#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303492.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_4303492
loop_
_publ_author_name
'Carole Baffert'
'Maylis Orio'
'Dimitrios A. Pantazis'
'Carole Duboc'
'Allan G. Blackman'
'Geneviève Blondin'
'Frank Neese'
'Alain Deronzier'
'Marie-Noëlle Collomb'
_publ_section_title
;
Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core:
Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10281
_journal_page_last               10288
_journal_paper_doi               10.1021/ic901409y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C45 H35 Mn3 N9 O28.54 S4'
_chemical_formula_weight         1451.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 92.045(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.251(5)
_cell_length_b                   15.245(5)
_cell_length_c                   24.672(5)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.53
_cell_volume                     5357(3)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45791
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.735891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             2941
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0852
_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)+(0.0647P)²+44.7658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                6696
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901409y_si_001.cif
_cod_data_source_block           agbmn
_cod_database_code               4303492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.04245(7) 0.37557(7) 0.72280(4) 0.0193(3) Uani 1 1 d . . .
Mn2 Mn 0.16578(8) 0.29337(7) 0.73323(4) 0.0169(3) Uani 1 1 d . . .
Mn3 Mn 0.16181(8) 0.46894(7) 0.73358(5) 0.0205(3) Uani 1 1 d . . .
S1 S 0.58341(19) 0.14112(15) 0.55937(9) 0.0419(6) Uani 1 1 d . . .
S5 S -0.12431(19) 0.62232(15) 0.59131(8) 0.0413(6) Uani 1 1 d . . .
S2 S 0.62979(16) 0.38493(14) 0.59563(10) 0.0410(6) Uani 1 1 d . . .
S7 S -0.11278(19) 0.87558(18) 0.60381(12) 0.0553(7) Uani 1 1 d . A .
O4 O 0.0391(3) 0.2888(3) 0.7271(2) 0.0217(11) Uani 1 1 d . . .
O3 O 0.0346(3) 0.4659(3) 0.72529(19) 0.0210(11) Uani 1 1 d . . .
O16 O 0.5748(4) 0.1301(4) 0.6170(2) 0.0319(13) Uani 1 1 d . . .
O5 O 0.1583(4) 0.1997(3) 0.78770(19) 0.0223(11) Uani 1 1 d . . .
O8 O 0.1673(4) 0.5614(3) 0.6772(2) 0.0287(13) Uani 1 1 d . . .
N5 N 0.2281(5) 0.2290(4) 0.6356(2) 0.0238(15) Uani 1 1 d . . .
O1 O 0.1841(3) 0.3816(3) 0.68580(19) 0.0204(11) Uani 1 1 d . . .
O7 O 0.1548(4) 0.5591(3) 0.7911(2) 0.0269(12) Uani 1 1 d . . .
O2 O 0.1735(3) 0.3809(3) 0.78306(19) 0.0204(11) Uani 1 1 d . . .
O10 O 0.5789(4) 0.3614(4) 0.6433(2) 0.0423(16) Uani 1 1 d . . .
O6 O 0.1746(4) 0.2031(3) 0.6766(2) 0.0228(12) Uani 1 1 d . . .
N6 N 0.1940(4) 0.2269(4) 0.8355(2) 0.0221(14) Uani 1 1 d . . .
O25 O -0.1283(4) 0.5962(4) 0.6468(2) 0.0405(15) Uani 1 1 d . A .
O11 O 0.7220(4) 0.4198(4) 0.6050(3) 0.058(2) Uani 1 1 d . . .
O9 O -0.1484(4) 0.4639(4) 0.7176(2) 0.0260(13) Uani 1 1 d . . .
O13 O 0.6584(4) 0.2927(4) 0.5662(3) 0.0423(16) Uani 1 1 d . . .
O14 O 0.5718(5) 0.2484(4) 0.5466(2) 0.0409(15) Uani 1 1 d . . .
N4 N 0.3070(4) 0.2649(4) 0.7432(2) 0.0165(13) Uani 1 1 d . . .
O12 O 0.5705(5) 0.4307(5) 0.5570(3) 0.060(2) Uani 1 1 d . . .
