#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544010
loop_
_publ_author_name
'Utko Jozef'
'Canaj Angelos B.'
'Milios Constantinos J.'
'Dobrzynska Danuta'
'Pawlus, Katarzyna'
'Mikołajczyk, Alicja'
'Lis, Tadeusz'
_publ_section_title
;
 Constructing anhydrous halide bridged manganese(II) clusters: Synthesis,
 structures and magnetic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              458
_journal_page_last               464
_journal_paper_doi               10.1016/j.ica.2013.09.017
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety
'C103.2 H106.4 Cl5 Mn4 Na O13.8, 0.2(C4 H8 O)'
_chemical_formula_sum            'C104 H108 Cl5 Mn4 Na O14'
_chemical_formula_weight         2001.90
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.434(4)
_cell_length_b                   28.788(8)
_cell_length_c                   22.949(6)
_cell_measurement_reflns_used    34968
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     9439(5)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94348
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         26367
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                17598
_reflns_number_total             26367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-458-464-3.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.017' was changed to
'10.1016/j.ica.2013.09.017'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        9439(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544010
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 0.243441(16) 0.162550(8) 0.224986(11) 0.01524(6) Uani 1 1 d . . .
Mn2 Mn 0.266736(17) 0.048100(9) 0.287286(11) 0.01662(6) Uani 1 1 d . D .
Mn3 Mn 0.498918(17) 0.076956(9) 0.359330(11) 0.01948(6) Uani 1 1 d . . .
Mn4 Mn 0.474913(17) 0.190150(9) 0.297634(12) 0.02007(6) Uani 1 1 d . . .
Na Na 0.28042(5) 0.15077(3) 0.39380(3) 0.03035(17) Uani 1 1 d . . .
Cl1 Cl 0.39830(3) 0.108258(14) 0.259623(17) 0.01773(8) Uani 1 1 d . D .
Cl2 Cl 0.16028(3) 0.116651(14) 0.297891(18) 0.01898(9) Uani 1 1 d . D .
Cl3 Cl 0.34581(3) 0.058310(15) 0.393929(18) 0.02225(9) Uani 1 1 d . D .
Cl4 Cl 0.30755(3) 0.217339(14) 0.305305(19) 0.02176(9) Uani 1 1 d . E .
Cl5 Cl 0.48612(3) 0.159485(15) 0.401219(18) 0.02297(9) Uani 1 1 d . E .
O1A O 0.19890(8) 0.11424(4) 0.15901(5) 0.0195(2) Uani 1 1 d . . .
O2A O 0.21068(8) 0.04291(4) 0.19828(5) 0.0190(2) Uani 1 1 d . . .
C1 C 0.18646(11) 0.07122(6) 0.15713(7) 0.0169(3) Uani 1 1 d . . .
C2 C 0.13635(11) 0.04939(6) 0.09884(7) 0.0164(3) Uani 1 1 d . . .
C1A C 0.06028(11) 0.01781(6) 0.11758(7) 0.0181(3) Uani 1 1 d . . .
C2A C -0.00220(11) 0.03697(6) 0.15236(8) 0.0231(4) Uani 1 1 d . . .
H2A H 0.0053 0.0685 0.1645 0.028 Uiso 1 1 calc R . .
C3A C -0.07487(12) 0.01112(7) 0.16965(8) 0.0259(4) Uani 1 1 d . . .
H3A H -0.1170 0.0249 0.1928 0.031 Uiso 1 1 calc R . .
C4A C -0.08526(12) -0.03506(7) 0.15271(8) 0.0277(4) Uani 1 1 d . . .
H4A H -0.1346 -0.0531 0.1644 0.033 Uiso 1 1 calc R . .
C5A C -0.02417(12) -0.05478(7) 0.11895(8) 0.0268(4) Uani 1 1 d . . .
H5A H -0.0315 -0.0864 0.1075 0.032 Uiso 1 1 calc R . .
C6A C 0.04853(12) -0.02854(6) 0.10140(8) 0.0215(4) Uani 1 1 d . . .
H6A H 0.0903 -0.0426 0.0782 0.026 Uiso 1 1 calc R . .
C1B C 0.20904(11) 0.02255(6) 0.06827(7) 0.0182(3) Uani 1 1 d . . .
C2B C 0.29997(12) 0.01379(6) 0.09462(8) 0.0223(4) Uani 1 1 d . . .
H2B H 0.3196 0.0239 0.1338 0.027 Uiso 1 1 calc R . .
C3B C 0.36283(13) -0.00966(7) 0.06421(8) 0.0276(4) Uani 1 1 d . . .
H3B H 0.4248 -0.0154 0.0829 0.033 Uiso 1 1 calc R . .
C4B C 0.33599(12) -0.02451(6) 0.00735(8) 0.0261(4) Uani 1 1 d . . .
H4B H 0.3790 -0.0405 -0.0131 0.031 Uiso 1 1 calc R . .
C5B C 0.24581(12) -0.01590(6) -0.01969(8) 0.0247(4) Uani 1 1 d . . .
H5B H 0.2265 -0.0261 -0.0589 0.030 Uiso 1 1 calc R . .
C6B C 0.18343(12) 0.00767(6) 0.01050(8) 0.0219(4) Uani 1 1 d . . .
H6B H 0.1219 0.0138 -0.0087 0.026 Uiso 1 1 calc R . .
C1C C 0.09395(11) 0.08746(6) 0.05592(7) 0.0181(3) Uani 1 1 d . . .
C2C C -0.00183(12) 0.09097(6) 0.03579(8) 0.0218(4) Uani 1 1 d . . .
H2C H -0.0438 0.0689 0.0483 0.026 Uiso 1 1 calc R . .
C3C C -0.03626(13) 0.12645(7) -0.00240(8) 0.0287(4) Uani 1 1 d . . .
H3C H -0.1016 0.1285 -0.0155 0.034 Uiso 1 1 calc R . .
C4C C 0.02306(14) 0.15866(7) -0.02147(8) 0.0296(4) Uani 1 1 d . . .
H4C H -0.0011 0.1834 -0.0465 0.036 Uiso 1 1 calc R . .
C5C C 0.11876(13) 0.15459(6) -0.00366(8) 0.0264(4) Uani 1 1 d . . .
H5C H 0.1606 0.1760 -0.0176 0.032 Uiso 1 1 calc R . .
C6C C 0.15313(12) 0.11945(6) 0.03417(8) 0.0223(4) Uani 1 1 d . . .
H6C H 0.2188 0.1170 0.0457 0.027 Uiso 1 1 calc R . .
O1B O 0.35861(8) -0.00697(4) 0.27709(5) 0.0223(3) Uani 1 1 d . D .
O2B O 0.50347(8) 0.01000(4) 0.32043(5) 0.0233(3) Uani 1 1 d . E .
C3 C 0.44335(12) -0.01610(6) 0.29257(7) 0.0210(4) Uani 1 1 d . . .
C4 C 0.47878(12) -0.06560(6) 0.27661(8) 0.0233(4) Uani 1 1 d . A .
C1D C 0.5337(3) -0.08345(18) 0.33779(17) 0.0242(17) Uani 0.50 1 d PG A 1
C2D C 0.4775(2) -0.0872(2) 0.3820(2) 0.019(2) Uani 0.50 1 d PG A 1
H2D H 0.4127 -0.0802 0.3738 0.023 Uiso 0.50 1 calc PR A 1
C3D C 0.5163(3) -0.10110(19) 0.43821(19) 0.0216(16) Uani 0.50 1 d PG A 1
H3D H 0.4779 -0.1036 0.4684 0.026 Uiso 0.50 1 calc PR A 1
C4D C 0.6112(3) -0.11132(11) 0.45016(11) 0.0290(11) Uani 0.50 1 d PG A 1
H4D H 0.6377 -0.1208 0.4886 0.035 Uiso 0.50 1 calc PR A 1
C5D C 0.66736(18) -0.10761(11) 0.40593(12) 0.0276(9) Uani 0.50 1 d PG A 1
H5D H 0.7322 -0.1146 0.4141 0.033 Uiso 0.50 1 calc PR A 1
C6D C 0.6286(2) -0.09367(11) 0.34974(11) 0.0218(9) Uani 0.50 1 d PG A 1
H6D H 0.6670 -0.0911 0.3195 0.026 Uiso 0.50 1 calc PR A 1
C1Z C 0.5190(3) -0.08774(17) 0.33591(19) 0.0233(17) Uani 0.50 1 d PG A 2
C2Z C 0.4694(3) -0.0839(2) 0.3833(3) 0.025(2) Uani 0.50 1 d PG A 2
H2Z H 0.4126 -0.0668 0.3794 0.030 Uiso 0.50 1 calc PR A 2
C3Z C 0.5029(3) -0.10505(19) 0.4366(2) 0.036(2) Uani 0.50 1 d PG A 2
H3Z H 0.4690 -0.1024 0.4690 0.043 Uiso 0.50 1 calc PR A 2
C4Z C 0.5861(3) -0.13007(13) 0.44245(13) 0.0310(11) Uani 0.50 1 d PG A 2
H4Z H 0.6090 -0.1445 0.4789 0.037 Uiso 0.50 1 calc PR A 2
C5Z C 0.6357(2) -0.13393(11) 0.39501(13) 0.0332(10) Uani 0.50 1 d PG A 2
H5Z H 0.6926 -0.1510 0.3990 0.040 Uiso 0.50 1 calc PR A 2
C6Z C 0.6022(2) -0.11276(12) 0.34174(12) 0.0276(10) Uani 0.50 1 d PG A 2
H6Z H 0.6361 -0.1154 0.3093 0.033 Uiso 0.50 1 calc PR A 2
C1E C 0.39844(13) -0.09735(6) 0.24884(8) 0.0262(4) Uani 1 1 d . . .
C2E C 0.34125(13) -0.08331(7) 0.19808(8) 0.0290(4) Uani 1 1 d . E .
H2E H 0.3489 -0.0531 0.1827 0.035 Uiso 1 1 calc R . .
C3E C 0.27356(15) -0.11247(7) 0.16965(9) 0.0373(5) Uani 1 1 d . . .
H3E H 0.2345 -0.1022 0.1353 0.045 Uiso 1 1 calc R E .
C4E C 0.26240(17) -0.15685(7) 0.19125(10) 0.0452(6) Uani 1 1 d . E .
H4E H 0.2162 -0.1771 0.1716 0.054 Uiso 1 1 calc R . .
C5E C 0.31866(18) -0.17136(7) 0.24126(10) 0.0470(6) Uani 1 1 d . . .
H5E H 0.3113 -0.2017 0.2562 0.056 Uiso 1 1 calc R E .
C6E C 0.38554(16) -0.14219(7) 0.26974(9) 0.0370(5) Uani 1 1 d . E .
H6E H 0.4238 -0.1527 0.3043 0.044 Uiso 1 1 calc R . .
C1F C 0.54470(12) -0.06060(6) 0.22967(8) 0.0237(4) Uani 1 1 d . . .
C2F C 0.58121(15) -0.10079(7) 0.20724(9) 0.0374(5) Uani 1 1 d . E .
H2F H 0.5683 -0.1302 0.2231 0.045 Uiso 1 1 calc R . .
C3F C 0.63569(14) -0.09847(8) 0.16242(9) 0.0382(5) Uani 1 1 d . . .
H3F H 0.6604 -0.1262 0.1482 0.046 Uiso 1 1 calc R E .
C4F C 0.65446(13) -0.05618(8) 0.13823(8) 0.0332(5) Uani 1 1 d . E .
H4F H 0.6920 -0.0546 0.1075 0.040 Uiso 1 1 calc R . .
C5F C 0.61818(13) -0.01637(7) 0.15928(8) 0.0313(4) Uani 1 1 d . . .
H5F H 0.6305 0.0128 0.1427 0.038 Uiso 1 1 calc R E .
