# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jan Reedijk'
_publ_contact_author_email       REEDIJK@CHEM.LEIDENUNIV.NL

_publ_section_title              
;
High nuclearity manganese(III) compounds containing
phenol-pyrazole ligands: the influence of the ligand on the core geometry
;
loop_
_publ_author_name
'Jan Reedijk'
'Rene de Gelder'
'L de Jongh'
'Graham de Ruiter'
'Ilpo Mutikainen'
;
J.M.M.Smits
;
'Stefania Tanase'
'Urho Turpeinen'
'Marta Viciano-Chumillas'

# Attachment 'viciano_Compound_1.cif'

data_leid57
_database_code_depnum_ccdc_archive 'CCDC 676870'
#TrackingRef 'viciano_Compound_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H72 Mn8 N16 O15'
_chemical_formula_weight         1985.10

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.139(6)
_cell_length_b                   15.162(5)
_cell_length_c                   20.726(5)
_cell_angle_alpha                78.212(18)
_cell_angle_beta                 86.77(2)
_cell_angle_gamma                70.32(3)
_cell_volume                     4095(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      208(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70380
_diffrn_reflns_av_R_equivalents  0.1847
_diffrn_reflns_av_sigmaI/netI    0.1856
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14388
_reflns_number_gt                6952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+44.6641P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14388
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2287
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.2330
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30961(13) 0.28398(13) 0.18126(8) 0.0371(5) Uani 1 d . . .
Mn2 Mn 0.15582(14) 0.16815(13) 0.17520(8) 0.0414(5) Uani 1 d . . .
Mn3 Mn 0.44680(13) 0.19887(12) 0.31841(8) 0.0373(5) Uani 1 d . . .
Mn4 Mn 0.15634(14) 0.01229(13) 0.31330(8) 0.0437(5) Uani 1 d . . .
Mn5 Mn 0.36582(13) 0.05562(12) 0.24864(8) 0.0362(5) Uani 1 d . . .
Mn6 Mn 0.20294(13) 0.21572(13) 0.31358(8) 0.0387(5) Uani 1 d . . .
Mn7 Mn 0.37076(15) 0.12242(14) 0.08803(8) 0.0465(5) Uani 1 d . . .
Mn8 Mn 0.06438(14) 0.39714(13) 0.20352(8) 0.0428(5) Uani 1 d . . .
O1 O 0.3759(6) 0.1782(5) 0.2514(3) 0.0366(19) Uani 1 d . . .
O2 O 0.1737(5) 0.1294(5) 0.2688(3) 0.0359(19) Uani 1 d . . .
O3 O 0.2965(5) 0.1135(5) 0.1662(3) 0.039(2) Uani 1 d . . .
O4 O 0.1906(5) 0.3019(5) 0.2308(3) 0.037(2) Uani 1 d . . .
N11 N 0.3917(7) 0.3627(7) 0.2112(4) 0.039(2) Uani 1 d . . .
N12 N 0.4413(7) 0.3244(6) 0.2708(4) 0.036(2) Uani 1 d . . .
C13 C 0.4954(9) 0.3778(8) 0.2826(5) 0.035(3) Uani 1 d . . .
C14 C 0.4789(10) 0.4551(9) 0.2287(6) 0.054(4) Uani 1 d . . .
H14 H 0.5056 0.5052 0.2225 0.065 Uiso 1 calc R . .
C15 C 0.4145(10) 0.4407(9) 0.1870(6) 0.055(4) Uani 1 d . . .
H15 H 0.3900 0.4813 0.1465 0.065 Uiso 1 calc R . .
O21 O 0.5097(6) 0.2150(5) 0.3874(3) 0.042(2) Uani 1 d . . .
C22 C 0.5527(9) 0.2791(8) 0.3932(5) 0.038(3) Uani 1 d . . .
C23 C 0.5512(8) 0.3568(8) 0.3434(5) 0.034(3) Uani 1 d . . .
C24 C 0.5999(10) 0.4184(10) 0.3536(6) 0.056(4) Uani 1 d . . .
H24 H 0.6003 0.4700 0.3197 0.067 Uiso 1 calc R . .
C25 C 0.6470(10) 0.4054(10) 0.4121(7) 0.058(4) Uani 1 d . . .
H25 H 0.6791 0.4480 0.4187 0.070 Uiso 1 calc R . .
C26 C 0.6472(9) 0.3287(10) 0.4616(6) 0.053(4) Uani 1 d . . .
H26 H 0.6790 0.3193 0.5022 0.064 Uiso 1 calc R . .