O21 O -0.1271(5) 0.7739(5) 0.6285(3) 0.0501(17) Uani 1 1 d . . .
N3 N -0.0557(4) 0.3556(4) 0.6426(2) 0.0235(14) Uani 1 1 d . . .
N8 N 0.1992(5) 0.5382(4) 0.8384(3) 0.0340(18) Uani 1 1 d . . .
O30 O 0.6831(4) 0.4036(5) 0.7388(3) 0.059(2) Uani 1 1 d . . .
C35 C 0.2830(5) 0.2538(5) 0.8414(3) 0.0213(16) Uani 1 1 d . . .
N9 N 0.2208(6) 0.5381(4) 0.6349(3) 0.038(2) Uani 1 1 d . . .
O17 O 0.6770(6) 0.1185(5) 0.5413(3) 0.067(2) Uani 1 1 d . . .
O15 O 0.5063(7) 0.1128(5) 0.5280(3) 0.070(2) Uani 1 1 d . . .
C36 C 0.3451(5) 0.2513(5) 0.7939(3) 0.0190(16) Uani 1 1 d . . .
C40 C 0.3619(5) 0.2530(4) 0.7004(3) 0.0184(16) Uani 1 1 d . . .
N1 N -0.1384(4) 0.2807(4) 0.7197(2) 0.0237(14) Uani 1 1 d . . .
C45 C 0.1876(7) 0.2245(5) 0.5856(3) 0.031(2) Uani 1 1 d . . .
H45 H 0.1255 0.2067 0.5807 0.038 Uiso 1 1 calc R . .
C42 C 0.3687(7) 0.2795(5) 0.6002(3) 0.032(2) Uani 1 1 d . . .
H42 H 0.4304 0.2983 0.6053 0.038 Uiso 1 1 calc R . .
C34 C 0.3161(6) 0.2809(5) 0.8924(3) 0.033(2) Uani 1 1 d . . .
H34 H 0.3774 0.3009 0.8972 0.040 Uiso 1 1 calc R . .
O19 O -0.1826(6) 0.8856(5) 0.5619(3) 0.074(2) Uani 1 1 d . . .
C38 C 0.4964(6) 0.2256(5) 0.7589(4) 0.033(2) Uani 1 1 d . . .
H38 H 0.5604 0.2156 0.7643 0.039 Uiso 1 1 calc R . .
C29 C 0.2255(10) 0.5289(6) 0.5395(4) 0.063(4) Uani 1 1 d . . .
H29 H 0.1975 0.5376 0.5053 0.075 Uiso 1 1 calc R . .
C31 C 0.1354(6) 0.2235(5) 0.8783(3) 0.0282(19) Uani 1 1 d . . .
H31 H 0.0739 0.2040 0.8731 0.034 Uiso 1 1 calc R . .
N2 N -0.0705(4) 0.3641(4) 0.8018(2) 0.0222(14) Uani 1 1 d . . .
N7 N 0.3034(5) 0.4995(4) 0.7419(4) 0.0366(19) Uani 1 1 d . . .
C1 C -0.0324(6) 0.4150(5) 0.8406(3) 0.0288(18) Uani 1 1 d . . .
H1 H 0.0052 0.4621 0.8312 0.035 Uiso 1 1 calc R . .
C37 C 0.4389(5) 0.2326(5) 0.8022(3) 0.0277(18) Uani 1 1 d . . .
H37 H 0.4635 0.2246 0.8373 0.033 Uiso 1 1 calc R . .
C5 C -0.1285(5) 0.2967(5) 0.8143(3) 0.0258(18) Uani 1 1 d . . .
C10 C -0.1608(5) 0.2439(6) 0.6720(3) 0.0287(19) Uani 1 1 d . . .
C39 C 0.4568(5) 0.2338(5) 0.7067(3) 0.0272(18) Uani 1 1 d . . .
H39 H 0.4934 0.2265 0.6766 0.033 Uiso 1 1 calc R . .
C3 C -0.1041(6) 0.3309(6) 0.9086(3) 0.034(2) Uani 1 1 d . . .
