#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339698.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_4339698
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 H92 Mn6 N16 O30 P4 S4'
_chemical_formula_weight         2819.86
_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                112.2720(10)
_cell_angle_beta                 93.13
_cell_angle_gamma                114.9100(10)
_cell_formula_units_Z            1
_cell_length_a                   14.63470(10)
_cell_length_b                   15.1733(3)
_cell_length_c                   16.2370(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2925.90(9)
_computing_cell_refinement       'Siemens Smart CCD'
_computing_data_collection       'Siemens Smart CCD'
_computing_data_reduction        'Siemens Smart 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 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Siemens Smart 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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14409
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.744535
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0321
_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)+(0.0356P)²+2.0167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                9233
_reflns_number_total             10452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file004.cif
_cod_data_source_block           1
_cod_original_cell_volume        2925.92(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339698
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
Mn1 Mn -0.46784(2) -0.59097(2) 0.33295(2) 0.02733(8) Uani 1 1 d . . .
Mn2 Mn -0.10604(2) -0.29831(3) 0.23528(2) 0.03092(9) Uani 1 1 d . . .
Mn3 Mn -0.44768(2) -0.33895(2) 0.45864(2) 0.02825(8) Uani 1 1 d . . .
P1 P -0.63603(4) -0.54410(4) 0.44351(3) 0.02468(11) Uani 1 1 d . . .
P2 P -0.34883(4) -0.38134(5) 0.28500(4) 0.03019(12) Uani 1 1 d . . .
S1 S -1.01953(4) -0.84509(5) 0.18967(4) 0.03695(13) Uani 1 1 d . . .
S2 S -0.51310(5) -0.23072(5) 0.08932(5) 0.04618(16) Uani 1 1 d . . .
N1 N -0.41933(14) -0.18257(14) 0.57198(12) 0.0314(4) Uani 1 1 d . . .
N2 N -0.56218(15) -0.29363(16) 0.40929(14) 0.0389(4) Uani 1 1 d . . .
N3 N -0.59982(15) -0.72381(15) 0.20922(13) 0.0366(4) Uani 1 1 d . . .
N4 N -0.43051(16) -0.72969(16) 0.27588(14) 0.0389(4) Uani 1 1 d . . .
N5 N 0.02764(15) -0.31020(15) 0.16984(13) 0.0348(4) Uani 1 1 d . . .
N6 N -0.14447(15) -0.47883(15) 0.16620(13) 0.0373(4) Uani 1 1 d . . .
N7 N -0.03393(16) -0.28898(16) 0.37230(14) 0.0388(4) Uani 1 1 d . . .
N8 N 0.00674(14) -0.11754(15) 0.33521(13) 0.0340(4) Uani 1 1 d . . .
C1 C -0.93103(16) -0.71034(17) 0.27432(14) 0.0302(4) Uani 1 1 d . . .
C2 C -0.83311(16) -0.68484(17) 0.31956(14) 0.0276(4) Uani 1 1 d . . .
H2A H -0.8133 -0.7385 0.3059 0.033 Uiso 1 1 calc R . .
C3 C -0.76451(15) -0.57860(16) 0.38550(14) 0.0260(4) Uani 1 1 d . . .
C4 C -0.79553(17) -0.49987(18) 0.40427(15) 0.0338(5) Uani 1 1 d . . .
H4A H -0.7507 -0.4291 0.4480 0.041 Uiso 1 1 calc R . .
C5 C -0.89291(19) -0.5254(2) 0.35849(17) 0.0406(5) Uani 1 1 d . . .
H5A H -0.9123 -0.4716 0.3711 0.049 Uiso 1 1 calc R . .
C6 C -0.96101(18) -0.6308(2) 0.29424(16) 0.0373(5) Uani 1 1 d . . .
H6A H -1.0266 -0.6481 0.2646 0.045 Uiso 1 1 calc R . .
