#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309688.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_4309688
loop_
_publ_author_name
'Rohith P. John'
'Kyungjae Lee'
'Beom Jin Kim'
'Byoung Jin Suh'
'Hackjune Rhee'
'Myoung Soo Lah'
_publ_section_title
;
Modulation of the Ring Size and Nuclearity of Metallamacrocycles via the
Steric Effect of Ligands: Preparation and Characterization of 18-Membered
Hexanuclear, 24-Membered Octanuclear, and 30-Membered Decanuclear Manganese
Metalladiazamacrocycles with α- and β-Branched N-Acylsalicylhydrazides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7109
_journal_page_last               7121
_journal_paper_doi               10.1021/ic050891h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C242 H387 Mn16 N32 O87.5 S32'
_chemical_formula_weight         7049.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.366(8)
_cell_angle_beta                 100.792(9)
_cell_angle_gamma                110.964(8)
_cell_formula_units_Z            2
_cell_length_a                   20.185(8)
_cell_length_b                   23.590(10)
_cell_length_c                   36.387(15)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.26
_cell_volume                     15815(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.2445
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            97475
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.5053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             7350
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3115
_refine_ls_number_reflns         71393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.1193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+61.1935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                29889
_reflns_number_total             71393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050891hc1_5.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C242 H387 Mn16 N32 O87.50 S32'
_cod_database_code               4309688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Mn1A Mn 0.61043(7) 0.03596(6) 0.71086(4) 0.0188(3) Uani 1 1 d . . .
S1A S 0.53520(17) -0.10604(14) 0.66730(10) 0.0501(9) Uani 1 1 d . . .
O1A O 0.6063(3) 0.0670(3) 0.66345(17) 0.0239(15) Uani 1 1 d . . .
O2A O 0.3891(3) -0.0190(3) 0.67526(16) 0.0232(15) Uani 1 1 d . . .
O3A O 0.5974(3) 0.0005(3) 0.75725(18) 0.0268(16) Uani 1 1 d . . .
O4A O 0.6040(4) -0.0525(3) 0.6836(2) 0.0394(19) Uani 1 1 d . . .
N1A N 0.5072(4) 0.0126(3) 0.7047(2) 0.0180(17) Uani 1 1 d . . .
N2A N 0.4785(4) -0.0162(4) 0.7356(2) 0.0237(19) Uani 1 1 d . . .
C1A C 0.5488(5) 0.0617(4) 0.6373(3) 0.023(2) Uani 1 1 d . . .
C2A C 0.4773(5) 0.0353(4) 0.6414(3) 0.020(2) Uani 1 1 d . . .
C3A C 0.4217(5) 0.0351(5) 0.6122(2) 0.025(2) Uani 1 1 d . . .
H3A H 0.3730 0.0176 0.6154 0.030 Uiso 1 1 calc R . .
C4A C 0.4344(6) 0.0590(5) 0.5791(3) 0.030(2) Uani 1 1 d . . .
H4A H 0.3956 0.0583 0.5596 0.036 Uiso 1 1 calc R . .
C5A C 0.5062(6) 0.0844(5) 0.5752(3) 0.035(3) Uani 1 1 d . . .
H5A H 0.5166 0.1009 0.5524 0.043 Uiso 1 1 calc R . .
C6A C 0.5624(5) 0.0860(4) 0.6038(3) 0.024(2) Uani 1 1 d . . .
H6A H 0.6110 0.1039 0.6007 0.029 Uiso 1 1 calc R . .
C7A C 0.4555(5) 0.0077(4) 0.6758(2) 0.019(2) Uani 1 1 d . . .
C8A C 0.5311(5) -0.0206(4) 0.7608(2) 0.020(2) Uani 1 1 d . . .
C9A C 0.5129(6) -0.0506(5) 0.7956(3) 0.032(2) Uiso 1 1 d . . .
H9A H 0.4598 -0.0757 0.7898 0.038 Uiso 1 1 calc R . .
C10A C 0.5511(11) -0.0923(10) 0.8063(6) 0.124(7) Uiso 1 1 d . . .
H10A H 0.5966 -0.0790 0.7974 0.185 Uiso 1 1 calc R . .
H10B H 0.5205 -0.1337 0.7949 0.185 Uiso 1 1 calc R . .
H10C H 0.5615 -0.0920 0.8337 0.185 Uiso 1 1 calc R . .
C11A C 0.5257(12) -0.0078(11) 0.8261(6) 0.147(9) Uiso 1 1 d . . .
H11A H 0.5131 0.0266 0.8170 0.221 Uiso 1 1 calc R . .
H11B H 0.5771 0.0070 0.8386 0.221 Uiso 1 1 calc R . .
H11C H 0.4959 -0.0271 0.8441 0.221 Uiso 1 1 calc R . .
C12A C 0.5578(8) -0.1413(7) 0.6294(4) 0.065(4) Uiso 1 1 d . . .
C13A C 0.5315(9) -0.1623(8) 0.6984(5) 0.089(5) Uiso 1 1 d . . .
Mn2B Mn 0.35738(8) -0.05102(7) 0.72146(4) 0.0221(3) Uani 1 1 d . A .
S11B S 0.1783(3) -0.07673(19) 0.69410(15) 0.0307(11) Uani 0.70 1 d P A 1
S12B S 0.1808(7) -0.1143(10) 0.6919(4) 0.087(6) Uani 0.30 1 d P A 2
O1B O 0.3572(4) -0.1292(3) 0.7133(2) 0.0344(18) Uani 1 1 d . . .
O2B O 0.2714(3) -0.1293(3) 0.81124(16) 0.0217(14) Uani 1 1 d . A .
O3B O 0.3514(4) 0.0239(3) 0.73764(17) 0.0272(16) Uani 1 1 d . A .
O4B O 0.2469(4) -0.0822(4) 0.6863(2) 0.042(2) Uani 1 1 d . . .
N1B N 0.3236(4) -0.0720(4) 0.7680(2) 0.0207(17) Uani 1 1 d . . .
N2B N 0.3107(4) -0.0243(3) 0.7868(2) 0.0224(18) Uani 1 1 d . A .
C1B C 0.3377(5) -0.1763(5) 0.7319(3) 0.026(2) Uani 1 1 d . A .
C2B C 0.3101(5) -0.1765(4) 0.7653(3) 0.027(2) Uani 1 1 d . . .
C3B C 0.2924(8) -0.2292(6) 0.7827(3) 0.061(4) Uani 1 1 d . A .
H3B H 0.2731 -0.2305 0.8047 0.074 Uiso 1 1 calc R . .
C4B C 0.3017(11) -0.2800(7) 0.7694(4) 0.093(6) Uani 1 1 d . . .
H4B H 0.2899 -0.3155 0.7825 0.111 Uiso 1 1 calc R A .
C5B C 0.3280(10) -0.2798(6) 0.7373(4) 0.079(5) Uani 1 1 d . A .
H5B H 0.3324 -0.3156 0.7272 0.095 Uiso 1 1 calc R . .
C6B C 0.3473(7) -0.2284(5) 0.7202(3) 0.048(3) Uani 1 1 d . . .
H6B H 0.3687 -0.2277 0.6990 0.057 Uiso 1 1 calc R A .
C7B C 0.3012(5) -0.1234(4) 0.7822(2) 0.022(2) Uani 1 1 d . A .
C8B C 0.3264(5) 0.0231(4) 0.7681(3) 0.025(2) Uani 1 1 d . . .
C9B C 0.3153(6) 0.0784(5) 0.7822(3) 0.034(3) Uiso 1 1 d . A .
H9B H 0.2777 0.0654 0.7978 0.041 Uiso 1 1 calc R . .
C10B C 0.2884(11) 0.1061(10) 0.7499(6) 0.122(7) Uiso 1 1 d . . .
H10D H 0.2965 0.0897 0.7269 0.183 Uiso 1 1 calc R A .
H10E H 0.3143 0.1504 0.7536 0.183 Uiso 1 1 calc R . .
H10F H 0.2364 0.0968 0.7477 0.183 Uiso 1 1 calc R . .
C11B C 0.3863(11) 0.1194(10) 0.8071(6) 0.130(8) Uiso 1 1 d . . .
H11D H 0.4101 0.0944 0.8209 0.194 Uiso 1 1 calc R A .
H11E H 0.3769 0.1459 0.8249 0.194 Uiso 1 1 calc R . .
H11F H 0.4180 0.1446 0.7915 0.194 Uiso 1 1 calc R . .
C12B C 0.1417(9) -0.1364(8) 0.7226(5) 0.080(5) Uiso 1 1 d . . .
C13B C 0.1122(7) -0.1131(6) 0.6509(4) 0.054(3) Uiso 1 1 d . . .
Mn3C Mn 0.26371(8) -0.05771(7) 0.83760(4) 0.0207(3) Uani 1 1 d . . .
S1C S 0.14091(15) -0.12127(12) 0.88546(8) 0.0354(7) Uani 1 1 d . . .
O1C O 0.1729(3) -0.0654(3) 0.81008(17) 0.0252(15) Uani 1 1 d . A .
O2C O 0.2299(3) 0.0805(3) 0.89400(17) 0.0247(15) Uani 1 1 d . A .
O3C O 0.3542(3) -0.0408(3) 0.87267(17) 0.0259(16) Uani 1 1 d . A .
O4C O 0.2109(4) -0.1210(3) 0.87680(19) 0.0329(17) Uani 1 1 d . A .
N1C N 0.2663(4) 0.0116(4) 0.86847(19) 0.0201(17) Uani 1 1 d . A .
N2C N 0.3245(4) 0.0313(4) 0.9007(2) 0.0241(18) Uani 1 1 d . . .
C1C C 0.1346(5) -0.0305(4) 0.8116(2) 0.021(2) Uani 1 1 d . . .
C2C C 0.1551(5) 0.0210(4) 0.8386(2) 0.023(2) Uani 1 1 d . A .
C3C C 0.1094(6) 0.0539(5) 0.8374(3) 0.036(3) Uani 1 1 d . . .
H3C H 0.1224 0.0875 0.8557 0.043 Uiso 1 1 calc R A .
C4C C 0.0477(6) 0.0397(5) 0.8113(3) 0.039(3) Uani 1 1 d . A .
H4C H 0.0185 0.0637 0.8106 0.046 Uiso 1 1 calc R . .
C5C C 0.0278(6) -0.0105(6) 0.7855(3) 0.040(3) Uani 1 1 d . . .
H5C H -0.0158 -0.0212 0.7669 0.049 Uiso 1 1 calc R A .
C6C C 0.0692(6) -0.0447(5) 0.7862(3) 0.036(3) Uani 1 1 d . A .
H6C H 0.0530 -0.0797 0.7686 0.043 Uiso 1 1 calc R . .
C7C C 0.2195(5) 0.0380(4) 0.8689(3) 0.023(2) Uani 1 1 d . . .
C8C C 0.3659(5) 0.0008(4) 0.8998(2) 0.022(2) Uani 1 1 d . A .
C9C C 0.4281(5) 0.0115(5) 0.9330(3) 0.025(2) Uiso 1 1 d . . .
H9C H 0.4431 0.0541 0.9449 0.029 Uiso 1 1 calc R A .
C10C C 0.4002(6) -0.0322(5) 0.9615(3) 0.043(3) Uiso 1 1 d . A .
H10G H 0.3587 -0.0258 0.9685 0.064 Uiso 1 1 calc R . .
H10H H 0.4389 -0.0247 0.9839 0.064 Uiso 1 1 calc R . .
H10I H 0.3852 -0.0743 0.9504 0.064 Uiso 1 1 calc R . .
C11C C 0.4924(6) 0.0045(5) 0.9221(3) 0.040(3) Uiso 1 1 d . A .
H11G H 0.4776 -0.0352 0.9077 0.059 Uiso 1 1 calc R . .
H11H H 0.5287 0.0072 0.9448 0.059 Uiso 1 1 calc R . .
H11I H 0.5132 0.0370 0.9067 0.059 Uiso 1 1 calc R . .
C12C C 0.1651(6) -0.0810(6) 0.9308(3) 0.044(3) Uiso 1 1 d . A .
C13C C 0.0973(7) -0.1954(6) 0.8989(4) 0.054(3) Uiso 1 1 d . A .
Mn4D Mn 0.31253(8) 0.10635(7) 0.93629(4) 0.0218(3) Uani 1 1 d . A .
S1D S 0.26545(16) 0.22655(14) 0.93386(8) 0.0388(7) Uani 1 1 d . A .
O1D O 0.2657(3) 0.0535(3) 0.96837(17) 0.0279(16) Uani 1 1 d . . .
O2D O 0.4731(3) 0.1597(3) 1.03393(16) 0.0233(15) Uani 1 1 d . A .
O3D O 0.3744(3) 0.1648(3) 0.91005(17) 0.0229(15) Uani 1 1 d . . .
O4D O 0.2679(4) 0.1727(3) 0.95469(19) 0.0359(18) Uani 1 1 d . . .
N1D N 0.3985(4) 0.1396(3) 0.97598(19) 0.0172(16) Uani 1 1 d . . .
N2D N 0.4551(4) 0.1881(3) 0.9657(2) 0.0234(18) Uani 1 1 d . A .
C1D C 0.2884(5) 0.0485(4) 1.0041(3) 0.028(2) Uani 1 1 d . A .
C2D C 0.3566(5) 0.0813(4) 1.0256(3) 0.021(2) Uani 1 1 d . . .
C3D C 0.3741(6) 0.0711(5) 1.0630(3) 0.038(3) Uani 1 1 d . A .
H3D H 0.4216 0.0927 1.0773 0.046 Uiso 1 1 calc R . .
C4D C 0.3235(7) 0.0301(6) 1.0794(3) 0.055(4) Uani 1 1 d . . .
H4D H 0.3358 0.0231 1.1050 0.067 Uiso 1 1 calc R A .
C5D C 0.2550(6) -0.0008(5) 1.0585(3) 0.039(3) Uani 1 1 d . A .
H5D H 0.2192 -0.0280 1.0700 0.047 Uiso 1 1 calc R . .
C6D C 0.2372(6) 0.0070(5) 1.0213(3) 0.031(2) Uani 1 1 d . . .
H6D H 0.1899 -0.0157 1.0071 0.037 Uiso 1 1 calc R A .
C7D C 0.4124(5) 0.1288(4) 1.0115(2) 0.020(2) Uani 1 1 d . A .
C8D C 0.4386(5) 0.1953(4) 0.9311(2) 0.023(2) Uani 1 1 d . A .
C9D C 0.4943(5) 0.2396(5) 0.9126(3) 0.029(2) Uiso 1 1 d . . .
H9D H 0.5288 0.2725 0.9323 0.035 Uiso 1 1 calc R A .
C10D C 0.4598(6) 0.2692(5) 0.8819(3) 0.038(3) Uiso 1 1 d . A .
H10J H 0.4295 0.2382 0.8611 0.056 Uiso 1 1 calc R . .
H10K H 0.4980 0.3008 0.8727 0.056 Uiso 1 1 calc R . .
H10L H 0.4298 0.2876 0.8921 0.056 Uiso 1 1 calc R . .
C11D C 0.5368(7) 0.2050(6) 0.8980(4) 0.056(4) Uiso 1 1 d . A .
H11J H 0.5571 0.1862 0.9186 0.084 Uiso 1 1 calc R . .
H11K H 0.5763 0.2335 0.8879 0.084 Uiso 1 1 calc R . .
H11L H 0.5043 0.1733 0.8781 0.084 Uiso 1 1 calc R . .
C12D C 0.3328(7) 0.2919(6) 0.9625(4) 0.056(4) Uiso 1 1 d . . .
C13D C 0.1862(8) 0.2390(7) 0.9419(4) 0.062(4) Uiso 1 1 d . . .
Mn5E Mn 0.54119(7) 0.23153(6) 1.01679(4) 0.0208(3) Uani 1 1 d . . .
S1E S 0.63161(18) 0.19407(13) 1.08970(8) 0.0421(7) Uani 1 1 d . . .
O1E O 0.4960(3) 0.2824(3) 1.03016(19) 0.0295(16) Uani 1 1 d . A .
O2E O 0.6846(3) 0.3967(3) 0.99530(17) 0.0235(15) Uani 1 1 d . A .
O3E O 0.5997(3) 0.1903(3) 1.00179(19) 0.0282(16) Uani 1 1 d . A .
O4E O 0.6112(4) 0.2465(3) 1.07521(18) 0.0301(16) Uani 1 1 d . A .
N1E N 0.6148(4) 0.2987(3) 1.0008(2) 0.0196(17) Uani 1 1 d . A .
N2E N 0.6684(4) 0.2830(3) 0.9876(2) 0.0205(17) Uani 1 1 d . . .
C1E C 0.5160(5) 0.3423(4) 1.0299(3) 0.026(2) Uani 1 1 d . . .
C2E C 0.5776(5) 0.3799(4) 1.0184(2) 0.019(2) Uani 1 1 d . A .
C3E C 0.5940(6) 0.4422(5) 1.0209(3) 0.033(3) Uani 1 1 d . . .
H3E H 0.6371 0.4677 1.0138 0.039 Uiso 1 1 calc R A .
C4E C 0.5508(6) 0.4686(5) 1.0332(3) 0.036(3) Uani 1 1 d . A .
H4E H 0.5629 0.5115 1.0337 0.044 Uiso 1 1 calc R . .
C5E C 0.4896(6) 0.4324(5) 1.0448(3) 0.038(3) Uani 1 1 d . . .
H5E H 0.4597 0.4500 1.0541 0.046 Uiso 1 1 calc R A .
C6E C 0.4722(5) 0.3695(5) 1.0427(3) 0.033(3) Uani 1 1 d . A .