C6F C 0.56365(12) -0.01845(7) 0.20457(8) 0.0249(4) Uani 1 1 d . E .
H6F H 0.5390 0.0094 0.2185 0.030 Uiso 1 1 calc R . .
O1C O 0.60865(8) 0.16487(5) 0.28770(5) 0.0255(3) Uani 1 1 d . E .
O2C O 0.62444(8) 0.09454(5) 0.32918(5) 0.0265(3) Uani 1 1 d . E .
C5 C 0.65232(12) 0.12780(7) 0.30083(8) 0.0239(4) Uani 1 1 d . . .
C6 C 0.75105(11) 0.12452(7) 0.28047(8) 0.0255(4) Uani 1 1 d . E .
C1G C 0.74001(12) 0.12628(7) 0.21291(8) 0.0245(4) Uani 1 1 d . . .
C2G C 0.82025(12) 0.12925(6) 0.18549(8) 0.0258(4) Uani 1 1 d . E .
H2G H 0.8797 0.1319 0.2090 0.031 Uiso 1 1 calc R . .
C3G C 0.81522(13) 0.12844(6) 0.12502(8) 0.0291(4) Uani 1 1 d . . .
H3G H 0.8707 0.1311 0.1074 0.035 Uiso 1 1 calc R E .
C4G C 0.72937(14) 0.12374(6) 0.09003(9) 0.0299(4) Uani 1 1 d . E .
H4G H 0.7255 0.1232 0.0484 0.036 Uiso 1 1 calc R . .
C5G C 0.64963(14) 0.11985(7) 0.11635(8) 0.0313(4) Uani 1 1 d . . .
H5G H 0.5907 0.1160 0.0926 0.038 Uiso 1 1 calc R E .
C6G C 0.65434(13) 0.12143(7) 0.17690(8) 0.0301(4) Uani 1 1 d . E .
H6G H 0.5985 0.1192 0.1942 0.036 Uiso 1 1 calc R . .
C1H C 0.80274(12) 0.16714(8) 0.30984(9) 0.0318(5) Uani 1 1 d . . .
C2H C 0.83007(13) 0.16677(9) 0.37061(9) 0.0403(6) Uani 1 1 d . E .
H2H H 0.8192 0.1400 0.3928 0.048 Uiso 1 1 calc R . .
C3H C 0.87317(14) 0.20555(10) 0.39891(11) 0.0507(7) Uani 1 1 d . . .
H3H H 0.8925 0.2047 0.4402 0.061 Uiso 1 1 calc R E .
C4H C 0.88823(15) 0.24507(10) 0.36798(12) 0.0542(7) Uani 1 1 d . E .
H4H H 0.9177 0.2713 0.3877 0.065 Uiso 1 1 calc R . .
C5H C 0.86027(14) 0.24611(9) 0.30852(11) 0.0497(6) Uani 1 1 d . . .
H5H H 0.8698 0.2734 0.2868 0.060 Uiso 1 1 calc R E .
C6H C 0.81767(13) 0.20720(8) 0.27952(10) 0.0383(5) Uani 1 1 d . E .
H6H H 0.7987 0.2084 0.2382 0.046 Uiso 1 1 calc R . .
C1I C 0.80251(12) 0.07868(7) 0.29711(8) 0.0273(4) Uani 1 1 d . . .
C2I C 0.75574(13) 0.03660(8) 0.28742(9) 0.0344(5) Uani 1 1 d . E .
H2I H 0.6905 0.0367 0.2735 0.041 Uiso 1 1 calc R . .
C3I C 0.80174(14) -0.00549(8) 0.29748(10) 0.0403(5) Uani 1 1 d . . .
H3I H 0.7681 -0.0338 0.2909 0.048 Uiso 1 1 calc R E .
C4I C 0.89735(14) -0.00618(8) 0.31726(9) 0.0388(5) Uani 1 1 d . E .
H4I H 0.9291 -0.0349 0.3251 0.047 Uiso 1 1 calc R . .
C5I C 0.94541(13) 0.03500(8) 0.32531(9) 0.0360(5) Uani 1 1 d . . .
H5I H 1.0110 0.0347 0.3379 0.043 Uiso 1 1 calc R E .
C6I C 0.89898(12) 0.07725(8) 0.31520(8) 0.0304(4) Uani 1 1 d . E .
H6I H 0.9334 0.1054 0.3207 0.037 Uiso 1 1 calc R . .
O1D O 0.31687(8) 0.19615(4) 0.16475(5) 0.0209(3) Uani 1 1 d . E .
O2D O 0.46055(8) 0.21249(5) 0.20970(5) 0.0286(3) Uani 1 1 d . E .
C7 C 0.39786(12) 0.21296(6) 0.16657(8) 0.0220(4) Uani 1 1 d . . .
C8 C 0.41948(12) 0.23533(6) 0.10793(8) 0.0235(4) Uani 1 1 d . B .
C1J C 0.33004(12) 0.26151(6) 0.08104(8) 0.0248(4) Uani 1 1 d . . .
C2J C 0.28913(13) 0.29296(6) 0.11605(9) 0.0289(4) Uani 1 1 d . E .
H2J H 0.3164 0.2975 0.1558 0.035 Uiso 1 1 calc R . .
C3J C 0.20969(14) 0.31760(7) 0.09402(9) 0.0342(5) Uani 1 1 d . . .
H3J H 0.1833 0.3391 0.1184 0.041 Uiso 1 1 calc R E .
C4J C 0.16868(14) 0.31092(7) 0.03644(9) 0.0346(5) Uani 1 1 d . E .
H4J H 0.1138 0.3276 0.0212 0.042 Uiso 1 1 calc R . .
C5J C 0.20784(14) 0.27990(7) 0.00145(9) 0.0342(5) Uani 1 1 d . . .
H5J H 0.1799 0.2752 -0.0381 0.041 Uiso 1 1 calc R E .
C6J C 0.28822(13) 0.25530(7) 0.02374(8) 0.0292(4) Uani 1 1 d . E .
H6J H 0.3146 0.2340 -0.0009 0.035 Uiso 1 1 calc R . .
C1K C 0.44160(12) 0.19611(7) 0.06608(8) 0.0260(4) Uani 1 1 d . . .
C2K C 0.49754(13) 0.20550(8) 0.02253(9) 0.0348(5) Uani 1 1 d . E .
H2K H 0.5251 0.2353 0.0207 0.042 Uiso 1 1 calc R . .
C3K C 0.51326(14) 0.17161(9) -0.01818(9) 0.0413(6) Uani 1 1 d . . .
H3K H 0.5515 0.1785 -0.0475 0.050 Uiso 1 1 calc R E .
C4K C 0.47379(14) 0.12810(9) -0.01636(9) 0.0424(6) Uani 1 1 d . E .
H4K H 0.4848 0.1051 -0.0442 0.051 Uiso 1 1 calc R . .
C5K C 0.41808(14) 0.11828(8) 0.02633(9) 0.0402(5) Uani 1 1 d . . .
H5K H 0.3901 0.0885 0.0276 0.048 Uiso 1 1 calc R E .
C6K C 0.40282(13) 0.15204(7) 0.06755(9) 0.0315(5) Uani 1 1 d . E .
H6K H 0.3653 0.1448 0.0971 0.038 Uiso 1 1 calc R . .
C1L C 0.50304(19) 0.27107(12) 0.12001(16) 0.0322(5) Uani 0.50 1 d PG B 3
C2L C 0.5900(2) 0.25689(8) 0.14827(18) 0.0351(14) Uani 0.50 1 d PG B 3
H2L H 0.6011 0.2250 0.1575 0.042 Uiso 0.50 1 calc PR B 3
C3L C 0.66075(17) 0.28933(12) 0.16306(16) 0.0283(11) Uani 0.50 1 d PG B 3
H3L H 0.7202 0.2796 0.1824 0.034 Uiso 0.50 1 calc PR B 3
C4L C 0.6445(2) 0.33596(10) 0.14958(17) 0.0280(11) Uani 0.50 1 d PG B 3
H4L H 0.6929 0.3581 0.1597 0.034 Uiso 0.50 1 calc PR B 3
C5L C 0.5576(3) 0.35015(9) 0.1213(2) 0.0305(13) Uani 0.50 1 d PG B 3
H5L H 0.5465 0.3820 0.1121 0.037 Uiso 0.50 1 calc PR B 3
C6L C 0.48682(18) 0.31771(14) 0.10653(18) 0.0274(13) Uani 0.50 1 d PG B 3
H6L H 0.4274 0.3274 0.0872 0.033 Uiso 0.50 1 calc PR B 3
C1Y C 0.50756(11) 0.26635(11) 0.12138(11) 0.0322(5) Uani 0.50 1 d PG B 4
C2Y C 0.59051(11) 0.24326(11) 0.14156(16) 0.0394(15) Uani 0.50 1 d PG B 4
H2Y H 0.5907 0.2104 0.1458 0.047 Uiso 0.50 1 calc PR B 4
C3Y C 0.67315(10) 0.26820(12) 0.15547(16) 0.0364(13) Uani 0.50 1 d PG B 4
H3Y H 0.7298 0.2524 0.1693 0.044 Uiso 0.50 1 calc PR B 4
C4Y C 0.67284(13) 0.31623(12) 0.14920(17) 0.0340(12) Uani 0.50 1 d PG B 4
H4Y H 0.7293 0.3333 0.1587 0.041 Uiso 0.50 1 calc PR B 4
C5Y C 0.58990(16) 0.33931(11) 0.1290(2) 0.0316(13) Uani 0.50 1 d PG B 4
H5Y H 0.5897 0.3721 0.1247 0.038 Uiso 0.50 1 calc PR B 4
C6Y C 0.50726(14) 0.31437(11) 0.11511(16) 0.0336(15) Uani 0.50 1 d PG B 4
H6Y H 0.4506 0.3302 0.1013 0.040 Uiso 0.50 1 calc PR B 4
O11 O 0.12144(6) 0.20558(4) 0.19368(5) 0.0225(3) Uani 1 1 d G . .
C11 C 0.04305(8) 0.21648(5) 0.22390(6) 0.0315(4) Uani 1 1 d G . .
H11A H 0.0629 0.2372 0.2578 0.038 Uiso 1 1 calc R . .
H11B H 0.0164 0.1878 0.2385 0.038 Uiso 1 1 calc R . .
C21 C -0.02919(13) 0.24074(7) 0.17893(9) 0.0339(5) Uani 1 1 d . . .
H21A H -0.0849 0.2208 0.1683 0.041 Uiso 1 1 calc R . .
H21B H -0.0492 0.2705 0.1947 0.041 Uiso 1 1 calc R . .
C31 C 0.02095(13) 0.24890(7) 0.12611(9) 0.0299(4) Uani 1 1 d . . .
H31A H -0.0229 0.2470 0.0889 0.036 Uiso 1 1 calc R . .
H31B H 0.0525 0.2795 0.1285 0.036 Uiso 1 1 calc R . .
C41 C 0.09111(12) 0.20974(6) 0.13091(8) 0.0246(4) Uani 1 1 d . . .
H41A H 0.0617 0.1806 0.1146 0.030 Uiso 1 1 calc R . .
H41B H 0.1444 0.2174 0.1098 0.030 Uiso 1 1 calc R . .
O12 O 0.17295(8) -0.00652(4) 0.31380(5) 0.0233(3) Uani 1 1 d . . .
C12 C 0.13396(14) -0.03953(6) 0.26874(9) 0.0318(5) Uani 1 1 d . D .