C7 C -0.44609(17) -0.40912(18) 0.19111(15) 0.0317(5) Uani 1 1 d . A .
C8 C -0.44587(17) -0.32313(18) 0.17824(15) 0.0339(5) Uani 1 1 d . . .
H8A H -0.3961 -0.2523 0.2180 0.041 Uiso 1 1 calc R A .
C9 C -0.51909(18) -0.34205(19) 0.10665(16) 0.0350(5) Uani 1 1 d . A .
C10 C -0.59509(19) -0.4472(2) 0.04800(17) 0.0424(6) Uani 1 1 d . . .
H10A H -0.6447 -0.4598 0.0007 0.051 Uiso 1 1 calc R A .
C11 C -0.5966(2) -0.5331(2) 0.06024(18) 0.0485(6) Uani 1 1 d . A .
H11A H -0.6480 -0.6035 0.0215 0.058 Uiso 1 1 calc R . .
C12 C -0.52166(19) -0.51458(19) 0.13035(17) 0.0406(5) Uani 1 1 d . . .
H12A H -0.5219 -0.5730 0.1368 0.049 Uiso 1 1 calc R A .
C13 C -0.6282(2) -0.3456(3) 0.3272(2) 0.0547(7) Uani 1 1 d . . .
H13A H -0.6277 -0.4060 0.2828 0.066 Uiso 1 1 calc R . .
C14 C -0.6983(3) -0.3138(3) 0.3045(3) 0.0752(10) Uani 1 1 d . . .
H14A H -0.7434 -0.3523 0.2460 0.090 Uiso 1 1 calc R . .
C15 C -0.7003(3) -0.2258(3) 0.3686(3) 0.0736(10) Uani 1 1 d . . .
H15A H -0.7485 -0.2054 0.3544 0.088 Uiso 1 1 calc R . .
C16 C -0.6300(2) -0.1654(2) 0.4562(2) 0.0537(7) Uani 1 1 d . . .
C17 C -0.6225(3) -0.0695(3) 0.5274(3) 0.0676(9) Uani 1 1 d . . .
H17A H -0.6691 -0.0455 0.5176 0.081 Uiso 1 1 calc R . .
C18 C -0.5501(3) -0.0129(3) 0.6082(3) 0.0628(8) Uani 1 1 d . . .
H18A H -0.5473 0.0494 0.6528 0.075 Uiso 1 1 calc R . .
C19 C -0.4772(2) -0.0476(2) 0.6263(2) 0.0471(6) Uani 1 1 d . . .
C20 C -0.3976(2) 0.0094(2) 0.7080(2) 0.0540(7) Uani 1 1 d . . .
H20A H -0.3896 0.0737 0.7539 0.065 Uiso 1 1 calc R . .
C21 C -0.3321(2) -0.0300(2) 0.71959(18) 0.0483(6) Uani 1 1 d . . .
H21A H -0.2787 0.0077 0.7731 0.058 Uiso 1 1 calc R . .
C22 C -0.34594(18) -0.12723(19) 0.65062(16) 0.0371(5) Uani 1 1 d . . .
H22A H -0.3021 -0.1544 0.6600 0.045 Uiso 1 1 calc R . .
C23 C -0.48392(18) -0.14343(18) 0.55928(17) 0.0349(5) Uani 1 1 d . . .
C24 C -0.56131(18) -0.20348(19) 0.47242(18) 0.0384(5) Uani 1 1 d . . .
C25 C -0.68196(19) -0.7193(2) 0.17560(17) 0.0471(6) Uani 1 1 d . . .
H25A H -0.6882 -0.6573 0.2065 0.056 Uiso 1 1 calc R . .
C26 C -0.7591(2) -0.8034(3) 0.0960(2) 0.0665(9) Uani 1 1 d . . .
H26A H -0.8150 -0.7971 0.0742 0.080 Uiso 1 1 calc R . .