H6E H 0.4293 0.3444 1.0502 0.039 Uiso 1 1 calc R . .
C7E C 0.6287(5) 0.3572(4) 1.0043(2) 0.020(2) Uani 1 1 d . . .
C8E C 0.6555(5) 0.2257(4) 0.9896(2) 0.024(2) Uani 1 1 d . A .
C9E C 0.7077(5) 0.1981(5) 0.9798(3) 0.030(2) Uiso 1 1 d . . .
H9E H 0.7372 0.2245 0.9630 0.036 Uiso 1 1 calc R A .
C10E C 0.7578(6) 0.1964(6) 1.0164(3) 0.044(3) Uiso 1 1 d . A .
H10M H 0.7808 0.2374 1.0297 0.065 Uiso 1 1 calc R . .
H10N H 0.7952 0.1822 1.0108 0.065 Uiso 1 1 calc R . .
H10O H 0.7294 0.1685 1.0321 0.065 Uiso 1 1 calc R . .
C11E C 0.6686(6) 0.1344(5) 0.9602(3) 0.036(3) Uiso 1 1 d . A .
H11M H 0.6366 0.1094 0.9756 0.054 Uiso 1 1 calc R . .
H11N H 0.7041 0.1165 0.9566 0.054 Uiso 1 1 calc R . .
H11O H 0.6397 0.1361 0.9357 0.054 Uiso 1 1 calc R . .
C12E C 0.7234(7) 0.2268(6) 1.1156(3) 0.048(3) Uiso 1 1 d . A .
C13E C 0.5865(8) 0.1717(7) 1.1279(4) 0.061(4) Uiso 1 1 d . A .
Mn6F Mn 0.75571(8) 0.37148(7) 0.97796(4) 0.0227(3) Uani 1 1 d . A .
S1F S 0.89633(17) 0.49494(15) 0.98876(9) 0.0543(9) Uani 1 1 d . A .
O1F O 0.8097(4) 0.3730(3) 1.02648(18) 0.0297(17) Uani 1 1 d . . .
O2F O 0.9193(4) 0.3232(3) 0.94963(17) 0.0277(16) Uani 1 1 d . A .
O3F O 0.7150(3) 0.3704(3) 0.92590(17) 0.0273(16) Uani 1 1 d . . .
O4F O 0.8156(4) 0.4701(3) 0.9777(2) 0.0408(19) Uani 1 1 d . . .
N1F N 0.8233(4) 0.3483(4) 0.9555(2) 0.0248(19) Uani 1 1 d . . .
N2F N 0.8121(4) 0.3503(4) 0.9155(2) 0.0222(18) Uani 1 1 d . A .
C1F C 0.8663(5) 0.3564(4) 1.0367(3) 0.026(2) Uani 1 1 d . A .
C2F C 0.9013(5) 0.3378(4) 1.0112(3) 0.023(2) Uani 1 1 d . . .
C3F C 0.9593(5) 0.3204(4) 1.0250(3) 0.028(2) Uani 1 1 d . A .
H3F H 0.9825 0.3078 1.0078 0.034 Uiso 1 1 calc R . .
C4F C 0.9843(5) 0.3207(5) 1.0630(3) 0.028(2) Uani 1 1 d . . .
H4F H 1.0231 0.3075 1.0719 0.034 Uiso 1 1 calc R A .
C5F C 0.9511(5) 0.3409(5) 1.0879(3) 0.029(2) Uani 1 1 d . A .
H5F H 0.9692 0.3435 1.1141 0.035 Uiso 1 1 calc R . .
C6F C 0.8933(5) 0.3571(4) 1.0754(3) 0.026(2) Uani 1 1 d . . .
H6F H 0.8707 0.3692 1.0931 0.032 Uiso 1 1 calc R A .
C7F C 0.8802(5) 0.3356(4) 0.9702(2) 0.020(2) Uiso 1 1 d . A .
C8F C 0.7550(5) 0.3632(4) 0.9036(3) 0.023(2) Uani 1 1 d . A .
C9F C 0.7362(5) 0.3739(5) 0.8631(3) 0.027(2) Uiso 1 1 d . . .
H9F H 0.7610 0.3547 0.8482 0.032 Uiso 1 1 calc R A .
C10F C 0.7644(6) 0.4410(5) 0.8597(3) 0.039(3) Uiso 1 1 d . A .
H10P H 0.7470 0.4616 0.8773 0.058 Uiso 1 1 calc R . .
H10Q H 0.7471 0.4486 0.8339 0.058 Uiso 1 1 calc R . .
H10R H 0.8176 0.4569 0.8655 0.058 Uiso 1 1 calc R . .
C11F C 0.6544(6) 0.3450(5) 0.8472(3) 0.040(3) Uiso 1 1 d . A .
H11P H 0.6290 0.3622 0.8620 0.061 Uiso 1 1 calc R . .
H11Q H 0.6380 0.3008 0.8486 0.061 Uiso 1 1 calc R . .
H11R H 0.6439 0.3534 0.8210 0.061 Uiso 1 1 calc R . .
C12F C 0.9270(7) 0.5196(6) 0.9469(4) 0.055(4) Uiso 1 1 d . . .
C13F C 0.9150(9) 0.5679(8) 1.0137(5) 0.080(5) Uiso 1 1 d . . .
Mn7G Mn 0.89408(8) 0.31768(7) 0.89474(4) 0.0232(3) Uani 1 1 d . . .
S1G S 1.03337(16) 0.26846(14) 0.87747(8) 0.0383(7) Uani 1 1 d . . .
O1G O 0.9565(4) 0.3949(3) 0.88958(17) 0.0295(17) Uani 1 1 d . A .
O2G O 0.8441(3) 0.3206(3) 0.77949(16) 0.0204(14) Uani 1 1 d . A .
O3G O 0.8271(4) 0.2359(3) 0.89020(17) 0.0285(16) Uani 1 1 d . A .
O4G O 0.9834(5) 0.2825(4) 0.8983(2) 0.057(3) Uani 1 1 d . A .
N1G N 0.8596(4) 0.3038(3) 0.8407(2) 0.0207(17) Uani 1 1 d . A .
N2G N 0.8128(4) 0.2437(3) 0.8278(2) 0.0231(18) Uani 1 1 d . . .
C1G C 0.9539(5) 0.4280(5) 0.8616(3) 0.026(2) Uani 1 1 d . . .
C2G C 0.9139(5) 0.4051(4) 0.8244(2) 0.0163(19) Uani 1 1 d . A .
C3G C 0.9125(5) 0.4435(4) 0.7971(3) 0.020(2) Uani 1 1 d . . .
H3G H 0.8840 0.4273 0.7727 0.024 Uiso 1 1 calc R A .
C4G C 0.9512(5) 0.5050(4) 0.8041(3) 0.030(2) Uani 1 1 d . A .
H4G H 0.9492 0.5314 0.7850 0.036 Uiso 1 1 calc R . .
C5G C 0.9931(6) 0.5278(5) 0.8397(3) 0.035(3) Uani 1 1 d . . .
H5G H 1.0214 0.5702 0.8447 0.041 Uiso 1 1 calc R A .
C6G C 0.9945(5) 0.4906(5) 0.8675(3) 0.032(3) Uani 1 1 d . A .
H6G H 1.0239 0.5077 0.8917 0.039 Uiso 1 1 calc R . .
C7G C 0.8712(5) 0.3404(4) 0.8141(2) 0.0145(18) Uani 1 1 d . . .
C8G C 0.7986(5) 0.2126(4) 0.8559(3) 0.025(2) Uani 1 1 d . A .
C9G C 0.7405(6) 0.1510(6) 0.8485(3) 0.046(3) Uiso 1 1 d . . .
H9G H 0.7323 0.1353 0.8216 0.055 Uiso 1 1 calc R A .
C10G C 0.7622(8) 0.1066(7) 0.8744(4) 0.073(4) Uiso 1 1 d . A .
H10S H 0.8112 0.1092 0.8730 0.109 Uiso 1 1 calc R . .
H10T H 0.7278 0.0648 0.8663 0.109 Uiso 1 1 calc R . .
H10U H 0.7614 0.1177 0.9004 0.109 Uiso 1 1 calc R . .
C11G C 0.6720(8) 0.1571(8) 0.8560(5) 0.084(5) Uiso 1 1 d . A .
H11S H 0.6803 0.1732 0.8822 0.127 Uiso 1 1 calc R . .
H11T H 0.6326 0.1170 0.8513 0.127 Uiso 1 1 calc R . .
H11U H 0.6588 0.1851 0.8393 0.127 Uiso 1 1 calc R . .
C12G C 1.0312(7) 0.3057(6) 0.8355(3) 0.049(3) Uiso 1 1 d . A .
C13G C 0.9859(8) 0.1929(7) 0.8556(4) 0.063(4) Uiso 1 1 d . A .
Mn8H Mn 0.79641(7) 0.23191(6) 0.76443(4) 0.0191(3) Uani 1 1 d . A .
S1H S 0.80324(17) 0.31147(13) 0.68852(8) 0.0368(7) Uani 1 1 d . A .
O1H O 0.8819(3) 0.2162(3) 0.76960(18) 0.0259(15) Uani 1 1 d . . .
O2H O 0.7141(3) 0.0525(3) 0.71959(17) 0.0220(14) Uani 1 1 d . . .
O3H O 0.6988(3) 0.2315(3) 0.75770(19) 0.0282(16) Uani 1 1 d . . .
O4H O 0.8083(4) 0.2555(3) 0.70566(18) 0.0303(16) Uani 1 1 d . . .
N1H N 0.7404(4) 0.1473(3) 0.74641(19) 0.0160(16) Uani 1 1 d . . .
N2H N 0.6653(4) 0.1309(3) 0.7413(2) 0.0191(17) Uani 1 1 d . A .
C1H C 0.8932(4) 0.1697(4) 0.7551(2) 0.0165(19) Uani 1 1 d . A .
C2H C 0.8375(5) 0.1147(4) 0.7376(3) 0.021(2) Uani 1 1 d . . .
C3H C 0.8556(5) 0.0684(4) 0.7227(3) 0.026(2) Uani 1 1 d . A .
H3H H 0.8181 0.0319 0.7106 0.031 Uiso 1 1 calc R . .
C4H C 0.9264(5) 0.0748(5) 0.7253(3) 0.031(2) Uani 1 1 d . . .
H4H H 0.9382 0.0430 0.7152 0.037 Uiso 1 1 calc R A .
C5H C 0.9810(5) 0.1286(5) 0.7430(3) 0.024(2) Uani 1 1 d . A .
H5H H 1.0305 0.1333 0.7455 0.029 Uiso 1 1 calc R . .
C6H C 0.9641(5) 0.1738(4) 0.7565(2) 0.022(2) Uani 1 1 d . . .
H6H H 1.0025 0.2105 0.7676 0.027 Uiso 1 1 calc R A .
C7H C 0.7612(5) 0.1043(4) 0.7345(2) 0.019(2) Uani 1 1 d . A .
C8H C 0.6495(5) 0.1783(4) 0.7481(3) 0.023(2) Uani 1 1 d . A .
C9H C 0.5711(5) 0.1702(5) 0.7440(3) 0.026(2) Uiso 1 1 d . . .
H9H H 0.5428 0.1265 0.7466 0.032 Uiso 1 1 calc R A .
C10H C 0.5595(6) 0.2101(6) 0.7738(3) 0.045(3) Uiso 1 1 d . A .
H10V H 0.5780 0.2007 0.7989 0.068 Uiso 1 1 calc R . .
H10W H 0.5076 0.2021 0.7707 0.068 Uiso 1 1 calc R . .
H10$ H 0.5855 0.2531 0.7710 0.068 Uiso 1 1 calc R . .
C11H C 0.5443(6) 0.1844(5) 0.7056(3) 0.039(3) Uiso 1 1 d . A .
H11V H 0.5692 0.2278 0.7033 0.058 Uiso 1 1 calc R . .
H11W H 0.4919 0.1750 0.7016 0.058 Uiso 1 1 calc R . .
H11$ H 0.5541 0.1598 0.6868 0.058 Uiso 1 1 calc R . .
C12H C 0.7112(7) 0.2894(6) 0.6641(4) 0.053(3) Uiso 1 1 d . . .
C13H C 0.8444(7) 0.3135(6) 0.6486(4) 0.051(3) Uiso 1 1 d . . .
Mn1L Mn 0.80946(7) 0.73402(6) 0.26782(4) 0.0167(3) Uani 1 1 d . . .
S1L S 0.80457(15) 0.76826(12) 0.17291(7) 0.0327(6) Uani 1 1 d . . .
O1L O 0.8939(3) 0.7170(3) 0.27547(17) 0.0230(15) Uani 1 1 d . . .
O2L O 0.7275(3) 0.5587(3) 0.21639(17) 0.0202(14) Uani 1 1 d . . .
O3L O 0.7122(3) 0.7345(3) 0.25961(17) 0.0203(14) Uani 1 1 d . . .
O4L O 0.8383(4) 0.7626(3) 0.21213(18) 0.0372(19) Uani 1 1 d . . .
N1L N 0.7530(4) 0.6505(3) 0.2473(2) 0.0160(16) Uani 1 1 d . . .
N2L N 0.6766(4) 0.6338(3) 0.24133(19) 0.0168(16) Uani 1 1 d . . .
C1L C 0.9056(4) 0.6716(4) 0.2590(2) 0.0165(19) Uani 1 1 d . . .
C2L C 0.8509(5) 0.6198(4) 0.2385(2) 0.018(2) Uani 1 1 d . . .
C3L C 0.8691(5) 0.5749(4) 0.2221(3) 0.028(2) Uani 1 1 d . . .
H3L H 0.8316 0.5405 0.2075 0.033 Uiso 1 1 calc R . .
C4L C 0.9395(5) 0.5791(5) 0.2266(3) 0.033(3) Uani 1 1 d . . .
H4L H 0.9509 0.5480 0.2152 0.039 Uiso 1 1 calc R . .
C5L C 0.9941(5) 0.6292(5) 0.2479(3) 0.030(2) Uani 1 1 d . . .
H5L H 1.0433 0.6327 0.2512 0.036 Uiso 1 1 calc R . .
C6L C 0.9770(5) 0.6745(4) 0.2644(2) 0.024(2) Uani 1 1 d . . .
H6L H 1.0146 0.7080 0.2797 0.028 Uiso 1 1 calc R . .
C7L C 0.7730(5) 0.6091(4) 0.2331(2) 0.0165(19) Uiso 1 1 d . . .
C8L C 0.6622(5) 0.6807(4) 0.2497(2) 0.0158(19) Uiso 1 1 d . . .
C9L C 0.5837(5) 0.6734(4) 0.2460(2) 0.023(2) Uiso 1 1 d . . .
H9L H 0.5549 0.6301 0.2492 0.027 Uiso 1 1 calc R . .
C10L C 0.5550(6) 0.6876(5) 0.2068(3) 0.037(3) Uiso 1 1 d . . .
H10$ H 0.5814 0.7304 0.2037 0.055 Uiso 1 1 calc R . .
H10 H 0.5031 0.6801 0.2037 0.055 Uiso 1 1 calc R . .
H10L H 0.5619 0.6613 0.1878 0.055 Uiso 1 1 calc R . .
C11L C 0.5745(6) 0.7149(5) 0.2760(3) 0.031(2) Uiso 1 1 d . . .
H11$ H 0.5919 0.7047 0.3010 0.046 Uiso 1 1 calc R . .
H11 H 0.5232 0.7090 0.2728 0.046 Uiso 1 1 calc R . .
H11L H 0.6028 0.7575 0.2733 0.046 Uiso 1 1 calc R . .
C12L C 0.7482(7) 0.8111(6) 0.1763(4) 0.057(4) Uiso 1 1 d . . .
C13L C 0.7332(7) 0.6957(6) 0.1570(3) 0.047(3) Uiso 1 1 d . . .
Mn2M Mn 0.62305(7) 0.53848(6) 0.20873(4) 0.0179(3) Uani 1 1 d . B .
S11M S 0.5676(3) 0.4154(2) 0.14737(14) 0.0425(11) Uani 0.65 1 d P B 1
S12M S 0.5703(5) 0.3873(4) 0.1725(3) 0.050(2) Uani 0.35 1 d P B 2
O1M O 0.6171(3) 0.5683(3) 0.16208(16) 0.0223(15) Uani 1 1 d . . .
O2M O 0.4018(3) 0.4864(3) 0.17499(16) 0.0218(15) Uani 1 1 d . B .
O3M O 0.6120(3) 0.5006(3) 0.25426(17) 0.0234(15) Uani 1 1 d . B .
O4M O 0.6158(4) 0.4480(3) 0.1826(2) 0.043(2) Uani 1 1 d . . .
N1M N 0.5189(4) 0.5140(3) 0.2038(2) 0.0194(17) Uani 1 1 d . . .
N2M N 0.4920(4) 0.4803(3) 0.2331(2) 0.0209(17) Uani 1 1 d . B .
C1M C 0.5597(5) 0.5662(4) 0.1363(3) 0.021(2) Uani 1 1 d . B .
C2M C 0.4881(5) 0.5433(4) 0.1418(2) 0.018(2) Uani 1 1 d . . .
C3M C 0.4326(5) 0.5468(4) 0.1137(3) 0.028(2) Uani 1 1 d . B .
H3M H 0.3844 0.5320 0.1177 0.034 Uiso 1 1 calc R . .
C4M C 0.4450(6) 0.5709(5) 0.0806(3) 0.030(2) Uani 1 1 d . . .
H4M H 0.4068 0.5741 0.0621 0.036 Uiso 1 1 calc R B .