H3 H -0.1143 0.3190 0.9449 0.041 Uiso 1 1 calc R . .
C12 C -0.1153(6) 0.2595(7) 0.5740(3) 0.041(2) Uani 1 1 d . . .
H12 H -0.1529 0.2124 0.5631 0.049 Uiso 1 1 calc R . .
C6 C -0.1680(5) 0.2479(5) 0.7674(3) 0.0239(17) Uani 1 1 d . . .
C16 C 0.1483(7) 0.5461(5) 0.8845(3) 0.036(2) Uani 1 1 d . . .
H16 H 0.0860 0.5641 0.8818 0.043 Uiso 1 1 calc R . .
C23 C 0.4947(8) 0.5337(7) 0.7504(9) 0.096(6) Uani 1 1 d . . .
H23 H 0.5592 0.5426 0.7536 0.115 Uiso 1 1 calc R . .
C11 C -0.1121(5) 0.2865(5) 0.6272(3) 0.0266(18) Uani 1 1 d . . .
O28 O 0.4751(7) 0.3769(6) 0.4510(5) 0.088(3) Uani 1 1 d . . .
C7 C -0.2285(6) 0.1775(5) 0.7667(3) 0.0308(19) Uani 1 1 d . . .
H7 H -0.2512 0.1552 0.7988 0.037 Uiso 1 1 calc R . .
C41 C 0.3183(6) 0.2557(5) 0.6448(3) 0.0250(18) Uani 1 1 d . . .
C20 C 0.2893(6) 0.5103(5) 0.8412(4) 0.039(2) Uani 1 1 d . . .
C14 C -0.0081(6) 0.3729(6) 0.5522(3) 0.039(2) Uani 1 1 d . . .
H14 H 0.0262 0.4032 0.5269 0.047 Uiso 1 1 calc R . .
C9 C -0.2208(6) 0.1729(6) 0.6686(4) 0.038(2) Uani 1 1 d . . .
H9 H -0.2377 0.1476 0.6354 0.045 Uiso 1 1 calc R . .
C8 C -0.2552(6) 0.1403(6) 0.7170(4) 0.039(2) Uani 1 1 d . . .
H8 H -0.2966 0.0931 0.7159 0.047 Uiso 1 1 calc R . .
C30 C 0.1762(8) 0.5491(5) 0.5862(4) 0.045(3) Uani 1 1 d . . .
H30 H 0.1147 0.5694 0.5836 0.054 Uiso 1 1 calc R . .
C2 C -0.0480(6) 0.3985(5) 0.8946(3) 0.0316(19) Uani 1 1 d . . .
H2 H -0.0200 0.4338 0.9213 0.038 Uiso 1 1 calc R . .
C26 C 0.3102(7) 0.5087(5) 0.6433(5) 0.046(3) Uani 1 1 d . . .
C33 C 0.2578(7) 0.2779(6) 0.9359(3) 0.040(2) Uani 1 1 d . . .
H33 H 0.2801 0.2957 0.9701 0.048 Uiso 1 1 calc R . .
C17 C 0.1879(8) 0.5279(5) 0.9337(4) 0.047(3) Uani 1 1 d . . .
H17 H 0.1527 0.5343 0.9645 0.056 Uiso 1 1 calc R . .
C24 C 0.4516(8) 0.5242(6) 0.7016(7) 0.075(5) Uani 1 1 d . . .
H24 H 0.4865 0.5284 0.6706 0.090 Uiso 1 1 calc R . .
C15 C -0.0049(6) 0.3988(6) 0.6064(3) 0.032(2) Uani 1 1 d . . .
H15 H 0.0323 0.4460 0.6175 0.039 Uiso 1 1 calc R . .
C4 C -0.1466(6) 0.2789(6) 0.8674(3) 0.034(2) Uani 1 1 d . . .
H4 H -0.1865 0.2331 0.8761 0.041 Uiso 1 1 calc R . .
C43 C 0.3297(8) 0.2759(6) 0.5486(3) 0.043(2) Uani 1 1 d . . .