C27 C 0.6015(9) 0.2674(9) 0.4514(6) 0.043(3) Uani 1 d . . .
H27 H 0.6032 0.2151 0.4853 0.052 Uiso 1 calc R . .
N31 N 0.0893(7) 0.0589(7) 0.1773(4) 0.041(3) Uani 1 d . . .
N32 N 0.0936(7) -0.0020(7) 0.2372(5) 0.042(3) Uani 1 d . . .
C33 C 0.0429(9) -0.0610(9) 0.2343(6) 0.042(3) Uani 1 d . . .
C34 C 0.0083(9) -0.0402(9) 0.1699(6) 0.046(3) Uani 1 d . . .
H34 H -0.0285 -0.0707 0.1517 0.055 Uiso 1 calc R . .
C35 C 0.0389(9) 0.0343(8) 0.1381(6) 0.042(3) Uani 1 d . . .
H35 H 0.0250 0.0637 0.0935 0.051 Uiso 1 calc R . .
O41 O 0.1468(6) -0.1031(6) 0.3591(4) 0.051(2) Uani 1 d . . .
C42 C 0.0849(9) -0.1495(9) 0.3490(7) 0.051(4) Uani 1 d . . .
C43 C 0.0353(10) -0.1343(9) 0.2915(7) 0.047(3) Uani 1 d . . .
C44 C -0.0290(10) -0.1863(10) 0.2861(7) 0.064(4) Uani 1 d . . .
H44 H -0.0646 -0.1753 0.2466 0.076 Uiso 1 calc R . .
C45 C -0.0389(12) -0.2535(11) 0.3396(9) 0.071(4) Uani 1 d . . .
H45 H -0.0820 -0.2880 0.3364 0.085 Uiso 1 calc R . .
C46 C 0.0123(13) -0.2709(12) 0.3967(9) 0.085(5) Uani 1 d . . .
H46 H 0.0060 -0.3178 0.4325 0.102 Uiso 1 calc R . .
C47 C 0.0735(12) -0.2191(10) 0.4015(7) 0.071(5) Uani 1 d . . .
H47 H 0.1087 -0.2307 0.4412 0.085 Uiso 1 calc R . .
N51 N 0.4930(7) -0.0123(7) 0.1936(4) 0.038(2) Uani 1 d . . .
N52 N 0.4940(8) 0.0339(7) 0.1305(4) 0.049(3) Uani 1 d . . .
C53 C 0.5830(11) 0.0002(10) 0.1050(6) 0.052(4) Uani 1 d . . .
C54 C 0.6464(10) -0.0738(10) 0.1528(6) 0.062(4) Uani 1 d . . .
H54 H 0.7135 -0.1121 0.1489 0.075 Uiso 1 calc R . .
C55 C 0.5842(10) -0.0750(9) 0.2064(6) 0.053(4) Uani 1 d . . .
H55 H 0.6043 -0.1160 0.2474 0.063 Uiso 1 calc R . .
O61 O 0.4334(7) 0.1262(7) 0.0089(4) 0.062(3) Uani 1 d . . .
C62 C 0.5304(13) 0.0984(10) -0.0071(7) 0.058(4) Uani 1 d . . .
C63 C 0.6075(12) 0.0380(10) 0.0376(7) 0.065(4) Uani 1 d . . .
C64 C 0.7068(13) 0.0132(11) 0.0177(8) 0.083(5) Uani 1 d . . .
H64 H 0.7582 -0.0254 0.0481 0.100 Uiso 1 calc R . .
C65 C 0.7310(15) 0.0444(13) -0.0464(10) 0.099(6) Uani 1 d . . .
H65 H 0.7985 0.0297 -0.0593 0.119 Uiso 1 calc R . .
C66 C 0.6536(16) 0.0982(13) -0.0917(9) 0.095(6) Uani 1 d . . .
H66 H 0.6687 0.1158 -0.1362 0.114 Uiso 1 calc R . .
C67 C 0.5569(13) 0.1253(11) -0.0721(7) 0.080(5) Uani 1 d . . .
H67 H 0.5062 0.1633 -0.1031 0.096 Uiso 1 calc R . .
N71 N 0.0647(7) 0.3139(7) 0.3413(5) 0.049(3) Uani 1 d . . .
N72 N 0.0081(8) 0.3809(7) 0.2906(5) 0.046(3) Uani 1 d . . .
C73 C -0.0736(10) 0.4403(9) 0.3155(5) 0.049(3) Uani 1 d . . .
C74 C -0.0710(10) 0.4114(10) 0.3823(6) 0.060(4) Uani 1 d . . .