C5M C 0.5146(5) 0.5901(4) 0.0752(3) 0.027(2) Uani 1 1 d . B .
H5M H 0.5240 0.6052 0.0520 0.032 Uiso 1 1 calc R . .
C6M C 0.5712(5) 0.5886(4) 0.1018(2) 0.024(2) Uani 1 1 d . . .
H6M H 0.6187 0.6029 0.0969 0.028 Uiso 1 1 calc R B .
C7M C 0.4680(5) 0.5137(4) 0.1749(3) 0.019(2) Uani 1 1 d . B .
C8M C 0.5452(5) 0.4750(4) 0.2564(3) 0.024(2) Uani 1 1 d . . .
C9M C 0.5272(6) 0.4352(5) 0.2878(3) 0.029(2) Uiso 1 1 d . B .
H9M H 0.4755 0.4263 0.2892 0.035 Uiso 1 1 calc R . .
C10M C 0.5747(7) 0.4642(6) 0.3255(3) 0.052(3) Uiso 1 1 d . . .
H10$ H 0.6256 0.4741 0.3244 0.079 Uiso 1 1 calc R B .
H10 H 0.5620 0.4358 0.3446 0.079 Uiso 1 1 calc R . .
H10L H 0.5673 0.5017 0.3322 0.079 Uiso 1 1 calc R . .
C11M C 0.5362(7) 0.3753(6) 0.2791(4) 0.052(3) Uiso 1 1 d . . .
H11$ H 0.5056 0.3558 0.2546 0.078 Uiso 1 1 calc R B .
H11 H 0.5219 0.3482 0.2986 0.078 Uiso 1 1 calc R . .
H11L H 0.5871 0.3833 0.2785 0.078 Uiso 1 1 calc R . .
C12M C 0.6004(8) 0.3590(7) 0.1341(4) 0.064(4) Uiso 1 1 d . . .
C13M C 0.4831(9) 0.3716(8) 0.1514(5) 0.083(5) Uiso 1 1 d . . .
Mn3N Mn 0.36794(7) 0.44734(7) 0.21806(4) 0.0213(3) Uani 1 1 d . . .
S11N S 0.1959(2) 0.37080(19) 0.18346(11) 0.0326(9) Uani 0.70 1 d P B 1
S12N S 0.1922(6) 0.4218(6) 0.1893(3) 0.052(3) Uani 0.30 1 d P B 2
O1N O 0.3630(4) 0.3703(3) 0.20303(18) 0.0304(17) Uani 1 1 d . B .
O2N O 0.2866(3) 0.3540(3) 0.30497(17) 0.0223(15) Uani 1 1 d . B .
O3N O 0.3651(4) 0.5199(3) 0.23968(18) 0.0278(16) Uani 1 1 d . B .
O4N O 0.2582(4) 0.4266(4) 0.1833(2) 0.048(2) Uani 1 1 d . B .
N1N N 0.3338(4) 0.4190(3) 0.2632(2) 0.0182(17) Uani 1 1 d . B .
N2N N 0.3193(4) 0.4626(3) 0.2850(2) 0.0194(17) Uani 1 1 d . . .
C1N C 0.3486(5) 0.3218(5) 0.2205(3) 0.028(2) Uani 1 1 d . . .
C2N C 0.3257(5) 0.3159(5) 0.2555(3) 0.025(2) Uani 1 1 d . B .
C3N C 0.3113(5) 0.2604(5) 0.2711(3) 0.031(2) Uani 1 1 d . . .
H3N H 0.2957 0.2563 0.2943 0.037 Uiso 1 1 calc R B .
C4N C 0.3192(7) 0.2116(5) 0.2538(3) 0.047(3) Uani 1 1 d . B .
H4N H 0.3105 0.1746 0.2652 0.057 Uiso 1 1 calc R . .
C5N C 0.3402(7) 0.2170(6) 0.2190(4) 0.056(4) Uani 1 1 d . . .
H5N H 0.3435 0.1829 0.2062 0.067 Uiso 1 1 calc R B .
C6N C 0.3556(6) 0.2702(5) 0.2039(3) 0.039(3) Uani 1 1 d . B .
H6N H 0.3721 0.2733 0.1810 0.047 Uiso 1 1 calc R . .
C7N C 0.3151(4) 0.3647(4) 0.2753(2) 0.0166(19) Uani 1 1 d . . .
C8N C 0.3378(5) 0.5135(4) 0.2698(2) 0.019(2) Uani 1 1 d . B .
C9N C 0.3276(5) 0.5677(5) 0.2861(3) 0.028(2) Uiso 1 1 d . . .
H9N H 0.3179 0.5600 0.3119 0.034 Uiso 1 1 calc R B .
C10N C 0.2622(8) 0.5731(7) 0.2620(4) 0.077(5) Uiso 1 1 d . B .
H10$ H 0.2705 0.5801 0.2366 0.116 Uiso 1 1 calc R . .
H10 H 0.2529 0.6074 0.2726 0.116 Uiso 1 1 calc R . .
H10L H 0.2203 0.5354 0.2611 0.116 Uiso 1 1 calc R . .
C11N C 0.3946(8) 0.6235(7) 0.2895(4) 0.074(4) Uiso 1 1 d . B .
H11$ H 0.4358 0.6166 0.3049 0.111 Uiso 1 1 calc R . .
H11 H 0.3877 0.6582 0.3014 0.111 Uiso 1 1 calc R . .
H11L H 0.4042 0.6324 0.2644 0.111 Uiso 1 1 calc R . .
C12N C 0.1468(9) 0.3785(8) 0.2154(4) 0.077(5) Uiso 1 1 d . . .
C131 C 0.1300(12) 0.3562(11) 0.1418(6) 0.066(6) Uiso 0.65 1 d P . .
C132 C 0.1276(14) 0.3931(12) 0.1444(7) 0.019(6) Uiso 0.35 1 d P B .
Mn4O Mn 0.26897(8) 0.41749(7) 0.33301(4) 0.0217(3) Uani 1 1 d . B .
S1O S 0.16606(16) 0.32546(13) 0.39261(8) 0.0377(7) Uani 1 1 d . B .
O1O O 0.1753(3) 0.4016(3) 0.30614(18) 0.0300(16) Uani 1 1 d . . .
O2O O 0.2336(4) 0.5655(3) 0.37671(17) 0.0272(16) Uani 1 1 d . B .
O3O O 0.3600(3) 0.4410(3) 0.36742(16) 0.0237(15) Uani 1 1 d . . .
O4O O 0.2243(4) 0.3452(3) 0.3695(2) 0.0398(19) Uani 1 1 d . . .
N1O N 0.2660(4) 0.4860(4) 0.3619(2) 0.0223(18) Uani 1 1 d . . .
N2O N 0.3266(4) 0.5152(4) 0.3906(2) 0.0243(18) Uani 1 1 d . B .
C1O C 0.1323(5) 0.4339(5) 0.3073(3) 0.026(2) Uani 1 1 d . B .
C2O C 0.1515(5) 0.4874(5) 0.3301(3) 0.028(2) Uani 1 1 d . . .
C3O C 0.1024(6) 0.5179(6) 0.3269(3) 0.041(3) Uani 1 1 d . B .
H3O H 0.1158 0.5556 0.3416 0.049 Uiso 1 1 calc R . .
C4O C 0.0364(6) 0.4949(6) 0.3033(4) 0.052(3) Uani 1 1 d . . .
H4O H 0.0046 0.5166 0.3009 0.062 Uiso 1 1 calc R B .
C5O C 0.0168(7) 0.4399(6) 0.2832(3) 0.049(3) Uani 1 1 d . B .
H5O H -0.0304 0.4226 0.2677 0.058 Uiso 1 1 calc R . .
C6O C 0.0621(5) 0.4088(5) 0.2845(3) 0.032(2) Uani 1 1 d . . .
H6O H 0.0466 0.3704 0.2701 0.039 Uiso 1 1 calc R B .
C7O C 0.2202(5) 0.5151(5) 0.3573(2) 0.024(2) Uani 1 1 d . B .
C8O C 0.3713(5) 0.4870(4) 0.3911(3) 0.025(2) Uani 1 1 d . B .
C9O C 0.4412(6) 0.5085(6) 0.4214(3) 0.041(3) Uiso 1 1 d . . .
H9O H 0.4506 0.5507 0.4320 0.049 Uiso 1 1 calc R B .
C10O C 0.5054(8) 0.5095(7) 0.4046(4) 0.074(4) Uiso 1 1 d . B .
H10$ H 0.4972 0.4682 0.3944 0.111 Uiso 1 1 calc R . .
H10 H 0.5499 0.5245 0.4242 0.111 Uiso 1 1 calc R . .
H10L H 0.5105 0.5366 0.3844 0.111 Uiso 1 1 calc R . .
C11O C 0.4281(9) 0.4656(7) 0.4528(4) 0.080(5) Uiso 1 1 d . B .
H11$ H 0.3863 0.4665 0.4624 0.120 Uiso 1 1 calc R . .
H11 H 0.4713 0.4790 0.4732 0.120 Uiso 1 1 calc R . .
H11L H 0.4185 0.4239 0.4426 0.120 Uiso 1 1 calc R . .
C12O C 0.1617(7) 0.3936(6) 0.4132(3) 0.048(3) Uiso 1 1 d . . .
C13O C 0.0790(6) 0.3016(6) 0.3605(3) 0.044(3) Uiso 1 1 d . . .
Mn5P Mn 0.31426(8) 0.59318(7) 0.42126(4) 0.0249(3) Uani 1 1 d . . .
S11P S 0.2961(3) 0.70722(19) 0.46577(12) 0.0435(11) Uani 0.70 1 d P B 1
S12P S 0.2465(5) 0.7102(4) 0.4446(2) 0.034(2) Uani 0.30 1 d P B 2
O1P O 0.2584(3) 0.5448(3) 0.45207(18) 0.0319(17) Uani 1 1 d . B .
O2P O 0.4588(3) 0.6480(3) 0.52372(18) 0.0238(15) Uani 1 1 d . B .
O3P O 0.3842(4) 0.6489(3) 0.39714(18) 0.0301(16) Uani 1 1 d . B .
O4P O 0.2688(5) 0.6655(4) 0.4275(2) 0.051(2) Uani 1 1 d . B .
N1P N 0.3937(4) 0.6272(3) 0.4636(2) 0.0220(18) Uani 1 1 d . B .
N2P N 0.4540(5) 0.6761(4) 0.4571(2) 0.028(2) Uani 1 1 d . . .
C1P C 0.2768(5) 0.5375(4) 0.4885(3) 0.025(2) Uani 1 1 d . . .
C2P C 0.3436(5) 0.5674(4) 0.5114(3) 0.025(2) Uani 1 1 d . B .
C3P C 0.3572(6) 0.5551(5) 0.5490(3) 0.031(2) Uani 1 1 d . . .
H3P H 0.4040 0.5754 0.5644 0.037 Uiso 1 1 calc R B .
C4P C 0.3040(6) 0.5143(5) 0.5636(3) 0.037(3) Uani 1 1 d . B .
H4P H 0.3136 0.5056 0.5890 0.045 Uiso 1 1 calc R . .
C5P C 0.2354(6) 0.4856(5) 0.5408(3) 0.033(3) Uani 1 1 d . . .
H5P H 0.1973 0.4585 0.5509 0.040 Uiso 1 1 calc R B .
C6P C 0.2226(6) 0.4961(5) 0.5040(3) 0.031(2) Uani 1 1 d . B .
H6P H 0.1761 0.4749 0.4885 0.037 Uiso 1 1 calc R . .
C7P C 0.4031(6) 0.6170(4) 0.4997(3) 0.026(2) Uani 1 1 d . . .
C8P C 0.4433(6) 0.6826(4) 0.4210(3) 0.028(2) Uani 1 1 d . B .
C9P C 0.5039(6) 0.7291(5) 0.4073(3) 0.034(3) Uiso 1 1 d . . .
H9P H 0.5406 0.7549 0.4295 0.041 Uiso 1 1 calc R B .
C10P C 0.5391(8) 0.6965(7) 0.3864(4) 0.075(5) Uiso 1 1 d . B .
H10$ H 0.5428 0.6617 0.3996 0.113 Uiso 1 1 calc R . .
H10 H 0.5877 0.7246 0.3849 0.113 Uiso 1 1 calc R . .
H10L H 0.5097 0.6820 0.3609 0.113 Uiso 1 1 calc R . .
C11P C 0.4773(8) 0.7691(7) 0.3826(4) 0.074(4) Uiso 1 1 d . B .
H11$ H 0.4475 0.7453 0.3589 0.111 Uiso 1 1 calc R . .
H11 H 0.5188 0.8028 0.3774 0.111 Uiso 1 1 calc R . .
H11L H 0.4481 0.7854 0.3952 0.111 Uiso 1 1 calc R . .
C12P C 0.3256(9) 0.7793(8) 0.4504(4) 0.078(5) Uiso 1 1 d . . .
C13P C 0.2238(13) 0.6975(11) 0.4825(7) 0.138(8) Uiso 1 1 d . . .
Mn6Q Mn 0.52976(8) 0.72309(7) 0.51118(4) 0.0233(3) Uani 1 1 d . B .
S1Q S 0.61739(17) 0.70417(14) 0.59145(8) 0.0413(7) Uani 1 1 d . B .
O1Q O 0.4762(4) 0.7712(3) 0.51695(19) 0.0287(16) Uani 1 1 d . . .
O2Q O 0.6755(3) 0.8904(3) 0.49693(17) 0.0220(15) Uani 1 1 d . B .
O3Q O 0.5968(4) 0.6858(3) 0.50166(18) 0.0270(16) Uani 1 1 d . . .
O4Q O 0.5753(4) 0.7407(3) 0.57197(18) 0.0342(17) Uani 1 1 d . . .
N1Q N 0.6055(4) 0.7914(3) 0.4989(2) 0.0200(17) Uani 1 1 d . . .
N2Q N 0.6626(4) 0.7787(4) 0.4869(2) 0.0212(18) Uani 1 1 d . B .
C1Q C 0.4992(5) 0.8310(5) 0.5224(2) 0.024(2) Uani 1 1 d . B .
C2Q C 0.5654(5) 0.8710(5) 0.5165(2) 0.023(2) Uani 1 1 d . . .
C3Q C 0.5833(5) 0.9340(5) 0.5223(3) 0.027(2) Uani 1 1 d . B .
H3Q H 0.6280 0.9609 0.5173 0.033 Uiso 1 1 calc R . .
C4Q C 0.5377(6) 0.9578(5) 0.5348(3) 0.039(3) Uani 1 1 d . . .
H4Q H 0.5510 1.0006 0.5393 0.046 Uiso 1 1 calc R B .
C5Q C 0.4732(6) 0.9188(5) 0.5408(3) 0.038(3) Uani 1 1 d . B .
H5Q H 0.4411 0.9351 0.5492 0.046 Uiso 1 1 calc R . .
C6Q C 0.4528(6) 0.8566(5) 0.5352(3) 0.033(3) Uani 1 1 d . . .
H6Q H 0.4076 0.8306 0.5400 0.039 Uiso 1 1 calc R B .
C7Q C 0.6185(5) 0.8506(4) 0.5029(2) 0.022(2) Uani 1 1 d . B .
C8Q C 0.6517(5) 0.7220(4) 0.4907(3) 0.023(2) Uani 1 1 d . B .
C9Q C 0.7067(6) 0.6962(5) 0.4829(3) 0.031(2) Uiso 1 1 d . . .
H9Q H 0.7399 0.7251 0.4687 0.038 Uiso 1 1 calc R B .
C10Q C 0.7508(6) 0.6892(6) 0.5196(3) 0.047(3) Uiso 1 1 d . B .
H10$ H 0.7741 0.7288 0.5347 0.071 Uiso 1 1 calc R . .
H10 H 0.7880 0.6742 0.5145 0.071 Uiso 1 1 calc R . .
H10L H 0.7188 0.6600 0.5333 0.071 Uiso 1 1 calc R . .
C11Q C 0.6694(7) 0.6351(6) 0.4595(4) 0.055(3) Uiso 1 1 d . B .
H11$ H 0.6325 0.6079 0.4717 0.083 Uiso 1 1 calc R . .
H11 H 0.7053 0.6169 0.4571 0.083 Uiso 1 1 calc R . .
H11L H 0.6463 0.6409 0.4344 0.083 Uiso 1 1 calc R . .
C12Q C 0.7030(8) 0.7585(7) 0.6160(4) 0.065(4) Uiso 1 1 d . . .
C13Q C 0.5786(8) 0.6809(7) 0.6318(4) 0.061(4) Uiso 1 1 d . . .
Mn7R Mn 0.75030(7) 0.86791(6) 0.48058(4) 0.0200(3) Uani 1 1 d . . .
S1R S 0.89284(15) 0.99619(13) 0.49415(8) 0.0379(7) Uani 1 1 d . . .
O1R O 0.8013(4) 0.8682(3) 0.52883(17) 0.0297(17) Uani 1 1 d . B .
O2R O 0.9179(3) 0.8220(3) 0.45529(16) 0.0220(15) Uani 1 1 d . B .
O3R O 0.7140(3) 0.8700(3) 0.42873(17) 0.0252(15) Uani 1 1 d . B .
O4R O 0.8129(4) 0.9696(3) 0.4825(2) 0.0395(19) Uani 1 1 d . B .
N1R N 0.8200(4) 0.8471(3) 0.45893(19) 0.0193(17) Uani 1 1 d . B .
N2R N 0.8107(4) 0.8482(3) 0.41946(19) 0.0180(17) Uani 1 1 d . . .
C1R C 0.8567(5) 0.8512(4) 0.5400(2) 0.021(2) Uani 1 1 d . . .
