#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339696.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_4339696
loop_
_publ_author_name
'Du, Zi-Yi'
'Prosvirin, Andrey V.'
'Mao, Jiang-Gao'
_publ_section_title
;
 Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear,
 and hexanuclear clusters.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9884
_journal_page_last               9894
_journal_paper_doi               10.1021/ic701213g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C120 H132 Mn6 N16 O50 P4 S4'
_chemical_formula_weight         3180.18
_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                73.799(5)
_cell_angle_beta                 87.716(7)
_cell_angle_gamma                73.791(6)
_cell_formula_units_Z            1
_cell_length_a                   14.092(3)
_cell_length_b                   16.076(3)
_cell_length_c                   16.124(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3365.4(11)
_computing_cell_refinement       'Saturn 70 CCD'
_computing_data_collection       'Saturn 70 CCD'
_computing_data_reduction        'Saturn 70 CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn 70 CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26330
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+5.5234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                12256
_reflns_number_total             15193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file005.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3365.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339696
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
Mn1 Mn 0.18518(4) 0.18337(3) 0.33329(3) 0.01773(12) Uani 1 1 d .
Mn2 Mn 0.19503(4) 0.47798(3) 0.02186(3) 0.01727(12) Uani 1 1 d .
Mn3 Mn -0.00866(4) 0.66753(3) -0.06942(3) 0.01862(12) Uani 1 1 d .
P1 P 0.24445(6) 0.26085(6) 0.12780(5) 0.01861(18) Uani 1 1 d .
P2 P -0.02269(6) 0.52633(6) 0.10812(5) 0.01642(17) Uani 1 1 d .
S1 S 0.41302(7) 0.20096(6) -0.17319(5) 0.02291(18) Uani 1 1 d .
S2 S 0.15184(7) 0.54889(6) 0.39829(6) 0.02465(19) Uani 1 1 d .
N1 N 0.0883(2) 0.11085(19) 0.28791(19) 0.0223(6) Uani 1 1 d .
N2 N 0.0666(2) 0.15858(19) 0.43767(18) 0.0215(6) Uani 1 1 d .
N3 N 0.2968(2) 0.04764(19) 0.39561(18) 0.0211(6) Uani 1 1 d .
N4 N 0.2693(2) 0.20337(19) 0.43861(18) 0.0207(6) Uani 1 1 d .
N5 N 0.2628(2) 0.57510(19) 0.05893(18) 0.0193(6) Uani 1 1 d .
N6 N 0.3096(2) 0.50264(19) -0.07460(18) 0.0199(6) Uani 1 1 d .
N7 N 0.0415(2) 0.76417(19) -0.01612(19) 0.0219(6) Uani 1 1 d .
N8 N 0.1145(2) 0.70274(19) -0.15241(18) 0.0216(6) Uani 1 1 d .
C1 C 0.3455(2) 0.2023(2) 0.0736(2) 0.0180(6) Uani 1 1 d .
C2 C 0.3426(2) 0.2233(2) -0.0165(2) 0.0190(6) Uani 1 1 d .
H2A H 0.2894 0.2678 -0.0485 0.023 Uiso 1 1 calc R
C3 C 0.4192(3) 0.1779(2) -0.0584(2) 0.0210(7) Uani 1 1 d .
C4 C 0.4989(3) 0.1100(2) -0.0111(2) 0.0228(7) Uani 1 1 d .
H4A H 0.5498 0.0796 -0.0394 0.027 Uiso 1 1 calc R
C5 C 0.5015(3) 0.0886(2) 0.0782(2) 0.0240(7) Uani 1 1 d .
H5A H 0.5543 0.0435 0.1100 0.029 Uiso 1 1 calc R
C6 C 0.4250(3) 0.1342(2) 0.1206(2) 0.0219(7) Uani 1 1 d .
H6A H 0.4272 0.1192 0.1806 0.026 Uiso 1 1 calc R
C7 C -0.0270(3) 0.5727(2) 0.1986(2) 0.0192(7) Uani 1 1 d .
C8 C 0.0528(3) 0.5449(2) 0.2572(2) 0.0193(7) Uani 1 1 d .
H8A H 0.1085 0.4996 0.2517 0.023 Uiso 1 1 calc R
C9 C 0.0497(3) 0.5844(2) 0.3239(2) 0.0216(7) Uani 1 1 d .