C27 C -0.7510(3) -0.8950(3) 0.0510(2) 0.0712(10) Uani 1 1 d . . .
H27A H -0.8022 -0.9521 -0.0017 0.085 Uiso 1 1 calc R . .
C28 C -0.6658(2) -0.9035(2) 0.08354(18) 0.0556(8) Uani 1 1 d . . .
C29 C -0.6510(3) -0.9974(2) 0.0413(2) 0.0761(11) Uani 1 1 d . . .
H29A H -0.7009 -1.0572 -0.0109 0.091 Uiso 1 1 calc R . .
C30 C -0.5683(4) -1.0013(2) 0.0745(2) 0.0753(11) Uani 1 1 d . . .
H30A H -0.5624 -1.0639 0.0460 0.090 Uiso 1 1 calc R . .
C31 C -0.4881(3) -0.9103(2) 0.1537(2) 0.0571(8) Uani 1 1 d . . .
C32 C -0.3987(3) -0.9087(3) 0.1913(3) 0.0687(10) Uani 1 1 d . . .
H32A H -0.3876 -0.9682 0.1638 0.082 Uiso 1 1 calc R . .
C33 C -0.3280(3) -0.8199(3) 0.2684(2) 0.0641(8) Uani 1 1 d . . .
H33A H -0.2678 -0.8175 0.2933 0.077 Uiso 1 1 calc R . .
C34 C -0.3474(2) -0.7326(2) 0.3092(2) 0.0520(7) Uani 1 1 d . . .
H34A H -0.2995 -0.6732 0.3627 0.062 Uiso 1 1 calc R . .
C35 C -0.5001(2) -0.81709(18) 0.19845(16) 0.0407(6) Uani 1 1 d . . .
C36 C -0.5903(2) -0.81388(18) 0.16326(15) 0.0405(6) Uani 1 1 d . . .
C37 C -0.2303(2) -0.5625(2) 0.16165(18) 0.0453(6) Uani 1 1 d . . .
H37A H -0.2864 -0.5518 0.1770 0.054 Uiso 1 1 calc R . .
C38 C -0.2400(2) -0.6663(2) 0.13473(18) 0.0474(6) Uani 1 1 d . . .
H38A H -0.3011 -0.7226 0.1329 0.057 Uiso 1 1 calc R . .
C39 C -0.1592(2) -0.6837(2) 0.11140(17) 0.0449(6) Uani 1 1 d . . .
H39A H -0.1638 -0.7515 0.0952 0.054 Uiso 1 1 calc R . .
C40 C -0.06809(19) -0.59813(19) 0.11193(15) 0.0373(5) Uani 1 1 d . . .
C41 C 0.0166(2) -0.6126(2) 0.08059(18) 0.0442(6) Uani 1 1 d . . .
H41A H 0.0157 -0.6786 0.0649 0.053 Uiso 1 1 calc R . .
C42 C 0.0973(2) -0.5318(2) 0.07363(17) 0.0432(6) Uani 1 1 d . . .
H42A H 0.1499 -0.5439 0.0506 0.052 Uiso 1 1 calc R . .
C43 C 0.10348(18) -0.42744(19) 0.10111(15) 0.0355(5) Uani 1 1 d . . .
C44 C 0.18445(18) -0.3409(2) 0.09311(16) 0.0399(5) Uani 1 1 d . . .
H44A H 0.2375 -0.3499 0.0684 0.048 Uiso 1 1 calc R . .
C45 C 0.18501(19) -0.2440(2) 0.12158(17) 0.0424(6) Uani 1 1 d . . .
H45A H 0.2373 -0.1870 0.1151 0.051 Uiso 1 1 calc R . .
C46 C 0.10599(19) -0.23103(19) 0.16073(17) 0.0408(5) Uani 1 1 d . . .
H46A H 0.1083 -0.1638 0.1814 0.049 Uiso 1 1 calc R . .