H43 H 0.3644 0.2931 0.5192 0.052 Uiso 1 1 calc R . .
C19 C 0.3283(8) 0.4915(5) 0.8947(6) 0.066(4) Uani 1 1 d . . .
H19 H 0.3902 0.4726 0.8987 0.080 Uiso 1 1 calc R . .
C44 C 0.2413(8) 0.2475(5) 0.5407(3) 0.038(2) Uani 1 1 d . . .
H44 H 0.2153 0.2429 0.5057 0.046 Uiso 1 1 calc R . .
C32 C 0.1682(7) 0.2493(6) 0.9291(3) 0.037(2) Uani 1 1 d . . .
H32 H 0.1291 0.2470 0.9585 0.045 Uiso 1 1 calc R . .
C13 C -0.0617(7) 0.3032(7) 0.5367(3) 0.048(3) Uani 1 1 d . . .
H13 H -0.0626 0.2846 0.5008 0.057 Uiso 1 1 calc R . .
C27 C 0.3565(9) 0.4856(6) 0.5959(6) 0.074(5) Uani 1 1 d . . .
H27 H 0.4168 0.4624 0.5990 0.089 Uiso 1 1 calc R . .
O20 O -0.0200(6) 0.8801(8) 0.5871(6) 0.133(5) Uani 1 1 d . . .
C21 C 0.3453(6) 0.5116(5) 0.7909(5) 0.050(3) Uani 1 1 d . . .
O18 O -0.1333(11) 0.9189(6) 0.6526(4) 0.135(5) Uani 1 1 d . . .
C22 C 0.4409(7) 0.5299(6) 0.7960(6) 0.068(4) Uani 1 1 d . . .
H22 H 0.4688 0.5396 0.8301 0.082 Uiso 1 1 calc R . .
C18 C 0.2766(10) 0.5008(7) 0.9389(5) 0.059(3) Uani 1 1 d . . .
H18 H 0.3029 0.4883 0.9731 0.071 Uiso 1 1 calc R . .
C25 C 0.3549(6) 0.5079(5) 0.6963(5) 0.050(3) Uani 1 1 d . . .
C28 C 0.3146(10) 0.4966(7) 0.5445(6) 0.081(5) Uani 1 1 d . . .
H28 H 0.3472 0.4819 0.5137 0.097 Uiso 1 1 calc R . .
O22A O -0.0800(7) 0.7169(6) 0.5887(4) 0.038(3) Uani 0.648(11) 1 d P A 1
O23A O -0.2252(7) 0.6344(6) 0.5693(4) 0.040(3) Uani 0.648(11) 1 d P A 1
O24A O -0.0704(8) 0.5720(6) 0.5592(4) 0.045(3) Uani 0.648(11) 1 d P A 1
O22B O -0.1626(11) 0.7186(12) 0.5806(6) 0.035(5) Uani 0.352(11) 1 d P A 2
O23B O -0.1532(12) 0.5787(12) 0.5444(6) 0.040(5) Uani 0.352(11) 1 d P A 2
O24B O -0.0106(11) 0.6386(11) 0.5831(6) 0.034(5) Uani 0.352(11) 1 d P A 2
O27 O 0.0029(10) 0.9108(9) 0.4726(7) 0.145(9) Uani 0.88(3) 1 d P . .
O26 O 0.3135(16) 0.4395(13) 1.0506(8) 0.052(9) Uani 0.32(2) 1 d P . .
O29 O 0.4282(17) 0.3933(16) 0.4087(11) 0.066(11) Uani 0.34(3) 1 d P . .
H9A H -0.207(8) 0.440(7) 0.715(4) 0.06(3) Uiso 1 1 d . . .
H9B H -0.148(6) 0.487(6) 0.692(4) 0.03(3) 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
O3 Mn1 O4 100.1(2) . . ?
O3 Mn1 N1 175.2(2) . . ?
O4 Mn1 N1 84.7(2) . . ?
O3 Mn1 N3 100.9(2) . . ?
O4 Mn1 N3 89.0(2) . . ?
N1 Mn1 N3 79.1(3) . . ?