C2R C 0.8949(5) 0.8348(4) 0.5157(2) 0.020(2) Uani 1 1 d . B .
C3R C 0.9514(5) 0.8162(4) 0.5308(2) 0.022(2) Uani 1 1 d . . .
H3R H 0.9766 0.8043 0.5144 0.026 Uiso 1 1 calc R B .
C4R C 0.9718(6) 0.8147(5) 0.5687(3) 0.033(3) Uani 1 1 d . B .
H4R H 1.0107 0.8020 0.5785 0.039 Uiso 1 1 calc R . .
C5R C 0.9349(5) 0.8321(4) 0.5926(3) 0.028(2) Uani 1 1 d . . .
H5R H 0.9486 0.8315 0.6190 0.033 Uiso 1 1 calc R B .
C6R C 0.8791(5) 0.8498(4) 0.5784(3) 0.026(2) Uani 1 1 d . B .
H6R H 0.8546 0.8618 0.5952 0.031 Uiso 1 1 calc R . .
C7R C 0.8772(5) 0.8340(4) 0.4748(2) 0.017(2) Uani 1 1 d . . .
C8R C 0.7548(5) 0.8622(4) 0.4067(3) 0.025(2) Uani 1 1 d . B .
C9R C 0.7402(5) 0.8757(4) 0.3667(3) 0.026(2) Uiso 1 1 d . . .
H9R H 0.7641 0.8557 0.3517 0.031 Uiso 1 1 calc R B .
C10R C 0.7721(6) 0.9449(5) 0.3645(3) 0.045(3) Uiso 1 1 d . B .
H10$ H 0.7566 0.9655 0.3830 0.067 Uiso 1 1 calc R . .
H10 H 0.7549 0.9542 0.3392 0.067 Uiso 1 1 calc R . .
H10L H 0.8252 0.9590 0.3700 0.067 Uiso 1 1 calc R . .
C11R C 0.6593(6) 0.8514(5) 0.3500(3) 0.039(3) Uiso 1 1 d . B .
H11$ H 0.6400 0.8068 0.3491 0.059 Uiso 1 1 calc R . .
H11 H 0.6510 0.8635 0.3245 0.059 Uiso 1 1 calc R . .
H11L H 0.6348 0.8682 0.3656 0.059 Uiso 1 1 calc R . .
C12R C 0.9131(7) 1.0711(6) 0.5157(4) 0.056(4) Uiso 1 1 d . B .
C13R C 0.9253(7) 1.0172(6) 0.4521(4) 0.051(3) Uiso 1 1 d . B .
Mn8S Mn 0.89446(8) 0.81721(6) 0.39991(4) 0.0195(3) Uani 1 1 d . B .
S11S S 1.0600(2) 0.83183(18) 0.39197(12) 0.0407(10) Uani 0.80 1 d P B 1
S12S S 1.0419(16) 0.7787(18) 0.3892(7) 0.122(11) Uani 0.20 1 d P B 2
O1S O 0.9546(3) 0.8959(3) 0.39677(16) 0.0242(15) Uani 1 1 d . . .
O2S O 0.8557(3) 0.8211(3) 0.28414(16) 0.0166(13) Uani 1 1 d . . .
O3S O 0.8325(4) 0.7332(3) 0.39426(16) 0.0248(15) Uani 1 1 d . . .
O4S O 0.9900(4) 0.7885(4) 0.4029(2) 0.0381(19) Uani 1 1 d . . .
N1S N 0.8642(4) 0.8038(3) 0.3455(2) 0.0191(17) Uani 1 1 d . . .
N2S N 0.8223(4) 0.7436(3) 0.3311(2) 0.0189(17) Uani 1 1 d . B .
C1S C 0.9571(5) 0.9291(4) 0.3673(2) 0.018(2) Uani 1 1 d . B .
C2S C 0.9201(5) 0.9055(4) 0.3302(2) 0.019(2) Uani 1 1 d . . .
C3S C 0.9250(5) 0.9449(4) 0.3024(3) 0.022(2) Uani 1 1 d . B .
H3S H 0.8993 0.9291 0.2774 0.026 Uiso 1 1 calc R . .
C4S C 0.9656(5) 1.0058(4) 0.3099(3) 0.028(2) Uani 1 1 d . . .
H4S H 0.9680 1.0322 0.2905 0.034 Uiso 1 1 calc R B .
C5S C 1.0037(5) 1.0286(4) 0.3466(3) 0.029(2) Uani 1 1 d . B .
H5S H 1.0325 1.0708 0.3523 0.034 Uiso 1 1 calc R . .
C6S C 0.9996(5) 0.9909(4) 0.3742(3) 0.026(2) Uani 1 1 d . . .
H6S H 1.0265 1.0070 0.3989 0.031 Uiso 1 1 calc R B .
C7S C 0.8777(4) 0.8405(4) 0.3192(2) 0.0153(19) Uani 1 1 d . B .
C8S C 0.8085(5) 0.7112(4) 0.3588(3) 0.027(2) Uani 1 1 d . B .
C9S C 0.7579(6) 0.6458(5) 0.3506(3) 0.033(2) Uiso 1 1 d . . .
H9S H 0.7580 0.6306 0.3247 0.039 Uiso 1 1 calc R B .
C10S C 0.7818(7) 0.6064(6) 0.3785(3) 0.047(3) Uiso 1 1 d . B .
H10$ H 0.8335 0.6147 0.3804 0.070 Uiso 1 1 calc R . .
H10 H 0.7537 0.5633 0.3700 0.070 Uiso 1 1 calc R . .
H10L H 0.7736 0.6160 0.4032 0.070 Uiso 1 1 calc R . .
C11S C 0.6817(8) 0.6424(8) 0.3521(4) 0.081(5) Uiso 1 1 d . B .
H11$ H 0.6813 0.6576 0.3773 0.121 Uiso 1 1 calc R . .
H11 H 0.6478 0.6000 0.3463 0.121 Uiso 1 1 calc R . .
H11L H 0.6670 0.6675 0.3336 0.121 Uiso 1 1 calc R . .
C12S C 1.1279(8) 0.8043(7) 0.4105(4) 0.073(4) Uiso 1 1 d . . .
C13S C 1.0500(8) 0.8079(7) 0.3435(4) 0.065(4) Uiso 1 1 d . . .
S11Z S 0.2640(2) 0.8213(2) 0.59418(12) 0.0461(11) Uani 0.70 1 d P C 1
S12Z S 0.3088(8) 0.8640(7) 0.5889(4) 0.070(4) Uiso 0.30 1 d P C 2
O1Z O 0.2689(5) 0.8077(4) 0.5539(3) 0.063(3) Uiso 1 1 d . . .
C1Z C 0.3538(9) 0.8557(8) 0.6187(4) 0.077(5) Uiso 1 1 d . . .
C2Z C 0.2405(8) 0.8896(7) 0.5933(4) 0.069(4) Uiso 1 1 d . . .
S2Z S 0.3749(2) 0.67679(15) 0.61623(10) 0.0564(9) Uani 1 1 d . . .
O2Z O 0.4075(6) 0.7348(6) 0.6408(3) 0.096(4) Uiso 1 1 d . . .
C3Z C 0.2849(10) 0.6450(9) 0.6211(5) 0.100(6) Uiso 1 1 d . . .
C4Z C 0.3564(9) 0.6976(8) 0.5700(5) 0.088(5) Uiso 1 1 d . . .
S31Z S 0.7435(3) 0.5714(2) 0.92997(15) 0.0673(13) Uani 0.80 1 d P D 1
S32Z S 0.754(2) 0.6474(18) 0.9416(10) 0.150(13) Uiso 0.20 1 d P D 2
O6W O 0.8474(12) 0.7349(10) 0.9466(6) 0.087(7) Uiso 0.50 1 d P E 1
O3Z O 0.8204(7) 0.6164(6) 0.9382(3) 0.106(4) Uiso 1 1 d . . .
C5Z C 0.7166(11) 0.5758(10) 0.9735(6) 0.109(7) Uiso 1 1 d . . .
C6Z C 0.6892(8) 0.6107(7) 0.9038(4) 0.070(4) Uiso 1 1 d . . .
S4Z S 0.9727(2) 0.67338(15) 0.51867(10) 0.0552(9) Uani 1 1 d . . .
O4Z O 0.9653(5) 0.6091(5) 0.5249(3) 0.069(3) Uiso 1 1 d . . .
C7Z C 0.9290(8) 0.6714(7) 0.4716(4) 0.066(4) Uiso 1 1 d . . .
C8Z C 1.0630(8) 0.7115(7) 0.5137(4) 0.068(4) Uiso 1 1 d . . .
S5Z S 0.8789(2) 0.30137(18) 0.37552(13) 0.0711(11) Uani 1 1 d . . .
O5Z O 0.9161(5) 0.2581(5) 0.3859(3) 0.074(3) Uiso 1 1 d . . .
C9Z C 0.9457(9) 0.3735(8) 0.3756(4) 0.079(5) Uiso 1 1 d . . .
C10Z C 0.8426(12) 0.2866(10) 0.3274(6) 0.122(7) Uiso 1 1 d . . .
S61Z S 0.9603(3) 0.1666(2) 1.00402(19) 0.0722(18) Uani 0.70 1 d P F 1
S62Z S 0.9322(6) 0.1325(5) 0.9596(3) 0.040(2) Uiso 0.30 1 d P F 2
O6Z O 0.9557(7) 0.1034(6) 1.0076(4) 0.113(4) Uiso 1 1 d . . .
C11Z C 0.8958(14) 0.1587(12) 0.9627(7) 0.148(9) Uiso 1 1 d . . .
C12Z C 1.0295(12) 0.2037(10) 0.9765(6) 0.124(7) Uiso 1 1 d . . .
S7Z S 0.0243(3) 0.03377(18) 0.91892(11) 0.0713(12) Uani 1 1 d . . .
O7Z O 0.0191(6) 0.0931(5) 0.9107(3) 0.078(3) Uiso 1 1 d . . .
C13Z C 0.0903(9) 0.0499(8) 0.9619(5) 0.089(5) Uiso 1 1 d . . .
C14Z C -0.0542(9) -0.0091(8) 0.9379(5) 0.086(5) Uiso 1 1 d . . .
S81Z S 0.7875(4) 0.9766(3) 0.83250(19) 0.0812(19) Uani 0.70 1 d P G 1
S82Z S 0.8283(8) 0.9588(7) 0.8115(4) 0.080(4) Uiso 0.30 1 d P G 2
O8Z O 0.8052(8) 0.9279(7) 0.8473(4) 0.125(5) Uiso 1 1 d . . .
C15Z C 0.7468(9) 0.9580(8) 0.7854(5) 0.086(5) Uiso 1 1 d . . .
C16Z C 0.8728(10) 1.0341(9) 0.8251(5) 0.097(6) Uiso 1 1 d . . .
S91Z S 0.9228(2) 0.8333(2) 0.72110(12) 0.0442(11) Uani 0.70 1 d P H 1
S92Z S 0.8867(6) 0.8123(5) 0.6939(3) 0.040(2) Uiso 0.30 1 d P H 2
O9Z O 0.9663(5) 0.8348(4) 0.6932(2) 0.053(2) Uiso 1 1 d . . .
C17Z C 0.8561(11) 0.8601(10) 0.7062(6) 0.112(7) Uiso 1 1 d . . .
C18Z C 0.8740(7) 0.7567(6) 0.7266(4) 0.055(3) Uiso 1 1 d . . .
S101 S 0.3050(4) 0.2015(3) 0.05114(18) 0.092(2) Uani 0.75 1 d P I 1
S102 S 0.295(3) 0.203(2) 0.0995(14) 0.26(2) Uiso 0.25 1 d P I 2
O10Z O 0.2853(9) 0.2583(8) 0.0469(5) 0.159(6) Uiso 1 1 d . . .
C19Z C 0.3608(13) 0.2040(11) 0.0942(7) 0.129(8) Uiso 1 1 d . . .
C20Z C 0.2218(16) 0.1476(14) 0.0552(8) 0.181(12) Uiso 1 1 d . . .
S111 S 0.9051(4) 0.8256(4) 0.8254(2) 0.108(2) Uani 0.75 1 d P J 1
S112 S 0.8911(19) 0.8041(16) 0.8676(10) 0.163(11) Uiso 0.25 1 d P J 2
O11Z O 0.9417(10) 0.7806(9) 0.8322(5) 0.179(7) Uiso 1 1 d . . .
C21Z C 0.9554(11) 0.8871(10) 0.8597(6) 0.114(7) Uiso 1 1 d . . .
C22Z C 0.8271(15) 0.7947(12) 0.8418(7) 0.150(9) Uiso 1 1 d . . .
S121 S 0.0862(5) 0.7189(4) 0.8070(3) 0.189(4) Uani 1 1 d . . .
O12Z O 0.0279(13) 0.6666(11) 0.8087(6) 0.217(9) Uiso 1 1 d . . .
C23Z C 0.118(2) 0.704(2) 0.7618(12) 0.273(19) Uiso 1 1 d . . .
C24Z C 0.0631(12) 0.7821(11) 0.7922(6) 0.119(7) Uiso 1 1 d . . .
S131 S 0.8373(3) 0.4599(3) 0.2955(2) 0.0859(19) Uani 0.75 1 d P K 1
S132 S 0.8067(12) 0.4829(10) 0.3249(6) 0.097(6) Uiso 0.25 1 d P K 2
O13Z O 0.8287(10) 0.4211(9) 0.3259(5) 0.171(7) Uiso 1 1 d . . .
C25Z C 0.8756(11) 0.5405(10) 0.3202(6) 0.116(7) Uiso 1 1 d . . .
C26Z C 0.7535(13) 0.4585(11) 0.2759(7) 0.136(8) Uiso 1 1 d . . .
S141 S 0.7643(4) 0.5586(3) 0.08131(17) 0.0600(16) Uani 0.60 1 d P L 1
S142 S 0.7893(6) 0.5866(6) 0.1092(3) 0.082(3) Uiso 0.40 1 d P L 2
O14Z O 0.7620(8) 0.6160(7) 0.0849(4) 0.128(5) Uiso 1 1 d . . .
C27Z C 0.7131(8) 0.5133(7) 0.1135(4) 0.071(4) Uiso 1 1 d . . .
C28Z C 0.8471(12) 0.5508(10) 0.1015(6) 0.119(7) Uiso 1 1 d . . .
S151 S 0.0529(3) 0.5584(2) 0.45524(14) 0.0691(14) Uani 0.80 1 d P M 1
S152 S 0.011(3) 0.545(2) 0.4092(14) 0.206(19) Uiso 0.20 1 d P M 2
O15Z O 0.0485(8) 0.6132(8) 0.4378(4) 0.138(5) Uiso 1 1 d . . .
C29Z C 0.0805(9) 0.5189(8) 0.4238(4) 0.075(5) Uiso 1 1 d . . .
C30Z C -0.0400(9) 0.5089(8) 0.4486(5) 0.081(5) Uiso 1 1 d . . .
S161 S 0.7359(3) 0.9439(2) 0.60241(16) 0.0661(15) Uani 0.70 1 d P N 1
S162 S 0.8069(6) 0.9946(6) 0.6229(3) 0.054(3) Uiso 0.30 1 d P N 2
O161 O 0.7716(9) 0.9186(8) 0.6337(4) 0.081(5) Uiso 0.70 1 d P . .
O162 O 0.8118(14) 0.9514(12) 0.6467(7) 0.036(6) Uiso 0.30 1 d P N .
C31Z C 0.8030(9) 0.9837(8) 0.5794(5) 0.083(5) Uiso 1 1 d . . .
C32Z C 0.7230(8) 1.0109(7) 0.6236(4) 0.074(4) Uiso 1 1 d . . .
O1W O 0.7289(4) 0.3645(3) 0.08426(19) 0.0364(18) Uiso 1 1 d . . .
O2W O 0.7438(4) 0.1532(4) 0.6494(2) 0.047(2) Uiso 1 1 d . . .
O3W O 0.7229(5) 0.9081(5) 0.6978(3) 0.072(3) Uiso 1 1 d . . .
O4W O 0.9818(11) 0.6646(10) 0.3756(6) 0.210(9) Uiso 1 1 d . . .
O5W O 0.038(2) 0.163(2) 0.0610(12) 0.45(2) Uiso 1 1 d . . .
O7 O 0.2193(7) 0.8603(6) 0.4963(3) 0.107(4) Uiso 1 1 d . . .
C7 C 0.2768(10) 0.9181(9) 0.4915(5) 0.098(6) Uiso 1 1 d . . .
O8 O 0.7924(7) 0.3663(6) 0.1595(4) 0.112(4) Uiso 1 1 d . . .
C8 C 0.8183(10) 0.4221(9) 0.1793(5) 0.093(6) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1A N1A 90.2(3) . . ?
O1A Mn1A O3A 170.5(3) . . ?
N1A Mn1A O3A 80.3(3) . . ?
O1A Mn1A O2H 94.4(3) . . ?
N1A Mn1A O2H 174.4(3) . . ?
O3A Mn1A O2H 95.1(3) . . ?
O1A Mn1A O4A 89.4(3) . . ?
N1A Mn1A O4A 94.7(3) . . ?
O3A Mn1A O4A 91.0(3) . . ?
O2H Mn1A O4A 82.1(3) . . ?
O1A Mn1A N2H 91.9(3) . . ?
N1A Mn1A N2H 108.8(3) . . ?
O3A Mn1A N2H 91.5(3) . . ?
O2H Mn1A N2H 74.4(3) . . ?
O4A Mn1A N2H 156.5(3) . . ?
O4A S1A C13A 105.8(7) . . ?
O4A S1A C12A 104.2(6) . . ?