C10 C -0.0337(3) 0.6510(3) 0.3340(2) 0.0276(8) Uani 1 1 d .
H10A H -0.0354 0.6768 0.3791 0.033 Uiso 1 1 calc R
C11 C -0.1141(3) 0.6785(3) 0.2767(3) 0.0312(8) Uani 1 1 d .
H11A H -0.1704 0.7226 0.2834 0.037 Uiso 1 1 calc R
C12 C -0.1105(3) 0.6401(3) 0.2087(2) 0.0264(8) Uani 1 1 d .
H12A H -0.1643 0.6594 0.1697 0.032 Uiso 1 1 calc R
C13 C 0.1016(3) 0.0839(2) 0.2162(2) 0.0240(7) Uani 1 1 d .
H13A H 0.1546 0.0940 0.1826 0.029 Uiso 1 1 calc R
C14 C 0.0395(3) 0.0411(2) 0.1892(2) 0.0273(8) Uani 1 1 d .
H14A H 0.0522 0.0228 0.1391 0.033 Uiso 1 1 calc R
C15 C -0.0396(3) 0.0264(2) 0.2368(2) 0.0263(8) Uani 1 1 d .
H15A H -0.0814 -0.0019 0.2194 0.032 Uiso 1 1 calc R
C16 C -0.0570(3) 0.0550(2) 0.3130(2) 0.0259(8) Uani 1 1 d .
C17 C -0.1380(3) 0.0432(3) 0.3668(3) 0.0297(8) Uani 1 1 d .
H17A H -0.1827 0.0166 0.3514 0.036 Uiso 1 1 calc R
C18 C -0.1505(3) 0.0699(3) 0.4393(3) 0.0310(8) Uani 1 1 d .
H18A H -0.2043 0.0620 0.4728 0.037 Uiso 1 1 calc R
C19 C -0.0833(3) 0.1102(2) 0.4664(2) 0.0250(7) Uani 1 1 d .
C20 C -0.0928(3) 0.1375(3) 0.5425(2) 0.0299(8) Uani 1 1 d .
H20A H -0.1459 0.1313 0.5775 0.036 Uiso 1 1 calc R
C21 C -0.0238(3) 0.1733(3) 0.5650(2) 0.0302(8) Uani 1 1 d .
H21A H -0.0290 0.1915 0.6152 0.036 Uiso 1 1 calc R
C22 C 0.0548(3) 0.1819(2) 0.5106(2) 0.0268(8) Uani 1 1 d .
H22A H 0.1019 0.2055 0.5269 0.032 Uiso 1 1 calc R
C23 C -0.0020(3) 0.1227(2) 0.4151(2) 0.0220(7) Uani 1 1 d .
C24 C 0.0099(3) 0.0957(2) 0.3363(2) 0.0203(7) Uani 1 1 d .
C25 C 0.3170(3) -0.0276(2) 0.3705(2) 0.0266(8) Uani 1 1 d .
H25A H 0.2905 -0.0246 0.3175 0.032 Uiso 1 1 calc R
C26 C 0.3760(3) -0.1106(3) 0.4200(3) 0.0315(8) Uani 1 1 d .
H26A H 0.3900 -0.1612 0.3994 0.038 Uiso 1 1 calc R
C27 C 0.4133(3) -0.1165(2) 0.5000(3) 0.0293(8) Uani 1 1 d .
H27A H 0.4509 -0.1717 0.5347 0.035 Uiso 1 1 calc R
C28 C 0.3940(3) -0.0389(2) 0.5285(2) 0.0245(7) Uani 1 1 d .
C29 C 0.4301(3) -0.0391(3) 0.6110(2) 0.0288(8) Uani 1 1 d .
H29A H 0.4653 -0.0932 0.6491 0.035 Uiso 1 1 calc R
C30 C 0.4134(3) 0.0389(3) 0.6337(2) 0.0305(8) Uani 1 1 d .
H30A H 0.4365 0.0374 0.6875 0.037 Uiso 1 1 calc R
C31 C 0.3608(3) 0.1234(3) 0.5760(2) 0.0260(8) Uani 1 1 d .
C32 C 0.3479(3) 0.2068(3) 0.5928(2) 0.0370(10) Uani 1 1 d .