C47 C 0.02483(17) -0.40812(17) 0.13831(14) 0.0315(5) Uani 1 1 d . . .
C48 C -0.06480(18) -0.49708(18) 0.13989(14) 0.0329(5) Uani 1 1 d . . .
C49 C -0.0604(2) -0.3713(2) 0.3930(2) 0.0532(7) Uani 1 1 d . . .
H49A H -0.1086 -0.4403 0.3485 0.064 Uiso 1 1 calc R . .
C50 C -0.0194(3) -0.3598(3) 0.4789(2) 0.0596(8) Uani 1 1 d . . .
H50A H -0.0409 -0.4199 0.4908 0.071 Uiso 1 1 calc R . .
C51 C 0.0522(2) -0.2597(3) 0.5444(2) 0.0554(7) Uani 1 1 d . . .
H51A H 0.0813 -0.2509 0.6012 0.066 Uiso 1 1 calc R . .
C52 C 0.0819(2) -0.1697(2) 0.52580(17) 0.0439(6) Uani 1 1 d . . .
C53 C 0.1531(2) -0.0605(3) 0.59303(18) 0.0548(7) Uani 1 1 d . . .
H53A H 0.1847 -0.0482 0.6504 0.066 Uiso 1 1 calc R . .
C54 C 0.1745(2) 0.0241(2) 0.57418(18) 0.0526(7) Uani 1 1 d . . .
H54A H 0.2213 0.0938 0.6185 0.063 Uiso 1 1 calc R . .
C55 C 0.12662(18) 0.0089(2) 0.48731(17) 0.0416(6) Uani 1 1 d . . .
C56 C 0.1421(2) 0.0959(2) 0.46730(19) 0.0496(7) Uani 1 1 d . . .
H56A H 0.1873 0.1669 0.5103 0.060 Uiso 1 1 calc R . .
C57 C 0.0901(2) 0.0748(2) 0.3838(2) 0.0479(6) Uani 1 1 d . . .
H57A H 0.0988 0.1314 0.3699 0.058 Uiso 1 1 calc R . .
C58 C 0.02366(19) -0.03291(19) 0.31966(18) 0.0412(5) Uani 1 1 d . . .
H58A H -0.0105 -0.0458 0.2630 0.049 Uiso 1 1 calc R . .
C59 C 0.05746(17) -0.09730(18) 0.41881(15) 0.0335(5) Uani 1 1 d . . .
C60 C 0.03546(17) -0.1881(2) 0.43832(15) 0.0352(5) Uani 1 1 d . . .
O1 O -0.64377(11) -0.64329(12) 0.45046(11) 0.0339(3) Uani 1 1 d . . .
O1W O -0.14145(16) -0.25300(16) 0.12907(13) 0.0481(4) Uani 1 1 d . . .
O2 O -0.56101(11) -0.51162(12) 0.38368(10) 0.0299(3) Uani 1 1 d . . .
O2W O -0.2205(2) -0.1142(2) 0.1702(2) 0.0714(7) Uani 1 1 d . . .
O3 O -0.60223(12) -0.44421(12) 0.53450(10) 0.0342(3) Uani 1 1 d . . .
O3W O 0.0117(2) -0.1122(2) 0.0749(2) 0.0761(8) Uani 1 1 d . . .
O4 O -1.03351(18) -0.83847(16) 0.10450(12) 0.0639(6) Uani 1 1 d . . .
O5 O -0.97041(19) -0.91008(15) 0.18922(16) 0.0733(7) Uani 1 1 d . . .
O6 O -1.11356(17) -0.87642(19) 0.21990(17) 0.0878(9) Uani 1 1 d . . .
O7 O -0.35775(12) -0.30382(13) 0.37333(11) 0.0381(4) Uani 1 1 d . . .
O8 O -0.24440(13) -0.32915(15) 0.26581(13) 0.0441(4) Uani 1 1 d . . .