C13A S1A C12A 97.9(8) . . ?
C1A O1A Mn1A 128.9(6) . . ?
C7A O2A Mn2B 119.9(6) . . ?
C8A O3A Mn1A 113.7(6) . . ?
S1A O4A Mn1A 125.9(4) . . ?
C7A N1A N2A 111.5(7) . . ?
C7A N1A Mn1A 133.0(6) . . ?
N2A N1A Mn1A 114.3(5) . . ?
C8A N2A N1A 109.3(7) . . ?
C8A N2A Mn2B 139.8(6) . . ?
N1A N2A Mn2B 110.1(5) . . ?
O1A C1A C2A 125.0(8) . . ?
O1A C1A C6A 116.2(8) . . ?
C2A C1A C6A 118.8(9) . . ?
C3A C2A C1A 119.2(9) . . ?
C3A C2A C7A 116.8(8) . . ?
C1A C2A C7A 124.0(9) . . ?
C4A C3A C2A 122.5(9) . . ?
C3A C4A C5A 117.8(10) . . ?
C6A C5A C4A 120.9(10) . . ?
C5A C6A C1A 120.8(9) . . ?
O2A C7A N1A 123.9(8) . . ?
O2A C7A C2A 118.6(8) . . ?
N1A C7A C2A 117.5(8) . . ?
O3A C8A N2A 122.3(8) . . ?
O3A C8A C9A 119.3(8) . . ?
N2A C8A C9A 118.4(8) . . ?
C11A C9A C10A 110.2(15) . . ?
C11A C9A C8A 112.1(13) . . ?
C10A C9A C8A 112.6(11) . . ?
O1B Mn2B O3B 169.7(3) . . ?
O1B Mn2B N1B 90.0(3) . . ?
O3B Mn2B N1B 79.7(3) . . ?
O1B Mn2B O2A 97.9(3) . . ?
O3B Mn2B O2A 92.3(3) . . ?
N1B Mn2B O2A 172.0(3) . . ?
O1B Mn2B O4B 88.8(3) . . ?
O3B Mn2B O4B 91.7(3) . . ?
N1B Mn2B O4B 94.0(3) . . ?
O2A Mn2B O4B 85.0(3) . . ?
O1B Mn2B N2A 88.6(3) . . ?
O3B Mn2B N2A 94.6(3) . . ?
N1B Mn2B N2A 107.4(3) . . ?
O2A Mn2B N2A 74.2(3) . . ?
O4B Mn2B N2A 158.4(3) . . ?
O4B S11B C12B 106.9(7) . . ?
O4B S11B C13B 102.6(5) . . ?
C12B S11B C13B 95.7(7) . . ?
O4B S12B C12B 141.2(13) . . ?
O4B S12B C13B 109.2(12) . . ?
C12B S12B C13B 106.8(11) . . ?
C1B O1B Mn2B 131.4(6) . . ?
C7B O2B Mn3C 120.9(6) . . ?
C8B O3B Mn2B 114.8(6) . . ?
S12B O4B S11B 36.5(10) . . ?
S12B O4B Mn2B 134.4(8) . . ?
S11B O4B Mn2B 130.5(4) . . ?
C7B N1B N2B 113.3(7) . . ?
C7B N1B Mn2B 131.7(6) . . ?
N2B N1B Mn2B 114.2(6) . . ?
C8B N2B N1B 109.2(7) . . ?
C8B N2B Mn3C 140.5(7) . . ?
N1B N2B Mn3C 110.1(5) . . ?
O1B C1B C6B 118.7(9) . . ?
O1B C1B C2B 123.5(9) . . ?
C6B C1B C2B 117.7(10) . . ?
C3B C2B C1B 117.7(10) . . ?
C3B C2B C7B 118.7(9) . . ?
C1B C2B C7B 123.6(9) . . ?
C4B C3B C2B 122.1(12) . . ?
C3B C4B C5B 120.2(13) . . ?
C6B C5B C4B 118.8(12) . . ?
C5B C6B C1B 123.3(11) . . ?
N1B C7B O2B 122.0(8) . . ?
N1B C7B C2B 119.2(8) . . ?
O2B C7B C2B 118.8(9) . . ?
N2B C8B O3B 121.9(9) . . ?
N2B C8B C9B 118.7(9) . . ?
O3B C8B C9B 119.4(9) . . ?
C10B C9B C8B 108.9(11) . . ?
C10B C9B C11B 115.0(14) . . ?
C8B C9B C11B 107.3(11) . . ?
S12B C12B S11B 30.3(10) . . ?
S11B C13B S12B 28.6(7) . . ?
O1C Mn3C O3C 169.6(3) . . ?
O1C Mn3C N1C 90.0(3) . . ?
O3C Mn3C N1C 80.0(3) . . ?
O1C Mn3C O2B 97.2(3) . . ?
O3C Mn3C O2B 92.7(3) . . ?
N1C Mn3C O2B 172.5(3) . . ?
O1C Mn3C O4C 89.9(3) . . ?
O3C Mn3C O4C 87.2(3) . . ?
N1C Mn3C O4C 90.6(3) . . ?
O2B Mn3C O4C 87.2(3) . . ?
O1C Mn3C N2B 88.6(3) . . ?
O3C Mn3C N2B 97.4(3) . . ?
N1C Mn3C N2B 109.1(3) . . ?
O2B Mn3C N2B 73.4(3) . . ?
O4C Mn3C N2B 160.2(3) . . ?
O4C S1C C12C 105.3(5) . . ?
O4C S1C C13C 105.6(5) . . ?
C12C S1C C13C 97.2(6) . . ?
C1C O1C Mn3C 130.5(6) . . ?
C7C O2C Mn4D 122.3(6) . . ?
C8C O3C Mn3C 112.8(6) . . ?
S1C O4C Mn3C 119.8(4) . . ?
C7C N1C N2C 112.7(8) . . ?
C7C N1C Mn3C 132.4(6) . . ?
N2C N1C Mn3C 114.0(6) . . ?
C8C N2C N1C 109.6(8) . . ?
C8C N2C Mn4D 141.3(7) . . ?
N1C N2C Mn4D 109.0(6) . . ?
O1C C1C C6C 119.0(9) . . ?
O1C C1C C2C 124.4(8) . . ?
C6C C1C C2C 116.6(9) . . ?
C3C C2C C1C 118.7(9) . . ?
C3C C2C C7C 118.8(9) . . ?
C1C C2C C7C 122.3(9) . . ?
C4C C3C C2C 122.5(10) . . ?
C3C C4C C5C 118.5(11) . . ?
C6C C5C C4C 121.1(10) . . ?
C5C C6C C1C 122.5(10) . . ?
O2C C7C N1C 122.0(9) . . ?
O2C C7C C2C 118.4(9) . . ?
N1C C7C C2C 119.5(9) . . ?
N2C C8C O3C 122.8(9) . . ?
N2C C8C C9C 118.2(8) . . ?
O3C C8C C9C 118.9(9) . . ?
C11C C9C C8C 112.9(8) . . ?
C11C C9C C10C 111.5(9) . . ?
C8C C9C C10C 107.9(8) . . ?
O1D Mn4D O3D 170.5(3) . . ?
O1D Mn4D N1D 89.9(3) . . ?
O3D Mn4D N1D 80.6(3) . . ?
O1D Mn4D O2C 95.5(3) . . ?
O3D Mn4D O2C 94.0(3) . . ?
N1D Mn4D O2C 174.2(3) . . ?
O1D Mn4D O4D 88.6(3) . . ?
O3D Mn4D O4D 92.2(3) . . ?
N1D Mn4D O4D 91.7(3) . . ?
O2C Mn4D O4D 86.3(3) . . ?
O1D Mn4D N2C 94.0(3) . . ?
O3D Mn4D N2C 88.5(3) . . ?
N1D Mn4D N2C 108.1(3) . . ?
O2C Mn4D N2C 73.7(3) . . ?
O4D Mn4D N2C 160.0(3) . . ?
O4D S1D C12D 105.3(6) . . ?
O4D S1D C13D 105.8(6) . . ?
C12D S1D C13D 98.2(6) . . ?
C1D O1D Mn4D 129.8(6) . . ?
C7D O2D Mn5E 118.8(6) . . ?
C8D O3D Mn4D 112.5(5) . . ?
S1D O4D Mn4D 123.7(4) . . ?
C7D N1D N2D 114.0(7) . . ?
C7D N1D Mn4D 132.4(6) . . ?
N2D N1D Mn4D 113.4(5) . . ?
C8D N2D N1D 110.6(7) . . ?
C8D N2D Mn5E 140.4(7) . . ?
N1D N2D Mn5E 108.7(5) . . ?
O1D C1D C2D 125.8(8) . . ?
O1D C1D C6D 115.8(9) . . ?
C2D C1D C6D 118.4(9) . . ?
C1D C2D C3D 120.1(9) . . ?
C1D C2D C7D 123.3(8) . . ?
C3D C2D C7D 116.6(8) . . ?
C4D C3D C2D 120.8(10) . . ?
C5D C4D C3D 119.0(11) . . ?
C6D C5D C4D 121.2(10) . . ?
C5D C6D C1D 120.4(10) . . ?
O2D C7D N1D 121.8(8) . . ?
O2D C7D C2D 119.5(8) . . ?
N1D C7D C2D 118.7(8) . . ?
N2D C8D O3D 122.6(8) . . ?
N2D C8D C9D 120.0(9) . . ?
O3D C8D C9D 117.4(8) . . ?
C8D C9D C10D 112.0(9) . . ?
C8D C9D C11D 107.6(9) . . ?
C10D C9D C11D 112.6(9) . . ?
O1E Mn5E O3E 171.1(3) . . ?
O1E Mn5E N1E 91.5(3) . . ?
O3E Mn5E N1E 79.6(3) . . ?
O1E Mn5E O2D 93.2(3) . . ?
O3E Mn5E O2D 95.6(3) . . ?
N1E Mn5E O2D 174.7(3) . . ?
O1E Mn5E N2D 93.3(3) . . ?
O3E Mn5E N2D 90.4(3) . . ?
N1E Mn5E N2D 106.3(3) . . ?
O2D Mn5E N2D 75.8(3) . . ?
O1E Mn5E O4E 92.1(3) . . ?
O3E Mn5E O4E 86.9(3) . . ?
N1E Mn5E O4E 91.0(3) . . ?
O2D Mn5E O4E 86.4(3) . . ?
N2D Mn5E O4E 161.7(3) . . ?
O4E S1E C12E 106.6(5) . . ?
O4E S1E C13E 105.3(6) . . ?
C12E S1E C13E 99.2(6) . . ?
C1E O1E Mn5E 129.3(6) . . ?
C7E O2E Mn6F 120.7(6) . . ?
C8E O3E Mn5E 113.9(6) . . ?
S1E O4E Mn5E 117.7(4) . . ?
C7E N1E N2E 114.0(7) . . ?
C7E N1E Mn5E 130.7(6) . . ?
N2E N1E Mn5E 114.8(6) . . ?
C8E N2E N1E 109.8(7) . . ?
C8E N2E Mn6F 141.8(7) . . ?
N1E N2E Mn6F 107.6(5) . . ?
O1E C1E C2E 124.9(9) . . ?
O1E C1E C6E 117.1(9) . . ?
C2E C1E C6E 118.0(9) . . ?
C3E C2E C1E 119.1(9) . . ?
C3E C2E C7E 117.2(8) . . ?
C1E C2E C7E 123.6(9) . . ?
C4E C3E C2E 122.7(10) . . ?
C3E C4E C5E 119.2(10) . . ?
C4E C5E C6E 119.1(10) . . ?
C5E C6E C1E 121.8(10) . . ?
O2E C7E N1E 122.6(8) . . ?
O2E C7E C2E 117.8(8) . . ?
N1E C7E C2E 119.5(8) . . ?
N2E C8E O3E 121.9(9) . . ?
N2E C8E C9E 120.5(9) . . ?
O3E C8E C9E 117.5(9) . . ?
C11E C9E C8E 111.8(9) . . ?
C11E C9E C10E 109.7(9) . . ?
C8E C9E C10E 107.4(8) . . ?
O1F Mn6F O3F 170.5(3) . . ?
O1F Mn6F O2E 95.0(3) . . ?
O3F Mn6F O2E 93.9(3) . . ?
O1F Mn6F N1F 90.7(3) . . ?
O3F Mn6F N1F 80.3(3) . . ?
O2E Mn6F N1F 174.1(3) . . ?
O1F Mn6F O4F 90.4(3) . . ?
O3F Mn6F O4F 87.4(3) . . ?
O2E Mn6F O4F 84.7(3) . . ?
N1F Mn6F O4F 93.7(3) . . ?
O1F Mn6F N2E 89.3(3) . . ?
O3F Mn6F N2E 96.0(3) . . ?
O2E Mn6F N2E 75.0(3) . . ?
N1F Mn6F N2E 106.7(3) . . ?
O4F Mn6F N2E 159.6(3) . . ?
O4F S1F C12F 105.3(5) . . ?
O4F S1F C13F 102.3(6) . . ?
C12F S1F C13F 99.9(7) . . ?
C1F O1F Mn6F 129.3(6) . . ?
C7F O2F Mn7G 121.8(6) . . ?
C8F O3F Mn6F 113.5(6) . . ?
S1F O4F Mn6F 119.4(5) . . ?
C7F N1F N2F 114.2(7) . . ?
C7F N1F Mn6F 132.1(6) . . ?
N2F N1F Mn6F 113.5(6) . . ?
C8F N2F N1F 109.6(7) . . ?
C8F N2F Mn7G 142.2(6) . . ?
N1F N2F Mn7G 107.6(5) . . ?
O1F C1F C6F 118.2(9) . . ?
O1F C1F C2F 124.2(8) . . ?
C6F C1F C2F 117.6(10) . . ?
C3F C2F C1F 119.3(9) . . ?
C3F C2F C7F 116.8(8) . . ?
C1F C2F C7F 123.9(9) . . ?
C4F C3F C2F 122.1(9) . . ?
C3F C4F C5F 118.1(10) . . ?
C6F C5F C4F 121.3(9) . . ?
C5F C6F C1F 121.5(9) . . ?
O2F C7F N1F 121.5(8) . . ?
O2F C7F C2F 119.0(8) . . ?
N1F C7F C2F 119.4(8) . . ?
O3F C8F N2F 122.3(8) . . ?
O3F C8F C9F 118.1(9) . . ?
N2F C8F C9F 119.5(8) . . ?
C10F C9F C8F 109.1(8) . . ?
C10F C9F C11F 111.3(9) . . ?
C8F C9F C11F 111.5(8) . . ?
O1G Mn7G O3G 169.4(3) . . ?
O1G Mn7G N1G 89.7(3) . . ?
O3G Mn7G N1G 79.9(3) . . ?
O1G Mn7G O2F 96.8(3) . . ?
O3G Mn7G O2F 93.7(3) . . ?
N1G Mn7G O2F 173.4(3) . . ?
O1G Mn7G O4G 90.5(3) . . ?
O3G Mn7G O4G 89.0(3) . . ?
N1G Mn7G O4G 97.8(3) . . ?
O2F Mn7G O4G 83.6(3) . . ?
O1G Mn7G N2F 94.9(3) . . ?
O3G Mn7G N2F 89.5(3) . . ?
N1G Mn7G N2F 103.8(3) . . ?
O2F Mn7G N2F 74.3(3) . . ?
O4G Mn7G N2F 157.7(3) . . ?
O4G S1G C13G 106.0(6) . . ?
O4G S1G C12G 107.2(5) . . ?
C13G S1G C12G 96.6(6) . . ?
C1G O1G Mn7G 129.1(6) . . ?
C7G O2G Mn8H 120.1(6) . . ?
C8G O3G Mn7G 113.7(6) . . ?
S1G O4G Mn7G 145.5(5) . . ?
C7G N1G N2G 114.3(7) . . ?
C7G N1G Mn7G 131.8(6) . . ?
N2G N1G Mn7G 113.9(6) . . ?
C8G N2G N1G 109.9(7) . . ?
C8G N2G Mn8H 141.2(6) . . ?
N1G N2G Mn8H 108.5(5) . . ?
O1G C1G C6G 118.9(9) . . ?
O1G C1G C2G 125.0(9) . . ?
C6G C1G C2G 116.1(9) . . ?
C3G C2G C1G 120.9(8) . . ?
C3G C2G C7G 117.4(8) . . ?
C1G C2G C7G 121.7(8) . . ?
C2G C3G C4G 121.5(9) . . ?
C3G C4G C5G 118.5(10) . . ?
C6G C5G C4G 121.1(10) . . ?
C5G C6G C1G 121.7(9) . . ?
O2G C7G N1G 121.2(8) . . ?
O2G C7G C2G 119.6(8) . . ?
N1G C7G C2G 119.2(8) . . ?
O3G C8G N2G 122.2(9) . . ?
O3G C8G C9G 119.0(9) . . ?
N2G C8G C9G 118.3(9) . . ?
C8G C9G C11G 107.6(11) . . ?
C8G C9G C10G 110.3(10) . . ?
C11G C9G C10G 110.4(11) . . ?
O1H Mn8H N1H 90.0(3) . . ?
O1H Mn8H O3H 169.1(3) . . ?
N1H Mn8H O3H 79.4(3) . . ?
O1H Mn8H O2G 96.0(3) . . ?
N1H Mn8H O2G 173.3(3) . . ?
O3H Mn8H O2G 94.7(3) . . ?
O1H Mn8H O4H 87.9(3) . . ?
N1H Mn8H O4H 91.3(3) . . ?
O3H Mn8H O4H 94.4(3) . . ?
O2G Mn8H O4H 86.0(2) . . ?