H32A H 0.3723 0.2087 0.6448 0.044 Uiso 1 1 calc R
C33 C 0.2999(4) 0.2855(3) 0.5333(3) 0.0377(10) Uani 1 1 d .
H33A H 0.2937 0.3410 0.5433 0.045 Uiso 1 1 calc R
C34 C 0.2604(3) 0.2803(2) 0.4573(2) 0.0271(8) Uani 1 1 d .
H34A H 0.2261 0.3337 0.4177 0.032 Uiso 1 1 calc R
C35 C 0.3212(3) 0.1256(2) 0.4961(2) 0.0198(7) Uani 1 1 d .
C36 C 0.3373(2) 0.0427(2) 0.4727(2) 0.0199(7) Uani 1 1 d .
C37 C 0.3316(3) 0.4667(2) -0.1404(2) 0.0234(7) Uani 1 1 d .
H37A H 0.2932 0.4320 -0.1513 0.028 Uiso 1 1 calc R
C38 C 0.4105(3) 0.4791(2) -0.1940(2) 0.0257(7) Uani 1 1 d .
H38A H 0.4243 0.4520 -0.2387 0.031 Uiso 1 1 calc R
C39 C 0.4668(3) 0.5312(2) -0.1801(2) 0.0236(7) Uani 1 1 d .
H39A H 0.5192 0.5399 -0.2151 0.028 Uiso 1 1 calc R
C40 C 0.4441(3) 0.5715(2) -0.1116(2) 0.0215(7) Uani 1 1 d .
C41 C 0.4986(3) 0.6279(2) -0.0926(2) 0.0244(7) Uani 1 1 d .
H41A H 0.5514 0.6388 -0.1262 0.029 Uiso 1 1 calc R
C42 C 0.4741(3) 0.6653(2) -0.0265(2) 0.0241(7) Uani 1 1 d .
H42A H 0.5094 0.7026 -0.0162 0.029 Uiso 1 1 calc R
C43 C 0.3948(3) 0.6486(2) 0.0278(2) 0.0210(7) Uani 1 1 d .
C44 C 0.3671(3) 0.6850(2) 0.0978(2) 0.0250(7) Uani 1 1 d .
H44A H 0.4014 0.7217 0.1111 0.030 Uiso 1 1 calc R
C45 C 0.2897(3) 0.6666(2) 0.1465(2) 0.0258(7) Uani 1 1 d .
H45A H 0.2711 0.6901 0.1931 0.031 Uiso 1 1 calc R
C46 C 0.2390(3) 0.6114(2) 0.1246(2) 0.0241(7) Uani 1 1 d .
H46A H 0.1861 0.5996 0.1575 0.029 Uiso 1 1 calc R
C47 C 0.3400(2) 0.5933(2) 0.0110(2) 0.0184(6) Uani 1 1 d .
C48 C 0.3653(2) 0.5547(2) -0.0602(2) 0.0193(6) Uani 1 1 d .
C49 C 0.1489(3) 0.6744(3) -0.2207(2) 0.0256(7) Uani 1 1 d .
H49A H 0.1186 0.6376 -0.2387 0.031 Uiso 1 1 calc R
C50 C 0.2285(3) 0.6973(3) -0.2668(2) 0.0292(8) Uani 1 1 d .
H50A H 0.2496 0.6765 -0.3146 0.035 Uiso 1 1 calc R
C51 C 0.2749(3) 0.7508(3) -0.2408(2) 0.0291(8) Uani 1 1 d .
H51A H 0.3284 0.7659 -0.2704 0.035 Uiso 1 1 calc R
C52 C 0.2409(3) 0.7827(2) -0.1690(2) 0.0260(8) Uani 1 1 d .
C53 C 0.2836(3) 0.8405(3) -0.1383(3) 0.0308(8) Uani 1 1 d .
H53A H 0.3376 0.8571 -0.1657 0.037 Uiso 1 1 calc R
C54 C 0.2471(3) 0.8710(3) -0.0708(3) 0.0320(9) Uani 1 1 d .
H54A H 0.2761 0.9084 -0.0523 0.038 Uiso 1 1 calc R
C55 C 0.1642(3) 0.8470(2) -0.0267(3) 0.0270(8) Uani 1 1 d .
C56 C 0.1216(3) 0.8782(3) 0.0436(3) 0.0347(9) Uani 1 1 d .
