1 O1) (H2 O1)4],
4C3 H7 N O, 0.718H2 O
;
_chemical_formula_moiety
'C52 H43 Cl3 Mn5 N5 Na O23, 4(C3 H7 N O), 0.718(H2 O)'
_chemical_formula_sum            'C64 H72.44 Cl3 Mn5 N9 Na O27.72'
_chemical_formula_weight         1815.30
_chemical_name_systematic
;Tetra-μ-aqua-tris(μ-3-chlorobenzoato)(dimethylformamide)tetrakis(μ₄-N,2-dioxidobenzene-1-carboximidato)pentamanganese(III)sodium(I)
dimethylformamide tetraolvate 0.72-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.235(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1955(9)
_cell_length_b                   16.3349(11)
_cell_length_c                   16.6144(10)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1841
_cell_measurement_theta_min      2.7569
_cell_volume                     3842.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015),
shelXle  (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            118654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.249
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.691
_refine_ls_abs_structure_details
;
Flack x determined using 10010 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.000(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         27291
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+0.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                24179
_reflns_number_total             27291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2160sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2243396
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.94848(3) 0.74796(2) 0.12192(2) 0.01712(7) Uani d 1 . .
Mn Mn2 0.88182(3) 0.55381(2) 0.20529(2) 0.01784(7) Uani d 1 . .
Mn Mn3 0.84120(3) 0.80306(2) 0.32631(2) 0.02092(8) Uani d 1 . .
Mn Mn4 0.79257(3) 0.92045(2) 0.07682(2) 0.01758(7) Uani d 1 . .
Mn Mn5 0.80131(3) 0.66570(2) -0.04269(2) 0.01977(7) Uani d 1 . .
Cl Cl1 1.43537(7) 0.72511(8) 0.22049(9) 0.0627(3) Uani d 1 . .
Cl Cl2 1.36255(7) 0.88134(7) 0.04017(8) 0.0566(3) Uani d 1 . .
Cl Cl3 1.37297(7) 0.65953(6) 0.00448(8) 0.0499(2) Uani d 1 . .
Na Na1 0.72158(8) 0.72202(7) 0.14880(7) 0.0237(2) Uani d 1 . .
O O1 0.87675(13) 0.66896(10) 0.22245(10) 0.0181(3) Uani d 1 . .
O O2 0.87704(14) 0.55137(12) 0.32112(11) 0.0224(3) Uani d 1 . .
O O3 0.82492(18) 0.77918(14) 0.43375(12) 0.0327(5) Uani d 1 . .
O O4 0.85092(14) 0.82488(11) 0.21559(11) 0.0221(4) Uani d 1 . .
O O5 0.79567(16) 0.91481(12) 0.32656(11) 0.0263(4) Uani d 1 . .
O O6 0.74502(16) 1.02397(12) 0.09454(11) 0.0259(4) Uani d 1 . .
O O7 0.82177(13) 0.80836(11) 0.05780(10) 0.0174(3) Uani d 1 . .
O O8 0.75439(13) 0.91719(11) -0.03804(11) 0.0197(3) Uani d 1 . .
O O9 0.73472(17) 0.67929(12) -0.14280(12) 0.0279(4) Uani d 1 . .
O O10 0.85109(13) 0.65224(11) 0.06581(10) 0.0188(3) Uani d 1 . .
O O11 0.80267(15) 0.54635(11) -0.03933(12) 0.0239(4) Uani d 1 . .
O O12 0.87122(16) 0.44136(11) 0.19019(12) 0.0256(4) Uani d 1 . .
O O13 1.06930(15) 0.68575(14) 0.17489(15) 0.0333(5) Uani d 1 . .
O O14 1.03540(14) 0.55599(13) 0.20912(13) 0.0266(4) Uani d 1 . .
O O15 1.01555(14) 0.86423(12) 0.12682(12) 0.0250(4) Uani d 1 . .
O O16 0.93343(15) 0.96135(13) 0.05707(13) 0.0286(4) Uani d 1 . .
O O17 1.01332(17) 0.73627(14) 0.00900(13) 0.0314(4) Uani d 1 . .
O O18 0.93645(17) 0.66595(14) -0.09162(13) 0.0304(4) Uani d 1 . .
O O19 0.70789(16) 0.57678(14) 0.19746(13) 0.0282(4) Uani d 1 . .
H H19A 0.686(3) 0.571(3) 0.2404(19) 0.042 Uiso d 1 . .
H H19B 0.672(3) 0.551(3) 0.165(2) 0.042 Uiso d 1 . .
O O20 0.68174(15) 0.76328(14) 0.28274(13) 0.0281(4) Uani d 1 . .
H H20A 0.665(3) 0.725(2) 0.310(3) 0.042 Uiso d 1 . .
H H20B 0.645(3) 0.804(2) 0.289(3) 0.042 Uiso d 1 . .
O O21 0.63857(15) 0.85442(15) 0.10221(13) 0.0299(4) Uani d 1 . .
H H21A 0.602(3) 0.850(3) 0.061(2) 0.045 Uiso d 1 . .
H H21B 0.599(3) 0.882(3) 0.127(3) 0.045 Uiso d 1 . .
O O22 0.65301(15) 0.66842(13) 0.02323(14) 0.0281(4) Uani d 1 . .
H H22A 0.615(3) 0.699(3) -0.004(3) 0.042 Uiso d 1 . .
H H22B 0.626(3) 0.6235(19) 0.028(3) 0.042 Uiso d 1 . .
O O23 0.98758(19) 0.84110(16) 0.36432(15) 0.0389(5) Uani d 1 . .
O O24 0.63713(17) 0.61014(15) 0.34356(13) 0.0329(4) Uani d 1 . .
O O25 0.56256(19) 0.89325(19) 0.24735(16) 0.0446(6) Uani d 1 . .
O O26 0.54987(17) 0.79780(16) -0.03879(16) 0.0369(5) Uani d 1 . .
O O28 0.5391(3) 0.6059(3) -0.1628(3) 0.0623(14) Uani d 0.718(6) . .
H H28A 0.497(5) 0.6239(18) -0.127(4) 0.093 Uiso d 0.718(6) . .
H H28B 0.598(3) 0.624(6) -0.148(5) 0.093 Uiso d 0.718(6) . .
N N1 0.87138(15) 0.68908(13) 0.30410(12) 0.0173(3) Uani d 1 . .
N N2 0.81668(16) 0.90282(13) 0.19300(12) 0.0195(4) Uani d 1 . .
N N3 0.79729(15) 0.78406(12) -0.02184(11) 0.0163(3) Uani d 1 . .
N N4 0.86362(15) 0.57017(12) 0.08839(12) 0.0174(3) Uani d 1 . .
N N5 1.1422(2) 0.86518(17) 0.34591(17) 0.0360(6) Uani d 1 . .
N N6 0.61309(18) 0.59868(17) 0.47635(15) 0.0290(5) Uani d 1 . .
N N7 0.4892(3) 1.0103(3) 0.2817(2) 0.0583(11) Uani d 1 . .
N N8 0.4921(2) 0.86435(19) -0.1525(2) 0.0380(6) Uani d 1 . .
C C1 0.86952(16) 0.62440(15) 0.35126(14) 0.0187(4) Uani d 1 . .
C C2 0.86233(18) 0.63451(17) 0.43869(14) 0.0210(4) Uani d 1 . .
C C3 0.8751(2) 0.56420(18) 0.48703(16) 0.0261(5) Uani d 1 . .
H H3 0.884687 0.512773 0.462218 0.031 Uiso calc 1 . .
C C4 0.8740(2) 0.5686(2) 0.57046(17) 0.0321(6) Uani d 1 . .
H H4 0.882371 0.520732 0.602696 0.038 Uiso calc 1 . .
C C5 0.8604(2) 0.6443(2) 0.60579(17) 0.0358(7) Uani d 1 . .
H H5 0.861196 0.648234 0.662886 0.043 Uiso calc 1 . .
C C6 0.8456(2) 0.7142(2) 0.55925(16) 0.0332(6) Uani d 1 . .
H H6 0.835577 0.765191 0.584798 0.040 Uiso calc 1 . .
C C7 0.8454(2) 0.71057(18) 0.47441(15) 0.0248(5) Uani d 1 . .
C C8 0.78751(19) 0.94529(15) 0.25412(15) 0.0213(4) Uani d 1 . .
C C9 0.7475(2) 1.02746(16) 0.24081(15) 0.0231(5) Uani d 1 . .
C C10 0.7290(3) 1.07315(19) 0.30896(18) 0.0354(7) Uani d 1 . .