O1H Mn8H N2G 89.5(3) . . ?
N1H Mn8H N2G 109.3(3) . . ?
O3H Mn8H N2G 92.0(3) . . ?
O2G Mn8H N2G 73.8(3) . . ?
O4H Mn8H N2G 159.2(3) . . ?
O4H S1H C12H 105.2(5) . . ?
O4H S1H C13H 103.1(5) . . ?
C12H S1H C13H 98.5(6) . . ?
C1H O1H Mn8H 129.7(6) . . ?
C7H O2H Mn1A 121.7(6) . . ?
C8H O3H Mn8H 113.5(6) . . ?
S1H O4H Mn8H 126.4(4) . . ?
C7H N1H N2H 114.8(7) . . ?
C7H N1H Mn8H 130.1(6) . . ?
N2H N1H Mn8H 114.6(5) . . ?
C8H N2H N1H 110.5(7) . . ?
C8H N2H Mn1A 138.8(6) . . ?
N1H N2H Mn1A 108.6(5) . . ?
O1H C1H C6H 119.1(8) . . ?
O1H C1H C2H 124.2(8) . . ?
C6H C1H C2H 116.7(8) . . ?
C3H C2H C1H 119.5(8) . . ?
C3H C2H C7H 118.2(8) . . ?
C1H C2H C7H 122.3(8) . . ?
C4H C3H C2H 121.2(9) . . ?
C3H C4H C5H 119.0(9) . . ?
C6H C5H C4H 120.1(9) . . ?
C5H C6H C1H 123.4(9) . . ?
O2H C7H N1H 120.3(8) . . ?
O2H C7H C2H 118.6(8) . . ?
N1H C7H C2H 121.1(8) . . ?
O3H C8H N2H 121.7(9) . . ?
O3H C8H C9H 119.7(9) . . ?
N2H C8H C9H 118.6(8) . . ?
C11H C9H C8H 108.7(8) . . ?
C11H C9H C10H 110.3(9) . . ?
C8H C9H C10H 112.3(8) . . ?
O1L Mn1L N1L 90.3(3) . . ?
O1L Mn1L O3L 168.7(3) . . ?
N1L Mn1L O3L 79.1(3) . . ?
O1L Mn1L O2S 96.8(3) . . ?
N1L Mn1L O2S 172.0(3) . . ?
O3L Mn1L O2S 94.0(3) . . ?
O1L Mn1L O4L 84.3(3) . . ?
N1L Mn1L O4L 92.9(3) . . ?
O3L Mn1L O4L 100.1(3) . . ?
O2S Mn1L O4L 84.1(3) . . ?
O1L Mn1L N2S 87.8(3) . . ?
N1L Mn1L N2S 110.7(3) . . ?
O3L Mn1L N2S 92.3(3) . . ?
O2S Mn1L N2S 73.4(2) . . ?
O4L Mn1L N2S 155.1(3) . . ?
O4L S1L C12L 106.9(5) . . ?
O4L S1L C13L 105.5(5) . . ?
C12L S1L C13L 97.3(6) . . ?
C1L O1L Mn1L 128.3(5) . . ?
C7L O2L Mn2M 122.2(6) . . ?
C8L O3L Mn1L 113.2(6) . . ?
S1L O4L Mn1L 141.7(4) . . ?
C7L N1L N2L 113.7(7) . . ?
C7L N1L Mn1L 130.3(6) . . ?
N2L N1L Mn1L 115.2(5) . . ?
C8L N2L N1L 109.2(7) . . ?
C8L N2L Mn2M 141.1(6) . . ?
N1L N2L Mn2M 108.0(5) . . ?
O1L C1L C6L 117.5(8) . . ?
O1L C1L C2L 124.4(8) . . ?
C6L C1L C2L 117.9(8) . . ?
C3L C2L C1L 119.9(8) . . ?
C3L C2L C7L 116.8(8) . . ?
C1L C2L C7L 123.3(8) . . ?
C4L C3L C2L 121.6(9) . . ?
C3L C4L C5L 119.1(9) . . ?
C4L C5L C6L 120.0(9) . . ?
C5L C6L C1L 121.3(9) . . ?
O2L C7L N1L 122.2(8) . . ?
O2L C7L C2L 118.5(8) . . ?
N1L C7L C2L 119.2(8) . . ?
N2L C8L O3L 122.6(8) . . ?
N2L C8L C9L 118.5(8) . . ?
O3L C8L C9L 118.8(8) . . ?
C8L C9L C11L 111.6(8) . . ?
C8L C9L C10L 109.3(8) . . ?
C11L C9L C10L 110.1(8) . . ?
O1M Mn2M O3M 170.4(3) . . ?
O1M Mn2M N1M 90.5(3) . . ?
O3M Mn2M N1M 80.2(3) . . ?
O1M Mn2M O2L 93.4(3) . . ?
O3M Mn2M O2L 95.8(3) . . ?
N1M Mn2M O2L 175.8(3) . . ?
O1M Mn2M O4M 90.9(3) . . ?
O3M Mn2M O4M 87.1(3) . . ?
N1M Mn2M O4M 94.2(3) . . ?
O2L Mn2M O4M 84.1(3) . . ?
O1M Mn2M N2L 94.0(3) . . ?
O3M Mn2M N2L 91.4(3) . . ?
N1M Mn2M N2L 107.5(3) . . ?
O2L Mn2M N2L 73.8(2) . . ?
O4M Mn2M N2L 157.7(3) . . ?
O4M S11M C13M 114.5(7) . . ?
O4M S11M C12M 106.6(6) . . ?
C13M S11M C12M 101.1(8) . . ?
O4M S12M C13M 118.6(10) . . ?
O4M S12M C12M 107.2(8) . . ?
C13M S12M C12M 99.1(9) . . ?
C1M O1M Mn2M 130.7(6) . . ?
C7M O2M Mn3N 122.8(6) . . ?
C8M O3M Mn2M 112.4(6) . . ?
S12M O4M S11M 47.3(5) . . ?
S12M O4M Mn2M 143.8(6) . . ?
S11M O4M Mn2M 125.8(5) . . ?
C7M N1M N2M 114.3(7) . . ?
C7M N1M Mn2M 130.7(6) . . ?
N2M N1M Mn2M 113.8(6) . . ?
C8M N2M N1M 109.0(7) . . ?
C8M N2M Mn3N 142.9(6) . . ?
N1M N2M Mn3N 107.6(5) . . ?
O1M C1M C6M 118.3(8) . . ?
O1M C1M C2M 123.9(8) . . ?
C6M C1M C2M 117.9(9) . . ?
C3M C2M C1M 118.9(8) . . ?
C3M C2M C7M 117.8(8) . . ?
C1M C2M C7M 123.3(8) . . ?
C4M C3M C2M 122.6(9) . . ?
C5M C4M C3M 117.3(10) . . ?
C6M C5M C4M 122.8(9) . . ?
C5M C6M C1M 120.5(9) . . ?
O2M C7M N1M 121.0(8) . . ?
O2M C7M C2M 118.9(8) . . ?
N1M C7M C2M 120.1(8) . . ?
N2M C8M O3M 124.1(9) . . ?
N2M C8M C9M 117.4(8) . . ?
O3M C8M C9M 118.5(9) . . ?
C10M C9M C8M 113.0(9) . . ?
C10M C9M C11M 108.5(10) . . ?
C8M C9M C11M 109.0(9) . . ?
S11M C12M S12M 37.1(5) . . ?
S12M C13M S11M 39.8(5) . . ?
O1N Mn3N O3N 170.6(3) . . ?
O1N Mn3N N1N 91.1(3) . . ?
O3N Mn3N N1N 79.6(3) . . ?
O1N Mn3N O2M 96.8(3) . . ?
O3N Mn3N O2M 92.5(3) . . ?
N1N Mn3N O2M 172.2(3) . . ?
O1N Mn3N O4N 89.6(3) . . ?
O3N Mn3N O4N 89.8(3) . . ?
N1N Mn3N O4N 94.7(3) . . ?
O2M Mn3N O4N 84.8(3) . . ?
O1N Mn3N N2M 90.1(3) . . ?
O3N Mn3N N2M 93.9(3) . . ?
N1N Mn3N N2M 106.7(3) . . ?
O2M Mn3N N2M 73.9(3) . . ?
O4N Mn3N N2M 158.5(3) . . ?
O4N S11N C12N 112.1(7) . . ?
O4N S11N C131 111.4(9) . . ?
C12N S11N C131 99.9(9) . . ?
O4N S11N C132 94.8(8) . . ?
C12N S11N C132 88.1(9) . . ?
C131 S11N C132 26.4(9) . . ?
O4N S12N C12N 127.6(11) . . ?
O4N S12N C132 107.2(11) . . ?
C12N S12N C132 98.7(11) . . ?
O4N S12N C131 96.2(10) . . ?
C12N S12N C131 89.3(10) . . ?
C132 S12N C131 24.2(9) . . ?
C1N O1N Mn3N 129.8(6) . . ?
C7N O2N Mn4O 121.8(6) . . ?
C8N O3N Mn3N 114.4(6) . . ?
S12N O4N S11N 52.4(6) . . ?
S12N O4N Mn3N 136.8(7) . . ?
S11N O4N Mn3N 124.4(5) . . ?
C7N N1N N2N 113.8(7) . . ?
C7N N1N Mn3N 130.8(6) . . ?
N2N N1N Mn3N 115.0(6) . . ?
C8N N2N N1N 108.2(7) . . ?
C8N N2N Mn4O 142.4(6) . . ?
N1N N2N Mn4O 109.4(5) . . ?
O1N C1N C6N 118.0(9) . . ?
O1N C1N C2N 125.2(9) . . ?
C6N C1N C2N 116.8(9) . . ?
C3N C2N C1N 119.0(9) . . ?
C3N C2N C7N 118.2(9) . . ?
C1N C2N C7N 122.8(9) . . ?
C4N C3N C2N 121.7(10) . . ?
C3N C4N C5N 119.3(11) . . ?
C6N C5N C4N 120.0(11) . . ?
C5N C6N C1N 123.1(10) . . ?
O2N C7N N1N 120.9(8) . . ?
O2N C7N C2N 119.3(8) . . ?
N1N C7N C2N 119.8(8) . . ?
N2N C8N O3N 122.4(8) . . ?
N2N C8N C9N 120.6(8) . . ?
O3N C8N C9N 116.9(8) . . ?
C10N C9N C8N 107.4(9) . . ?
C10N C9N C11N 113.4(11) . . ?
C8N C9N C11N 110.7(9) . . ?
S12N C12N S11N 44.3(6) . . ?
C132 C131 S11N 93(3) . . ?
C132 C131 S12N 57(2) . . ?
S11N C131 S12N 35.4(6) . . ?
C131 C132 S12N 98(3) . . ?
C131 C132 S11N 61(2) . . ?
S12N C132 S11N 37.6(6) . . ?
O1O Mn4O O3O 169.5(3) . . ?
O1O Mn4O N1O 90.4(3) . . ?
O3O Mn4O N1O 79.9(3) . . ?
O1O Mn4O O2N 96.6(3) . . ?
O3O Mn4O O2N 93.3(3) . . ?
N1O Mn4O O2N 172.0(3) . . ?
O1O Mn4O O4O 89.3(3) . . ?
O3O Mn4O O4O 88.0(3) . . ?
N1O Mn4O O4O 98.5(3) . . ?
O2N Mn4O O4O 85.3(3) . . ?
O1O Mn4O N2N 92.4(3) . . ?
O3O Mn4O N2N 93.7(3) . . ?
N1O Mn4O N2N 102.0(3) . . ?
O2N Mn4O N2N 74.0(3) . . ?
O4O Mn4O N2N 159.4(3) . . ?
O4O S1O C12O 107.0(5) . . ?
O4O S1O C13O 107.7(5) . . ?
C12O S1O C13O 96.2(6) . . ?
C1O O1O Mn4O 129.3(6) . . ?
C7O O2O Mn5P 119.6(6) . . ?
C8O O3O Mn4O 112.7(6) . . ?
S1O O4O Mn4O 140.2(5) . . ?
C7O N1O N2O 112.2(8) . . ?
C7O N1O Mn4O 131.9(7) . . ?
N2O N1O Mn4O 115.5(6) . . ?
C8O N2O N1O 108.4(8) . . ?
C8O N2O Mn5P 140.8(7) . . ?
N1O N2O Mn5P 110.9(6) . . ?
O1O C1O C2O 124.7(9) . . ?
O1O C1O C6O 116.2(9) . . ?
C2O C1O C6O 119.1(10) . . ?
C1O C2O C3O 118.4(10) . . ?
C1O C2O C7O 124.3(9) . . ?
C3O C2O C7O 117.3(10) . . ?
C4O C3O C2O 121.7(11) . . ?
C3O C4O C5O 118.6(12) . . ?
C6O C5O C4O 122.5(12) . . ?
C5O C6O C1O 119.4(11) . . ?
O2O C7O N1O 121.9(9) . . ?
O2O C7O C2O 119.7(9) . . ?
N1O C7O C2O 118.3(9) . . ?
O3O C8O N2O 123.5(9) . . ?
O3O C8O C9O 117.7(9) . . ?
N2O C8O C9O 118.8(9) . . ?
C10O C9O C8O 110.6(10) . . ?
C10O C9O C11O 112.9(11) . . ?
C8O C9O C11O 107.2(10) . . ?
O1P Mn5P O3P 170.2(3) . . ?
O1P Mn5P N1P 90.1(3) . . ?
O3P Mn5P N1P 80.1(3) . . ?
O1P Mn5P O2O 93.0(3) . . ?
O3P Mn5P O2O 96.7(3) . . ?
N1P Mn5P O2O 175.0(3) . . ?
O1P Mn5P O4P 92.0(3) . . ?
O3P Mn5P O4P 88.2(3) . . ?
N1P Mn5P O4P 94.6(3) . . ?
O2O Mn5P O4P 81.5(3) . . ?
O1P Mn5P N2O 94.7(3) . . ?
O3P Mn5P N2O 89.2(3) . . ?
N1P Mn5P N2O 109.8(3) . . ?
O2O Mn5P N2O 73.8(3) . . ?
O4P Mn5P N2O 154.6(3) . . ?
O4P S11P C13P 105.6(9) . . ?
O4P S11P C12P 101.3(7) . . ?
C13P S11P C12P 108.8(11) . . ?
O4P S12P C13P 117.0(12) . . ?
O4P S12P C12P 103.1(8) . . ?
C13P S12P C12P 109.8(11) . . ?
C1P O1P Mn5P 129.6(6) . . ?
C7P O2P Mn6Q 120.5(6) . . ?
C8P O3P Mn5P 112.4(6) . . ?
S12P O4P S11P 45.2(4) . . ?
S12P O4P Mn5P 160.9(6) . . ?
S11P O4P Mn5P 117.6(5) . . ?
C7P N1P N2P 110.7(8) . . ?
C7P N1P Mn5P 133.3(7) . . ?
N2P N1P Mn5P 115.9(6) . . ?
C8P N2P N1P 108.1(8) . . ?
C8P N2P Mn6Q 140.5(7) . . ?
N1P N2P Mn6Q 111.1(5) . . ?
O1P C1P C2P 125.4(8) . . ?
O1P C1P C6P 116.4(9) . . ?
C2P C1P C6P 118.2(9) . . ?
C1P C2P C3P 120.4(9) . . ?
C1P C2P C7P 123.5(9) . . ?
C3P C2P C7P 115.9(9) . . ?
C4P C3P C2P 120.7(10) . . ?
C3P C4P C5P 118.9(10) . . ?
C6P C5P C4P 120.4(9) . . ?
C5P C6P C1P 121.3(10) . . ?
O2P C7P N1P 122.8(9) . . ?
O2P C7P C2P 119.8(8) . . ?
N1P C7P C2P 117.4(9) . . ?
O3P C8P N2P 123.0(8) . . ?
O3P C8P C9P 119.9(9) . . ?
N2P C8P C9P 117.0(9) . . ?
C11P C9P C10P 110.1(11) . . ?
C11P C9P C8P 111.5(10) . . ?
C10P C9P C8P 108.6(10) . . ?
S11P C12P S12P 38.6(5) . . ?
S12P C13P S11P 43.2(7) . . ?
O1Q Mn6Q N1Q 90.9(3) . . ?
O1Q Mn6Q O3Q 169.6(3) . . ?
N1Q Mn6Q O3Q 78.8(3) . . ?
O1Q Mn6Q O2P 95.1(3) . . ?
N1Q Mn6Q O2P 173.9(3) . . ?
O3Q Mn6Q O2P 95.2(3) . . ?
O1Q Mn6Q O4Q 88.9(3) . . ?
N1Q Mn6Q O4Q 94.2(3) . . ?
O3Q Mn6Q O4Q 93.4(3) . . ?
O2P Mn6Q O4Q 85.3(3) . . ?
O1Q Mn6Q N2P 91.4(3) . . ?
N1Q Mn6Q N2P 107.1(3) . . ?
O3Q Mn6Q N2P 90.1(3) . . ?
O2P Mn6Q N2P 73.5(3) . . ?
O4Q Mn6Q N2P 158.7(3) . . ?
O4Q S1Q C12Q 106.4(6) . . ?
O4Q S1Q C13Q 104.5(6) . . ?
C12Q S1Q C13Q 97.6(7) . . ?
C1Q O1Q Mn6Q 128.1(6) . . ?
C7Q O2Q Mn7R 121.3(6) . . ?
C8Q O3Q Mn6Q 113.8(6) . . ?
S1Q O4Q Mn6Q 120.9(4) . . ?
C7Q N1Q N2Q 112.4(7) . . ?
C7Q N1Q Mn6Q 131.2(6) . . ?