H56A H 0.1476 0.9163 0.0640 0.042 Uiso 1 1 calc R
C57 C 0.0423(3) 0.8526(3) 0.0817(3) 0.0367(9) Uani 1 1 d .
H57A H 0.0141 0.8726 0.1283 0.044 Uiso 1 1 calc R
C58 C 0.0037(3) 0.7956(3) 0.0495(3) 0.0295(8) Uani 1 1 d .
H58A H -0.0510 0.7790 0.0754 0.035 Uiso 1 1 calc R
C59 C 0.1205(2) 0.7898(2) -0.0545(2) 0.0208(7) Uani 1 1 d .
C60 C 0.1598(3) 0.7573(2) -0.1274(2) 0.0213(7) Uani 1 1 d .
O1 O 0.25114(18) 0.35752(15) 0.11145(15) 0.0208(5) Uani 1 1 d .
O2 O 0.26006(19) 0.20968(16) 0.22249(15) 0.0259(5) Uani 1 1 d .
O3 O 0.15113(18) 0.25629(17) 0.08678(17) 0.0256(5) Uani 1 1 d .
O4 O 0.3450(2) 0.29050(19) -0.20603(17) 0.0359(7) Uani 1 1 d .
O5 O 0.3787(3) 0.1314(2) -0.19136(19) 0.0483(9) Uani 1 1 d .
O6 O 0.5134(2) 0.1996(2) -0.20124(19) 0.0434(8) Uani 1 1 d .
O7 O 0.05298(17) 0.56231(15) 0.04560(14) 0.0192(5) Uani 1 1 d .
O8 O 0.01457(18) 0.42382(15) 0.14173(14) 0.0206(5) Uani 1 1 d .
O9 O -0.12479(17) 0.56151(16) 0.06582(15) 0.0219(5) Uani 1 1 d .
O10 O 0.2358(2) 0.5041(2) 0.35653(18) 0.0349(6) Uani 1 1 d .
O11 O 0.1627(2) 0.6309(2) 0.4134(2) 0.0429(8) Uani 1 1 d .
O12 O 0.1266(2) 0.4889(2) 0.47561(18) 0.0419(7) Uani 1 1 d .
O1W O 0.08988(19) 0.32143(16) 0.30318(15) 0.0250(5) Uani 1 1 d .
O2W O 0.4292(3) 0.5203(2) 0.3599(2) 0.0515(8) Uani 1 1 d .
O3W O 0.2425(2) 0.7743(2) 0.3162(2) 0.0462(8) Uani 1 1 d .
O4W O 0.5039(3) 0.2765(2) 0.3319(2) 0.0528(9) Uani 1 1 d .
O5W O 0.3285(2) 0.3930(2) 0.25005(19) 0.0402(7) Uani 1 1 d .
O6W O 0.7604(10) -0.0423(8) -0.0365(11) 0.046(3) Uani 0.50 1 d P
O6W' O 0.7948(9) -0.0691(8) -0.0312(9) 0.036(2) Uani 0.50 1 d P
O7W O 0.4450(2) 0.6848(2) 0.35646(19) 0.0407(7) Uani 1 1 d .
O8W O 0.7076(2) 0.0882(2) -0.1804(2) 0.0442(7) Uani 1 1 d .
O9W O 0.5510(3) 0.3561(2) 0.4584(2) 0.0552(9) Uani 1 1 d .
O10W O 0.2617(6) 0.4477(8) 0.6490(9) 0.053(3) Uani 0.50 1 d P
O11W O 0.3153(14) 0.4227(8) 0.6415(9) 0.120(6) Uani 0.50 1 d P
O13W O -0.0391(9) 0.3974(6) 0.4108(7) 0.084(4) Uani 0.50 1 d P
O12W O 0.0125(5) 0.3845(5) 0.4377(5) 0.0319(16) Uani 0.50 1 d P
O15W O 0.2674(3) 0.6107(3) 0.5658(2) 0.0579(10) Uani 1 1 d .
O14W O 0.1875(3) 0.0948(2) -0.1510(2) 0.0503(8) Uani 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'
P P 0.1023 0.0942 '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
O2 Mn1 O1W 92.63(10) . .
O2 Mn1 N4 107.54(11) . .
O1W Mn1 N4 92.28(10) . .
O2 Mn1 N1 97.04(11) . .
O1W Mn1 N1 102.04(10) . .