O9 O -0.37434(12) -0.48971(13) 0.28529(11) 0.0381(4) Uani 1 1 d . . .
O10 O -0.6011(4) -0.2782(4) 0.0140(4) 0.072(2) Uani 0.565(9) 1 d P A 1
O11 O -0.4173(4) -0.1827(6) 0.0725(6) 0.084(2) Uani 0.565(9) 1 d P A 1
O12 O -0.5305(9) -0.1693(6) 0.1746(4) 0.120(3) Uani 0.565(9) 1 d P A 1
O10' O -0.5188(8) -0.2590(6) -0.0111(4) 0.094(3) Uani 0.435(9) 1 d P A 2
O11' O -0.4109(5) -0.1367(5) 0.1431(8) 0.077(3) Uani 0.435(9) 1 d P A 2
O12' O -0.5914(5) -0.2081(5) 0.1137(7) 0.079(3) Uani 0.435(9) 1 d P A 2
H1WA H -0.175(3) -0.215(3) 0.145(2) 0.062(10) Uiso 1 1 d . . .
H1WB H -0.091(3) -0.217(3) 0.106(3) 0.104(14) Uiso 1 1 d . . .
H2WA H -0.279(3) -0.131(3) 0.149(3) 0.071(12) Uiso 1 1 d . . .
H2WB H -0.185(3) -0.052(3) 0.182(3) 0.083(13) Uiso 1 1 d . . .
H3WA H 0.021(3) -0.120(3) 0.023(3) 0.088(13) Uiso 1 1 d . . .
H3WB H 0.019(3) -0.055(3) 0.101(3) 0.067(11) 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'
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
O9 Mn1 O3 112.61(7) . 2_446
O9 Mn1 O2 99.30(6) . .
O3 Mn1 O2 92.90(6) 2_446 .
O9 Mn1 N3 104.36(7) . .
O3 Mn1 N3 141.42(7) 2_446 .
O2 Mn1 N3 91.67(6) . .
O9 Mn1 N4 101.28(7) . .
O3 Mn1 N4 88.54(7) 2_446 .
O2 Mn1 N4 157.03(7) . .
N3 Mn1 N4 73.44(8) . .
O8 Mn2 O1W 93.30(8) . .
O8 Mn2 N5 164.63(7) . .
O1W Mn2 N5 85.47(8) . .
O8 Mn2 N6 94.61(7) . .
O1W Mn2 N6 109.21(7) . .
N5 Mn2 N6 71.48(7) . .
O8 Mn2 N8 105.49(7) . .
O1W Mn2 N8 90.85(7) . .
N5 Mn2 N8 89.86(6) . .
N6 Mn2 N8 150.80(7) . .
O8 Mn2 N7 92.27(7) . .
O1W Mn2 N7 162.28(7) . .
N5 Mn2 N7 93.48(7) . .
N6 Mn2 N7 87.07(7) . .
N8 Mn2 N7 71.44(7) . .
O7 Mn3 O1 103.88(7) . 2_446
O7 Mn3 O2 106.18(6) . .
O1 Mn3 O2 95.70(6) 2_446 .
O7 Mn3 N1 107.72(7) . .
O1 Mn3 N1 89.58(6) 2_446 .
O2 Mn3 N1 143.28(6) . .
O7 Mn3 N2 93.49(7) . .
O1 Mn3 N2 158.83(7) 2_446 .
O2 Mn3 N2 90.90(6) . .
N1 Mn3 N2 73.43(7) . .
O1 P1 O3 115.83(9) . .
O1 P1 O2 111.09(9) . .
O3 P1 O2 107.95(9) . .
O1 P1 C3 107.65(9) . .
O3 P1 C3 106.70(9) . .
O2 P1 C3 107.21(9) . .
O8 P2 O7 111.43(10) . .
O8 P2 O9 112.80(10) . .
O7 P2 O9 111.74(9) . .