H H10 0.740587 1.049507 0.360992 0.042 Uiso calc 1 . .
C C11 0.6941(4) 1.1521(2) 0.3022(2) 0.0518(11) Uani d 1 . .
H H11 0.682379 1.182691 0.349058 0.062 Uiso calc 1 . .
C C12 0.6762(3) 1.1862(2) 0.2253(2) 0.0452(9) Uani d 1 . .
H H12 0.652336 1.240365 0.219919 0.054 Uiso calc 1 . .
C C13 0.6930(2) 1.14180(17) 0.15718(17) 0.0305(6) Uani d 1 . .
H H13 0.679519 1.165580 0.105426 0.037 Uiso calc 1 . .
C C14 0.7298(2) 1.06154(15) 0.16324(15) 0.0217(4) Uani d 1 . .
C C15 0.76197(17) 0.84357(14) -0.06743(13) 0.0163(4) Uani d 1 . .
C C16 0.73348(17) 0.82784(15) -0.15250(14) 0.0188(4) Uani d 1 . .
C C17 0.7173(2) 0.89589(17) -0.20221(16) 0.0266(5) Uani d 1 . .
H H17 0.723889 0.949159 -0.179553 0.032 Uiso calc 1 . .
C C18 0.6918(3) 0.8877(2) -0.28359(18) 0.0364(7) Uani d 1 . .
H H18 0.683475 0.934520 -0.317235 0.044 Uiso calc 1 . .
C C19 0.6785(3) 0.8092(2) -0.31541(18) 0.0370(7) Uani d 1 . .
H H19 0.658535 0.802855 -0.370895 0.044 Uiso calc 1 . .
C C20 0.6938(2) 0.74110(18) -0.26811(16) 0.0278(5) Uani d 1 . .
H H20 0.684501 0.688270 -0.291265 0.033 Uiso calc 1 . .
C C21 0.72295(18) 0.74846(15) -0.18567(14) 0.0197(4) Uani d 1 . .
C C22 0.83631(17) 0.51901(15) 0.03055(15) 0.0190(4) Uani d 1 . .
C C23 0.84626(17) 0.43050(14) 0.04471(15) 0.0197(4) Uani d 1 . .
C C24 0.8402(2) 0.37860(16) -0.02240(17) 0.0245(5) Uani d 1 . .
H H24 0.829900 0.401564 -0.074839 0.029 Uiso calc 1 . .
C C25 0.8490(2) 0.29459(17) -0.0142(2) 0.0306(6) Uani d 1 . .
H H25 0.844732 0.260176 -0.060464 0.037 Uiso calc 1 . .
C C26 0.8642(2) 0.26108(17) 0.0632(2) 0.0319(6) Uani d 1 . .
H H26 0.869740 0.203475 0.069847 0.038 Uiso calc 1 . .
C C27 0.8711(2) 0.31183(17) 0.13012(19) 0.0297(6) Uani d 1 . .
H H27 0.881245 0.288262 0.182318 0.036 Uiso calc 1 . .
C C28 0.86365(18) 0.39730(15) 0.12278(16) 0.0208(4) Uani d 1 . .
C C29 1.09125(18) 0.61447(17) 0.19911(16) 0.0231(5) Uani d 1 . .
C C30 1.19483(18) 0.59768(17) 0.21915(16) 0.0232(5) Uani d 1 . .
C C31 1.2604(2) 0.66010(19) 0.20837(19) 0.0291(5) Uani d 1 . .
H H31 1.240250 0.711423 0.186383 0.035 Uiso calc 1 . .
C C32 1.3555(2) 0.6458(2) 0.2304(2) 0.0343(6) Uani d 1 . .
C C33 1.3867(2) 0.5711(2) 0.26120(19) 0.0326(6) Uani d 1 . .
H H33 1.452044 0.562114 0.275118 0.039 Uiso calc 1 . .
C C34 1.3216(2) 0.5096(2) 0.27153(18) 0.0296(6) Uani d 1 . .
H H34 1.342280 0.458220 0.292975 0.036 Uiso calc 1 . .
C C35 1.2258(2) 0.52263(18) 0.25067(17) 0.0256(5) Uani d 1 . .
H H35 1.181605 0.480122 0.257983 0.031 Uiso calc 1 . .
C C36 1.00847(19) 0.92630(16) 0.08202(16) 0.0229(5) Uani d 1 . .
C C37 1.09942(19) 0.96143(16) 0.05575(15) 0.0228(5) Uani d 1 . .
C C38 1.1799(2) 0.91298(18) 0.06101(17) 0.0275(5) Uani d 1 . .
H H38 1.177235 0.858381 0.080410 0.033 Uiso calc 1 . .
C C39 1.2644(2) 0.9450(2) 0.0377(2) 0.0318(6) Uani d 1 . .
C C40 1.2704(2) 1.0247(2) 0.01019(18) 0.0318(6) Uani d 1 . .
H H40 1.328891 1.046305 -0.004390 0.038 Uiso calc 1 . .
C C41 1.1894(2) 1.07257(18) 0.00434(17) 0.0291(6) Uani d 1 . .
H H41 1.192473 1.127102 -0.015157 0.035 Uiso calc 1 . .
C C42 1.1037(2) 1.04164(17) 0.02669(16) 0.0255(5) Uani d 1 . .
H H42 1.048582 1.074773 0.022236 0.031 Uiso calc 1 . .
C C43 1.0099(2) 0.69213(16) -0.05311(17) 0.0267(5) Uani d 1 . .
C C44 1.1038(2) 0.66875(17) -0.08435(17) 0.0273(5) Uani d 1 . .
C C45 1.1853(2) 0.67586(18) -0.0333(2) 0.0311(6) Uani d 1 . .
H H45 1.182075 0.696497 0.019891 0.037 Uiso calc 1 . .
C C46 1.2717(2) 0.65257(19) -0.0605(2) 0.0353(7) Uani d 1 . .
C C47 1.2781(3) 0.6242(2) -0.1388(2) 0.0407(8) Uani d 1 . .
H H47 1.337575 0.609879 -0.157422 0.049 Uiso calc 1 . .
C C48 1.1958(3) 0.6172(2) -0.1893(2) 0.0375(7) Uani d 1 . .
H H48 1.199314 0.597953 -0.242982 0.045 Uiso calc 1 . .
C C49 1.1085(3) 0.63816(18) -0.16235(18) 0.0318(6) Uani d 1 . .
H H49 1.052487 0.631654 -0.196770 0.038 Uiso calc 1 . .
C C50 1.0534(3) 0.8454(2) 0.3205(2) 0.0372(7) Uani d 1 . .
H H50 1.040451 0.833992 0.264771 0.045 Uiso calc 1 . .
C C51 1.1663(3) 0.8825(2) 0.4306(2) 0.0439(8) Uani d 1 . .
H H51A 1.197463 0.936011 0.435834 0.066 Uiso calc 1 . .
H H51B 1.209159 0.840091 0.453451 0.066 Uiso calc 1 . .
H H51C 1.108709 0.883197 0.459604 0.066 Uiso calc 1 . .
C C52 1.2180(3) 0.8640(3) 0.2919(3) 0.0493(9) Uani d 1 . .
H H52A 1.194479 0.841259 0.239647 0.074 Uiso calc 1 . .
H H52B 1.269913 0.829932 0.315277 0.074 Uiso calc 1 . .
H H52C 1.240804 0.919863 0.284372 0.074 Uiso calc 1 . .
C C53 0.6344(2) 0.56990(19) 0.40588(18) 0.0287(5) Uani d 1 . .
H H53 0.648914 0.513254 0.402979 0.034 Uiso calc 1 . .
C C54 0.5930(3) 0.6854(3) 0.4853(3) 0.0496(10) Uani d 1 . .
H H54A 0.652425 0.715561 0.495198 0.074 Uiso calc 1 . .
H H54B 0.553887 0.693345 0.530827 0.074 Uiso calc 1 . .
H H54C 0.559159 0.705839 0.435730 0.074 Uiso calc 1 . .
C C55 0.6146(3) 0.5472(3) 0.5480(2) 0.0473(9) Uani d 1 . .
H H55A 0.630461 0.490895 0.533684 0.071 Uiso calc 1 . .
H H55B 0.552273 0.548074 0.569726 0.071 Uiso calc 1 . .
H H55C 0.662057 0.567908 0.588780 0.071 Uiso calc 1 . .
C C56 0.5413(3) 0.9439(3) 0.2970(3) 0.0561(12) Uani d 1 . .
H H56 0.564073 0.934855 0.351475 0.067 Uiso calc 1 . .