O3 Mn1 N2 100.3(2) . . ?
O4 Mn1 N2 91.8(2) . . ?
N1 Mn1 N2 79.3(2) . . ?
N3 Mn1 N2 158.2(3) . . ?
O3 Mn1 O9 86.8(2) . . ?
O4 Mn1 O9 173.0(3) . . ?
N1 Mn1 O9 88.4(3) . . ?
N3 Mn1 O9 89.7(2) . . ?
N2 Mn1 O9 86.9(2) . . ?
O3 Mn1 Mn2 74.36(16) . . ?
O4 Mn1 Mn2 25.77(16) . . ?
N1 Mn1 Mn2 110.46(18) . . ?
N3 Mn1 Mn2 94.22(17) . . ?
N2 Mn1 Mn2 95.92(18) . . ?
O9 Mn1 Mn2 161.2(2) . . ?
O4 Mn2 O1 98.1(2) . . ?
O4 Mn2 O2 97.0(2) . . ?
O1 Mn2 O2 83.4(2) . . ?
O4 Mn2 O5 87.2(2) . . ?
O1 Mn2 O5 174.4(2) . . ?
O2 Mn2 O5 94.3(2) . . ?
O4 Mn2 O6 90.1(2) . . ?
O1 Mn2 O6 92.7(2) . . ?
O2 Mn2 O6 172.3(2) . . ?
O5 Mn2 O6 89.1(2) . . ?
O4 Mn2 N4 165.5(2) . . ?
O1 Mn2 N4 94.1(2) . . ?
O2 Mn2 N4 92.2(2) . . ?
O5 Mn2 N4 80.9(2) . . ?
O6 Mn2 N4 81.4(2) . . ?
O4 Mn2 Mn3 90.99(16) . . ?
O1 Mn2 Mn3 42.41(15) . . ?
O2 Mn2 Mn3 42.56(15) . . ?
O5 Mn2 Mn3 136.24(15) . . ?
O6 Mn2 Mn3 134.66(15) . . ?
N4 Mn2 Mn3 103.34(16) . . ?
O4 Mn2 Mn1 25.07(15) . . ?
O1 Mn2 Mn1 79.22(16) . . ?
O2 Mn2 Mn1 78.54(16) . . ?
O5 Mn2 Mn1 105.34(15) . . ?
O6 Mn2 Mn1 107.27(16) . . ?
N4 Mn2 Mn1 169.10(16) . . ?
Mn3 Mn2 Mn1 65.92(4) . . ?
O1 Mn3 O2 83.2(2) . . ?
O1 Mn3 O3 96.1(2) . . ?
O2 Mn3 O3 97.1(2) . . ?
O1 Mn3 O7 171.7(2) . . ?
O2 Mn3 O7 92.1(2) . . ?
O3 Mn3 O7 91.3(2) . . ?
O1 Mn3 O8 93.1(2) . . ?
O2 Mn3 O8 172.1(2) . . ?
O3 Mn3 O8 90.2(2) . . ?
O7 Mn3 O8 90.7(2) . . ?
O1 Mn3 N7 92.1(3) . . ?
O2 Mn3 N7 91.9(3) . . ?
O3 Mn3 N7 168.5(2) . . ?
O7 Mn3 N7 81.2(3) . . ?
O8 Mn3 N7 81.2(3) . . ?
O1 Mn3 Mn2 42.26(15) . . ?
O2 Mn3 Mn2 42.50(15) . . ?
O3 Mn3 Mn2 89.74(16) . . ?
O7 Mn3 Mn2 134.27(16) . . ?
O8 Mn3 Mn2 134.97(16) . . ?
N7 Mn3 Mn2 101.77(18) . . ?
O15 S1 O16 114.8(4) . . ?
O15 S1 O17 117.9(5) . . ?
O16 S1 O17 112.6(4) . . ?
O15 S1 O14 97.3(4) . . ?
O16 S1 O14 106.8(3) . . ?
O17 S1 O14 105.0(4) . . ?
O24A S5 O23B 53.1(8) . . ?