N2Q N1Q Mn6Q 116.1(6) . . ?
C8Q N2Q N1Q 107.6(7) . . ?
C8Q N2Q Mn7R 141.7(6) . . ?
N1Q N2Q Mn7R 108.8(5) . . ?
O1Q C1Q C2Q 125.0(9) . . ?
O1Q C1Q C6Q 117.4(8) . . ?
C2Q C1Q C6Q 117.6(9) . . ?
C1Q C2Q C3Q 120.1(9) . . ?
C1Q C2Q C7Q 123.3(9) . . ?
C3Q C2Q C7Q 116.6(8) . . ?
C4Q C3Q C2Q 121.3(10) . . ?
C5Q C4Q C3Q 118.8(11) . . ?
C4Q C5Q C6Q 122.0(10) . . ?
C5Q C6Q C1Q 120.2(10) . . ?
O2Q C7Q N1Q 123.0(9) . . ?
O2Q C7Q C2Q 118.4(9) . . ?
N1Q C7Q C2Q 118.5(8) . . ?
O3Q C8Q N2Q 123.3(9) . . ?
O3Q C8Q C9Q 116.9(9) . . ?
N2Q C8Q C9Q 119.8(8) . . ?
C10Q C9Q C8Q 109.3(9) . . ?
C10Q C9Q C11Q 110.0(10) . . ?
C8Q C9Q C11Q 110.7(9) . . ?
O1R Mn7R O3R 169.9(3) . . ?
O1R Mn7R N1R 90.8(3) . . ?
O3R Mn7R N1R 79.9(3) . . ?
O1R Mn7R O2Q 95.4(3) . . ?
O3R Mn7R O2Q 93.9(3) . . ?
N1R Mn7R O2Q 173.8(3) . . ?
O1R Mn7R N2Q 90.3(3) . . ?
O3R Mn7R N2Q 96.0(3) . . ?
N1R Mn7R N2Q 106.6(3) . . ?
O2Q Mn7R N2Q 74.5(3) . . ?
O1R Mn7R O4R 89.7(3) . . ?
O3R Mn7R O4R 86.9(3) . . ?
N1R Mn7R O4R 93.0(3) . . ?
O2Q Mn7R O4R 86.0(3) . . ?
N2Q Mn7R O4R 160.5(3) . . ?
O4R S1R C13R 105.7(5) . . ?
O4R S1R C12R 105.2(5) . . ?
C13R S1R C12R 98.4(6) . . ?
C1R O1R Mn7R 130.0(6) . . ?
C7R O2R Mn8S 120.9(6) . . ?
C8R O3R Mn7R 114.1(6) . . ?
S1R O4R Mn7R 121.6(4) . . ?
C7R N1R N2R 114.0(7) . . ?
C7R N1R Mn7R 131.3(6) . . ?
N2R N1R Mn7R 114.7(6) . . ?
C8R N2R N1R 109.6(7) . . ?
C8R N2R Mn8S 141.7(6) . . ?
N1R N2R Mn8S 108.5(5) . . ?
O1R C1R C6R 117.6(8) . . ?
O1R C1R C2R 124.4(8) . . ?
C6R C1R C2R 118.0(9) . . ?
C3R C2R C1R 119.0(8) . . ?
C3R C2R C7R 117.1(8) . . ?
C1R C2R C7R 123.8(9) . . ?
C4R C3R C2R 121.7(9) . . ?
C3R C4R C5R 119.1(10) . . ?
C6R C5R C4R 120.0(9) . . ?
C5R C6R C1R 122.1(9) . . ?
O2R C7R N1R 121.7(8) . . ?
O2R C7R C2R 119.1(8) . . ?
N1R C7R C2R 119.1(8) . . ?
N2R C8R O3R 121.4(9) . . ?
N2R C8R C9R 119.8(9) . . ?
O3R C8R C9R 118.5(9) . . ?
C8R C9R C11R 111.1(8) . . ?
C8R C9R C10R 109.6(8) . . ?
C11R C9R C10R 109.6(9) . . ?
O1S Mn8S O3S 170.1(3) . . ?
O1S Mn8S N1S 90.6(3) . . ?
O3S Mn8S N1S 80.0(3) . . ?
O1S Mn8S O2R 95.5(3) . . ?
O3S Mn8S O2R 93.9(3) . . ?
N1S Mn8S O2R 173.9(3) . . ?
O1S Mn8S O4S 88.7(3) . . ?
O3S Mn8S O4S 89.0(3) . . ?
N1S Mn8S O4S 95.4(3) . . ?
O2R Mn8S O4S 85.0(3) . . ?
O1S Mn8S N2R 92.7(3) . . ?
O3S Mn8S N2R 92.8(3) . . ?
N1S Mn8S N2R 105.0(3) . . ?
O2R Mn8S N2R 74.5(3) . . ?
O4S Mn8S N2R 159.5(3) . . ?
O4S S11S C12S 105.7(6) . . ?
O4S S11S C13S 104.4(6) . . ?
C12S S11S C13S 97.5(7) . . ?
O4S S12S C12S 124(2) . . ?
O4S S12S C13S 112.7(19) . . ?
C12S S12S C13S 100.0(19) . . ?
C1S O1S Mn8S 129.2(5) . . ?
C7S O2S Mn1L 121.0(5) . . ?
C8S O3S Mn8S 112.0(6) . . ?
S12S O4S S11S 47.2(17) . . ?
S12S O4S Mn8S 154.3(12) . . ?
S11S O4S Mn8S 119.9(5) . . ?
C7S N1S N2S 113.0(7) . . ?
C7S N1S Mn8S 131.9(6) . . ?
N2S N1S Mn8S 115.1(5) . . ?
C8S N2S N1S 108.8(7) . . ?
C8S N2S Mn1L 141.1(6) . . ?
N1S N2S Mn1L 109.8(5) . . ?
O1S C1S C6S 117.3(8) . . ?
O1S C1S C2S 124.4(8) . . ?
C6S C1S C2S 118.3(9) . . ?
C3S C2S C1S 118.9(8) . . ?
C3S C2S C7S 117.9(8) . . ?
C1S C2S C7S 123.2(8) . . ?
C4S C3S C2S 121.8(9) . . ?
C3S C4S C5S 118.8(9) . . ?
C6S C5S C4S 120.3(9) . . ?
C5S C6S C1S 121.8(9) . . ?
O2S C7S N1S 121.8(8) . . ?
O2S C7S C2S 119.3(8) . . ?
N1S C7S C2S 118.9(8) . . ?
N2S C8S O3S 123.7(9) . . ?
N2S C8S C9S 119.0(9) . . ?
O3S C8S C9S 117.2(9) . . ?
C8S C9S C10S 110.9(9) . . ?
C8S C9S C11S 108.5(10) . . ?
C10S C9S C11S 110.7(10) . . ?
S12S C12S S11S 40.1(14) . . ?
S11S C13S S12S 37.6(12) . . ?
O1Z S11Z C1Z 105.1(7) . . ?
O1Z S11Z C2Z 104.6(6) . . ?
C1Z S11Z C2Z 97.7(8) . . ?
C1Z S12Z O1Z 118.4(13) . . ?
C1Z S12Z C2Z 122.6(13) . . ?
O1Z S12Z C2Z 103.2(10) . . ?
S11Z O1Z S12Z 41.3(5) . . ?
S12Z C1Z S11Z 40.6(8) . . ?
S12Z C2Z S11Z 37.1(6) . . ?
O2Z S2Z C3Z 105.8(8) . . ?
O2Z S2Z C4Z 105.5(8) . . ?
C3Z S2Z C4Z 96.7(9) . . ?
O3Z S31Z C5Z 102.6(9) . . ?
O3Z S31Z C6Z 105.7(8) . . ?
C5Z S31Z C6Z 97.1(8) . . ?
C6Z S32Z O3Z 102(2) . . ?
C6Z S32Z C5Z 91.8(19) . . ?
O3Z S32Z C5Z 83.9(18) . . ?
S31Z O3Z S32Z 64.7(14) . . ?
S31Z C5Z S32Z 53.7(12) . . ?
S32Z C6Z S31Z 60.0(15) . . ?
O4Z S4Z C7Z 106.2(6) . . ?
O4Z S4Z C8Z 106.1(7) . . ?
C7Z S4Z C8Z 98.0(7) . . ?
O5Z S5Z C10Z 107.4(9) . . ?
O5Z S5Z C9Z 107.9(7) . . ?
C10Z S5Z C9Z 98.7(10) . . ?
O6Z S61Z C11Z 102.1(11) . . ?
O6Z S61Z C12Z 108.8(9) . . ?
C11Z S61Z C12Z 86.4(11) . . ?
C11Z S62Z O6Z 107.5(16) . . ?
C11Z S62Z C12Z 97.5(17) . . ?
O6Z S62Z C12Z 85.7(9) . . ?
S61Z O6Z S62Z 57.6(6) . . ?
S62Z C11Z S61Z 67.7(15) . . ?
S61Z C12Z S62Z 51.1(7) . . ?
O7Z S7Z C13Z 104.7(8) . . ?
O7Z S7Z C14Z 107.4(7) . . ?
C13Z S7Z C14Z 97.0(8) . . ?
O8Z S81Z C15Z 110.0(9) . . ?
O8Z S81Z C16Z 106.5(10) . . ?
C15Z S81Z C16Z 95.7(9) . . ?
O8Z S82Z C16Z 106.7(12) . . ?
O8Z S82Z C15Z 102.4(12) . . ?
C16Z S82Z C15Z 101.3(12) . . ?
S81Z O8Z S82Z 54.8(8) . . ?
S81Z C15Z S82Z 47.1(7) . . ?
S82Z C16Z S81Z 45.7(7) . . ?
O9Z S91Z C17Z 112.5(8) . . ?
O9Z S91Z C18Z 108.7(6) . . ?
C17Z S91Z C18Z 102.6(9) . . ?
O9Z S92Z C17Z 117.4(11) . . ?
O9Z S92Z C18Z 105.3(8) . . ?
C17Z S92Z C18Z 107.5(10) . . ?
S91Z O9Z S92Z 43.5(5) . . ?
S92Z C17Z S91Z 39.2(6) . . ?
S91Z C18Z S92Z 36.2(4) . . ?
O10Z S101 C19Z 113.1(11) . . ?
O10Z S101 C20Z 100.4(13) . . ?
C19Z S101 C20Z 103.0(13) . . ?
C19Z S102 C20Z 104(3) . . ?
S102 C19Z S101 70(2) . . ?
S101 C20Z S102 56.8(17) . . ?
O11Z S111 C22Z 104.5(13) . . ?
O11Z S111 C21Z 104.9(11) . . ?
C22Z S111 C21Z 101.1(11) . . ?
C22Z S112 O11Z 97(2) . . ?
C22Z S112 C21Z 103(2) . . ?
O11Z S112 C21Z 81.5(15) . . ?
S111 O11Z S112 55.6(12) . . ?
S111 C21Z S112 52.5(12) . . ?
S112 C22Z S111 64.3(18) . . ?
O12Z S121 C24Z 114.9(15) . . ?
O12Z S121 C23Z 105.5(17) . . ?
C24Z S121 C23Z 96.1(16) . . ?
O13Z S131 C26Z 106.8(11) . . ?
O13Z S131 C25Z 104.1(11) . . ?
C26Z S131 C25Z 97.7(11) . . ?
C25Z S132 O13Z 108.9(16) . . ?
C25Z S132 C26Z 103.2(16) . . ?
O13Z S132 C26Z 91.4(14) . . ?
S131 O13Z S132 57.4(11) . . ?
S132 C25Z S131 50.1(10) . . ?
S131 C26Z S132 50.0(9) . . ?
O14Z S141 C28Z 116.9(10) . . ?
O14Z S141 C27Z 107.8(9) . . ?
C28Z S141 C27Z 95.3(9) . . ?
O14Z S142 C28Z 125.1(13) . . ?
O14Z S142 C27Z 107.2(11) . . ?
C28Z S142 C27Z 94.3(11) . . ?
S142 O14Z S141 49.4(8) . . ?
S141 C27Z S142 35.1(5) . . ?
S142 C28Z S141 37.4(6) . . ?
O15Z S151 C29Z 106.8(9) . . ?
O15Z S151 C30Z 103.0(9) . . ?
C29Z S151 C30Z 99.0(8) . . ?
C29Z S152 O15Z 97(3) . . ?
C29Z S152 C30Z 94(3) . . ?
O15Z S152 C30Z 88(2) . . ?
S151 O15Z S152 63.0(19) . . ?
S152 C29Z S151 58.5(18) . . ?
S151 C30Z S152 53.5(16) . . ?
O161 S161 C31Z 106.0(9) . . ?
O161 S161 C32Z 106.7(9) . . ?
C31Z S161 C32Z 97.4(8) . . ?
O161 S161 O162 27.2(9) . . ?
C31Z S161 O162 88.5(10) . . ?
C32Z S161 O162 88.9(9) . . ?
O162 S162 C31Z 121.2(15) . . ?
O162 S162 O161 31.7(11) . . ?
C31Z S162 O161 100.1(10) . . ?
O162 S162 C32Z 110.6(13) . . ?
C31Z S162 C32Z 102.5(10) . . ?
O161 S162 C32Z 95.9(9) . . ?
O162 O161 S161 106(2) . . ?
O162 O161 S162 50.5(19) . . ?
S161 O161 S162 55.9(7) . . ?
O161 O162 S162 98(2) . . ?
O161 O162 S161 46.7(17) . . ?
S162 O162 S161 51.4(10) . . ?
S162 C31Z S161 55.4(7) . . ?
S161 C32Z S162 48.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A O1A 1.889(6) . ?
Mn1A N1A 1.921(7) . ?
Mn1A O3A 1.923(6) . ?
Mn1A O2H 1.947(6) . ?
Mn1A O4A 2.239(7) . ?
Mn1A N2H 2.262(8) . ?
S1A O4A 1.509(7) . ?
S1A C13A 1.754(19) . ?
S1A C12A 1.803(14) . ?
O1A C1A 1.321(11) . ?
O2A C7A 1.257(10) . ?
O2A Mn2B 1.981(6) . ?
O3A C8A 1.283(10) . ?
N1A C7A 1.307(11) . ?
N1A N2A 1.435(10) . ?
N2A C8A 1.302(12) . ?
N2A Mn2B 2.234(8) . ?
C1A C2A 1.390(12) . ?
C1A C6A 1.392(13) . ?
C2A C3A 1.390(13) . ?
C2A C7A 1.491(12) . ?
C3A C4A 1.371(12) . ?
C4A C5A 1.393(14) . ?
C5A C6A 1.377(14) . ?
C8A C9A 1.507(13) . ?
C9A C11A 1.40(2) . ?
C9A C10A 1.47(2) . ?
Mn2B O1B 1.860(7) . ?
Mn2B O3B 1.901(7) . ?
Mn2B N1B 1.950(7) . ?
Mn2B O4B 2.205(7) . ?
S11B O4B 1.514(9) . ?
S11B C12B 1.793(18) . ?
S11B C13B 1.822(14) . ?
S12B O4B 1.337(15) . ?
S12B C12B 1.48(2) . ?
S12B C13B 1.84(2) . ?
O1B C1B 1.291(12) . ?
O2B C7B 1.297(10) . ?
O2B Mn3C 1.992(6) . ?
O3B C8B 1.299(10) . ?
N1B C7B 1.290(12) . ?
N1B N2B 1.431(10) . ?
N2B C8B 1.298(12) . ?
N2B Mn3C 2.263(7) . ?
C1B C6B 1.381(14) . ?
C1B C2B 1.428(12) . ?
C2B C3B 1.369(15) . ?
C2B C7B 1.464(13) . ?
C3B C4B 1.369(17) . ?
C4B C5B 1.371(18) . ?
C5B C6B 1.341(17) . ?
C8B C9B 1.494(14) . ?
C9B C10B 1.47(2) . ?
C9B C11B 1.51(2) . ?
Mn3C O1C 1.861(6) . ?
Mn3C O3C 1.925(7) . ?
Mn3C N1C 1.940(8) . ?
Mn3C O4C 2.221(7) . ?
S1C O4C 1.502(7) . ?
S1C C12C 1.776(12) . ?
S1C C13C 1.782(14) . ?
O1C C1C 1.321(11) . ?
O2C C7C 1.273(11) . ?
O2C Mn4D 1.947(6) . ?
O3C C8C 1.304(10) . ?
N1C C7C 1.307(12) . ?
N1C N2C 1.428(10) . ?
N2C C8C 1.285(12) . ?
N2C Mn4D 2.277(8) . ?
C1C C6C 1.387(13) . ?
C1C C2C 1.430(13) . ?
C2C C3C 1.397(14) . ?
C2C C7C 1.462(13) . ?
C3C C4C 1.343(14) . ?
C4C C5C 1.384(15) . ?
C5C C6C 1.350(15) . ?
C8C C9C 1.514(13) . ?
C9C C11C 1.486(14) . ?
C9C C10C 1.518(14) . ?
Mn4D O1D 1.857(6) . ?
Mn4D O3D 1.911(6) . ?
Mn4D N1D 1.935(7) . ?
Mn4D O4D 2.213(7) . ?
S1D O4D 1.506(8) . ?
S1D C12D 1.791(14) . ?
S1D C13D 1.800(14) . ?
O1D C1D 1.318(11) . ?
O2D C7D 1.286(10) . ?
O2D Mn5E 1.964(6) . ?
O3D C8D 1.311(10) . ?
N1D C7D 1.320(11) . ?
N1D N2D 1.415(10) . ?
N2D C8D 1.270(11) . ?
N2D Mn5E 2.226(8) . ?
C1D C2D 1.381(13) . ?