C C57 0.4582(5) 1.0323(4) 0.1996(3) 0.0798(19) Uani d 1 . .
H H57A 0.485907 0.994340 0.162163 0.120 Uiso calc 1 . .
H H57B 0.478695 1.088213 0.188577 0.120 Uiso calc 1 . .
H H57C 0.389196 1.029137 0.192349 0.120 Uiso calc 1 . .
C C58 0.4721(4) 1.0682(5) 0.3470(4) 0.086(2) Uani d 1 . .
H H58A 0.492393 1.123106 0.332017 0.129 Uiso calc 1 . .
H H58B 0.507917 1.050939 0.396783 0.129 Uiso calc 1 . .
H H58C 0.404530 1.069058 0.355617 0.129 Uiso calc 1 . .
C C59 0.5163(2) 0.7986(2) -0.1100(2) 0.0371(7) Uani d 1 . .
H H59 0.507364 0.747153 -0.136144 0.045 Uiso calc 1 . .
C C60 0.5023(3) 0.9463(2) -0.1198(3) 0.0470(9) Uani d 1 . .
H H60A 0.546487 0.977347 -0.150636 0.071 Uiso calc 1 . .
H H60B 0.526599 0.943363 -0.063153 0.071 Uiso calc 1 . .
H H60C 0.440667 0.973627 -0.123632 0.071 Uiso calc 1 . .
C C61 0.4571(4) 0.8571(3) -0.2372(3) 0.0595(12) Uani d 1 . .
H H61A 0.484238 0.900789 -0.268536 0.089 Uiso calc 1 . .
H H61B 0.388059 0.861744 -0.241617 0.089 Uiso calc 1 . .
H H61C 0.475446 0.803758 -0.258093 0.089 Uiso calc 1 . .
O O27 0.6052(6) 0.5130(3) 0.0592(4) 0.0320(11) Uani d 0.718(6) A 1
C C62 0.6006(3) 0.4733(3) -0.0046(3) 0.0298(8) Uani d 0.718(6) A 1
H H62 0.594657 0.502532 -0.054164 0.036 Uiso calc 0.718(6) A 1
N N9 0.6034(3) 0.3918(2) -0.0072(2) 0.0237(7) Uani d 0.718(6) A 1
C C63 0.6113(4) 0.3432(3) 0.0650(3) 0.0378(10) Uani d 0.718(6) A 1
H H63A 0.566156 0.297783 0.059700 0.057 Uiso calc 0.718(6) A 1
H H63B 0.597531 0.377271 0.111236 0.057 Uiso calc 0.718(6) A 1
H H63C 0.675588 0.321378 0.073329 0.057 Uiso calc 0.718(6) A 1
C C64 0.6022(12) 0.3530(7) -0.0877(6) 0.045(3) Uani d 0.718(6) A 1
H H64A 0.594719 0.395288 -0.129559 0.067 Uiso calc 0.718(6) A 1
H H64B 0.549386 0.314372 -0.094251 0.067 Uiso calc 0.718(6) A 1
H H64C 0.661727 0.323691 -0.092731 0.067 Uiso calc 0.718(6) A 1
O O27B 0.616(2) 0.5054(13) 0.0773(14) 0.061(6) Uani d 0.282(6) A 2
C C62B 0.6184(8) 0.4417(9) 0.0424(8) 0.041(2) Uani d 0.282(6) A 2
H H62B 0.635682 0.396191 0.075905 0.049 Uiso calc 0.282(6) A 2
N N9B 0.6016(8) 0.4235(9) -0.0353(8) 0.047(3) Uani d 0.282(6) A 2
C C63B 0.5828(10) 0.4949(11) -0.0902(9) 0.057(4) Uani d 0.282(6) A 2
H H63D 0.642836 0.517217 -0.105915 0.085 Uiso calc 0.282(6) A 2
H H63E 0.548678 0.537152 -0.062287 0.085 Uiso calc 0.282(6) A 2
H H63F 0.544488 0.477096 -0.138570 0.085 Uiso calc 0.282(6) A 2
C C64B 0.599(2) 0.3423(13) -0.0723(17) 0.035(5) Uani d 0.282(6) A 2
H H64D 0.557796 0.343515 -0.122357 0.052 Uiso calc 0.282(6) A 2
H H64E 0.574243 0.302599 -0.034928 0.052 Uiso calc 0.282(6) A 2
H H64F 0.662842 0.326207 -0.084474 0.052 Uiso calc 0.282(6) A 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O15 Mn1 O13 . . 93.78(9) ?
O15 Mn1 O17 . . 83.90(8) ?
O13 Mn1 O17 . . 86.26(10) ?
O15 Mn1 O10 . . 154.16(7) ?
O13 Mn1 O10 . . 106.98(8) ?
O17 Mn1 O10 . . 82.32(8) ?
O15 Mn1 O7 . . 88.08(7) ?
O13 Mn1 O7 . . 175.86(9) ?
O17 Mn1 O7 . . 90.26(8) ?
O10 Mn1 O7 . . 70.26(6) ?
O15 Mn1 O1 . . 131.86(7) ?
O13 Mn1 O1 . . 79.95(8) ?
O17 Mn1 O1 . . 142.05(7) ?
O10 Mn1 O1 . . 68.52(6) ?
O7 Mn1 O1 . . 101.55(6) ?
O15 Mn1 O4 . . 78.10(7) ?
O13 Mn1 O4 . . 116.73(8) ?
O17 Mn1 O4 . . 151.39(8) ?
O10 Mn1 O4 . . 104.86(7) ?
O7 Mn1 O4 . . 67.28(6) ?
O1 Mn1 O4 . . 63.44(6) ?
O15 Mn1 Na1 . . 123.17(6) ?
O13 Mn1 Na1 . . 130.21(6) ?
O17 Mn1 Na1 . . 125.97(7) ?
O10 Mn1 Na1 . . 52.50(5) ?
O7 Mn1 Na1 . . 50.83(5) ?
O1 Mn1 Na1 . . 50.92(5) ?
O4 Mn1 Na1 . . 52.46(5) ?
O12 Mn2 O1 . . 173.08(9) ?
O12 Mn2 O2 . . 96.07(8) ?
O1 Mn2 O2 . . 82.34(8) ?
O12 Mn2 N4 . . 89.86(8) ?
O1 Mn2 N4 . . 90.57(8) ?
O2 Mn2 N4 . . 168.31(8) ?
O12 Mn2 O14 . . 95.23(9) ?
O1 Mn2 O14 . . 91.62(8) ?
O2 Mn2 O14 . . 94.59(8) ?
N4 Mn2 O14 . . 94.89(8) ?
O12 Mn2 O19 . . 94.11(9) ?
O1 Mn2 O19 . . 79.10(8) ?
O2 Mn2 O19 . . 86.99(8) ?
N4 Mn2 O19 . . 82.53(8) ?
O14 Mn2 O19 . . 170.31(8) ?
O12 Mn2 Na1 . . 131.87(7) ?
O1 Mn2 Na1 . . 42.64(6) ?
O2 Mn2 Na1 . . 101.83(6) ?
N4 Mn2 Na1 . . 66.90(6) ?
O14 Mn2 Na1 . . 126.85(6) ?
O19 Mn2 Na1 . . 43.60(5) ?
O3 Mn3 O4 . . 176.78(11) ?
O3 Mn3 O5 . . 97.50(9) ?
O4 Mn3 O5 . . 82.68(8) ?
O3 Mn3 N1 . . 91.49(9) ?
O4 Mn3 N1 . . 87.88(8) ?
O5 Mn3 N1 . . 167.83(8) ?
O3 Mn3 O23 . . 88.03(11) ?
O4 Mn3 O23 . . 95.18(10) ?
O5 Mn3 O23 . . 92.36(10) ?
N1 Mn3 O23 . . 96.15(9) ?
O3 Mn3 O20 . . 92.93(10) ?
O4 Mn3 O20 . . 83.86(8) ?
O5 Mn3 O20 . . 87.05(9) ?
N1 Mn3 O20 . . 84.30(8) ?
O23 Mn3 O20 . . 178.93(9) ?
O3 Mn3 Na1 . . 129.36(9) ?
O4 Mn3 Na1 . . 47.62(7) ?
O5 Mn3 Na1 . . 102.36(6) ?
N1 Mn3 Na1 . . 65.50(6) ?
O23 Mn3 Na1 . . 136.27(7) ?
O20 Mn3 Na1 . . 43.10(5) ?
O6 Mn4 O7 . . 171.16(9) ?
O6 Mn4 O8 . . 95.88(8) ?