O24A S5 O25 116.3(5) . . ?
O23B S5 O25 130.2(8) . . ?
O24A S5 O23A 113.9(6) . . ?
O23B S5 O23A 60.9(9) . . ?
O25 S5 O23A 107.7(5) . . ?
O24A S5 O22A 104.8(6) . . ?
O23B S5 O22A 120.8(8) . . ?
O25 S5 O22A 109.0(4) . . ?
O23A S5 O22A 104.3(5) . . ?
O24A S5 O22B 128.6(7) . . ?
O23B S5 O22B 102.4(9) . . ?
O25 S5 O22B 113.1(6) . . ?
O23A S5 O22B 61.0(7) . . ?
O22A S5 O22B 44.1(6) . . ?
O24A S5 O24B 55.9(7) . . ?
O23B S5 O24B 103.5(9) . . ?
O25 S5 O24B 103.4(6) . . ?
O23A S5 O24B 148.1(6) . . ?
O22A S5 O24B 57.6(7) . . ?
O22B S5 O24B 100.0(8) . . ?
O11 S2 O12 116.3(4) . . ?
O11 S2 O10 116.4(4) . . ?
O12 S2 O10 111.2(4) . . ?
O11 S2 O13 98.6(4) . . ?
O12 S2 O13 105.8(4) . . ?
O10 S2 O13 106.6(3) . . ?
O20 S7 O18 117.0(9) . . ?
O20 S7 O19 115.1(7) . . ?
O18 S7 O19 114.2(7) . . ?
O20 S7 O21 106.3(5) . . ?
O18 S7 O21 95.2(5) . . ?
O19 S7 O21 105.9(4) . . ?
Mn1 O4 Mn2 129.2(3) . . ?
Mn1 O3 Mn3 129.9(3) . . ?
N6 O5 Mn2 110.5(4) . . ?
N9 O8 Mn3 112.9(4) . . ?
C45 N5 O6 116.0(7) . . ?
C45 N5 C41 122.8(7) . . ?
O6 N5 C41 121.2(6) . . ?
Mn2 O1 Mn3 95.3(2) . . ?
N8 O7 Mn3 115.0(4) . . ?
Mn2 O2 Mn3 94.9(2) . . ?
N5 O6 Mn2 112.4(4) . . ?
O5 N6 C35 121.5(6) . . ?
O5 N6 C31 116.4(6) . . ?
C35 N6 C31 122.0(7) . . ?
Mn1 O9 H9A 114(7) . . ?
Mn1 O9 H9B 110(7) . . ?
H9A O9 H9B 101(9) . . ?
O14 O13 S2 108.6(4) . . ?
O13 O14 S1 108.0(4) . . ?
C40 N4 C36 118.4(6) . . ?
C40 N4 Mn2 121.7(5) . . ?
C36 N4 Mn2 119.8(5) . . ?
O22A O21 O22B 46.4(7) . . ?
O22A O21 S7 103.6(5) . . ?
O22B O21 S7 105.7(8) . . ?
C15 N3 C11 121.2(7) . . ?
C15 N3 Mn1 123.3(6) . . ?
C11 N3 Mn1 115.0(5) . . ?
O7 N8 C20 122.3(8) . . ?
O7 N8 C16 116.9(7) . . ?
C20 N8 C16 120.8(8) . . ?
N6 C35 C34 118.7(7) . . ?
N6 C35 C36 119.6(6) . . ?
C34 C35 C36 121.7(7) . . ?
C30 N9 C26 125.8(8) . . ?
C30 N9 O8 113.1(7) . . ?
C26 N9 O8 121.0(8) . . ?
N4 C36 C37 121.5(7) . . ?
N4 C36 C35 119.2(6) . . ?
C37 C36 C35 119.2(7) . . ?
N4 C40 C39 122.0(7) . . ?
N4 C40 C41 119.0(7) . . ?
C39 C40 C41 118.9(7) . . ?
C10 N1 C6 122.5(7) . . ?
C10 N1 Mn1 118.9(5) . . ?
C6 N1 Mn1 118.0(5) . . ?