H12A H 0.1700 -0.0396 0.2351 0.038 Uiso 1 1 calc R C 5
H12B H 0.0677 -0.0323 0.2541 0.038 Uiso 1 1 calc R C 5
C22 C 0.1431(4) -0.08647(10) 0.30146(17) 0.0585(11) Uani 0.834(4) 1 d P D 5
H22A H 0.0907 -0.1075 0.2865 0.070 Uiso 0.834(4) 1 calc PR D 5
H22B H 0.2030 -0.1019 0.2970 0.070 Uiso 0.834(4) 1 calc PR D 5
C32 C 0.1399(2) -0.07342(9) 0.36573(12) 0.0417(8) Uani 0.834(4) 1 d P D 5
H32A H 0.0750 -0.0680 0.3735 0.050 Uiso 0.834(4) 1 calc PR D 5
H32B H 0.1698 -0.0974 0.3931 0.050 Uiso 0.834(4) 1 calc PR D 5
C42 C 0.19411(16) -0.03052(8) 0.36944(9) 0.0416(7) Uani 0.834(4) 1 d P D 5
H42A H 0.1774 -0.0108 0.4017 0.050 Uiso 0.834(4) 1 calc PR D 5
H42B H 0.2618 -0.0376 0.3775 0.050 Uiso 0.834(4) 1 calc PR D 5
C62 C 0.0996(7) -0.0822(4) 0.2912(6) 0.012(3) Uiso 0.166(4) 1 d P D 6
H62A H 0.1035 -0.1092 0.2649 0.014 Uiso 0.166(4) 1 calc PR D 6
H62B H 0.0359 -0.0794 0.3020 0.014 Uiso 0.166(4) 1 calc PR D 6
C72 C 0.1782(11) -0.0819(5) 0.3456(8) 0.040 Uiso 0.166(4) 1 d P D 6
H72A H 0.2370 -0.0942 0.3340 0.048 Uiso 0.166(4) 1 calc PR D 6
H72B H 0.1598 -0.1021 0.3769 0.048 Uiso 0.166(4) 1 calc PR D 6
C82 C 0.19411(16) -0.03052(8) 0.36944(9) 0.0416(7) Uani 0.17 1 d P D 6
H82A H 0.1503 -0.0221 0.3972 0.050 Uiso 0.166(4) 1 calc PR D 6
H82B H 0.2594 -0.0252 0.3881 0.050 Uiso 0.166(4) 1 calc PR D 6
O13 O 0.5785(4) 0.0572(2) 0.4443(6) 0.0250(11) Uani 0.632(4) 1 d PD E 7
C13 C 0.6713(4) 0.0749(2) 0.4644(3) 0.0350(13) Uani 0.632(4) 1 d PD E 7
H13A H 0.6791 0.0813 0.5072 0.042 Uiso 0.632(4) 1 calc PR E 7
H13B H 0.6825 0.1040 0.4434 0.042 Uiso 0.632(4) 1 calc PR E 7
C23 C 0.7392(3) 0.03691(17) 0.45056(19) 0.0426(11) Uani 0.632(4) 1 d PD E 7
H23A H 0.7708 0.0456 0.4166 0.051 Uiso 0.632(4) 1 calc PR E 7
H23B H 0.7870 0.0306 0.4850 0.051 Uiso 0.632(4) 1 calc PR E 7
C33 C 0.6756(4) -0.00467(15) 0.4361(3) 0.0701(15) Uani 0.632(4) 1 d PD E 7
H33A H 0.6652 -0.0106 0.3932 0.084 Uiso 0.632(4) 1 calc PR E 7
H33B H 0.7029 -0.0328 0.4565 0.084 Uiso 0.632(4) 1 calc PR E 7
C43 C 0.5860(3) 0.00842(14) 0.4576(2) 0.0435(10) Uani 0.632(4) 1 d PD E 7
H43A H 0.5324 -0.0091 0.4366 0.052 Uiso 0.632(4) 1 calc PR E 7
H43B H 0.5895 0.0028 0.5005 0.052 Uiso 0.632(4) 1 calc PR E 7
O53 O 0.5971(9) 0.0598(4) 0.4433(12) 0.0250(11) Uani 0.37 1 d PD E 8
C53 C 0.6813(7) 0.0853(3) 0.4613(6) 0.0193(19) Uiso 0.368(4) 1 d PD E 8
H53A H 0.6873 0.0929 0.5037 0.023 Uiso 0.368(4) 1 calc PR E 8
H53B H 0.6816 0.1145 0.4386 0.023 Uiso 0.368(4) 1 calc PR E 8
C63 C 0.7613(5) 0.0536(2) 0.4491(3) 0.0238(15) Uiso 0.368(4) 1 d PD E 8
H63A H 0.7943 0.0667 0.4178 0.029 Uiso 0.368(4) 1 calc PR E 8
H63B H 0.8070 0.0489 0.4851 0.029 Uiso 0.368(4) 1 calc PR E 8
C73 C 0.7122(4) 0.0083(2) 0.4292(3) 0.0206(12) Uiso 0.368(4) 1 d PD E 8
H73A H 0.7035 0.0055 0.3857 0.025 Uiso 0.368(4) 1 calc PR E 8
H73B H 0.7483 -0.0188 0.4465 0.025 Uiso 0.368(4) 1 calc PR E 8
C83 C 0.6197(4) 0.0117(2) 0.4515(3) 0.0193(15) Uiso 0.368(4) 1 d PD E 8
H83A H 0.5721 -0.0083 0.4284 0.023 Uiso 0.368(4) 1 calc PR E 8
H83B H 0.6253 0.0028 0.4935 0.023 Uiso 0.368(4) 1 calc PR E 8
O14 O 0.5260(7) 0.2591(5) 0.3262(10) 0.028(2) Uani 0.50 1 d PD E 9
C14 C 0.6171(4) 0.26719(18) 0.3513(3) 0.0465(13) Uani 0.50 1 d PD E 9
H14A H 0.6580 0.2423 0.3395 0.056 Uiso 0.50 1 calc PR E 9
H14B H 0.6211 0.2665 0.3948 0.056 Uiso 0.50 1 calc PR E 9
C24 C 0.6503(3) 0.31321(17) 0.3325(2) 0.0382(8) Uiso 0.50 1 d PD E 9
H24A H 0.7033 0.3098 0.3098 0.046 Uiso 0.50 1 calc PR E 9
H24B H 0.6688 0.3340 0.3665 0.046 Uiso 0.50 1 calc PR E 9
C34 C 0.5582(6) 0.3314(3) 0.2921(5) 0.055(3) Uani 0.50 1 d PD E 9
H34A H 0.5484 0.3649 0.2989 0.066 Uiso 0.50 1 calc PR E 9
H34B H 0.5629 0.3266 0.2499 0.066 Uiso 0.50 1 calc PR E 9
C44 C 0.4780(3) 0.30260(13) 0.31060(17) 0.0220(9) Uani 0.50 1 d PD E 9
H44A H 0.4533 0.3166 0.3447 0.026 Uiso 0.50 1 calc PR E 9
H44B H 0.4263 0.2986 0.2777 0.026 Uiso 0.50 1 calc PR E 9
O54 O 0.5362(7) 0.2598(5) 0.3175(10) 0.028(2) Uani 0.50 1 d PD E 10
C54 C 0.6306(3) 0.26842(17) 0.3206(2) 0.0307(11) Uani 0.50 1 d PD E 10
H54A H 0.6560 0.2547 0.2866 0.037 Uiso 0.50 1 calc PR E 10
H54B H 0.6657 0.2559 0.3575 0.037 Uiso 0.50 1 calc PR E 10
C64 C 0.6351(4) 0.32376(17) 0.3193(2) 0.0382(8) Uiso 0.50 1 d PD E 10
H64A H 0.6535 0.3360 0.3596 0.046 Uiso 0.50 1 calc PR E 10
H64B H 0.6822 0.3340 0.2946 0.046 Uiso 0.50 1 calc PR E 10
C74 C 0.5443(7) 0.3409(3) 0.2955(6) 0.059(3) Uani 0.50 1 d PD E 10
H74A H 0.5130 0.3570 0.3254 0.071 Uiso 0.50 1 calc PR E 10
H74B H 0.5464 0.3614 0.2611 0.071 Uiso 0.50 1 calc PR E 10
C84 C 0.5036(4) 0.29809(16) 0.2796(3) 0.0555(15) Uani 0.50 1 d PD E 10
H84A H 0.5151 0.2906 0.2392 0.067 Uiso 0.50 1 calc PR E 10
H84B H 0.4350 0.3009 0.2788 0.067 Uiso 0.50 1 calc PR E 10
O15 O 0.2481(3) 0.21690(18) 0.4456(2) 0.0331(10) Uani 0.50 1 d P E 11
C15 C 0.3009(3) 0.22666(14) 0.50372(19) 0.0365(10) Uani 0.50 1 d P E 11
H15A H 0.3687 0.2217 0.5033 0.044 Uiso 0.50 1 calc PR E 11
H15B H 0.2801 0.2061 0.5339 0.044 Uiso 0.50 1 calc PR E 11
C25 C 0.2815(4) 0.27693(19) 0.5167(3) 0.0290(11) Uani 0.50 1 d P E 11
H25A H 0.3380 0.2924 0.5375 0.035 Uiso 0.50 1 calc PR E 11
H25B H 0.2300 0.2797 0.5407 0.035 Uiso 0.50 1 calc PR E 11
C35 C 0.2534(3) 0.29729(13) 0.45456(15) 0.0252(8) Uani 0.50 1 d P E 11
H35A H 0.2142 0.3254 0.4554 0.030 Uiso 0.50 1 calc PR E 11
H35B H 0.3089 0.3048 0.4355 0.030 Uiso 0.50 1 calc PR E 11
C45 C 0.1987(2) 0.25761(13) 0.42448(17) 0.0265(8) Uani 0.50 1 d P E 11
H45A H 0.1342 0.2572 0.4345 0.032 Uiso 0.50 1 calc PR E 11
H45B H 0.1955 0.2601 0.3812 0.032 Uiso 0.50 1 calc PR E 11
O55 O 0.2815(3) 0.20777(17) 0.4630(2) 0.0314(10) Uani 0.50 1 d P E 12
C55 C 0.2128(3) 0.21776(14) 0.49982(18) 0.0323(9) Uani 0.50 1 d P E 12
H55A H 0.1985 0.1897 0.5219 0.039 Uiso 0.50 1 calc PR E 12
H55B H 0.1544 0.2290 0.4762 0.039 Uiso 0.50 1 calc PR E 12
C65 C 0.2554(3) 0.25510(16) 0.5415(2) 0.0363(10) Uani 0.50 1 d P E 12
H65A H 0.2969 0.2417 0.5754 0.044 Uiso 0.50 1 calc PR E 12
H65B H 0.2067 0.2743 0.5561 0.044 Uiso 0.50 1 calc PR E 12
C75 C 0.3104(4) 0.2828(2) 0.5018(3) 0.0354(13) Uani 0.50 1 d P E 12
H75A H 0.2693 0.3044 0.4764 0.042 Uiso 0.50 1 calc PR E 12
H75B H 0.3613 0.3008 0.5251 0.042 Uiso 0.50 1 calc PR E 12
C85 C 0.3493(3) 0.24535(14) 0.46574(18) 0.0347(10) Uani 0.50 1 d P E 12
H85A H 0.3553 0.2569 0.4258 0.042 Uiso 0.50 1 calc PR E 12
H85B H 0.4116 0.2349 0.4850 0.042 Uiso 0.50 1 calc PR E 12
O16 O 0.16431(11) 0.12114(6) 0.45329(8) 0.0322(4) Uani 0.50 1 d P E 13