O7 Mn4 O8 . . 81.92(7) ?
O6 Mn4 N2 . . 90.97(8) ?
O7 Mn4 N2 . . 89.88(8) ?
O8 Mn4 N2 . . 168.33(9) ?
O6 Mn4 O16 . . 95.41(9) ?
O7 Mn4 O16 . . 93.26(8) ?
O8 Mn4 O16 . . 93.06(8) ?
N2 Mn4 O16 . . 95.69(9) ?
O6 Mn4 O21 . . 91.92(9) ?
O7 Mn4 O21 . . 79.48(8) ?
O8 Mn4 O21 . . 88.28(8) ?
N2 Mn4 O21 . . 82.04(9) ?
O16 Mn4 O21 . . 172.37(8) ?
O6 Mn4 Na1 . . 130.59(7) ?
O7 Mn4 Na1 . . 42.75(6) ?
O8 Mn4 Na1 . . 103.60(6) ?
N2 Mn4 Na1 . . 64.87(7) ?
O16 Mn4 Na1 . . 127.67(6) ?
O21 Mn4 Na1 . . 44.83(6) ?
O9 Mn5 O10 . . 171.38(10) ?
O9 Mn5 O11 . . 98.50(9) ?
O10 Mn5 O11 . . 81.66(8) ?
O9 Mn5 N3 . . 91.18(8) ?
O10 Mn5 N3 . . 87.72(8) ?
O11 Mn5 N3 . . 168.08(8) ?
O9 Mn5 O18 . . 94.05(10) ?
O10 Mn5 O18 . . 94.57(9) ?
O11 Mn5 O18 . . 90.32(9) ?
N3 Mn5 O18 . . 95.95(9) ?
O9 Mn5 O22 . . 90.05(9) ?
O10 Mn5 O22 . . 81.33(8) ?
O11 Mn5 O22 . . 90.71(8) ?
N3 Mn5 O22 . . 82.29(8) ?
O18 Mn5 O22 . . 175.58(8) ?
O9 Mn5 Na1 . . 126.17(7) ?
O10 Mn5 Na1 . . 46.01(6) ?
O11 Mn5 Na1 . . 103.58(6) ?
N3 Mn5 Na1 . . 64.84(6) ?
O18 Mn5 Na1 . . 133.61(6) ?
O22 Mn5 Na1 . . 41.99(6) ?
O22 Na1 O20 . . 142.14(9) ?
O22 Na1 O19 . . 84.23(8) ?
O20 Na1 O19 . . 86.48(8) ?
O22 Na1 O21 . . 84.10(8) ?
O20 Na1 O21 . . 84.80(8) ?
O19 Na1 O21 . . 148.18(9) ?
O22 Na1 O7 . . 84.00(7) ?
O20 Na1 O7 . . 124.20(8) ?
O19 Na1 O7 . . 139.85(8) ?
O21 Na1 O7 . . 67.70(7) ?
O22 Na1 O1 . . 124.38(8) ?
O20 Na1 O1 . . 84.69(7) ?
O19 Na1 O1 . . 67.42(7) ?
O21 Na1 O1 . . 141.60(8) ?
O7 Na1 O1 . . 88.47(6) ?
O22 Na1 O10 . . 69.00(7) ?
O20 Na1 O10 . . 144.74(8) ?
O19 Na1 O10 . . 80.45(7) ?
O21 Na1 O10 . . 122.08(7) ?
O7 Na1 O10 . . 59.51(6) ?
O1 Na1 O10 . . 60.05(6) ?
O22 Na1 O4 . . 144.38(8) ?
O20 Na1 O4 . . 69.17(7) ?
O19 Na1 O4 . . 121.77(8) ?
O21 Na1 O4 . . 83.15(7) ?
O7 Na1 O4 . . 60.39(6) ?
O1 Na1 O4 . . 58.61(6) ?
O10 Na1 O4 . . 90.27(6) ?
O22 Na1 Mn1 . . 105.39(6) ?
O20 Na1 Mn1 . . 112.47(7) ?
O19 Na1 Mn1 . . 105.23(6) ?
O21 Na1 Mn1 . . 106.39(6) ?
O7 Na1 Mn1 . . 42.69(4) ?
O1 Na1 Mn1 . . 45.93(4) ?
O10 Na1 Mn1 . . 42.46(4) ?
O4 Na1 Mn1 . . 47.89(4) ?
O22 Na1 Mn3 . . 175.12(7) ?
O20 Na1 Mn3 . . 42.72(6) ?
O19 Na1 Mn3 . . 97.36(6) ?
O21 Na1 Mn3 . . 96.76(6) ?
O7 Na1 Mn3 . . 91.86(5) ?
O1 Na1 Mn3 . . 52.69(4) ?
O10 Na1 Mn3 . . 106.64(5) ?
O4 Na1 Mn3 . . 31.51(4) ?
Mn1 Na1 Mn3 . . 69.75(2) ?
O22 Na1 Mn5 . . 42.92(6) ?
O20 Na1 Mn5 . . 174.94(7) ?
O19 Na1 Mn5 . . 94.60(6) ?
O21 Na1 Mn5 . . 96.74(6) ?
O7 Na1 Mn5 . . 52.62(4) ?
O1 Na1 Mn5 . . 91.16(5) ?
O10 Na1 Mn5 . . 31.21(4) ?
O4 Na1 Mn5 . . 106.18(5) ?
Mn1 Na1 Mn5 . . 62.48(2) ?
Mn3 Na1 Mn5 . . 132.22(3) ?
O22 Na1 Mn4 . . 98.29(6) ?
O20 Na1 Mn4 . . 98.23(6) ?
O19 Na1 Mn4 . . 168.10(7) ?
O21 Na1 Mn4 . . 43.63(5) ?
O7 Na1 Mn4 . . 30.25(4) ?
O1 Na1 Mn4 . . 101.99(5) ?
O10 Na1 Mn4 . . 89.57(5) ?
O4 Na1 Mn4 . . 51.29(4) ?
Mn1 Na1 Mn4 . . 62.87(2) ?
Mn3 Na1 Mn4 . . 79.22(3) ?
Mn5 Na1 Mn4 . . 79.77(2) ?
N1 O1 Mn2 . . 112.41(13) ?
N1 O1 Mn1 . . 127.14(13) ?
Mn2 O1 Mn1 . . 113.88(7) ?
N1 O1 Na1 . . 105.87(13) ?
Mn2 O1 Na1 . . 107.46(8) ?
Mn1 O1 Na1 . . 83.15(6) ?
C1 O2 Mn2 . . 112.00(15) ?
C7 O3 Mn3 . . 128.82(18) ?
N2 O4 Mn3 . . 112.50(13) ?
N2 O4 Mn1 . . 119.12(13) ?
Mn3 O4 Mn1 . . 126.57(8) ?
N2 O4 Na1 . . 104.23(14) ?
Mn3 O4 Na1 . . 100.87(8) ?
Mn1 O4 Na1 . . 79.65(6) ?
C8 O5 Mn3 . . 111.48(16) ?
C14 O6 Mn4 . . 130.01(16) ?
N3 O7 Mn4 . . 112.74(13) ?
N3 O7 Mn1 . . 117.20(13) ?
Mn4 O7 Mn1 . . 121.20(8) ?
N3 O7 Na1 . . 106.89(13) ?
Mn4 O7 Na1 . . 107.00(8) ?
Mn1 O7 Na1 . . 86.48(6) ?
C15 O8 Mn4 . . 111.56(15) ?
C21 O9 Mn5 . . 127.58(17) ?
N4 O10 Mn5 . . 113.34(13) ?
N4 O10 Mn1 . . 119.59(14) ?
Mn5 O10 Mn1 . . 119.22(8) ?
N4 O10 Na1 . . 110.70(13) ?
Mn5 O10 Na1 . . 102.78(8) ?
Mn1 O10 Na1 . . 85.04(6) ?
C22 O11 Mn5 . . 111.76(16) ?
C28 O12 Mn2 . . 130.52(16) ?
C29 O13 Mn1 . . 138.1(2) ?
C29 O14 Mn2 . . 130.32(18) ?
C36 O15 Mn1 . . 133.04(17) ?
C36 O16 Mn4 . . 125.69(18) ?
C43 O17 Mn1 . . 140.5(2) ?
C43 O18 Mn5 . . 122.73(17) ?
Mn2 O19 Na1 . . 93.38(8) ?
Mn2 O19 H19A . . 112(3) ?
Na1 O19 H19A . . 116(3) ?
Mn2 O19 H19B . . 122(3) ?
Na1 O19 H19B . . 109(3) ?