O8 P2 C7 106.47(10) . .
O7 P2 C7 106.89(10) . .
O9 P2 C7 107.08(10) . .
O4 S1 O6 112.69(16) . .
O4 S1 O5 113.17(15) . .
O6 S1 O5 112.41(17) . .
O4 S1 C1 106.01(11) . .
O6 S1 C1 105.83(12) . .
O5 S1 C1 106.00(11) . .
O12' S2 O11 139.7(4) . .
O12' S2 O10 65.8(4) . .
O11 S2 O10 115.1(3) . .
O12' S2 O12 44.3(4) . .
O11 S2 O12 117.5(5) . .
O10 S2 O12 110.2(4) . .
O12' S2 O11' 110.8(4) . .
O11 S2 O11' 43.9(3) . .
O10 S2 O11' 145.6(3) . .
O12 S2 O11' 74.6(5) . .
O12' S2 O10' 110.4(5) . .
O11 S2 O10' 66.7(4) . .
O10 S2 O10' 50.0(3) . .
O12 S2 O10' 148.3(3) . .
O11' S2 O10' 107.9(5) . .
O12' S2 C9 112.6(3) . .
O11 S2 C9 106.1(2) . .
O10 S2 C9 104.71(19) . .
O12 S2 C9 101.4(2) . .
O11' S2 C9 107.6(2) . .
O10' S2 C9 107.4(2) . .
C22 N1 C23 118.5(2) . .
C22 N1 Mn3 124.95(16) . .
C23 N1 Mn3 116.57(15) . .
C13 N2 C24 118.0(2) . .
C13 N2 Mn3 127.01(19) . .
C24 N2 Mn3 114.97(15) . .
C25 N3 C36 118.3(2) . .
C25 N3 Mn1 126.01(17) . .
C36 N3 Mn1 115.56(16) . .
C34 N4 C35 117.7(2) . .
C34 N4 Mn1 126.86(18) . .
C35 N4 Mn1 115.44(17) . .
C46 N5 C47 117.6(2) . .
C46 N5 Mn2 126.55(16) . .
C47 N5 Mn2 115.87(14) . .
C37 N6 C48 117.7(2) . .
C37 N6 Mn2 126.16(17) . .
C48 N6 Mn2 115.47(14) . .
C49 N7 C60 118.0(2) . .
C49 N7 Mn2 125.71(18) . .
C60 N7 Mn2 116.07(15) . .
C58 N8 C59 117.5(2) . .
C58 N8 Mn2 126.11(16) . .
C59 N8 Mn2 116.36(15) . .
C6 C1 C2 120.2(2) . .
C6 C1 S1 118.85(16) . .
C2 C1 S1 120.95(17) . .
C1 C2 C3 120.18(19) . .
C4 C3 C2 118.88(19) . .
C4 C3 P1 120.60(16) . .
C2 C3 P1 120.51(15) . .
C3 C4 C5 120.8(2) . .
C6 C5 C4 120.1(2) . .
C5 C6 C1 119.8(2) . .
C8 C7 C12 118.4(2) . .
C8 C7 P2 119.57(16) . .
C12 C7 P2 122.06(18) . .
C9 C8 C7 120.8(2) . .
C10 C9 C8 120.1(2) . .
C10 C9 S2 120.28(18) . .
C8 C9 S2 119.58(18) . .
C11 C10 C9 119.7(2) . .
C10 C11 C12 120.3(2) . .
C11 C12 C7 120.7(2) . .
N2 C13 C14 122.8(3) . .
C15 C14 C13 119.4(3) . .
C14 C15 C16 120.4(3) . .
C15 C16 C24 116.0(3) . .
C15 C16 C17 125.1(3) . .
C24 C16 C17 118.9(3) . .
C18 C17 C16 121.9(3) . .
C17 C18 C19 120.7(3) . .
C23 C19 C20 117.1(2) . .
C23 C19 C18 119.2(3) . .