C16 C 0.1463(3) 0.07320(14) 0.4553(2) 0.0239(8) Uani 0.50 1 d P E 13
H16A H 0.2025 0.0563 0.4738 0.029 Uiso 0.50 1 calc PR E 13
H16B H 0.1275 0.0607 0.4151 0.029 Uiso 0.50 1 calc PR E 13
C26 C 0.0667(6) 0.0684(4) 0.4920(8) 0.038(2) Uani 0.50 1 d P E 13
H26A H 0.0904 0.0666 0.5346 0.046 Uiso 0.50 1 calc PR E 13
H26B H 0.0274 0.0408 0.4802 0.046 Uiso 0.50 1 calc PR E 13
C36 C 0.0129(9) 0.1139(3) 0.4762(5) 0.037(2) Uani 0.50 1 d P E 13
H36A H -0.0358 0.1095 0.4417 0.045 Uiso 0.50 1 calc PR E 13
H36B H -0.0172 0.1250 0.5098 0.045 Uiso 0.50 1 calc PR E 13
C46 C 0.0868(3) 0.14798(17) 0.4622(2) 0.0359(11) Uani 0.50 1 d P E 13
H46A H 0.0636 0.1660 0.4264 0.043 Uiso 0.50 1 calc PR E 13
H46B H 0.1035 0.1698 0.4954 0.043 Uiso 0.50 1 calc PR E 13
O56 O 0.16431(11) 0.12114(6) 0.45329(8) 0.0322(4) Uani 0.30 1 d PD E 14
C56 C 0.1687(5) 0.0852(2) 0.4905(3) 0.0306(16) Uani 0.30 1 d PD E 14
H56A H 0.1873 0.0964 0.5313 0.037 Uiso 0.30 1 calc PR E 14
H56B H 0.2169 0.0630 0.4813 0.037 Uiso 0.30 1 calc PR E 14
C66 C 0.0761(9) 0.0609(7) 0.4864(15) 0.038(2) Uani 0.30 1 d PD E 14
H66A H 0.0665 0.0478 0.5250 0.046 Uiso 0.30 1 calc PR E 14
H66B H 0.0719 0.0355 0.4571 0.046 Uiso 0.30 1 calc PR E 14
C76 C 0.0056(10) 0.0981(4) 0.4673(6) 0.028(3) Uani 0.30 1 d PD E 14
H76A H -0.0173 0.1128 0.5016 0.034 Uiso 0.30 1 calc PR E 14
H76B H -0.0484 0.0856 0.4405 0.034 Uiso 0.30 1 calc PR E 14
C86 C 0.0607(4) 0.1322(3) 0.4358(4) 0.0341(18) Uani 0.30 1 d PD E 14
H86A H 0.0474 0.1644 0.4473 0.041 Uiso 0.30 1 calc PR E 14
H86B H 0.0433 0.1292 0.3927 0.041 Uiso 0.30 1 calc PR E 14
O57 O -0.0095(5) 0.0589(3) 0.5325(3) 0.054(2) Uiso 0.20 1 d PD F 15
C57 C -0.0426(8) 0.0889(4) 0.4860(5) 0.046(3) Uiso 0.20 1 d PD F 15
H57A H -0.0873 0.1114 0.4991 0.055 Uiso 0.20 1 calc PR F 15
H57B H -0.0757 0.0708 0.4527 0.055 Uiso 0.20 1 calc PR F 15
C67 C 0.0388(9) 0.1142(6) 0.4669(10) 0.047(6) Uiso 0.20 1 d PD F 15
H67A H 0.0471 0.1452 0.4857 0.057 Uiso 0.20 1 calc PR F 15
H67B H 0.0310 0.1179 0.4236 0.057 Uiso 0.20 1 calc PR F 15
C77 C 0.1198(10) 0.0827(4) 0.4882(6) 0.043(3) Uiso 0.20 1 d PD F 15
H77A H 0.1521 0.0724 0.4551 0.052 Uiso 0.20 1 calc PR F 15
H77B H 0.1655 0.0983 0.5181 0.052 Uiso 0.20 1 calc PR F 15
C87 C 0.0737(7) 0.0426(4) 0.5143(6) 0.049(3) Uiso 0.20 1 d PD F 15
H87A H 0.0597 0.0176 0.4848 0.058 Uiso 0.20 1 calc PR F 15
H87B H 0.1158 0.0299 0.5484 0.058 Uiso 0.20 1 calc PR F 15
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O1A Mn1 O1D 87.80(5) . .
O1A Mn1 O11 89.33(5) . .
O1D Mn1 O11 88.91(5) . .
O1A Mn1 Cl4 175.93(3) . .
O1D Mn1 Cl4 91.51(4) . .
O11 Mn1 Cl4 94.66(4) . .
O1A Mn1 Cl2 90.31(4) . .
O1D Mn1 Cl2 176.18(3) . .
O11 Mn1 Cl2 94.39(4) . .
Cl4 Mn1 Cl2 90.15(2) . .
O1A Mn1 Cl1 89.14(4) . .
O1D Mn1 Cl1 89.23(4) . .
O11 Mn1 Cl1 177.64(3) . .
Cl4 Mn1 Cl1 86.84(3) . .
Cl2 Mn1 Cl1 87.42(2) . .
O2A Mn2 O1B 90.00(5) . .
O2A Mn2 O12 92.91(5) . .
O1B Mn2 O12 85.12(5) . .
O2A Mn2 Cl2 89.64(4) . .
O1B Mn2 Cl2 177.75(3) . .
O12 Mn2 Cl2 97.12(4) . .
O2A Mn2 Cl3 175.52(3) . .
O1B Mn2 Cl3 89.45(4) . .
O12 Mn2 Cl3 91.48(4) . .
Cl2 Mn2 Cl3 90.74(2) . .
O2A Mn2 Cl1 90.21(4) . .
O1B Mn2 Cl1 88.96(4) . .
O12 Mn2 Cl1 173.31(3) . .
Cl2 Mn2 Cl1 88.82(3) . .
Cl3 Mn2 Cl1 85.33(2) . .
O2C Mn3 O2B 90.04(5) . .
O2C Mn3 O13 89.3(2) . .
O2B Mn3 O13 95.4(2) . .
O2C Mn3 O53 82.4(5) . .
O2B Mn3 O53 96.1(4) . .
O13 Mn3 O53 6.9(6) . .
O2C Mn3 Cl3 178.06(4) . .
O2B Mn3 Cl3 91.14(4) . .
O13 Mn3 Cl3 92.1(2) . .
O53 Mn3 Cl3 99.0(5) . .
O2C Mn3 Cl5 90.66(4) . .
O2B Mn3 Cl5 176.59(4) . .
O13 Mn3 Cl5 87.9(2) . .
O53 Mn3 Cl5 87.3(4) . .
Cl3 Mn3 Cl5 88.06(2) . .
O2C Mn3 Cl1 91.49(4) . .
O2B Mn3 Cl1 89.52(4) . .
O13 Mn3 Cl1 175.0(2) . .
O53 Mn3 Cl1 171.7(3) . .
Cl3 Mn3 Cl1 86.98(3) . .
Cl5 Mn3 Cl1 87.12(2) . .
O2D Mn4 O1C 88.22(6) . .
O2D Mn4 O14 89.6(5) . .
O1C Mn4 O14 94.1(3) . .
O2D Mn4 O54 84.4(5) . .
O1C Mn4 O54 89.4(4) . .
O14 Mn4 O54 6.9(11) . .
O2D Mn4 Cl5 176.72(4) . .
O1C Mn4 Cl5 92.52(4) . .
O14 Mn4 Cl5 93.5(5) . .
O54 Mn4 Cl5 98.8(5) . .
O2D Mn4 Cl4 90.40(4) . .
O1C Mn4 Cl4 176.59(4) . .
O14 Mn4 Cl4 89.1(3) . .
O54 Mn4 Cl4 93.6(3) . .
Cl5 Mn4 Cl4 88.69(3) . .
O2D Mn4 Cl1 88.68(4) . .
O1C Mn4 Cl1 90.17(4) . .
O14 Mn4 Cl1 175.4(2) . .
O54 Mn4 Cl1 173.1(5) . .
Cl5 Mn4 Cl1 88.13(2) . .
Cl4 Mn4 Cl1 86.68(2) . .
O55 Na O15 15.87(11) . .
O55 Na O16 78.52(13) . .
O15 Na O16 78.35(14) . .
O55 Na Cl2 138.32(11) . .
O15 Na Cl2 123.07(10) . .
O16 Na Cl2 85.37(5) . .
O55 Na Cl3 135.04(11) . .
O15 Na Cl3 149.53(11) . .
O16 Na Cl3 85.78(5) . .
Cl2 Na Cl3 80.72(3) . .
O55 Na Cl4 91.40(12) . .
O15 Na Cl4 82.67(13) . .
O16 Na Cl4 143.08(5) . .
Cl2 Na Cl4 78.90(3) . .
Cl3 Na Cl4 123.57(3) . .
O55 Na Cl5 89.49(12) . .
O15 Na Cl5 100.01(13) . .
O16 Na Cl5 138.96(5) . .
Cl2 Na Cl5 125.67(4) . .
Cl3 Na Cl5 75.37(2) . .
Cl4 Na Cl5 75.33(3) . .
Mn3 Cl1 Mn4 82.55(2) . .
Mn3 Cl1 Mn2 84.16(2) . .
Mn4 Cl1 Mn2 138.73(2) . .
Mn3 Cl1 Mn1 139.09(2) . .
Mn4 Cl1 Mn1 82.87(3) . .
Mn2 Cl1 Mn1 82.14(2) . .
Mn2 Cl2 Mn1 89.56(3) . .
Mn2 Cl2 Na 91.87(3) . .
Mn1 Cl2 Na 92.14(3) . .
Mn3 Cl3 Mn2 90.87(3) . .
Mn3 Cl3 Na 96.16(2) . .
Mn2 Cl3 Na 90.21(2) . .
Mn1 Cl4 Mn4 90.60(3) . .
Mn1 Cl4 Na 91.56(3) . .
Mn4 Cl4 Na 93.98(3) . .
Mn4 Cl5 Mn3 88.25(2) . .
Mn4 Cl5 Na 92.63(4) . .
Mn3 Cl5 Na 91.42(2) . .
C1 O1A Mn1 135.39(11) . .
C1 O2A Mn2 135.54(11) . .
O1A C1 O2A 126.28(16) . .
O1A C1 C2 118.36(15) . .
O2A C1 C2 115.36(14) . .
C1A C2 C1C 111.45(13) . .
C1A C2 C1B 112.91(13) . .
C1C C2 C1B 107.36(13) . .
C1A C2 C1 105.17(13) . .
C1C C2 C1 110.83(13) . .
C1B C2 C1 109.14(13) . .
C6A C1A C2A 117.84(15) . .
C6A C1A C2 124.04(14) . .
C2A C1A C2 118.12(15) . .
C3A C2A C1A 121.70(17) . .
C3A C2A H2A 119.1 . .
C1A C2A H2A 119.1 . .
C4A C3A C2A 119.30(16) . .
C4A C3A H3A 120.3 . .
C2A C3A H3A 120.3 . .
C5A C4A C3A 120.04(16) . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.43(17) . .
C4A C5A H5A 119.8 . .
C6A C5A H5A 119.8 . .
C1A C6A C5A 120.68(16) . .
C1A C6A H6A 119.7 . .
C5A C6A H6A 119.7 . .
C2B C1B C6B 117.76(15) . .
C2B C1B C2 123.55(15) . .
C6B C1B C2 118.65(14) . .
C1B C2B C3B 120.79(17) . .
C1B C2B H2B 119.6 . .
C3B C2B H2B 119.6 . .
C4B C3B C2B 120.63(17) . .
C4B C3B H3B 119.7 . .
C2B C3B H3B 119.7 . .
C3B C4B C5B 119.38(16) . .
C3B C4B H4B 120.3 . .
C5B C4B H4B 120.3 . .
C4B C5B C6B 119.96(17) . .
C4B C5B H5B 120.0 . .
C6B C5B H5B 120.0 . .
C5B C6B C1B 121.48(16) . .
C5B C6B H6B 119.3 . .
C1B C6B H6B 119.3 . .
C6C C1C C2C 117.44(16) . .