H19A O19 H19B . . 105(5) ?
Mn3 O20 Na1 . . 94.17(8) ?
Mn3 O20 H20A . . 110(3) ?
Na1 O20 H20A . . 113(3) ?
Mn3 O20 H20B . . 109(3) ?
Na1 O20 H20B . . 120(3) ?
H20A O20 H20B . . 109(5) ?
Mn4 O21 Na1 . . 91.54(7) ?
Mn4 O21 H21A . . 113(3) ?
Na1 O21 H21A . . 115(3) ?
Mn4 O21 H21B . . 118(3) ?
Na1 O21 H21B . . 127(3) ?
H21A O21 H21B . . 93(4) ?
Na1 O22 Mn5 . . 95.09(8) ?
Na1 O22 H22A . . 118(3) ?
Mn5 O22 H22A . . 108(3) ?
Na1 O22 H22B . . 113(3) ?
Mn5 O22 H22B . . 117(3) ?
H22A O22 H22B . . 107(4) ?
C50 O23 Mn3 . . 125.9(2) ?
H28A O28 H28B . . 111(8) ?
C1 N1 O1 . . 113.09(19) ?
C1 N1 Mn3 . . 129.69(16) ?
O1 N1 Mn3 . . 115.75(14) ?
C8 N2 O4 . . 113.12(19) ?
C8 N2 Mn4 . . 129.71(17) ?
O4 N2 Mn4 . . 115.41(14) ?
C15 N3 O7 . . 113.19(18) ?
C15 N3 Mn5 . . 130.03(16) ?
O7 N3 Mn5 . . 115.91(14) ?
C22 N4 O10 . . 112.91(19) ?
C22 N4 Mn2 . . 130.57(17) ?
O10 N4 Mn2 . . 113.66(14) ?
C50 N5 C51 . . 120.1(3) ?
C50 N5 C52 . . 121.7(3) ?
C51 N5 C52 . . 118.0(3) ?
C53 N6 C54 . . 119.8(3) ?
C53 N6 C55 . . 122.0(3) ?
C54 N6 C55 . . 118.1(3) ?
C56 N7 C57 . . 120.6(4) ?
C56 N7 C58 . . 120.3(4) ?
C57 N7 C58 . . 118.7(4) ?
C59 N8 C60 . . 122.6(3) ?
C59 N8 C61 . . 120.4(3) ?
C60 N8 C61 . . 117.0(4) ?
O2 C1 N1 . . 120.1(2) ?
O2 C1 C2 . . 119.7(2) ?
N1 C1 C2 . . 120.2(2) ?
C7 C2 C3 . . 120.0(2) ?
C7 C2 C1 . . 122.8(2) ?
C3 C2 C1 . . 117.2(2) ?
C4 C3 C2 . . 121.2(3) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.7(3) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
C6 C5 C4 . . 121.2(3) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C7 . . 120.8(3) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
O3 C7 C2 . . 124.6(2) ?
O3 C7 C6 . . 117.1(3) ?
C2 C7 C6 . . 118.1(3) ?
O5 C8 N2 . . 119.9(2) ?
O5 C8 C9 . . 119.8(2) ?
N2 C8 C9 . . 120.3(2) ?
C10 C9 C14 . . 119.9(2) ?
C10 C9 C8 . . 117.4(2) ?
C14 C9 C8 . . 122.7(2) ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 119.0(3) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C13 C12 C11 . . 120.6(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 121.0(3) ?
C12 C13 H13 . . 119.5 ?
C14 C13 H13 . . 119.5 ?
O6 C14 C9 . . 125.0(2) ?
O6 C14 C13 . . 116.8(2) ?
C9 C14 C13 . . 118.2(2) ?
O8 C15 N3 . . 120.4(2) ?
O8 C15 C16 . . 119.9(2) ?
N3 C15 C16 . . 119.7(2) ?
C17 C16 C21 . . 119.5(2) ?
C17 C16 C15 . . 117.0(2) ?
C21 C16 C15 . . 123.5(2) ?
C18 C17 C16 . . 121.5(3) ?
C18 C17 H17 . . 119.2 ?
C16 C17 H17 . . 119.2 ?
C17 C18 C19 . . 118.6(3) ?
C17 C18 H18 . . 120.7 ?
C19 C18 H18 . . 120.7 ?
C20 C19 C18 . . 121.2(3) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C21 . . 120.8(3) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
O9 C21 C20 . . 117.5(2) ?
O9 C21 C16 . . 124.2(2) ?
C20 C21 C16 . . 118.3(2) ?
O11 C22 N4 . . 120.3(2) ?
O11 C22 C23 . . 120.3(2) ?
N4 C22 C23 . . 119.3(2) ?
C24 C23 C28 . . 119.8(2) ?
C24 C23 C22 . . 118.0(2) ?
C28 C23 C22 . . 122.2(2) ?
C25 C24 C23 . . 121.6(3) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C24 C25 C26 . . 119.0(3) ?
C24 C25 H25 . . 120.5 ?
C26 C25 H25 . . 120.5 ?
C27 C26 C25 . . 120.1(3) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 121.7(3) ?
C26 C27 H27 . . 119.2 ?
C28 C27 H27 . . 119.2 ?
O12 C28 C27 . . 117.7(2) ?
O12 C28 C23 . . 124.4(2) ?
C27 C28 C23 . . 118.0(2) ?
O14 C29 O13 . . 126.7(3) ?
O14 C29 C30 . . 116.5(2) ?
O13 C29 C30 . . 116.8(2) ?
C35 C30 C31 . . 119.6(3) ?
C35 C30 C29 . . 121.3(2) ?
C31 C30 C29 . . 119.0(2) ?
C32 C31 C30 . . 119.0(3) ?
C32 C31 H31 . . 120.5 ?
C30 C31 H31 . . 120.5 ?
C33 C32 C31 . . 121.5(3) ?
C33 C32 Cl1 . . 120.0(2) ?
C31 C32 Cl1 . . 118.5(3) ?
C32 C33 C34 . . 119.1(3) ?
C32 C33 H33 . . 120.4 ?
C34 C33 H33 . . 120.4 ?
C33 C34 C35 . . 120.4(3) ?
C33 C34 H34 . . 119.8 ?
C35 C34 H34 . . 119.8 ?
C30 C35 C34 . . 120.2(3) ?
C30 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
O16 C36 O15 . . 126.4(3) ?
O16 C36 C37 . . 117.1(2) ?
O15 C36 C37 . . 116.5(2) ?
C38 C37 C42 . . 120.0(3) ?
C38 C37 C36 . . 118.9(2) ?
C42 C37 C36 . . 121.1(3) ?
C37 C38 C39 . . 119.4(3) ?
C37 C38 H38 . . 120.3 ?
C39 C38 H38 . . 120.3 ?
C40 C39 C38 . . 121.4(3) ?
C40 C39 Cl2 . . 120.2(2) ?
C38 C39 Cl2 . . 118.4(2) ?
C39 C40 C41 . . 118.8(3) ?
C39 C40 H40 . . 120.6 ?
C41 C40 H40 . . 120.6 ?
C40 C41 C42 . . 120.8(3) ?
C40 C41 H41 . . 119.6 ?
C42 C41 H41 . . 119.6 ?
C41 C42 C37 . . 119.5(3) ?
C41 C42 H42 . . 120.2 ?
C37 C42 H42 . . 120.2 ?
O17 C43 O18 . . 126.4(3) ?
O17 C43 C44 . . 116.4(3) ?
O18 C43 C44 . . 117.2(2) ?
C45 C44 C49 . . 120.2(3) ?
C45 C44 C43 . . 119.0(3) ?
C49 C44 C43 . . 120.8(3) ?
C44 C45 C46 . . 119.6(3) ?
C44 C45 H45 . . 120.2 ?
C46 C45 H45 . . 120.2 ?
C47 C46 C45 . . 121.0(4) ?
C47 C46 Cl3 . . 119.7(3) ?
C45 C46 Cl3 . . 119.3(3) ?
C46 C47 C48 . . 118.8(3) ?
C46 C47 H47 . . 120.6 ?
C48 C47 H47 . . 120.6 ?
C49 C48 C47 . . 120.9(3) ?
C49 C48 H48 . . 119.6 ?
C47 C48 H48 . . 119.6 ?
C48 C49 C44 . . 119.5(3) ?
C48 C49 H49 . . 120.3 ?
C44 C49 H49 . . 120.3 ?
O23 C50 N5 . . 124.6(3) ?
O23 C50 H50 . . 117.7 ?
N5 C50 H50 . . 117.7 ?