H74 H -0.1178 0.4395 0.4125 0.072 Uiso 1 calc R . .
C75 C 0.0128(10) 0.3338(11) 0.3962(6) 0.064(4) Uani 1 d . . .
H75 H 0.0325 0.2981 0.4389 0.077 Uiso 1 calc R . .
O81 O -0.0572(6) 0.4849(6) 0.1715(4) 0.052(2) Uani 1 d . . .
C82 C -0.1390(9) 0.5326(9) 0.2036(6) 0.047(3) Uani 1 d . . .
C83 C -0.1480(10) 0.5155(9) 0.2717(6) 0.046(3) Uani 1 d . . .
C84 C -0.2357(11) 0.5729(10) 0.2983(7) 0.068(4) Uani 1 d . . .
H84 H -0.2432 0.5647 0.3443 0.082 Uiso 1 calc R . .
C85 C -0.3091(12) 0.6396(10) 0.2586(7) 0.083(5) Uani 1 d . . .
H85 H -0.3673 0.6771 0.2770 0.099 Uiso 1 calc R . .
C86 C -0.2994(11) 0.6525(10) 0.1933(8) 0.077(5) Uani 1 d . . .
H86 H -0.3510 0.7000 0.1668 0.092 Uiso 1 calc R . .
C87 C -0.2164(10) 0.5987(9) 0.1630(6) 0.058(4) Uani 1 d . . .
H87 H -0.2126 0.6066 0.1168 0.070 Uiso 1 calc R . .
N91 N 0.4638(7) 0.0653(6) 0.3636(4) 0.037(2) Uani 1 d . . .
N92 N 0.4340(7) 0.0074(6) 0.3338(4) 0.032(2) Uani 1 d . . .
C93 C 0.4613(9) -0.0808(8) 0.3707(5) 0.038(3) Uani 1 d . . .
C94 C 0.5107(9) -0.0811(8) 0.4256(5) 0.039(3) Uani 1 d . . .
H94 H 0.5382 -0.1330 0.4604 0.047 Uiso 1 calc R . .
C95 C 0.5116(8) 0.0106(8) 0.4192(5) 0.037(3) Uani 1 d . . .
H95 H 0.5416 0.0320 0.4495 0.044 Uiso 1 calc R . .
O101 O 0.3133(5) -0.0481(5) 0.2706(3) 0.0377(19) Uani 1 d . . .
C102 C 0.3655(9) -0.1376(9) 0.3015(6) 0.041(3) Uani 1 d . . .
C103 C 0.4381(9) -0.1583(8) 0.3515(6) 0.040(3) Uani 1 d . . .
C104 C 0.4839(9) -0.2526(8) 0.3827(6) 0.043(3) Uani 1 d . . .
H104 H 0.5319 -0.2664 0.4161 0.052 Uiso 1 calc R . .
C105 C 0.4609(9) -0.3269(9) 0.3660(6) 0.048(3) Uani 1 d . . .
H105 H 0.4913 -0.3899 0.3888 0.057 Uiso 1 calc R . .
C106 C 0.3937(10) -0.3074(9) 0.3161(7) 0.053(4) Uani 1 d . . .
H106 H 0.3798 -0.3574 0.3026 0.064 Uiso 1 calc R . .
C107 C 0.3455(10) -0.2127(9) 0.2850(6) 0.051(3) Uani 1 d . . .
H107 H 0.2978 -0.2001 0.2516 0.061 Uiso 1 calc R . .
N111 N 0.2091(7) 0.0315(7) 0.3936(4) 0.040(2) Uani 1 d . . .
N112 N 0.2167(7) 0.1181(7) 0.3944(4) 0.041(3) Uani 1 d . . .
C113 C 0.2379(9) 0.1232(9) 0.4555(5) 0.043(3) Uani 1 d . . .
C114 C 0.2443(10) 0.0353(9) 0.4953(6) 0.052(4) Uani 1 d . . .
H114 H 0.2595 0.0165 0.5407 0.063 Uiso 1 calc R . .
C115 C 0.2241(9) -0.0184(10) 0.4558(6) 0.054(4) Uani 1 d . . .
H115 H 0.2213 -0.0804 0.4699 0.065 Uiso 1 calc R . .
O121 O 0.2873(5) 0.2621(5) 0.3571(3) 0.038(2) Uani 1 d . . .
C122 C 0.2792(8) 0.2720(9) 0.4206(6) 0.043(3) Uani 1 d . . .
C123 C 0.2515(9) 0.2068(9) 0.4695(6) 0.043(3) Uani 1 d . . .