C6C C1C C2 119.36(14) . .
C2C C1C C2 123.18(15) . .
C3C C2C C1C 120.63(17) . .
C3C C2C H2C 119.7 . .
C1C C2C H2C 119.7 . .
C4C C3C C2C 120.85(17) . .
C4C C3C H3C 119.6 . .
C2C C3C H3C 119.6 . .
C3C C4C C5C 119.20(17) . .
C3C C4C H4C 120.4 . .
C5C C4C H4C 120.4 . .
C6C C5C C4C 120.07(17) . .
C6C C5C H5C 120.0 . .
C4C C5C H5C 120.0 . .
C5C C6C C1C 121.71(16) . .
C5C C6C H6C 119.1 . .
C1C C6C H6C 119.1 . .
C3 O1B Mn2 137.16(12) . .
C3 O2B Mn3 134.16(11) . .
O1B C3 O2B 126.65(16) . .
O1B C3 C4 117.41(16) . .
O2B C3 C4 115.92(15) . .
C1Z C4 C3 105.3(2) . .
C1E C4 C3 112.49(14) . .
C1F C4 C3 109.33(14) . .
C3 C4 C1D 102.9(2) . .
C2D C1D C6D 120.0 . .
C2D C1D C4 113.5(3) . .
C6D C1D C4 126.4(3) . .
C3D C2D C1D 120.0 . .
C3D C2D H2D 120.0 . .
C1D C2D H2D 120.0 . .
C2D C3D C4D 120.0 . .
C2D C3D H3D 120.0 . .
C4D C3D H3D 120.0 . .
C5D C4D C3D 120.0 . .
C5D C4D H4D 120.0 . .
C3D C4D H4D 120.0 . .
C4D C5D C6D 120.0 . .
C4D C5D H5D 120.0 . .
C6D C5D H5D 120.0 . .
C5D C6D C1D 120.0 . .
C5D C6D H6D 120.0 . .
C1D C6D H6D 120.0 . .
C2Z C1Z C6Z 120.0 . .
C2Z C1Z C4 119.2(3) . .
C6Z C1Z C4 120.8(3) . .
C3Z C2Z C1Z 120.0 . .
C3Z C2Z H2Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C2Z C3Z C4Z 120.0 . .
C2Z C3Z H3Z 120.0 . .
C4Z C3Z H3Z 120.0 . .
C5Z C4Z C3Z 120.0 . .
C5Z C4Z H4Z 120.0 . .
C3Z C4Z H4Z 120.0 . .
C4Z C5Z C6Z 120.0 . .
C4Z C5Z H5Z 120.0 . .
C6Z C5Z H5Z 120.0 . .
C5Z C6Z C1Z 120.0 . .
C5Z C6Z H6Z 120.0 . .
C1Z C6Z H6Z 120.0 . .
C2E C1E C6E 117.66(19) . .
C2E C1E C4 119.78(17) . .
C6E C1E C4 122.30(17) . .
C3E C2E C1E 121.06(19) . .
C3E C2E H2E 119.5 . .
C1E C2E H2E 119.5 . .
C2E C3E C4E 120.1(2) . .
C2E C3E H3E 119.9 . .
C4E C3E H3E 119.9 . .
C5E C4E C3E 119.6(2) . .
C5E C4E H4E 120.2 . .
C3E C4E H4E 120.2 . .
C6E C5E C4E 120.3(2) . .
C6E C5E H5E 119.9 . .
C4E C5E H5E 119.9 . .
C5E C6E C1E 121.3(2) . .
C5E C6E H6E 119.3 . .
C1E C6E H6E 119.3 . .
C6F C1F C2F 117.64(17) . .
C6F C1F C4 123.33(15) . .
C2F C1F C4 118.79(17) . .
C3F C2F C1F 121.1(2) . .
C3F C2F H2F 119.4 . .
C1F C2F H2F 119.4 . .
C4F C3F C2F 120.45(19) . .
C4F C3F H3F 119.8 . .
C2F C3F H3F 119.8 . .
C5F C4F C3F 119.14(18) . .
C5F C4F H4F 120.4 . .
C3F C4F H4F 120.4 . .
C4F C5F C6F 120.70(19) . .
C4F C5F H5F 119.6 . .
C6F C5F H5F 119.6 . .
C1F C6F C5F 120.90(18) . .
C1F C6F H6F 119.5 . .
C5F C6F H6F 119.5 . .
C5 O1C Mn4 134.87(11) . .
C5 O2C Mn3 135.44(12) . .
O1C C5 O2C 125.89(16) . .
O1C C5 C6 115.33(16) . .
O2C C5 C6 118.77(17) . .
C1I C6 C1G 104.85(14) . .
C1I C6 C1H 112.85(15) . .
C1G C6 C1H 112.93(16) . .
C1I C6 C5 113.99(16) . .
C1G C6 C5 109.33(14) . .
C1H C6 C5 103.09(13) . .
C6G C1G C2G 117.49(17) . .
C6G C1G C6 123.45(15) . .
C2G C1G C6 118.86(16) . .
C3G C2G C1G 121.57(18) . .
C3G C2G H2G 119.2 . .
C1G C2G H2G 119.2 . .
C2G C3G C4G 120.01(17) . .
C2G C3G H3G 120.0 . .
C4G C3G H3G 120.0 . .
C5G C4G C3G 119.22(18) . .
C5G C4G H4G 120.4 . .
C3G C4G H4G 120.4 . .
C4G C5G C6G 120.86(18) . .
C4G C5G H5G 119.6 . .
C6G C5G H5G 119.6 . .
C5G C6G C1G 120.82(17) . .
C5G C6G H6G 119.6 . .
C1G C6G H6G 119.6 . .
C6H C1H C2H 117.9(2) . .
C6H C1H C6 123.07(18) . .
C2H C1H C6 118.8(2) . .
C3H C2H C1H 120.3(2) . .
C3H C2H H2H 119.9 . .
C1H C2H H2H 119.9 . .
C4H C3H C2H 121.0(2) . .
C4H C3H H3H 119.5 . .
C2H C3H H3H 119.5 . .
C5H C4H C3H 119.2(2) . .
C5H C4H H4H 120.4 . .
C3H C4H H4H 120.4 . .
C4H C5H C6H 120.3(3) . .
C4H C5H H5H 119.9 . .
C6H C5H H5H 119.9 . .
C1H C6H C5H 121.2(2) . .
C1H C6H H6H 119.4 . .
C5H C6H H6H 119.4 . .
C2I C1I C6I 117.60(19) . .
C2I C1I C6 120.17(16) . .
C6I C1I C6 121.75(18) . .
C3I C2I C1I 121.71(18) . .
C3I C2I H2I 119.1 . .
C1I C2I H2I 119.1 . .
C2I C3I C4I 119.8(2) . .
C2I C3I H3I 120.1 . .
C4I C3I H3I 120.1 . .
C5I C4I C3I 119.4(2) . .
C5I C4I H4I 120.3 . .
C3I C4I H4I 120.3 . .
C4I C5I C6I 120.66(18) . .
C4I C5I H5I 119.7 . .
C6I C5I H5I 119.7 . .
C5I C6I C1I 120.8(2) . .
C5I C6I H6I 119.6 . .
C1I C6I H6I 119.6 . .
C7 O1D Mn1 135.18(12) . .
C7 O2D Mn4 136.90(11) . .
O2D C7 O1D 126.10(16) . .
O2D C7 C8 118.59(15) . .
O1D C7 C8 115.30(16) . .
C1K C8 C1J 110.04(15) . .
C1K C8 C1Y 108.00(15) . .
C1J C8 C1Y 114.46(18) . .
C1K C8 C7 108.56(15) . .
C1J C8 C7 106.69(14) . .
C1Y C8 C7 108.95(16) . .
C7 C8 C1L 110.99(19) . .
C6J C1J C2J 118.00(17) . .
C6J C1J C8 123.06(17) . .
C2J C1J C8 118.94(17) . .
C3J C2J C1J 121.28(19) . .
C3J C2J H2J 119.4 . .
C1J C2J H2J 119.4 . .
C2J C3J C4J 119.9(2) . .
C2J C3J H3J 120.0 . .
C4J C3J H3J 120.0 . .
C5J C4J C3J 119.52(19) . .
C5J C4J H4J 120.2 . .
C3J C4J H4J 120.2 . .
C4J C5J C6J 120.4(2) . .
C4J C5J H5J 119.8 . .
C6J C5J H5J 119.8 . .
C1J C6J C5J 120.89(19) . .
C1J C6J H6J 119.6 . .
C5J C6J H6J 119.6 . .
C6K C1K C2K 118.01(19) . .
C6K C1K C8 122.20(16) . .
C2K C1K C8 119.65(18) . .
C3K C2K C1K 120.7(2) . .
C3K C2K H2K 119.7 . .
C1K C2K H2K 119.7 . .
C4K C3K C2K 120.6(2) . .
C4K C3K H3K 119.7 . .
C2K C3K H3K 119.7 . .
C3K C4K C5K 119.4(2) . .
C3K C4K H4K 120.3 . .
C5K C4K H4K 120.3 . .
C4K C5K C6K 120.1(2) . .
C4K C5K H5K 119.9 . .
C6K C5K H5K 119.9 . .
C1K C6K C5K 121.11(19) . .
C1K C6K H6K 119.4 . .
C5K C6K H6K 119.4 . .
C2L C1L C6L 120.0 . .
C2L C1L C8 120.5(3) . .
C3L C2L C1L 120.0 . .
C3L C2L H2L 120.0 . .
C1L C2L H2L 120.0 . .
C2L C3L C4L 120.0 . .
C2L C3L H3L 120.0 . .
C4L C3L H3L 120.0 . .
C3L C4L C5L 120.0 . .
C3L C4L H4L 120.0 . .
C5L C4L H4L 120.0 . .
C6L C5L C4L 120.0 . .
C6L C5L H5L 120.0 . .
C4L C5L H5L 120.0 . .
C5L C6L C1L 120.0 . .
C5L C6L H6L 120.0 . .
C1L C6L H6L 120.0 . .
C2Y C1Y C6Y 120.0 . .
C2Y C1Y C8 115.77(15) . .
C6Y C1Y C8 124.23(15) . .
C3Y C2Y C1Y 120.0 . .
C3Y C2Y H2Y 120.0 . .
C1Y C2Y H2Y 120.0 . .
C2Y C3Y C4Y 120.0 . .
C2Y C3Y H3Y 120.0 . .
C4Y C3Y H3Y 120.0 . .
C5Y C4Y C3Y 120.0 . .
C5Y C4Y H4Y 120.0 . .
C3Y C4Y H4Y 120.0 . .
C4Y C5Y C6Y 120.0 . .
C4Y C5Y H5Y 120.0 . .
C6Y C5Y H5Y 120.0 . .
C5Y C6Y C1Y 120.0 . .
C5Y C6Y H6Y 120.0 . .
C1Y C6Y H6Y 120.0 . .
C11 O11 C41 108.23(11) . .
C11 O11 Mn1 127.91(8) . .
C41 O11 Mn1 119.22(9) . .
O11 C11 C21 106.34(12) . .
O11 C11 H11A 110.5 . .
C21 C11 H11A 110.5 . .
O11 C11 H11B 110.5 . .
C21 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C31 C21 C11 104.69(14) . .
C31 C21 H21A 110.8 . .
C11 C21 H21A 110.8 . .
C31 C21 H21B 110.8 . .
C11 C21 H21B 110.8 . .
H21A C21 H21B 108.9 . .
C41 C31 C21 102.56(15) . .
C41 C31 H31A 111.3 . .
C21 C31 H31A 111.3 . .
C41 C31 H31B 111.3 . .
C21 C31 H31B 111.3 . .
H31A C31 H31B 109.2 . .
O11 C41 C31 103.84(14) . .
O11 C41 H41A 111.0 . .