N5 C51 H51A . . 109.5 ?
N5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
N5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
N5 C52 H52A . . 109.5 ?
N5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
N5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O24 C53 N6 . . 125.5(3) ?
O24 C53 H53 . . 117.2 ?
N6 C53 H53 . . 117.2 ?
N6 C54 H54A . . 109.5 ?
N6 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N6 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N6 C55 H55A . . 109.5 ?
N6 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
N6 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O25 C56 N7 . . 125.9(4) ?
O25 C56 H56 . . 117.0 ?
N7 C56 H56 . . 117.0 ?
N7 C57 H57A . . 109.5 ?
N7 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
N7 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
N7 C58 H58A . . 109.5 ?
N7 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
N7 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
O26 C59 N8 . . 125.8(3) ?
O26 C59 H59 . . 117.1 ?
N8 C59 H59 . . 117.1 ?
N8 C60 H60A . . 109.5 ?
N8 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
N8 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
N8 C61 H61A . . 109.5 ?
N8 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
N8 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
O27 C62 N9 . . 123.4(5) ?
O27 C62 H62 . . 118.3 ?
N9 C62 H62 . . 118.3 ?
C62 N9 C63 . . 121.7(4) ?
C62 N9 C64 . . 117.3(6) ?
C63 N9 C64 . . 120.9(6) ?
N9 C63 H63A . . 109.5 ?
N9 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
N9 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N9 C64 H64A . . 109.5 ?
N9 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
N9 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
O27B C62B N9B . . 131.0(18) ?
O27B C62B H62B . . 114.5 ?
N9B C62B H62B . . 114.5 ?
C62B N9B C64B . . 127.5(18) ?
C62B N9B C63B . . 115.5(12) ?
C64B N9B C63B . . 117.0(16) ?
N9B C63B H63D . . 109.5 ?
N9B C63B H63E . . 109.5 ?
H63D C63B H63E . . 109.5 ?
N9B C63B H63F . . 109.5 ?
H63D C63B H63F . . 109.5 ?
H63E C63B H63F . . 109.5 ?
N9B C64B H64D . . 109.5 ?
N9B C64B H64E . . 109.5 ?
H64D C64B H64E . . 109.5 ?
N9B C64B H64F . . 109.5 ?
H64D C64B H64F . . 109.5 ?
H64E C64B H64F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O15 . 2.123(2) ?
Mn1 O13 . 2.127(2) ?
Mn1 O17 . 2.158(2) ?
Mn1 O10 . 2.2439(19) ?
Mn1 O7 . 2.2496(18) ?
Mn1 O1 . 2.3965(17) ?
Mn1 O4 . 2.4973(18) ?
Mn1 Na1 . 3.3115(12) ?
Mn2 O12 . 1.8585(19) ?
Mn2 O1 . 1.9047(17) ?
Mn2 O2 . 1.9310(19) ?
Mn2 N4 . 1.959(2) ?
Mn2 O14 . 2.177(2) ?
Mn2 O19 . 2.491(2) ?
Mn2 Na1 . 3.6455(12) ?
Mn3 O3 . 1.858(2) ?
Mn3 O4 . 1.8888(18) ?
Mn3 O5 . 1.9366(19) ?
Mn3 N1 . 1.952(2) ?
Mn3 O23 . 2.216(3) ?
Mn3 O20 . 2.414(2) ?
Mn3 Na1 . 3.5489(12) ?
Mn4 O6 . 1.8523(19) ?
Mn4 O7 . 1.9088(17) ?
Mn4 O8 . 1.9457(18) ?
Mn4 N2 . 1.957(2) ?
Mn4 O16 . 2.156(2) ?
Mn4 O21 . 2.501(2) ?
Mn4 Na1 . 3.6236(12) ?
Mn5 O9 . 1.865(2) ?
Mn5 O10 . 1.8997(18) ?
Mn5 O11 . 1.9504(18) ?
Mn5 N3 . 1.966(2) ?
Mn5 O18 . 2.138(2) ?
Mn5 O22 . 2.444(2) ?
Mn5 Na1 . 3.5750(11) ?
Cl1 C32 . 1.737(3) ?
Cl2 C39 . 1.737(3) ?
Cl3 C46 . 1.737(4) ?
Na1 O22 . 2.401(3) ?
Na1 O20 . 2.432(2) ?
Na1 O19 . 2.519(3) ?
Na1 O21 . 2.556(3) ?
Na1 O7 . 2.572(2) ?
Na1 O1 . 2.589(2) ?
Na1 O10 . 2.637(2) ?
Na1 O4 . 2.669(2) ?
O1 N1 . 1.403(2) ?
O2 C1 . 1.301(3) ?
O3 C7 . 1.330(3) ?
O4 N2 . 1.404(3) ?
O5 C8 . 1.300(3) ?
O6 C14 . 1.328(3) ?
O7 N3 . 1.400(2) ?
O8 C15 . 1.305(3) ?
O9 C21 . 1.339(3) ?
O10 N4 . 1.400(3) ?
O11 C22 . 1.301(3) ?
O12 C28 . 1.329(3) ?
O13 C29 . 1.263(3) ?
O14 C29 . 1.260(3) ?
O15 C36 . 1.257(3) ?
O16 C36 . 1.253(4) ?
O17 C43 . 1.257(3) ?
O18 C43 . 1.257(4) ?
O19 H19A . 0.80(2) ?
O19 H19B . 0.83(2) ?
O20 H20A . 0.83(2) ?
O20 H20B . 0.86(2) ?
O21 H21A . 0.83(2) ?
O21 H21B . 0.86(2) ?
O22 H22A . 0.84(2) ?
O22 H22B . 0.84(2) ?
O23 C50 . 1.228(5) ?
O24 C53 . 1.229(4) ?
O25 C56 . 1.221(5) ?
O26 C59 . 1.242(4) ?
O28 H28A . 0.92(2) ?
O28 H28B . 0.90(2) ?
N1 C1 . 1.317(3) ?
N2 C8 . 1.321(3) ?
N3 C15 . 1.309(3) ?
N4 C22 . 1.310(3) ?
N5 C50 . 1.338(5) ?
N5 C51 . 1.451(4) ?
N5 C52 . 1.451(5) ?
N6 C53 . 1.317(4) ?
N6 C54 . 1.455(5) ?
N6 C55 . 1.457(5) ?
N7 C56 . 1.327(6) ?
N7 C57 . 1.448(6) ?
N7 C58 . 1.472(6) ?
N8 C59 . 1.317(5) ?
N8 C60 . 1.447(5) ?
N8 C61 . 1.462(5) ?
C1 C2 . 1.473(3) ?
C2 C7 . 1.405(4) ?
C2 C3 . 1.405(4) ?
C3 C4 . 1.389(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.388(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.411(4) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.468(4) ?
C9 C10 . 1.397(4) ?
C9 C14 . 1.409(4) ?
C10 C11 . 1.383(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.400(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.412(4) ?
C13 H13 . 0.9500 ?
C15 C16 . 1.464(3) ?
C16 C17 . 1.394(3) ?
C16 C21 . 1.412(3) ?
C17 C18 . 1.380(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.394(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.370(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.407(3) ?
C20 H20 . 0.9500 ?
C22 C23 . 1.470(3) ?
C23 C24 . 1.398(4) ?
C23 C28 . 1.411(4) ?
C24 C25 . 1.384(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.400(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.384(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.405(4) ?
C27 H27 . 0.9500 ?
C29 C30 . 1.509(4) ?
C30 C35 . 1.392(4) ?
C30 C31 . 1.401(4) ?
C31 C32 . 1.393(4) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.383(5) ?
C33 C34 . 1.385(5) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.394(4) ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
C36 C37 . 1.507(4) ?
C37 C38 . 1.387(4) ?
C37 C42 . 1.399(4) ?
C38 C39 . 1.390(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.385(5) ?
C40 C41 . 1.387(5) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.393(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.514(4) ?
C44 C45 . 1.388(5) ?
C44 C49 . 1.395(4) ?
C45 C46 . 1.391(4) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.389(5) ?
C47 C48 . 1.393(6) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.392(4) ?
C48 H48 . 0.9500 ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53 . 0.9500 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C56 H56 . 0.9500 ?
C57 H57A . 0.9800 ?
C57 H57B . 0.9800 ?
C57 H57C . 0.9800 ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C59 H59 . 0.9500 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 0.9800 ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
O27 C62 . 1.240(7) ?
C62 N9 . 1.334(5) ?
C62 H62 . 0.9500 ?
N9 C63 . 1.435(6) ?
N9 C64 . 1.479(10) ?