N5 C45 C44 118.7(8) . . ?
N5 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C33 C34 C35 120.0(9) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C37 C38 C39 118.6(8) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C28 C29 C30 119.7(12) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
N6 C31 C32 119.6(8) . . ?
N6 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C1 N2 C5 120.8(6) . . ?
C1 N2 Mn1 123.7(5) . . ?
C5 N2 Mn1 115.4(5) . . ?
C21 N7 C25 119.6(8) . . ?
C21 N7 Mn3 121.3(7) . . ?
C25 N7 Mn3 119.1(7) . . ?
N2 C1 C2 120.8(7) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N2 C5 C4 120.1(7) . . ?
N2 C5 C6 114.9(6) . . ?
C4 C5 C6 124.9(7) . . ?
N1 C10 C9 120.8(7) . . ?
N1 C10 C11 111.8(7) . . ?
C9 C10 C11 127.3(7) . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C11 C12 C13 119.3(9) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C6 C7 119.4(7) . . ?
N1 C6 C5 111.9(7) . . ?
C7 C6 C5 128.7(7) . . ?
C17 C16 N8 120.7(9) . . ?
C17 C16 H16 119.6 . . ?
N8 C16 H16 119.6 . . ?
C24 C23 C22 118.5(11) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N3 C11 C12 119.5(7) . . ?
N3 C11 C10 114.7(7) . . ?
C12 C11 C10 125.7(8) . . ?
C6 C7 C8 118.6(7) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N5 C41 C42 117.3(7) . . ?
N5 C41 C40 120.6(7) . . ?
C42 C41 C40 122.0(8) . . ?
N8 C20 C19 116.2(10) . . ?
N8 C20 C21 119.1(8) . . ?
C19 C20 C21 124.2(9) . . ?
C13 C14 C15 119.4(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C9 C8 117.5(8) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C7 C8 C9 121.0(8) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N9 C30 C29 118.1(10) . . ?
N9 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N9 C26 C27 114.9(12) . . ?
N9 C26 C25 121.7(8) . . ?
C27 C26 C25 123.3(11) . . ?
C32 C33 C34 120.3(8) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C18 C17 C16 121.0(11) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C23 C24 C25 121.4(13) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N3 C15 C14 120.0(8) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C44 C43 C42 119.7(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C18 C19 C20 121.2(10) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C43 C44 C45 119.9(8) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C28 C27 C26 121.9(12) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N7 C21 C22 120.7(12) . . ?
N7 C21 C20 120.8(8) . . ?
C22 C21 C20 118.5(11) . . ?
C23 C22 C21 120.2(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C17 C18 C19 120.0(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N7 C25 C24 119.5(12) . . ?
N7 C25 C26 121.1(8) . . ?
C24 C25 C26 119.1(11) . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O21 O22A S5 108.4(6) . . ?
O21 O22B S5 106.3(9) . . ?
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
Mn1 O3 1.761(5) . ?
Mn1 O4 1.761(5) . ?
Mn1 N1 1.990(6) . ?
Mn1 N3 2.005(6) . ?
Mn1 N2 2.012(6) . ?
Mn1 O9 2.023(6) . ?
Mn1 Mn2 3.2230(18) . ?
Mn2 O4 1.807(5) . ?
Mn2 O1 1.808(5) . ?
Mn2 O2 1.815(5) . ?
Mn2 O5 1.967(5) . ?
Mn2 O6 1.969(5) . ?
Mn2 N4 2.065(6) . ?
Mn2 Mn3 2.6772(17) . ?
Mn3 O1 1.813(5) . ?
Mn3 O2 1.818(5) . ?
Mn3 O3 1.818(5) . ?
Mn3 O7 1.980(5) . ?
Mn3 O8 1.984(5) . ?
Mn3 N7 2.074(7) . ?
S1 O15 1.391(8) . ?
S1 O16 1.442(5) . ?
S1 O17 1.463(7) . ?
S1 O14 1.673(6) . ?
S5 O24A 1.361(9) . ?
S5 O23B 1.385(16) . ?
S5 O25 1.428(6) . ?