N4 Mn1 N1 150.93(11) . .
O2 Mn1 N3 94.65(10) . .
O1W Mn1 N3 165.04(10) . .
N4 Mn1 N3 73.07(10) . .
N1 Mn1 N3 90.02(10) . .
O2 Mn1 N2 166.02(11) . .
O1W Mn1 N2 82.23(10) . .
N4 Mn1 N2 85.74(10) . .
N1 Mn1 N2 71.55(10) . .
N3 Mn1 N2 93.44(10) . .
O1 Mn2 O9 100.79(10) . 2_565
O1 Mn2 O7 117.51(9) . .
O9 Mn2 O7 89.31(9) 2_565 .
O1 Mn2 N6 108.99(10) . .
O9 Mn2 N6 89.47(10) 2_565 .
O7 Mn2 N6 132.85(10) . .
O1 Mn2 N5 105.09(10) . .
O9 Mn2 N5 152.59(10) 2_565 .
O7 Mn2 N5 86.69(9) . .
N6 Mn2 N5 73.81(10) . .
O3 Mn3 O8 99.34(10) 2_565 2_565
O3 Mn3 O7 124.85(10) 2_565 .
O8 Mn3 O7 94.05(9) 2_565 .
O3 Mn3 N7 93.66(10) 2_565 .
O8 Mn3 N7 161.87(10) 2_565 .
O7 Mn3 N7 88.78(10) . .
O3 Mn3 N8 124.14(10) 2_565 .
O8 Mn3 N8 88.24(10) 2_565 .
O7 Mn3 N8 109.42(10) . .
N7 Mn3 N8 73.96(11) . .
O2 P1 O3 113.19(15) . .
O2 P1 O1 111.85(14) . .
O3 P1 O1 112.84(14) . .
O2 P1 C1 105.94(15) . .
O3 P1 C1 104.86(15) . .
O1 P1 C1 107.49(14) . .
O9 P2 O8 114.69(14) . .
O9 P2 O7 110.60(14) . .
O8 P2 O7 109.50(13) . .
O9 P2 C7 106.88(15) . .
O8 P2 C7 108.23(14) . .
O7 P2 C7 106.57(14) . .
O5 S1 O4 113.0(2) . .
O5 S1 O6 113.3(2) . .
O4 S1 O6 111.01(18) . .
O5 S1 C3 106.57(17) . .
O4 S1 C3 106.53(16) . .
O6 S1 C3 105.85(17) . .
O12 S2 O10 112.81(19) . .
O12 S2 O11 112.2(2) . .
O10 S2 O11 112.76(19) . .
O12 S2 C9 106.71(18) . .
O10 S2 C9 106.13(16) . .
O11 S2 C9 105.50(17) . .
C13 N1 C24 117.6(3) . .
C13 N1 Mn1 124.5(2) . .
C24 N1 Mn1 117.9(2) . .
C22 N2 C23 117.4(3) . .
C22 N2 Mn1 127.7(2) . .
C23 N2 Mn1 114.6(2) . .
C25 N3 C36 117.9(3) . .
C25 N3 Mn1 127.8(2) . .
C36 N3 Mn1 113.9(2) . .
C34 N4 C35 117.9(3) . .
C34 N4 Mn1 126.5(2) . .
C35 N4 Mn1 114.6(2) . .
C46 N5 C47 117.7(3) . .
C46 N5 Mn2 127.3(2) . .
C47 N5 Mn2 114.9(2) . .
C37 N6 C48 118.1(3) . .
C37 N6 Mn2 125.8(2) . .
C48 N6 Mn2 115.9(2) . .
C58 N7 C59 118.1(3) . .
C58 N7 Mn3 126.5(3) . .
C59 N7 Mn3 115.3(2) . .
C49 N8 C60 117.4(3) . .
C49 N8 Mn3 127.2(2) . .
C60 N8 Mn3 115.4(2) . .
C2 C1 C6 119.1(3) . .
C2 C1 P1 119.7(3) . .
C6 C1 P1 121.1(2) . .
C3 C2 C1 120.0(3) . .
C2 C3 C4 120.6(3) . .
C2 C3 S1 120.1(3) . .
C4 C3 S1 119.2(3) . .
C5 C4 C3 119.4(3) . .
C4 C5 C6 120.3(3) . .
C5 C6 C1 120.6(3) . .