C31 C41 H41A 111.0 . .
O11 C41 H41B 111.0 . .
C31 C41 H41B 111.0 . .
H41A C41 H41B 109.0 . .
C42 O12 C12 109.08(15) . .
C42 O12 Mn2 121.40(12) . .
C12 O12 Mn2 117.22(10) . .
O12 C12 C22 103.2(2) . .
O12 C12 H12A 111.1 . .
C22 C12 H12A 111.1 . .
O12 C12 H12B 111.1 . .
C22 C12 H12B 111.1 . .
H12A C12 H12B 109.1 . .
C32 C22 C12 104.0(2) . .
C32 C22 H22A 111.0 . .
C12 C22 H22A 111.0 . .
C32 C22 H22B 111.0 . .
C12 C22 H22B 111.0 . .
H22A C22 H22B 109.0 . .
C42 C32 C22 100.1(2) . .
C42 C32 H32A 111.8 . .
C22 C32 H32A 111.8 . .
C42 C32 H32B 111.8 . .
C22 C32 H32B 111.8 . .
H32A C32 H32B 109.5 . .
O12 C42 C32 107.99(19) . .
O12 C42 H42A 110.1 . .
C32 C42 H42A 110.1 . .
O12 C42 H42B 110.1 . .
C32 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C72 C62 H62A 113.3 . .
C72 C62 H62B 113.3 . .
H62A C62 H62B 110.6 . .
C62 C72 H72A 109.7 . .
C62 C72 H72B 109.7 . .
H72A C72 H72B 108.2 . .
C43 O13 C13 103.8(5) . .
C43 O13 Mn3 117.2(7) . .
C13 O13 Mn3 122.4(7) . .
O13 C13 C23 105.8(5) . .
O13 C13 H13A 110.6 . .
C23 C13 H13A 110.6 . .
O13 C13 H13B 110.6 . .
C23 C13 H13B 110.6 . .
H13A C13 H13B 108.7 . .
C33 C23 C13 103.0(4) . .
C33 C23 H23A 111.2 . .
C13 C23 H23A 111.2 . .
C33 C23 H23B 111.2 . .
C13 C23 H23B 111.2 . .
H23A C23 H23B 109.1 . .
C43 C33 C23 104.7(4) . .
C43 C33 H33A 110.8 . .
C23 C33 H33A 110.8 . .
C43 C33 H33B 110.8 . .
C23 C33 H33B 110.8 . .
H33A C33 H33B 108.9 . .
O13 C43 C33 102.6(5) . .
O13 C43 H43A 111.2 . .
C33 C43 H43A 111.2 . .
O13 C43 H43B 111.2 . .
C33 C43 H43B 111.2 . .
H43A C43 H43B 109.2 . .
C53 O53 C83 106.9(9) . .
C53 O53 Mn3 122.3(11) . .
C83 O53 Mn3 115.1(12) . .
O53 C53 C63 106.0(9) . .
O53 C53 H53A 110.5 . .
C63 C53 H53A 110.5 . .
O53 C53 H53B 110.5 . .
C63 C53 H53B 110.5 . .
H53A C53 H53B 108.7 . .
C73 C63 C53 103.5(6) . .
C73 C63 H63A 111.1 . .
C53 C63 H63A 111.1 . .
C73 C63 H63B 111.1 . .
C53 C63 H63B 111.1 . .
H63A C63 H63B 109.0 . .
C83 C73 C63 103.9(5) . .
C83 C73 H73A 111.0 . .
C63 C73 H73A 111.0 . .
C83 C73 H73B 111.0 . .
C63 C73 H73B 111.0 . .
H73A C73 H73B 109.0 . .
O53 C83 C73 102.4(8) . .
O53 C83 H83A 111.3 . .
C73 C83 H83A 111.3 . .
O53 C83 H83B 111.3 . .
C73 C83 H83B 111.3 . .
H83A C83 H83B 109.2 . .
C14 O14 C44 110.6(9) . .
C14 O14 Mn4 122.7(8) . .
C44 O14 Mn4 125.5(8) . .
O14 C14 C24 110.8(6) . .
O14 C14 H14A 109.5 . .
C24 C14 H14A 109.5 . .
O14 C14 H14B 109.5 . .
C24 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C24 C34 100.6(5) . .
C14 C24 H24A 111.7 . .
C34 C24 H24A 111.7 . .
C14 C24 H24B 111.7 . .
C34 C24 H24B 111.7 . .
H24A C24 H24B 109.4 . .
C44 C34 C24 105.1(6) . .
C44 C34 H34A 110.7 . .
C24 C34 H34A 110.7 . .
C44 C34 H34B 110.7 . .
C24 C34 H34B 110.7 . .
H34A C34 H34B 108.8 . .
O14 C44 C34 100.5(6) . .
O14 C44 H44A 111.7 . .
C34 C44 H44A 111.7 . .
O14 C44 H44B 111.7 . .
C34 C44 H44B 111.7 . .
H44A C44 H44B 109.4 . .
C54 O54 C84 97.5(7) . .
C54 O54 Mn4 122.5(10) . .
C84 O54 Mn4 118.8(10) . .
O54 C54 C64 102.8(7) . .
O54 C54 H54A 111.2 . .
C64 C54 H54A 111.2 . .
O54 C54 H54B 111.2 . .
C64 C54 H54B 111.2 . .
H54A C54 H54B 109.1 . .
C74 C64 C54 108.2(5) . .
C74 C64 H64A 110.1 . .
C54 C64 H64A 110.1 . .
C74 C64 H64B 110.1 . .
C54 C64 H64B 110.1 . .
H64A C64 H64B 108.4 . .
C84 C74 C64 97.2(6) . .
C84 C74 H74A 112.3 . .
C64 C74 H74A 112.3 . .
C84 C74 H74B 112.3 . .
C64 C74 H74B 112.3 . .
H74A C74 H74B 109.9 . .
C74 C84 O54 115.4(9) . .
C74 C84 H84A 108.4 . .
O54 C84 H84A 108.4 . .
C74 C84 H84B 108.4 . .
O54 C84 H84B 108.4 . .
H84A C84 H84B 107.5 . .
C45 O15 C15 108.9(4) . .
C45 O15 Na 128.9(3) . .
C15 O15 Na 120.3(3) . .
O15 C15 C25 106.0(4) . .
O15 C15 H15A 110.5 . .
C25 C15 H15A 110.5 . .
O15 C15 H15B 110.5 . .
C25 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
C15 C25 C35 102.3(4) . .
C15 C25 H25A 111.3 . .
C35 C25 H25A 111.3 . .
C15 C25 H25B 111.3 . .
C35 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C45 C35 C25 100.9(3) . .
C45 C35 H35A 111.6 . .
C25 C35 H35A 111.6 . .
C45 C35 H35B 111.6 . .
C25 C35 H35B 111.6 . .
H35A C35 H35B 109.4 . .
O15 C45 C35 105.4(3) . .
O15 C45 H45A 110.7 . .
C35 C45 H45A 110.7 . .
O15 C45 H45B 110.7 . .
C35 C45 H45B 110.7 . .
H45A C45 H45B 108.8 . .
C55 O55 C85 110.3(4) . .
C55 O55 Na 128.5(3) . .
C85 O55 Na 120.2(3) . .
O55 C55 C65 105.3(4) . .
O55 C55 H55A 110.7 . .
C65 C55 H55A 110.7 . .
O55 C55 H55B 110.7 . .
C65 C55 H55B 110.7 . .
H55A C55 H55B 108.8 . .
C55 C65 C75 101.3(4) . .
C55 C65 H65A 111.5 . .
C75 C65 H65A 111.5 . .
C55 C65 H65B 111.5 . .
C75 C65 H65B 111.5 . .
H65A C65 H65B 109.3 . .
C85 C75 C65 102.7(4) . .
C85 C75 H75A 111.2 . .
C65 C75 H75A 111.2 . .
C85 C75 H75B 111.2 . .
C65 C75 H75B 111.2 . .
H75A C75 H75B 109.1 . .
O55 C85 C75 104.7(4) . .
O55 C85 H85A 110.8 . .
C75 C85 H85A 110.8 . .
O55 C85 H85B 110.8 . .
C75 C85 H85B 110.8 . .
H85A C85 H85B 108.9 . .
C46 O16 C16 112.4(3) . .
C46 O16 Na 120.8(2) . .
C16 O16 Na 120.14(17) . .
O16 C16 C26 105.3(5) . .
O16 C16 H16A 110.7 . .
C26 C16 H16A 110.7 . .
O16 C16 H16B 110.7 . .
C26 C16 H16B 110.7 . .
H16A C16 H16B 108.8 . .
C16 C26 C36 100.7(9) . .
C16 C26 H26A 111.6 . .
C36 C26 H26A 111.6 . .
C16 C26 H26B 111.6 . .
C36 C26 H26B 111.6 . .
H26A C26 H26B 109.4 . .
C46 C36 C26 104.7(8) . .
C46 C36 H36A 110.8 . .
C26 C36 H36A 110.8 . .
C46 C36 H36B 110.8 . .
C26 C36 H36B 110.8 . .
H36A C36 H36B 108.9 . .
O16 C46 C36 106.0(5) . .
O16 C46 H46A 110.5 . .
C36 C46 H46A 110.5 . .
O16 C46 H46B 110.5 . .
C36 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
C66 C56 H56A 109.4 . .
C66 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
C56 C66 C76 104.3(12) . .
C56 C66 H66A 110.9 . .
C76 C66 H66A 110.9 . .
C56 C66 H66B 110.9 . .
C76 C66 H66B 110.9 . .
H66A C66 H66B 108.9 . .
C66 C76 C86 102.8(12) . .
C66 C76 H76A 111.2 . .
C86 C76 H76A 111.2 . .
C66 C76 H76B 111.2 . .
C86 C76 H76B 111.2 . .
H76A C76 H76B 109.1 . .
C76 C86 H86A 110.2 . .
C76 C86 H86B 110.2 . .
H86A C86 H86B 108.5 . .
C57 O57 C87 101.2(9) . .
O57 C57 C67 108.9(11) . .
O57 C57 H57A 109.9 . .
C67 C57 H57A 109.9 . .
O57 C57 H57B 109.9 . .
C67 C57 H57B 109.9 . .
H57A C57 H57B 108.3 . .
C57 C67 C77 102.5(12) . .
C57 C67 H67A 111.3 . .
C77 C67 H67A 111.3 . .
C57 C67 H67B 111.3 . .
C77 C67 H67B 111.3 . .
H67A C67 H67B 109.2 . .
C87 C77 C67 103.1(12) . .
C87 C77 H77A 111.2 . .
C67 C77 H77A 111.2 . .
C87 C77 H77B 111.2 . .
C67 C77 H77B 111.2 . .
H77A C77 H77B 109.1 . .
O57 C87 C77 107.9(10) . .
O57 C87 H87A 110.1 . .
C77 C87 H87A 110.1 . .
O57 C87 H87B 110.1 . .
C77 C87 H87B 110.1 . .
H87A C87 H87B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 2.0889(12) .
Mn1 O1D 2.0942(12) .
Mn1 O11 2.1892(11) .
Mn1 Cl4 2.5015(7) .
Mn1 Cl2 2.5605(7) .
Mn1 Cl1 2.7507(8) .
Mn2 O2A 2.0928(13) .
Mn2 O1B 2.1012(12) .
Mn2 O12 2.2156(12) .
Mn2 Cl2 2.5339(7) .
Mn2 Cl3 2.5663(9) .
Mn2 Cl1 2.7112(7) .
Mn3 O2C 2.0913(13) .
Mn3 O2B 2.1291(13) .
Mn3 O13 2.193(12) .
Mn3 O53 2.28(2) .
Mn3 Cl3 2.5101(8) .
Mn3 Cl5 2.5794(8) .
Mn3 Cl1 2.6858(9) .