C63 H63A . 0.9800 ?
C63 H63B . 0.9800 ?
C63 H63C . 0.9800 ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
O27B C62B . 1.193(19) ?
C62B N9B . 1.329(16) ?
C62B H62B . 0.9500 ?
N9B C64B . 1.462(17) ?
N9B C63B . 1.492(19) ?
C63B H63D . 0.9800 ?
C63B H63E . 0.9800 ?
C63B H63F . 0.9800 ?
C64B H64D . 0.9800 ?
C64B H64E . 0.9800 ?
C64B H64F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O19 H19A O24 . 0.80(2) 2.00(3) 2.749(3) 155(5) yes
O19 H19B O27 . 0.83(2) 2.03(3) 2.826(7) 161(5) yes
O20 H20A O24 . 0.83(2) 2.00(3) 2.788(3) 160(5) yes
O20 H20B O25 . 0.86(2) 1.96(3) 2.751(4) 153(4) yes
O21 H21A O26 . 0.83(2) 1.96(3) 2.737(3) 155(5) yes
O21 H21B O25 . 0.86(2) 2.10(4) 2.787(3) 136(4) yes
O22 H22A O26 . 0.84(2) 1.93(3) 2.729(3) 158(5) yes
O22 H22B O27 . 0.84(2) 1.90(3) 2.705(6) 160(5) yes
O28 H28A Cl3 1_455 0.92(2) 2.96(2) 3.876(5) 171(6) yes
O28 H28B O9 . 0.90(2) 2.14(2) 3.019(5) 165(8) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Mn3 O3 C7 . . . . -178.3(3) ?
N1 Mn3 O3 C7 . . . . 9.9(3) ?
O23 Mn3 O3 C7 . . . . -86.2(3) ?
O20 Mn3 O3 C7 . . . . 94.3(3) ?
Na1 Mn3 O3 C7 . . . . 68.9(3) ?
O5 Mn3 O4 N2 . . . . -3.66(17) ?
N1 Mn3 O4 N2 . . . . 168.64(17) ?
O23 Mn3 O4 N2 . . . . -95.38(18) ?
O20 Mn3 O4 N2 . . . . 84.15(17) ?
Na1 Mn3 O4 N2 . . . . 110.51(18) ?
O5 Mn3 O4 Mn1 . . . . 160.73(13) ?
N1 Mn3 O4 Mn1 . . . . -26.98(12) ?
O23 Mn3 O4 Mn1 . . . . 69.01(13) ?
O20 Mn3 O4 Mn1 . . . . -111.47(12) ?
Na1 Mn3 O4 Mn1 . . . . -85.10(11) ?
O5 Mn3 O4 Na1 . . . . -114.17(9) ?
N1 Mn3 O4 Na1 . . . . 58.13(8) ?
O23 Mn3 O4 Na1 . . . . 154.11(9) ?
O20 Mn3 O4 Na1 . . . . -26.36(7) ?
O8 Mn4 O6 C14 . . . . 165.9(2) ?
N2 Mn4 O6 C14 . . . . -4.7(3) ?
O16 Mn4 O6 C14 . . . . -100.5(3) ?
O21 Mn4 O6 C14 . . . . 77.4(3) ?
Na1 Mn4 O6 C14 . . . . 52.3(3) ?
O11 Mn5 O9 C21 . . . . -168.8(2) ?
N3 Mn5 O9 C21 . . . . 18.2(2) ?
O18 Mn5 O9 C21 . . . . -77.8(2) ?
O22 Mn5 O9 C21 . . . . 100.5(2) ?
Na1 Mn5 O9 C21 . . . . 77.5(2) ?
O11 Mn5 O10 N4 . . . . 1.38(15) ?
N3 Mn5 O10 N4 . . . . 175.94(16) ?
O18 Mn5 O10 N4 . . . . -88.27(16) ?
O22 Mn5 O10 N4 . . . . 93.39(15) ?
Na1 Mn5 O10 N4 . . . . 119.51(17) ?
O11 Mn5 O10 Mn1 . . . . 150.42(11) ?
N3 Mn5 O10 Mn1 . . . . -35.02(10) ?
O18 Mn5 O10 Mn1 . . . . 60.77(11) ?
O22 Mn5 O10 Mn1 . . . . -117.57(10) ?
Na1 Mn5 O10 Mn1 . . . . -91.45(10) ?
O11 Mn5 O10 Na1 . . . . -118.13(9) ?
N3 Mn5 O10 Na1 . . . . 56.43(8) ?
O18 Mn5 O10 Na1 . . . . 152.22(8) ?
O22 Mn5 O10 Na1 . . . . -26.12(7) ?
O2 Mn2 O12 C28 . . . . 175.4(2) ?
N4 Mn2 O12 C28 . . . . 5.4(2) ?
O14 Mn2 O12 C28 . . . . -89.4(2) ?
O19 Mn2 O12 C28 . . . . 88.0(2) ?
Na1 Mn2 O12 C28 . . . . 63.5(3) ?
Mn2 O1 N1 C1 . . . . -1.0(2) ?
Mn1 O1 N1 C1 . . . . -150.50(16) ?
Na1 O1 N1 C1 . . . . 116.06(17) ?
Mn2 O1 N1 Mn3 . . . . -168.51(10) ?
Mn1 O1 N1 Mn3 . . . . 42.0(2) ?
Na1 O1 N1 Mn3 . . . . -51.46(16) ?
Mn3 O4 N2 C8 . . . . 1.8(3) ?
Mn1 O4 N2 C8 . . . . -163.82(18) ?
Na1 O4 N2 C8 . . . . 110.2(2) ?
Mn3 O4 N2 Mn4 . . . . -164.55(11) ?
Mn1 O4 N2 Mn4 . . . . 29.8(2) ?
Na1 O4 N2 Mn4 . . . . -56.15(16) ?
Mn4 O7 N3 C15 . . . . 1.8(2) ?
Mn1 O7 N3 C15 . . . . -146.06(16) ?
Na1 O7 N3 C15 . . . . 119.13(17) ?
Mn4 O7 N3 Mn5 . . . . -168.60(9) ?
Mn1 O7 N3 Mn5 . . . . 43.51(18) ?
Na1 O7 N3 Mn5 . . . . -51.30(16) ?
Mn5 O10 N4 C22 . . . . -1.5(2) ?
Mn1 O10 N4 C22 . . . . -150.44(16) ?
Na1 O10 N4 C22 . . . . 113.35(18) ?
Mn5 O10 N4 Mn2 . . . . -164.47(9) ?
Mn1 O10 N4 Mn2 . . . . 46.61(19) ?
Na1 O10 N4 Mn2 . . . . -49.60(16) ?
Mn2 O2 C1 N1 . . . . -3.8(3) ?
Mn2 O2 C1 C2 . . . . 178.39(17) ?
O1 N1 C1 O2 . . . . 3.2(3) ?
Mn3 N1 C1 O2 . . . . 168.57(18) ?
O1 N1 C1 C2 . . . . -179.0(2) ?
Mn3 N1 C1 C2 . . . . -13.6(3) ?
O2 C1 C2 C7 . . . . -174.0(2) ?
N1 C1 C2 C7 . . . . 8.2(4) ?
O2 C1 C2 C3 . . . . 7.2(3) ?
N1 C1 C2 C3 . . . . -170.6(2) ?
C7 C2 C3 C4 . . . . -1.8(4) ?
C1 C2 C3 C4 . . . . 176.9(3) ?
C2 C3 C4 C5 . . . . -0.3(5) ?
C3 C4 C5 C6 . . . . 1.7(5) ?
C4 C5 C6 C7 . . . . -0.9(5) ?
Mn3 O3 C7 C2 . . . . -16.7(5) ?
Mn3 O3 C7 C6 . . . . 166.4(2) ?
C3 C2 C7 O3 . . . . -174.3(3) ?
C1 C2 C7 O3 . . . . 7.0(4) ?
C3 C2 C7 C6 . . . . 2.6(4) ?
C1 C2 C7 C6 . . . . -176.1(3) ?
C5 C6 C7 O3 . . . . 175.9(3) ?
C5 C6 C7 C2 . . . . -1.2(5) ?
Mn3 O5 C8 N2 . . . . -5.5(3) ?
Mn3 O5 C8 C9 . . . . 175.6(2) ?
O4 N2 C8 O5 . . . . 2.5(4) ?
Mn4 N2 C8 O5 . . . . 166.5(2) ?
O4 N2 C8 C9 . . . . -178.6(2) ?
Mn4 N2 C8 C9 . . . . -14.7(4) ?