C8 C7 C12 118.9(3) . .
C8 C7 P2 121.1(3) . .
C12 C7 P2 119.9(3) . .
C7 C8 C9 120.2(3) . .
C10 C9 C8 120.7(3) . .
C10 C9 S2 119.3(3) . .
C8 C9 S2 120.0(3) . .
C11 C10 C9 119.7(3) . .
C10 C11 C12 119.7(3) . .
C11 C12 C7 120.8(3) . .
N1 C13 C14 123.1(3) . .
C15 C14 C13 119.8(3) . .
C14 C15 C16 118.8(3) . .
C24 C16 C15 117.7(3) . .
C24 C16 C17 119.2(3) . .
C15 C16 C17 123.1(3) . .
C18 C17 C16 121.0(4) . .
C17 C18 C19 121.7(3) . .
C20 C19 C23 117.7(3) . .
C20 C19 C18 123.4(3) . .
C23 C19 C18 119.0(3) . .
C21 C20 C19 119.7(3) . .
C20 C21 C22 118.5(4) . .
N2 C22 C21 124.3(4) . .
N2 C23 C19 122.4(3) . .
N2 C23 C24 118.4(3) . .
C19 C23 C24 119.2(3) . .
N1 C24 C16 122.9(3) . .
N1 C24 C23 117.1(3) . .
C16 C24 C23 119.9(3) . .
N3 C25 C26 123.2(3) . .
C27 C26 C25 118.9(3) . .
C26 C27 C28 119.6(3) . .
C27 C28 C36 117.5(3) . .
C27 C28 C29 123.2(3) . .
C36 C28 C29 119.3(3) . .
C30 C29 C28 120.8(3) . .
C29 C30 C31 121.0(3) . .
C32 C31 C35 116.6(3) . .
C32 C31 C30 123.6(3) . .
C35 C31 C30 119.7(3) . .
C33 C32 C31 120.6(4) . .
C32 C33 C34 118.4(4) . .
N4 C34 C33 123.5(3) . .
N4 C35 C31 122.9(3) . .
N4 C35 C36 117.8(3) . .
C31 C35 C36 119.3(3) . .
N3 C36 C28 122.8(3) . .
N3 C36 C35 117.4(3) . .
C28 C36 C35 119.8(3) . .
N6 C37 C38 122.6(3) . .
C39 C38 C37 119.7(3) . .
C38 C39 C40 119.0(3) . .
C48 C40 C39 117.8(3) . .
C48 C40 C41 119.3(3) . .
C39 C40 C41 122.9(3) . .
C42 C41 C40 120.8(3) . .
C41 C42 C43 121.3(3) . .
C44 C43 C47 117.2(3) . .
C44 C43 C42 123.5(3) . .
C47 C43 C42 119.3(3) . .
C45 C44 C43 120.1(3) . .
C44 C45 C46 118.7(3) . .
N5 C46 C45 123.4(3) . .
N5 C47 C43 122.9(3) . .
N5 C47 C48 117.9(3) . .
C43 C47 C48 119.2(3) . .
N6 C48 C40 122.7(3) . .
N6 C48 C47 117.2(3) . .
C40 C48 C47 120.1(3) . .
N8 C49 C50 123.3(3) . .
C51 C50 C49 119.3(4) . .
C50 C51 C52 119.5(3) . .
C60 C52 C51 117.2(3) . .
C60 C52 C53 119.4(3) . .
C51 C52 C53 123.3(3) . .
C54 C53 C52 121.2(4) . .
C53 C54 C55 121.2(3) . .
C56 C55 C59 116.9(4) . .
C56 C55 C54 123.7(3) . .
C59 C55 C54 119.4(3) . .
C57 C56 C55 120.1(4) . .
C56 C57 C58 119.0(4) . .
N7 C58 C57 123.1(4) . .
N7 C59 C55 122.8(3) . .
N7 C59 C60 117.9(3) . .
C55 C59 C60 119.3(3) . .
N8 C60 C52 123.3(3) . .
N8 C60 C59 117.2(3) . .
C52 C60 C59 119.5(3) . .
P1 O1 Mn2 136.47(14) . .
P1 O2 Mn1 141.80(16) . .
P1 O3 Mn3 134.87(16) . 2_565
P2 O7 Mn3 116.02(13) . .
P2 O7 Mn2 123.82(13) . .