S5 O23A 1.529(10) . ?
S5 O22A 1.577(10) . ?
S5 O22B 1.584(18) . ?
S5 O24B 1.658(15) . ?
S2 O11 1.429(7) . ?
S2 O12 1.433(7) . ?
S2 O10 1.448(6) . ?
S2 O13 1.641(6) . ?
S7 O20 1.401(9) . ?
S7 O18 1.412(10) . ?
S7 O19 1.418(8) . ?
S7 O21 1.681(8) . ?
O5 N6 1.333(8) . ?
O8 N9 1.361(8) . ?
N5 C45 1.343(10) . ?
N5 O6 1.347(8) . ?
N5 C41 1.361(10) . ?
O7 N8 1.346(8) . ?
N6 C35 1.335(10) . ?
N6 C31 1.371(9) . ?
O9 H9A 0.91(12) . ?
O9 H9B 0.74(10) . ?
O13 O14 1.473(9) . ?
N4 C40 1.349(9) . ?
N4 C36 1.362(9) . ?
O21 O22A 1.490(11) . ?
O21 O22B 1.524(17) . ?
N3 C15 1.342(10) . ?
N3 C11 1.371(10) . ?
N8 C20 1.353(11) . ?
N8 C16 1.376(11) . ?
C35 C34 1.392(11) . ?
C35 C36 1.494(10) . ?
N9 C30 1.349(13) . ?
N9 C26 1.359(12) . ?
C36 C37 1.375(11) . ?
C40 C39 1.387(11) . ?
C40 C41 1.485(10) . ?
N1 C10 1.332(10) . ?
N1 C6 1.358(9) . ?
C45 C44 1.413(12) . ?
C45 H45 0.9300 . ?
C42 C43 1.371(12) . ?
C42 C41 1.385(11) . ?
C42 H42 0.9300 . ?
C34 C33 1.382(12) . ?
C34 H34 0.9300 . ?
C38 C37 1.374(11) . ?
C38 C39 1.393(12) . ?
C38 H38 0.9300 . ?
C29 C28 1.364(18) . ?
C29 C30 1.405(12) . ?
C29 H29 0.9300 . ?
C31 C32 1.381(12) . ?
C31 H31 0.9300 . ?
N2 C1 1.332(10) . ?
N2 C5 1.361(10) . ?
N7 C21 1.343(13) . ?
N7 C25 1.370(13) . ?
C1 C2 1.381(11) . ?
C1 H1 0.9300 . ?
C37 H37 0.9300 . ?
C5 C4 1.371(11) . ?
C5 C6 1.472(11) . ?
C10 C9 1.380(12) . ?
C10 C11 1.477(11) . ?
C39 H39 0.9300 . ?
C3 C2 1.358(12) . ?
C3 C4 1.409(12) . ?
C3 H3 0.9300 . ?
C12 C11 1.375(11) . ?
C12 C13 1.386(13) . ?
C12 H12 0.9300 . ?
C6 C7 1.377(11) . ?
C16 C17 1.348(12) . ?
C16 H16 0.9300 . ?
C23 C24 1.34(2) . ?
C23 C22 1.38(2) . ?
C23 H23 0.9300 . ?
O28 O29 1.24(2) . ?
C7 C8 1.392(12) . ?
C7 H7 0.9300 . ?
C20 C19 1.443(15) . ?
C20 C21 1.497(15) . ?
C14 C13 1.356(14) . ?
C14 C15 1.393(12) . ?
C14 H14 0.9300 . ?
C9 C8 1.397(12) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C26 C27 1.409(14) . ?
C26 C25 1.434(15) . ?
C33 C32 1.353(14) . ?
C33 H33 0.9300 . ?
C17 C18 1.332(15) . ?
C17 H17 0.9300 . ?
C24 C25 1.402(15) . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C43 C44 1.340(14) . ?
C43 H43 0.9300 . ?
C19 C18 1.344(17) . ?
C19 H19 0.9300 . ?
C44 H44 0.9300 . ?
C32 H32 0.9300 . ?
C13 H13 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C21 C22 1.392(13) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