Mn4 O2D 2.1000(13) .
Mn4 O1C 2.1054(13) .
Mn4 O14 2.186(16) .
Mn4 O54 2.214(14) .
Mn4 Cl5 2.5194(8) .
Mn4 Cl4 2.5690(8) .
Mn4 Cl1 2.6959(8) .
Na O55 2.282(5) .
Na O15 2.327(5) .
Na O16 2.4596(18) .
Na Cl2 2.7808(12) .
Na Cl3 2.8241(11) .
Na Cl4 2.8593(10) .
Na Cl5 2.9604(12) .
O1A C1 1.2514(19) .
O2A C1 1.2587(19) .
C1 C2 1.560(2) .
C2 C1A 1.533(2) .
C2 C1C 1.541(2) .
C2 C1B 1.549(2) .
C1A C6A 1.389(2) .
C1A C2A 1.400(2) .
C2A C3A 1.389(2) .
C2A H2A 0.9500 .
C3A C4A 1.387(3) .
C3A H3A 0.9500 .
C4A C5A 1.376(3) .
C4A H4A 0.9500 .
C5A C6A 1.398(2) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.388(2) .
C1B C6B 1.392(2) .
C2B C3B 1.395(2) .
C2B H2B 0.9500 .
C3B C4B 1.375(3) .
C3B H3B 0.9500 .
C4B C5B 1.383(3) .
C4B H4B 0.9500 .
C5B C6B 1.389(2) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.396(2) .
C1C C2C 1.398(2) .
C2C C3C 1.391(3) .
C2C H2C 0.9500 .
C3C C4C 1.375(3) .
C3C H3C 0.9500 .
C4C C5C 1.389(3) .
C4C H4C 0.9500 .
C5C C6C 1.379(2) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O1B C3 1.252(2) .
O2B C3 1.253(2) .
C3 C4 1.575(2) .
C4 C1Z 1.540(4) .
C4 C1E 1.542(3) .
C4 C1F 1.542(2) .
C4 C1D 1.596(3) .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C2D H2D 0.9500 .
C3D C4D 1.3900 .
C3D H3D 0.9500 .
C4D C5D 1.3900 .
C4D H4D 0.9500 .
C5D C6D 1.3900 .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1Z C2Z 1.3900 .
C1Z C6Z 1.3900 .
C2Z C3Z 1.3900 .
C2Z H2Z 0.9500 .
C3Z C4Z 1.3900 .
C3Z H3Z 0.9500 .
C4Z C5Z 1.3900 .
C4Z H4Z 0.9500 .
C5Z C6Z 1.3900 .
C5Z H5Z 0.9500 .
C6Z H6Z 0.9500 .
C1E C2E 1.389(3) .
C1E C6E 1.399(3) .
C2E C3E 1.380(3) .
C2E H2E 0.9500 .
C3E C4E 1.388(3) .
C3E H3E 0.9500 .
C4E C5E 1.374(3) .
C4E H4E 0.9500 .
C5E C6E 1.373(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.387(3) .
C1F C2F 1.399(3) .
C2F C3F 1.382(3) .
C2F H2F 0.9500 .
C3F C4F 1.381(3) .
C3F H3F 0.9500 .
C4F C5F 1.376(3) .
C4F H4F 0.9500 .
C5F C6F 1.391(2) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1C C5 1.254(2) .
O2C C5 1.255(2) .
C5 C6 1.564(2) .
C6 C1I 1.536(3) .
C6 C1G 1.537(3) .
C6 C1H 1.541(3) .
C1G C6G 1.393(2) .
C1G C2G 1.397(2) .
C2G C3G 1.380(3) .
C2G H2G 0.9500 .
C3G C4G 1.384(3) .
C3G H3G 0.9500 .
C4G C5G 1.378(3) .
C4G H4G 0.9500 .
C5G C6G 1.382(3) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C1H C6H 1.380(3) .
C1H C2H 1.394(3) .
C2H C3H 1.393(3) .
C2H H2H 0.9500 .
C3H C4H 1.375(4) .
C3H H3H 0.9500 .
C4H C5H 1.367(4) .
C4H H4H 0.9500 .
C5H C6H 1.400(3) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C1I C2I 1.389(3) .
C1I C6I 1.396(2) .
C2I C3I 1.385(3) .
C2I H2I 0.9500 .
C3I C4I 1.390(3) .
C3I H3I 0.9500 .
C4I C5I 1.373(3) .
C4I H4I 0.9500 .
C5I C6I 1.392(3) .
C5I H5I 0.9500 .
C6I H6I 0.9500 .
O1D C7 1.2605(19) .
O2D C7 1.243(2) .
C7 C8 1.563(2) .
C8 C1K 1.545(3) .
C8 C1J 1.546(3) .
C8 C1Y 1.548(2) .
C8 C1L 1.580(3) .
C1J C6J 1.378(3) .
C1J C2J 1.396(3) .
C2J C3J 1.382(3) .
C2J H2J 0.9500 .
C3J C4J 1.382(3) .
C3J H3J 0.9500 .
C4J C5J 1.375(3) .
C4J H4J 0.9500 .
C5J C6J 1.393(3) .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
C1K C6K 1.389(3) .
C1K C2K 1.397(2) .
C2K C3K 1.392(3) .
C2K H2K 0.9500 .
C3K C4K 1.379(3) .
C3K H3K 0.9500 .
C4K C5K 1.382(3) .
C4K H4K 0.9500 .
C5K C6K 1.395(3) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C1L C2L 1.3900 .
C1L C6L 1.3900 .
C2L C3L 1.3900 .
C2L H2L 0.9500 .
C3L C4L 1.3900 .
C3L H3L 0.9500 .
C4L C5L 1.3900 .
C4L H4L 0.9500 .
C5L C6L 1.3900 .
C5L H5L 0.9500 .
C6L H6L 0.9500 .
C1Y C2Y 1.3900 .
C1Y C6Y 1.3900 .
C2Y C3Y 1.3900 .
C2Y H2Y 0.9500 .
C3Y C4Y 1.3900 .
C3Y H3Y 0.9500 .
C4Y C5Y 1.3900 .
C4Y H4Y 0.9500 .
C5Y C6Y 1.3900 .
C5Y H5Y 0.9500 .
C6Y H6Y 0.9500 .
O11 C11 1.4431 .
O11 C41 1.450(2) .
C11 C21 1.528(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C21 C31 1.516(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C31 C41 1.509(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O12 C42 1.446(2) .
O12 C12 1.457(2) .
C12 C62 1.448(12) .
C12 C22 1.543(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C22 C32 1.529(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C32 C42 1.458(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C62 C72 1.561(19) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
O13 C43 1.437(6) .
O13 C13 1.448(6) .
C13 C23 1.531(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C23 C33 1.516(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C33 C43 1.496(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O53 C53 1.429(9) .
O53 C83 1.430(9) .
C53 C63 1.528(8) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C63 C73 1.524(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C73 C83 1.500(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
O14 C14 1.378(11) .
O14 C44 1.452(11) .
C14 C24 1.493(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C24 C34 1.597(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C34 C44 1.532(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O54 C54 1.376(9) .
O54 C84 1.440(11) .
C54 C64 1.595(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C64 C74 1.434(9) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C74 C84 1.391(9) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O15 C45 1.421(5) .
O15 C15 1.466(6) .
C15 C25 1.512(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C25 C35 1.543(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C35 C45 1.500(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
O55 C55 1.420(6) .
O55 C85 1.454(6) .
C55 C65 1.510(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C65 C75 1.516(6) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C75 C85 1.516(7) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
O16 C46 1.399(5) .
O16 C16 1.406(4) .
C16 C26 1.525(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C26 C36 1.540(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C36 C46 1.516(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C56 C66 1.500(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C66 C76 1.500(10) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C76 C86 1.510(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
O57 C57 1.401(8) .
O57 C87 1.407(8) .
C57 C67 1.502(9) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C67 C77 1.506(9) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C77 C87 1.499(9) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
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_site_symmetry_A
C3D H3D O13 0.95 2.63 3.434(14) 142.4 3_656
C5L H5L O57 0.95 2.54 3.375(9) 146.3 2_554
C4Z H4Z O55 0.95 2.64 3.491(5) 148.7 3_656
C32 H32A O57 0.99 2.49 3.228(8) 131.1 3_556
C63 H63B O57 0.99 2.73 3.582(11) 144.1 1_655
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1A C1 C2 C1A -131.05(14) . . . .
O2A C1 C2 C1A 48.96(17) . . . .
O1A C1 C2 C1C -10.49(19) . . . .
O2A C1 C2 C1C 169.53(13) . . . .
O1A C1 C2 C1B 107.54(16) . . . .
O2A C1 C2 C1B -72.45(17) . . . .
C1C C2 C1A C6A 111.71(18) . . . .
C1B C2 C1A C6A -9.2(2) . . . .
C1 C2 C1A C6A -128.13(17) . . . .
C1C C2 C1A C2A -67.24(19) . . . .
C1B C2 C1A C2A 171.83(15) . . . .
C1 C2 C1A C2A 52.91(19) . . . .
C6A C1A C2A C3A -1.1(3) . . . .
C2 C1A C2A C3A 177.96(16) . . . .
C1A C2A C3A C4A 0.8(3) . . . .
C2A C3A C4A C5A -0.2(3) . . . .
C3A C4A C5A C6A -0.1(3) . . . .
C2A C1A C6A C5A 0.7(3) . . . .
C2 C1A C6A C5A -178.26(16) . . . .
C4A C5A C6A C1A -0.1(3) . . . .
C1A C2 C1B C2B -107.08(18) . . . .
C1C C2 C1B C2B 129.68(17) . . . .
C1 C2 C1B C2B 9.5(2) . . . .
C1A C2 C1B C6B 75.24(19) . . . .
C1C C2 C1B C6B -47.99(19) . . . .
C1 C2 C1B C6B -168.17(15) . . . .
C6B C1B C2B C3B -0.8(3) . . . .
C2 C1B C2B C3B -178.48(16) . . . .
C1B C2B C3B C4B 0.2(3) . . . .
C2B C3B C4B C5B 0.2(3) . . . .
C3B C4B C5B C6B 0.2(3) . . . .
C4B C5B C6B C1B -0.9(3) . . . .
C2B C1B C6B C5B 1.1(3) . . . .
C2 C1B C6B C5B 178.96(15) . . . .
C1A C2 C1C C6C -179.95(15) . . . .
C1B C2 C1C C6C -55.82(19) . . . .
C1 C2 C1C C6C 63.29(19) . . . .
C1A C2 C1C C2C -2.0(2) . . . .
C1B C2 C1C C2C 122.13(16) . . . .
C1 C2 C1C C2C -118.76(17) . . . .
C6C C1C C2C C3C -2.8(2) . . . .
C2 C1C C2C C3C 179.19(16) . . . .
C1C C2C C3C C4C 0.4(3) . . . .
C2C C3C C4C C5C 2.1(3) . . . .
C3C C4C C5C C6C -2.0(3) . . . .
C4C C5C C6C C1C -0.5(3) . . . .
C2C C1C C6C C5C 2.9(3) . . . .
C2 C1C C6C C5C -179.05(15) . . . .
O1B C3 C4 C1Z -121.5(2) . . . .
O2B C3 C4 C1Z 57.6(3) . . . .
O1B C3 C4 C1E -5.7(2) . . . .
O2B C3 C4 C1E 173.38(14) . . . .
O1B C3 C4 C1F 111.32(17) . . . .
O2B C3 C4 C1F -69.62(19) . . . .
O1B C3 C4 C1D -130.1(2) . . . .
O2B C3 C4 C1D 49.0(2) . . . .
C3 C4 C1D C2D 61.10(19) . . . .
C3 C4 C1D C6D -117.0(4) . . . .
C6D C1D C2D C3D 0.0 . . . .