C1D C6D 1.404(13) . ?
C2D C3D 1.388(13) . ?
C2D C7D 1.460(12) . ?
C3D C4D 1.375(14) . ?
C4D C5D 1.372(15) . ?
C5D C6D 1.365(14) . ?
C8D C9D 1.513(13) . ?
C9D C10D 1.522(14) . ?
C9D C11D 1.527(15) . ?
Mn5E O1E 1.853(7) . ?
Mn5E O3E 1.918(7) . ?
Mn5E N1E 1.934(7) . ?
Mn5E O4E 2.263(7) . ?
S1E O4E 1.514(7) . ?
S1E C12E 1.791(13) . ?
S1E C13E 1.792(14) . ?
O1E C1E 1.324(11) . ?
O2E C7E 1.284(11) . ?
O2E Mn6F 1.935(7) . ?
O3E C8E 1.302(11) . ?
N1E C7E 1.306(11) . ?
N1E N2E 1.417(10) . ?
N2E C8E 1.288(12) . ?
N2E Mn6F 2.284(7) . ?
C1E C2E 1.388(13) . ?
C1E C6E 1.400(14) . ?
C2E C3E 1.383(13) . ?
C2E C7E 1.479(13) . ?
C3E C4E 1.368(14) . ?
C4E C5E 1.375(15) . ?
C5E C6E 1.393(15) . ?
C8E C9E 1.513(14) . ?
C9E C11E 1.508(14) . ?
C9E C10E 1.524(15) . ?
Mn6F O1F 1.885(7) . ?
Mn6F O3F 1.914(6) . ?
Mn6F N1F 1.939(8) . ?
Mn6F O4F 2.206(7) . ?
S1F O4F 1.489(8) . ?
S1F C12F 1.783(14) . ?
S1F C13F 1.807(17) . ?
O1F C1F 1.330(12) . ?
O2F C7F 1.283(10) . ?
O2F Mn7G 1.956(6) . ?
O3F C8F 1.293(10) . ?
N1F C7F 1.310(12) . ?
N1F N2F 1.436(10) . ?
N2F C8F 1.297(12) . ?
N2F Mn7G 2.290(8) . ?
C1F C6F 1.407(13) . ?
C1F C2F 1.415(13) . ?
C2F C3F 1.387(14) . ?
C2F C7F 1.468(12) . ?
C3F C4F 1.378(13) . ?
C4F C5F 1.389(14) . ?
C5F C6F 1.356(14) . ?
C8F C9F 1.504(13) . ?
C9F C10F 1.495(14) . ?
C9F C11F 1.530(14) . ?
Mn7G O1G 1.845(7) . ?
Mn7G O3G 1.901(7) . ?
Mn7G N1G 1.938(7) . ?
Mn7G O4G 2.223(8) . ?
S1G O4G 1.489(8) . ?
S1G C13G 1.775(15) . ?
S1G C12G 1.782(13) . ?
O1G C1G 1.303(12) . ?
O2G C7G 1.279(10) . ?
O2G Mn8H 1.978(6) . ?
O3G C8G 1.288(11) . ?
N1G C7G 1.309(11) . ?
N1G N2G 1.403(10) . ?
N2G C8G 1.291(11) . ?
N2G Mn8H 2.261(8) . ?
C1G C6G 1.399(13) . ?
C1G C2G 1.421(13) . ?
C2G C3G 1.363(12) . ?
C2G C7G 1.458(12) . ?
C3G C4G 1.369(13) . ?
C4G C5G 1.382(14) . ?
C5G C6G 1.358(15) . ?
C8G C9G 1.484(15) . ?
C9G C11G 1.512(18) . ?
C9G C10G 1.549(18) . ?
Mn8H O1H 1.868(7) . ?
Mn8H N1H 1.934(7) . ?
Mn8H O3H 1.935(7) . ?
Mn8H O4H 2.257(7) . ?
S1H O4H 1.502(7) . ?
S1H C12H 1.783(13) . ?
S1H C13H 1.796(13) . ?
O1H C1H 1.317(11) . ?
O2H C7H 1.278(10) . ?
O3H C8H 1.281(11) . ?
N1H C7H 1.321(11) . ?
N1H N2H 1.397(9) . ?
N2H C8H 1.299(12) . ?
C1H C6H 1.389(12) . ?
C1H C2H 1.414(12) . ?
C2H C3H 1.398(13) . ?
C2H C7H 1.450(12) . ?
C3H C4H 1.368(13) . ?
C4H C5H 1.390(13) . ?
C5H C6H 1.339(13) . ?
C8H C9H 1.502(13) . ?
C9H C11H 1.493(14) . ?
C9H C10H 1.522(14) . ?
Mn1L O1L 1.860(6) . ?
Mn1L N1L 1.934(7) . ?
Mn1L O3L 1.934(6) . ?
Mn1L O2S 1.951(6) . ?
Mn1L O4L 2.264(7) . ?
Mn1L N2S 2.266(7) . ?
S1L O4L 1.492(7) . ?
S1L C12L 1.789(14) . ?
S1L C13L 1.793(13) . ?
O1L C1L 1.328(11) . ?
O2L C7L 1.266(10) . ?
O2L Mn2M 1.951(6) . ?
O3L C8L 1.297(10) . ?
N1L C7L 1.311(11) . ?
N1L N2L 1.422(9) . ?
N2L C8L 1.283(11) . ?
N2L Mn2M 2.299(7) . ?
C1L C6L 1.395(12) . ?
C1L C2L 1.397(12) . ?
C2L C3L 1.392(13) . ?
C2L C7L 1.474(12) . ?
C3L C4L 1.369(13) . ?
C4L C5L 1.385(14) . ?
C5L C6L 1.389(13) . ?
C8L C9L 1.511(12) . ?
C9L C11L 1.527(13) . ?
C9L C10L 1.530(13) . ?
Mn2M O1M 1.853(6) . ?
Mn2M O3M 1.913(6) . ?
Mn2M N1M 1.942(7) . ?
Mn2M O4M 2.260(7) . ?
S11M O4M 1.461(8) . ?
S11M C13M 1.685(17) . ?
S11M C12M 1.775(15) . ?
S12M O4M 1.392(11) . ?
S12M C13M 1.684(19) . ?
S12M C12M 1.824(16) . ?
O1M C1M 1.331(11) . ?
O2M C7M 1.259(10) . ?
O2M Mn3N 1.947(6) . ?
O3M C8M 1.285(11) . ?
N1M C7M 1.322(12) . ?
N1M N2M 1.419(10) . ?
N2M C8M 1.283(12) . ?
N2M Mn3N 2.291(8) . ?
C1M C6M 1.402(12) . ?
C1M C2M 1.405(12) . ?
C2M C3M 1.395(13) . ?
C2M C7M 1.457(12) . ?
C3M C4M 1.373(13) . ?
C4M C5M 1.366(13) . ?
C5M C6M 1.363(13) . ?
C8M C9M 1.511(13) . ?
C9M C10M 1.504(15) . ?
C9M C11M 1.521(15) . ?
Mn3N O1N 1.847(7) . ?
Mn3N O3N 1.892(7) . ?
Mn3N N1N 1.940(7) . ?
Mn3N O4N 2.211(8) . ?
S11N O4N 1.461(8) . ?
S11N C12N 1.709(16) . ?
S11N C131 1.75(2) . ?
S11N C132 2.00(3) . ?
S12N O4N 1.354(13) . ?
S12N C12N 1.579(19) . ?
S12N C132 1.83(3) . ?
S12N C131 2.15(3) . ?
O1N C1N 1.290(12) . ?
O2N C7N 1.304(10) . ?
O2N Mn4O 1.964(6) . ?
O3N C8N 1.305(10) . ?
N1N C7N 1.312(11) . ?
N1N N2N 1.427(10) . ?
N2N C8N 1.295(11) . ?
N2N Mn4O 2.278(7) . ?
C1N C6N 1.411(14) . ?
C1N C2N 1.428(13) . ?
C2N C3N 1.394(13) . ?
C2N C7N 1.444(13) . ?
C3N C4N 1.371(15) . ?
C4N C5N 1.401(16) . ?
C5N C6N 1.337(16) . ?
C8N C9N 1.493(13) . ?
C9N C10N 1.489(17) . ?
C9N C11N 1.494(17) . ?
C131 C132 0.89(3) . ?
Mn4O O1O 1.859(7) . ?
Mn4O O3O 1.904(6) . ?
Mn4O N1O 1.932(8) . ?
Mn4O O4O 2.223(7) . ?
S1O O4O 1.516(7) . ?
S1O C12O 1.794(13) . ?
S1O C13O 1.807(12) . ?
O1O C1O 1.348(12) . ?
O2O C7O 1.281(11) . ?
O2O Mn5P 1.977(7) . ?
O3O C8O 1.294(11) . ?
N1O C7O 1.327(12) . ?
N1O N2O 1.395(10) . ?
N2O C8O 1.297(12) . ?
N2O Mn5P 2.242(8) . ?
C1O C2O 1.382(14) . ?
C1O C6O 1.408(13) . ?
C2O C3O 1.410(15) . ?
C2O C7O 1.461(14) . ?
C3O C4O 1.354(16) . ?
C4O C5O 1.362(17) . ?
C5O C6O 1.358(16) . ?
C8O C9O 1.529(14) . ?
C9O C10O 1.526(17) . ?
C9O C11O 1.540(18) . ?
Mn5P O1P 1.856(6) . ?
Mn5P O3P 1.919(7) . ?
Mn5P N1P 1.920(8) . ?
Mn5P O4P 2.233(8) . ?
S11P O4P 1.573(9) . ?
S11P C13P 1.63(2) . ?
S11P C12P 1.734(18) . ?
S12P O4P 1.455(11) . ?
S12P C13P 1.54(2) . ?
S12P C12P 1.801(19) . ?
O1P C1P 1.340(11) . ?
O2P C7P 1.256(11) . ?
O2P Mn6Q 1.966(6) . ?
O3P C8P 1.307(12) . ?
N1P C7P 1.331(12) . ?
N1P N2P 1.409(11) . ?
N2P C8P 1.311(12) . ?
N2P Mn6Q 2.235(8) . ?
C1P C2P 1.371(13) . ?
C1P C6P 1.400(13) . ?
C2P C3P 1.400(13) . ?
C2P C7P 1.484(13) . ?
C3P C4P 1.365(13) . ?
C4P C5P 1.391(15) . ?
C5P C6P 1.361(14) . ?
C8P C9P 1.499(14) . ?
C9P C11P 1.485(17) . ?
C9P C10P 1.495(17) . ?
Mn6Q O1Q 1.858(7) . ?
Mn6Q N1Q 1.913(8) . ?
Mn6Q O3Q 1.933(7) . ?
Mn6Q O4Q 2.198(7) . ?
S1Q O4Q 1.515(7) . ?
S1Q C12Q 1.792(15) . ?
S1Q C13Q 1.798(14) . ?
O1Q C1Q 1.314(11) . ?
O2Q C7Q 1.257(11) . ?
O2Q Mn7R 1.952(6) . ?
O3Q C8Q 1.274(10) . ?
N1Q C7Q 1.322(12) . ?
N1Q N2Q 1.430(10) . ?
N2Q C8Q 1.289(12) . ?
N2Q Mn7R 2.265(8) . ?
C1Q C2Q 1.391(13) . ?
C1Q C6Q 1.419(13) . ?
C2Q C3Q 1.398(13) . ?
C2Q C7Q 1.480(13) . ?
C3Q C4Q 1.374(14) . ?
C4Q C5Q 1.360(15) . ?
C5Q C6Q 1.373(15) . ?
C8Q C9Q 1.510(14) . ?
C9Q C10Q 1.508(15) . ?
C9Q C11Q 1.514(15) . ?
Mn7R O1R 1.860(6) . ?
Mn7R O3R 1.900(6) . ?
Mn7R N1R 1.932(8) . ?
Mn7R O4R 2.268(7) . ?
S1R O4R 1.478(8) . ?
S1R C13R 1.786(13) . ?
S1R C12R 1.790(14) . ?
O1R C1R 1.317(11) . ?
O2R C7R 1.278(10) . ?
O2R Mn8S 1.973(6) . ?
O3R C8R 1.306(11) . ?
N1R C7R 1.332(12) . ?
N1R N2R 1.415(9) . ?
N2R C8R 1.295(12) . ?
N2R Mn8S 2.282(8) . ?
C1R C6R 1.392(12) . ?
C1R C2R 1.405(13) . ?
C2R C3R 1.390(13) . ?
C2R C7R 1.461(12) . ?
C3R C4R 1.368(13) . ?
C4R C5R 1.389(14) . ?
C5R C6R 1.356(14) . ?
C8R C9R 1.495(13) . ?
C9R C11R 1.517(14) . ?
C9R C10R 1.535(15) . ?
Mn8S O1S 1.838(6) . ?
Mn8S O3S 1.909(6) . ?
Mn8S N1S 1.944(7) . ?
Mn8S O4S 2.247(7) . ?
S11S O4S 1.548(8) . ?
S11S C12S 1.752(16) . ?
S11S C13S 1.792(15) . ?
S12S O4S 1.33(3) . ?
S12S C12S 1.64(3) . ?
S12S C13S 1.83(3) . ?
O1S C1S 1.340(11) . ?
O2S C7S 1.284(10) . ?
O3S C8S 1.313(11) . ?
N1S C7S 1.306(11) . ?
N1S N2S 1.394(10) . ?
N2S C8S 1.289(12) . ?
C1S C6S 1.389(12) . ?
C1S C2S 1.407(12) . ?
C2S C3S 1.384(12) . ?
C2S C7S 1.464(11) . ?
C3S C4S 1.367(13) . ?
C4S C5S 1.397(13) . ?
C5S C6S 1.351(13) . ?
C8S C9S 1.500(14) . ?
C9S C10S 1.520(15) . ?
C9S C11S 1.524(17) . ?
S11Z O1Z 1.522(10) . ?
S11Z C1Z 1.746(17) . ?
S11Z C2Z 1.833(16) . ?
S12Z C1Z 1.34(2) . ?
S12Z O1Z 1.674(16) . ?
S12Z C2Z 1.72(2) . ?
S2Z O2Z 1.477(12) . ?
S2Z C3Z 1.745(19) . ?
S2Z C4Z 1.774(18) . ?
S31Z O3Z 1.502(13) . ?
S31Z C5Z 1.78(2) . ?
S31Z C6Z 1.829(16) . ?
S32Z C6Z 1.68(4) . ?
S32Z O3Z 1.76(4) . ?
S32Z C5Z 2.07(4) . ?
S4Z O4Z 1.496(10) . ?
S4Z C7Z 1.764(15) . ?
S4Z C8Z 1.767(15) . ?
S5Z O5Z 1.484(11) . ?
S5Z C10Z 1.74(2) . ?
S5Z C9Z 1.752(17) . ?
S61Z O6Z 1.472(14) . ?
S61Z C11Z 1.75(3) . ?
S61Z C12Z 1.85(2) . ?
S62Z C11Z 1.13(3) . ?
S62Z O6Z 1.930(17) . ?
S62Z C12Z 2.05(2) . ?
S7Z O7Z 1.475(11) . ?
S7Z C13Z 1.787(18) . ?
S7Z C14Z 1.818(18) . ?
S81Z O8Z 1.411(16) . ?
S81Z C15Z 1.726(18) . ?
S81Z C16Z 1.84(2) . ?
S82Z O8Z 1.57(2) . ?
S82Z C16Z 1.69(2) . ?
S82Z C15Z 1.73(2) . ?
S91Z O9Z 1.454(9) . ?
S91Z C17Z 1.69(2) . ?
S91Z C18Z 1.759(14) . ?
S92Z O9Z 1.507(13) . ?
S92Z C17Z 1.56(2) . ?
S92Z C18Z 1.777(17) . ?
S101 O10Z 1.532(18) . ?
S101 C19Z 1.74(2) . ?
S101 C20Z 1.74(3) . ?
S102 C19Z 1.38(5) . ?
S102 C20Z 2.03(5) . ?
S111 O11Z 1.50(2) . ?
S111 C22Z 1.71(3) . ?
S111 C21Z 1.75(2) . ?
S112 C22Z 1.39(4) . ?
S112 O11Z 1.97(4) . ?
S112 C21Z 1.99(4) . ?
S121 O12Z 1.38(2) . ?
S121 C24Z 1.78(2) . ?
S121 C23Z 1.95(4) . ?
S131 O13Z 1.448(19) . ?
S131 C26Z 1.70(2) . ?
S131 C25Z 1.91(2) . ?
S132 C25Z 1.60(3) . ?
S132 O13Z 1.67(3) . ?
S132 C26Z 1.86(3) . ?
S141 O14Z 1.375(16) . ?
S141 C28Z 1.77(2) . ?
S141 C27Z 1.818(16) . ?
S142 O14Z 1.300(17) . ?
S142 C28Z 1.72(2) . ?
S142 C27Z 1.892(19) . ?
S151 O15Z 1.479(17) . ?
S151 C29Z 1.744(16) . ?
S151 C30Z 1.786(17) . ?
S152 C29Z 1.72(5) . ?
S152 O15Z 1.73(5) . ?
S152 C30Z 1.96(5) . ?
S161 O161 1.484(17) . ?
S161 C31Z 1.722(18) . ?
S161 C32Z 1.863(16) . ?
S161 O162 1.96(3) . ?
S162 O162 1.37(3) . ?
S162 C31Z 1.580(19) . ?
S162 O161 1.76(2) . ?
S162 C32Z 1.869(19) . ?
O161 O162 0.93(3) . ?
O7 C7 1.48(2) . ?
O8 C8 1.36(2) . ?