Mn3 O7 Mn2 110.90(10) . .
P2 O8 Mn3 124.75(13) . 2_565
P2 O9 Mn2 132.88(14) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.040(2) .
Mn1 O1W 2.180(3) .
Mn1 N4 2.252(3) .
Mn1 N1 2.281(3) .
Mn1 N3 2.287(3) .
Mn1 N2 2.357(3) .
Mn2 O1 2.034(2) .
Mn2 O9 2.084(2) 2_565
Mn2 O7 2.169(2) .
Mn2 N6 2.235(3) .
Mn2 N5 2.260(3) .
Mn3 O3 2.022(3) 2_565
Mn3 O8 2.134(2) 2_565
Mn3 O7 2.148(2) .
Mn3 N7 2.249(3) .
Mn3 N8 2.250(3) .
P1 O2 1.510(2) .
P1 O3 1.524(3) .
P1 O1 1.531(2) .
P1 C1 1.813(3) .
P2 O9 1.504(2) .
P2 O8 1.525(2) .
P2 O7 1.556(2) .
P2 C7 1.806(3) .
S1 O5 1.437(3) .
S1 O4 1.454(3) .
S1 O6 1.464(3) .
S1 C3 1.784(3) .
S2 O12 1.447(3) .
S2 O10 1.450(3) .
S2 O11 1.455(3) .
S2 C9 1.771(4) .
N1 C13 1.332(4) .
N1 C24 1.364(4) .
N2 C22 1.322(4) .
N2 C23 1.363(4) .
N3 C25 1.334(4) .
N3 C36 1.361(4) .
N4 C34 1.325(4) .
N4 C35 1.361(4) .
N5 C46 1.335(4) .
N5 C47 1.360(4) .
N6 C37 1.330(4) .
N6 C48 1.365(4) .
N7 C58 1.328(5) .
N7 C59 1.361(4) .
N8 C49 1.330(4) .
N8 C60 1.368(4) .
C1 C2 1.397(4) .
C1 C6 1.396(5) .
C2 C3 1.391(5) .
C3 C4 1.397(5) .
C4 C5 1.383(5) .
C5 C6 1.395(5) .
C7 C8 1.387(5) .
C7 C12 1.399(5) .
C8 C9 1.388(5) .
C9 C10 1.390(5) .
C10 C11 1.381(5) .
C11 C12 1.393(5) .
C13 C14 1.400(5) .
C14 C15 1.366(5) .
C15 C16 1.418(5) .
C16 C24 1.403(5) .
C16 C17 1.429(5) .
C17 C18 1.344(6) .
C18 C19 1.429(5) .
C19 C20 1.404(5) .
C19 C23 1.413(5) .
C20 C21 1.365(6) .
C21 C22 1.399(5) .
C23 C24 1.441(5) .
C25 C26 1.396(5) .
C26 C27 1.380(6) .
C27 C28 1.401(5) .
C28 C36 1.408(5) .
C28 C29 1.441(5) .
C29 C30 1.359(6) .
C30 C31 1.430(5) .
C31 C32 1.403(5) .
C31 C35 1.412(5) .
C32 C33 1.369(6) .
C33 C34 1.399(5) .
C35 C36 1.441(5) .
C37 C38 1.405(5) .
C38 C39 1.368(5) .
C39 C40 1.414(5) .
C40 C48 1.400(5) .
C40 C41 1.437(5) .
C41 C42 1.352(5) .
C42 C43 1.429(5) .
C43 C44 1.406(5) .
C43 C47 1.414(5) .
C44 C45 1.370(5) .
C45 C46 1.403(5) .
C47 C48 1.439(5) .
C49 C50 1.398(5) .
C50 C51 1.371(5) .
C51 C52 1.409(5) .
C52 C60 1.403(5) .
C52 C53 1.436(5) .
C53 C54 1.343(6) .
C54 C55 1.432(5) .
C55 C56 1.413(6) .
C55 C59 1.411(5) .
C56 C57 1.363(6) .
C57 C58 1.405(5) .
C59 C60 1.445(5) .
O3 Mn3 2.022(3) 2_565
O8 Mn3 2.134(2) 2_565
O9 Mn2 2.084(2) 2_565
O6W O6W' 0.543(14) .
O10W O11W 0.77(2) .
O13W O12W 0.807(13) .