C20 C19 C18 123.7(3) . .
C21 C20 C19 119.8(2) . .
C20 C21 C22 119.4(3) . .
N1 C22 C21 122.5(2) . .
N1 C23 C19 122.7(2) . .
N1 C23 C24 117.5(2) . .
C19 C23 C24 119.9(2) . .
N2 C24 C16 123.3(2) . .
N2 C24 C23 117.3(2) . .
C16 C24 C23 119.3(2) . .
N3 C25 C26 122.9(3) . .
C27 C26 C25 118.9(3) . .
C26 C27 C28 120.3(3) . .
C27 C28 C36 117.2(3) . .
C27 C28 C29 124.4(3) . .
C36 C28 C29 118.4(3) . .
C30 C29 C28 122.1(3) . .
C29 C30 C31 121.1(3) . .
C32 C31 C35 117.4(3) . .
C32 C31 C30 123.8(3) . .
C35 C31 C30 118.8(3) . .
C33 C32 C31 119.8(3) . .
C32 C33 C34 119.0(3) . .
N4 C34 C33 123.5(3) . .
N4 C35 C31 122.6(3) . .
N4 C35 C36 117.4(2) . .
C31 C35 C36 120.0(2) . .
N3 C36 C28 122.3(3) . .
N3 C36 C35 118.1(2) . .
C28 C36 C35 119.6(2) . .
N6 C37 C38 122.9(2) . .
C39 C38 C37 119.4(2) . .
C38 C39 C40 119.5(2) . .
C48 C40 C39 117.4(2) . .
C48 C40 C41 119.8(2) . .
C39 C40 C41 122.8(2) . .
C42 C41 C40 120.9(2) . .
C41 C42 C43 121.1(2) . .
C44 C43 C47 116.9(2) . .
C44 C43 C42 123.6(2) . .
C47 C43 C42 119.5(2) . .
C45 C44 C43 119.9(2) . .
C44 C45 C46 119.3(2) . .
N5 C46 C45 123.2(2) . .
N5 C47 C43 123.0(2) . .
N5 C47 C48 118.0(2) . .
C43 C47 C48 118.9(2) . .
N6 C48 C40 123.0(2) . .
N6 C48 C47 117.4(2) . .
C40 C48 C47 119.5(2) . .
N7 C49 C50 123.3(3) . .
C51 C50 C49 119.1(3) . .
C50 C51 C52 119.6(3) . .
C51 C52 C60 117.7(3) . .
C51 C52 C53 122.9(2) . .
C60 C52 C53 119.3(3) . .
C54 C53 C52 121.0(2) . .
C53 C54 C55 121.2(3) . .
C56 C55 C59 117.7(2) . .
C56 C55 C54 122.8(2) . .
C59 C55 C54 119.5(2) . .
C57 C56 C55 119.2(2) . .
C56 C57 C58 119.4(2) . .
N8 C58 C57 123.6(2) . .
N8 C59 C55 122.6(2) . .
N8 C59 C60 118.0(2) . .
C55 C59 C60 119.4(2) . .
N7 C60 C52 122.3(2) . .
N7 C60 C59 118.1(2) . .
C52 C60 C59 119.5(2) . .
P1 O1 Mn3 131.63(9) . 2_446
P1 O2 Mn1 122.33(8) . .
P1 O2 Mn3 109.32(8) . .
Mn1 O2 Mn3 104.59(6) . .
P1 O3 Mn1 130.07(9) . 2_446
P2 O7 Mn3 128.86(10) . .
P2 O8 Mn2 164.10(12) . .
P2 O9 Mn1 139.72(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O9 2.0194(15) .
Mn1 O3 2.0966(15) 2_446
Mn1 O2 2.1774(15) .
Mn1 N3 2.2487(19) .
Mn1 N4 2.266(2) .
Mn2 O8 2.0129(16) .
Mn2 O1W 2.1946(19) .