O5 C8 C9 C10 . . . . 6.6(4) ?
N2 C8 C9 C10 . . . . -172.2(3) ?
O5 C8 C9 C14 . . . . -174.9(3) ?
N2 C8 C9 C14 . . . . 6.3(4) ?
C14 C9 C10 C11 . . . . -0.6(6) ?
C8 C9 C10 C11 . . . . 178.0(4) ?
C9 C10 C11 C12 . . . . 0.7(7) ?
C10 C11 C12 C13 . . . . 0.1(8) ?
C11 C12 C13 C14 . . . . -1.0(7) ?
Mn4 O6 C14 C9 . . . . -0.4(4) ?
Mn4 O6 C14 C13 . . . . 179.6(2) ?
C10 C9 C14 O6 . . . . 179.8(3) ?
C8 C9 C14 O6 . . . . 1.3(5) ?
C10 C9 C14 C13 . . . . -0.3(4) ?
C8 C9 C14 C13 . . . . -178.7(3) ?
C12 C13 C14 O6 . . . . -179.0(3) ?
C12 C13 C14 C9 . . . . 1.0(5) ?
Mn4 O8 C15 N3 . . . . -3.9(3) ?
Mn4 O8 C15 C16 . . . . 177.92(17) ?
O7 N3 C15 O8 . . . . 1.4(3) ?
Mn5 N3 C15 O8 . . . . 170.19(17) ?
O7 N3 C15 C16 . . . . 179.62(19) ?
Mn5 N3 C15 C16 . . . . -11.6(3) ?
O8 C15 C16 C17 . . . . 12.6(3) ?
N3 C15 C16 C17 . . . . -165.6(2) ?
O8 C15 C16 C21 . . . . -168.0(2) ?
N3 C15 C16 C21 . . . . 13.8(4) ?
C21 C16 C17 C18 . . . . -0.5(4) ?
C15 C16 C17 C18 . . . . 178.8(3) ?
C16 C17 C18 C19 . . . . 2.6(5) ?
C17 C18 C19 C20 . . . . -2.5(6) ?
C18 C19 C20 C21 . . . . 0.3(5) ?
Mn5 O9 C21 C20 . . . . 162.5(2) ?
Mn5 O9 C21 C16 . . . . -20.8(4) ?
C19 C20 C21 O9 . . . . 178.7(3) ?
C19 C20 C21 C16 . . . . 1.8(4) ?
C17 C16 C21 O9 . . . . -178.4(3) ?
C15 C16 C21 O9 . . . . 2.3(4) ?
C17 C16 C21 C20 . . . . -1.7(4) ?
C15 C16 C21 C20 . . . . 179.0(2) ?
Mn5 O11 C22 N4 . . . . 0.5(3) ?
Mn5 O11 C22 C23 . . . . -177.99(18) ?
O10 N4 C22 O11 . . . . 0.7(3) ?
Mn2 N4 C22 O11 . . . . 159.98(19) ?
O10 N4 C22 C23 . . . . 179.1(2) ?
Mn2 N4 C22 C23 . . . . -21.6(3) ?
O11 C22 C23 C24 . . . . 14.8(4) ?
N4 C22 C23 C24 . . . . -163.7(2) ?
O11 C22 C23 C28 . . . . -166.7(2) ?
N4 C22 C23 C28 . . . . 14.8(4) ?
C28 C23 C24 C25 . . . . 1.4(4) ?
C22 C23 C24 C25 . . . . 179.9(3) ?
C23 C24 C25 C26 . . . . 0.0(4) ?
C24 C25 C26 C27 . . . . -0.6(5) ?
C25 C26 C27 C28 . . . . -0.2(5) ?
Mn2 O12 C28 C27 . . . . 170.5(2) ?
Mn2 O12 C28 C23 . . . . -11.2(4) ?
C26 C27 C28 O12 . . . . -180.0(3) ?
C26 C27 C28 C23 . . . . 1.6(4) ?
C24 C23 C28 O12 . . . . 179.5(2) ?
C22 C23 C28 O12 . . . . 1.1(4) ?
C24 C23 C28 C27 . . . . -2.1(4) ?
C22 C23 C28 C27 . . . . 179.4(2) ?
Mn2 O14 C29 O13 . . . . -8.8(4) ?
Mn2 O14 C29 C30 . . . . 170.39(17) ?
Mn1 O13 C29 O14 . . . . -11.7(5) ?
Mn1 O13 C29 C30 . . . . 169.1(2) ?
O14 C29 C30 C35 . . . . -3.0(4) ?
O13 C29 C30 C35 . . . . 176.3(3) ?
O14 C29 C30 C31 . . . . 179.3(3) ?
O13 C29 C30 C31 . . . . -1.4(4) ?
C35 C30 C31 C32 . . . . -0.7(4) ?
C29 C30 C31 C32 . . . . 177.1(3) ?
C30 C31 C32 C33 . . . . 1.1(5) ?
C30 C31 C32 Cl1 . . . . -177.4(2) ?
C31 C32 C33 C34 . . . . -1.0(5) ?
Cl1 C32 C33 C34 . . . . 177.5(3) ?
C32 C33 C34 C35 . . . . 0.4(5) ?
C31 C30 C35 C34 . . . . 0.1(4) ?
C29 C30 C35 C34 . . . . -177.6(3) ?
C33 C34 C35 C30 . . . . 0.0(4) ?
Mn4 O16 C36 O15 . . . . -4.6(4) ?
Mn4 O16 C36 C37 . . . . 175.17(17) ?
Mn1 O15 C36 O16 . . . . 50.2(4) ?
Mn1 O15 C36 C37 . . . . -129.6(2) ?
O16 C36 C37 C38 . . . . -161.2(3) ?
O15 C36 C37 C38 . . . . 18.6(4) ?
O16 C36 C37 C42 . . . . 19.1(4) ?
O15 C36 C37 C42 . . . . -161.2(2) ?
C42 C37 C38 C39 . . . . 0.4(4) ?
C36 C37 C38 C39 . . . . -179.4(3) ?
C37 C38 C39 C40 . . . . 0.9(5) ?
C37 C38 C39 Cl2 . . . . -176.9(2) ?
C38 C39 C40 C41 . . . . -1.5(5) ?
Cl2 C39 C40 C41 . . . . 176.2(2) ?
C39 C40 C41 C42 . . . . 0.9(4) ?
C40 C41 C42 C37 . . . . 0.3(4) ?
C38 C37 C42 C41 . . . . -0.9(4) ?
C36 C37 C42 C41 . . . . 178.8(2) ?
Mn1 O17 C43 O18 . . . . 42.8(5) ?
Mn1 O17 C43 C44 . . . . -137.4(3) ?
Mn5 O18 C43 O17 . . . . -16.1(4) ?
Mn5 O18 C43 C44 . . . . 164.12(18) ?
O17 C43 C44 C45 . . . . 18.1(4) ?
O18 C43 C44 C45 . . . . -162.1(3) ?
O17 C43 C44 C49 . . . . -163.8(3) ?
O18 C43 C44 C49 . . . . 16.0(4) ?
C49 C44 C45 C46 . . . . 0.2(4) ?
C43 C44 C45 C46 . . . . 178.3(3) ?
C44 C45 C46 C47 . . . . 1.7(5) ?
C44 C45 C46 Cl3 . . . . -178.6(2) ?
C45 C46 C47 C48 . . . . -1.8(5) ?
Cl3 C46 C47 C48 . . . . 178.5(3) ?
C46 C47 C48 C49 . . . . 0.0(5) ?
C47 C48 C49 C44 . . . . 1.9(5) ?
C45 C44 C49 C48 . . . . -2.0(4) ?
C43 C44 C49 C48 . . . . 180.0(3) ?
Mn3 O23 C50 N5 . . . . -176.9(2) ?
C51 N5 C50 O23 . . . . 0.6(5) ?
C52 N5 C50 O23 . . . . 175.9(4) ?
C54 N6 C53 O24 . . . . -1.9(5) ?
C55 N6 C53 O24 . . . . -177.9(3) ?
C57 N7 C56 O25 . . . . -5.2(9) ?
C58 N7 C56 O25 . . . . -177.5(6) ?
C60 N8 C59 O26 . . . . 0.1(6) ?
C61 N8 C59 O26 . . . . 177.3(4) ?
O27 C62 N9 C63 . . . . 0.6(8) ?
O27 C62 N9 C64 . . . . -176.8(9) ?
O27B C62B N9B C64B . . . . -174(3) ?
O27B C62B N9B C63B . . . . 5(3) ?

_cod_database_fobs_code 2243396