C4 C1D C2D C3D -178.3(4) . . . .
C1D C2D C3D C4D 0.0 . . . .
C2D C3D C4D C5D 0.0 . . . .
C3D C4D C5D C6D 0.0 . . . .
C4D C5D C6D C1D 0.0 . . . .
C2D C1D C6D C5D 0.0 . . . .
C4 C1D C6D C5D 178.0(4) . . . .
C3 C4 C1Z C2Z 44.3(2) . . . .
C3 C4 C1Z C6Z -138.1(3) . . . .
C6Z C1Z C2Z C3Z 0.0 . . . .
C4 C1Z C2Z C3Z 177.7(4) . . . .
C1Z C2Z C3Z C4Z 0.0 . . . .
C2Z C3Z C4Z C5Z 0.0 . . . .
C3Z C4Z C5Z C6Z 0.0 . . . .
C4Z C5Z C6Z C1Z 0.0 . . . .
C2Z C1Z C6Z C5Z 0.0 . . . .
C4 C1Z C6Z C5Z -177.7(4) . . . .
C3 C4 C1E C2E 57.4(2) . . . .
C1D C4 C1E C2E 174.8(2) . . . .
C3 C4 C1E C6E -128.63(18) . . . .
C1D C4 C1E C6E -11.2(3) . . . .
C6E C1E C2E C3E 0.6(3) . . . .
C4 C1E C2E C3E 174.87(16) . . . .
C1E C2E C3E C4E -0.8(3) . . . .
C2E C3E C4E C5E 0.5(3) . . . .
C3E C4E C5E C6E 0.0(4) . . . .
C4E C5E C6E C1E -0.2(3) . . . .
C2E C1E C6E C5E -0.1(3) . . . .
C4 C1E C6E C5E -174.24(19) . . . .
C3 C4 C1F C6F -3.1(2) . . . .
C1D C4 C1F C6F -116.2(3) . . . .
C3 C4 C1F C2F -177.31(17) . . . .
C1D C4 C1F C2F 69.5(3) . . . .
C6F C1F C2F C3F 1.2(3) . . . .
C4 C1F C2F C3F 175.77(18) . . . .
C1F C2F C3F C4F -0.7(3) . . . .
C2F C3F C4F C5F -0.1(3) . . . .
C3F C4F C5F C6F 0.3(3) . . . .
C2F C1F C6F C5F -0.9(3) . . . .
C4 C1F C6F C5F -175.21(16) . . . .
C4F C5F C6F C1F 0.1(3) . . . .
O1C C5 C6 C1I -179.86(15) . . . .
O2C C5 C6 C1I 1.4(2) . . . .
O1C C5 C6 C1G -62.9(2) . . . .
O2C C5 C6 C1G 118.41(18) . . . .
O1C C5 C6 C1H 57.5(2) . . . .
O2C C5 C6 C1H -121.23(18) . . . .
C1I C6 C1G C6G 110.1(2) . . . .
C1H C6 C1G C6G -126.63(19) . . . .
C5 C6 C1G C6G -12.5(3) . . . .
C1I C6 C1G C2G -64.7(2) . . . .
C1H C6 C1G C2G 58.6(2) . . . .
C5 C6 C1G C2G 172.69(17) . . . .
C6G C1G C2G C3G 1.3(3) . . . .
C6 C1G C2G C3G 176.47(17) . . . .
C1G C2G C3G C4G -1.2(3) . . . .
C2G C3G C4G C5G -0.1(3) . . . .
C3G C4G C5G C6G 1.2(3) . . . .
C4G C5G C6G C1G -1.0(3) . . . .
C2G C1G C6G C5G -0.3(3) . . . .
C6 C1G C6G C5G -175.15(18) . . . .
C1I C6 C1H C6H 133.05(18) . . . .
C1G C6 C1H C6H 14.3(2) . . . .
C5 C6 C1H C6H -103.51(19) . . . .
C1I C6 C1H C2H -51.7(2) . . . .
C1G C6 C1H C2H -170.38(15) . . . .
C5 C6 C1H C2H 71.8(2) . . . .
C6H C1H C2H C3H -1.6(3) . . . .
C6 C1H C2H C3H -177.11(16) . . . .
C1H C2H C3H C4H 1.1(3) . . . .
C2H C3H C4H C5H 0.0(3) . . . .
C3H C4H C5H C6H -0.6(3) . . . .
C2H C1H C6H C5H 1.0(3) . . . .
C6 C1H C6H C5H 176.32(17) . . . .
C4H C5H C6H C1H 0.1(3) . . . .
C1G C6 C1I C2I -73.3(2) . . . .
C1H C6 C1I C2I 163.39(16) . . . .
C5 C6 C1I C2I 46.2(2) . . . .
C1G C6 C1I C6I 98.56(19) . . . .
C1H C6 C1I C6I -24.8(2) . . . .
C5 C6 C1I C6I -141.92(17) . . . .
C6I C1I C2I C3I 2.6(3) . . . .
C6 C1I C2I C3I 174.76(18) . . . .
C1I C2I C3I C4I -0.6(3) . . . .
C2I C3I C4I C5I -1.5(3) . . . .
C3I C4I C5I C6I 1.5(3) . . . .
C4I C5I C6I C1I 0.5(3) . . . .
C2I C1I C6I C5I -2.5(3) . . . .
C6 C1I C6I C5I -174.56(17) . . . .
O2D C7 C8 C1K 99.94(19) . . . .
O1D C7 C8 C1K -78.91(18) . . . .
O2D C7 C8 C1J -141.51(17) . . . .
O1D C7 C8 C1J 39.6(2) . . . .
O2D C7 C8 C1Y -17.5(2) . . . .
O1D C7 C8 C1Y 163.70(18) . . . .
O2D C7 C8 C1L -22.8(3) . . . .
O1D C7 C8 C1L 158.3(2) . . . .
C1K C8 C1J C6J -10.7(2) . . . .
C1Y C8 C1J C6J 111.1(2) . . . .
C7 C8 C1J C6J -128.28(17) . . . .
C1K C8 C1J C2J 169.26(15) . . . .
C1Y C8 C1J C2J -68.9(2) . . . .
C7 C8 C1J C2J 51.7(2) . . . .
C6J C1J C2J C3J -0.7(3) . . . .
C8 C1J C2J C3J 179.37(16) . . . .
C1J C2J C3J C4J 0.7(3) . . . .
C2J C3J C4J C5J -0.4(3) . . . .
C3J C4J C5J C6J 0.1(3) . . . .
C2J C1J C6J C5J 0.4(3) . . . .
C8 C1J C6J C5J -179.70(16) . . . .
C4J C5J C6J C1J 0.0(3) . . . .
C1J C8 C1K C6K -86.8(2) . . . .
C1Y C8 C1K C6K 147.6(2) . . . .
C7 C8 C1K C6K 29.6(2) . . . .
C7 C8 C1K C2K -154.61(16) . . . .
C6K C1K C2K C3K 0.3(3) . . . .
C8 C1K C2K C3K -175.65(17) . . . .
C1K C2K C3K C4K 0.1(3) . . . .
C2K C3K C4K C5K 0.1(3) . . . .
C3K C4K C5K C6K -0.7(3) . . . .
C2K C1K C6K C5K -0.9(3) . . . .
C8 C1K C6K C5K 174.97(18) . . . .
C4K C5K C6K C1K 1.1(3) . . . .
C7 C8 C1L C2L 58.0(3) . . . .
C7 C8 C1L C6L -116.7(2) . . . .
C6L C1L C2L C3L 0.0 . . . .
C8 C1L C2L C3L -174.7(3) . . . .
C1L C2L C3L C4L 0.0 . . . .
C2L C3L C4L C5L 0.0 . . . .
C3L C4L C5L C6L 0.0 . . . .
C4L C5L C6L C1L 0.0 . . . .
C2L C1L C6L C5L 0.0 . . . .
C8 C1L C6L C5L 174.7(3) . . . .
C1K C8 C1Y C2Y -52.54(16) . . . .
C1J C8 C1Y C2Y -175.47(14) . . . .
C7 C8 C1Y C2Y 65.20(18) . . . .
C7 C8 C1Y C6Y -114.02(19) . . . .
C6Y C1Y C2Y C3Y 0.0 . . . .
C8 C1Y C2Y C3Y -179.25(11) . . . .
C1Y C2Y C3Y C4Y 0.0 . . . .
C2Y C3Y C4Y C5Y 0.0 . . . .
C3Y C4Y C5Y C6Y 0.0 . . . .
C4Y C5Y C6Y C1Y 0.0 . . . .
C2Y C1Y C6Y C5Y 0.0 . . . .
C8 C1Y C6Y C5Y 179.19(12) . . . .
C41 O11 C11 C21 -15.64(12) . . . .
O11 C11 C21 C31 -8.59(16) . . . .
C11 C21 C31 C41 28.15(19) . . . .
C11 O11 C41 C31 33.83(14) . . . .
C21 C31 C41 O11 -37.85(18) . . . .
C42 O12 C12 C62 17.8(5) . . . .
C42 O12 C12 C22 -5.5(2) . . . .
C62 C12 C22 C32 -93.6(13) . . . .
O12 C12 C22 C32 27.5(4) . . . .
C12 C22 C32 C42 -38.5(4) . . . .
C12 O12 C42 C32 -20.0(2) . . . .
C22 C32 C42 O12 36.1(3) . . . .
O12 C12 C62 C72 -34.6(10) . . . .
C22 C12 C62 C72 32.1(12) . . . .
C43 O13 C13 C23 36.6(10) . . . .
O13 C13 C23 C33 -12.9(7) . . . .
C13 C23 C33 C43 -14.4(5) . . . .
C13 O13 C43 C33 -45.7(9) . . . .
C23 C33 C43 O13 36.9(7) . . . .
C83 O53 C53 C63 29.9(18) . . . .
O53 C53 C63 C73 -5.4(13) . . . .
C53 C63 C73 C83 -19.3(8) . . . .
C53 O53 C83 C73 -42.2(17) . . . .
C63 C73 C83 O53 37.3(12) . . . .
C44 O14 C14 C24 -23.9(18) . . . .
O14 C14 C24 C34 1.5(13) . . . .
C14 C24 C34 C44 19.5(8) . . . .
C14 O14 C44 C34 35.1(16) . . . .
C24 C34 C44 O14 -32.2(12) . . . .
C84 O54 C54 C64 34.9(14) . . . .
O54 C54 C64 C74 -19.8(12) . . . .
C54 C64 C74 C84 -6.9(10) . . . .
C64 C74 C84 O54 33.2(13) . . . .
C54 O54 C84 C74 -47.3(16) . . . .
C45 O15 C15 C25 -0.7(6) . . . .
O15 C15 C25 C35 -23.5(5) . . . .
C15 C25 C35 C45 37.6(4) . . . .
C15 O15 C45 C35 25.6(5) . . . .
C25 C35 C45 O15 -39.3(4) . . . .
C85 O55 C55 C65 -18.2(5) . . . .
O55 C55 C65 C75 35.4(5) . . . .
C55 C65 C75 C85 -38.7(5) . . . .
C55 O55 C85 C75 -6.8(5) . . . .
C65 C75 C85 O55 28.7(6) . . . .
C46 O16 C16 C26 -24.2(7) . . . .
O16 C16 C26 C36 32.1(10) . . . .
C16 C26 C36 C46 -29.0(10) . . . .
C16 O16 C46 C36 4.8(6) . . . .
C26 C36 C46 O16 16.3(9) . . . .
C56 C66 C76 C86 26(2) . . . .
C87 O57 C57 C67 -38.7(14) . . . .
O57 C57 C67 C77 22.5(18) . . . .
C57 C67 C77 C87 2.2(17) . . . .
C57 O57 C87 C77 40.0(13) . . . .
C67 C77 C87 O57 -26.2(16) . . . .