Mn2 N5 2.3168(19) .
Mn2 N6 2.3198(19) .
Mn2 N8 2.3240(19) .
Mn2 N7 2.337(2) .
Mn3 O7 2.0255(16) .
Mn3 O1 2.1052(15) 2_446
Mn3 O2 2.1905(15) .
Mn3 N1 2.2286(18) .
Mn3 N2 2.273(2) .
P1 O1 1.5092(15) .
P1 O3 1.5218(15) .
P1 O2 1.5543(15) .
P1 C3 1.817(2) .
P2 O8 1.5099(16) .
P2 O7 1.5259(17) .
P2 O9 1.5271(16) .
P2 C7 1.816(2) .
S1 O4 1.4339(19) .
S1 O6 1.435(2) .
S1 O5 1.443(2) .
S1 C1 1.787(2) .
S2 O12' 1.366(5) .
S2 O11 1.380(4) .
S2 O10 1.433(4) .
S2 O12 1.453(5) .
S2 O11' 1.467(6) .
S2 O10' 1.508(6) .
S2 C9 1.783(2) .
N1 C22 1.329(3) .
N1 C23 1.354(3) .
N2 C13 1.324(3) .
N2 C24 1.358(3) .
N3 C25 1.332(3) .
N3 C36 1.358(3) .
N4 C34 1.329(3) .
N4 C35 1.355(3) .
N5 C46 1.331(3) .
N5 C47 1.357(3) .
N6 C37 1.331(3) .
N6 C48 1.362(3) .
N7 C49 1.323(3) .
N7 C60 1.361(3) .
N8 C58 1.326(3) .
N8 C59 1.367(3) .
C1 C6 1.386(3) .
C1 C2 1.395(3) .
C2 C3 1.401(3) .
C3 C4 1.386(3) .
C4 C5 1.391(3) .
C5 C6 1.385(3) .
C7 C8 1.396(3) .
C7 C12 1.397(3) .
C8 C9 1.391(3) .
C9 C10 1.389(3) .
C10 C11 1.382(4) .
C11 C12 1.393(4) .
C13 C14 1.390(4) .
C14 C15 1.360(5) .
C15 C16 1.407(5) .
C16 C24 1.410(3) .
C16 C17 1.431(5) .
C17 C18 1.345(5) .
C18 C19 1.434(4) .
C19 C23 1.406(3) .
C19 C20 1.407(4) .
C20 C21 1.363(4) .
C21 C22 1.394(3) .
C23 C24 1.444(3) .
C25 C26 1.396(4) .
C26 C27 1.362(5) .
C27 C28 1.403(5) .
C28 C36 1.411(3) .
C28 C29 1.443(5) .
C29 C30 1.331(6) .
C30 C31 1.437(5) .
C31 C32 1.400(5) .
C31 C35 1.415(4) .
C32 C33 1.363(5) .
C33 C34 1.395(4) .
C35 C36 1.436(4) .
C37 C38 1.406(4) .
C38 C39 1.359(4) .
C39 C40 1.413(3) .
C40 C48 1.402(3) .
C40 C41 1.434(4) .
C41 C42 1.345(4) .
C42 C43 1.434(3) .
C43 C44 1.408(3) .
C43 C47 1.415(3) .
C44 C45 1.359(4) .
C45 C46 1.399(4) .
C47 C48 1.443(3) .
C49 C50 1.403(4) .
C50 C51 1.360(4) .
C51 C52 1.405(4) .
C52 C60 1.411(3) .
C52 C53 1.440(4) .
C53 C54 1.345(4) .
C54 C55 1.429(4) .
C55 C56 1.407(4) .
C55 C59 1.415(3) .
C56 C57 1.368(4) .
C57 C58 1.401(3) .
C59 C60 1.438(3) .
O1 Mn3 2.1052(15) 2_446
O3 Mn1 2.0966(15) 2_446