C124 C 0.2411(10) 0.2233(11) 0.5336(6) 0.062(4) Uani 1 d . . .
H124 H 0.2230 0.1802 0.5671 0.074 Uiso 1 calc R . .
C125 C 0.2569(11) 0.3014(12) 0.5487(7) 0.068(4) Uani 1 d . . .
H125 H 0.2498 0.3113 0.5923 0.082 Uiso 1 calc R . .
C126 C 0.2834(10) 0.3660(11) 0.4993(7) 0.062(4) Uani 1 d . . .
H126 H 0.2928 0.4203 0.5092 0.075 Uiso 1 calc R . .
C127 C 0.2958(9) 0.3500(10) 0.4368(6) 0.052(4) Uani 1 d . . .
H127 H 0.3159 0.3925 0.4039 0.063 Uiso 1 calc R . .
N131 N 0.2375(8) 0.1915(7) 0.0427(5) 0.051(3) Uani 1 d . . .
N132 N 0.1530(8) 0.2078(7) 0.0801(5) 0.045(3) Uani 1 d . . .
C133 C 0.0703(11) 0.2509(9) 0.0395(6) 0.052(4) Uani 1 d . . .
C134 C 0.1064(13) 0.2604(11) -0.0243(7) 0.073(5) Uani 1 d . . .
H134 H 0.0673 0.2877 -0.0631 0.088 Uiso 1 calc R . .
C135 C 0.2090(13) 0.2231(10) -0.0205(6) 0.066(4) Uani 1 d . . .
H135 H 0.2524 0.2201 -0.0567 0.079 Uiso 1 calc R . .
O141 O 0.0327(5) 0.2733(5) 0.1743(3) 0.040(2) Uani 1 d . . .
C142 C -0.0443(11) 0.2882(9) 0.1331(6) 0.052(4) Uani 1 d . . .
C143 C -0.0281(11) 0.2747(9) 0.0681(7) 0.061(4) Uani 1 d . . .
C144 C -0.1116(13) 0.2886(11) 0.0279(8) 0.078(5) Uani 1 d . . .
H144 H -0.1017 0.2816 -0.0162 0.094 Uiso 1 calc R . .
C145 C -0.2069(13) 0.3122(12) 0.0529(9) 0.085(6) Uani 1 d . . .
H145 H -0.2612 0.3156 0.0272 0.102 Uiso 1 calc R . .
C146 C -0.2231(12) 0.3310(12) 0.1160(10) 0.093(6) Uani 1 d . . .
H146 H -0.2889 0.3518 0.1318 0.111 Uiso 1 calc R . .
C147 C -0.1434(11) 0.3195(9) 0.1554(8) 0.066(4) Uani 1 d . . .
H147 H -0.1553 0.3328 0.1980 0.080 Uiso 1 calc R . .
N151 N 0.1267(8) 0.4226(7) 0.1167(4) 0.044(3) Uani 1 d . . .
N152 N 0.2271(7) 0.3810(7) 0.1090(4) 0.041(3) Uani 1 d . . .
C153 C 0.2513(10) 0.4109(8) 0.0469(5) 0.040(3) Uani 1 d . . .
C154 C 0.1638(10) 0.4736(9) 0.0136(6) 0.055(4) Uani 1 d . . .
H154 H 0.1574 0.5054 -0.0307 0.065 Uiso 1 calc R . .
C155 C 0.0888(10) 0.4791(9) 0.0596(6) 0.055(4) Uani 1 d . . .
H155 H 0.0210 0.5171 0.0518 0.067 Uiso 1 calc R . .
O161 O 0.4023(5) 0.2436(5) 0.1130(3) 0.039(2) Uani 1 d . . .
C162 C 0.4273(9) 0.2993(9) 0.0620(5) 0.042(3) Uani 1 d . . .
C163 C 0.3543(10) 0.3811(9) 0.0261(6) 0.052(4) Uani 1 d . . .
C164 C 0.3836(10) 0.4308(10) -0.0318(6) 0.061(4) Uani 1 d . . .
H164 H 0.3349 0.4834 -0.0570 0.073 Uiso 1 calc R . .
C165 C 0.4795(11) 0.4056(11) -0.0527(7) 0.070(5) Uani 1 d . . .
H165 H 0.4971 0.4405 -0.0916 0.084 Uiso 1 calc R . .
C166 C 0.5505(10) 0.3289(11) -0.0166(6) 0.064(4) Uani 1 d . . .
H166 H 0.6174 0.3105 -0.0309 0.077 Uiso 1 calc R . .
C167 C 0.5247(10) 0.2779(9) 0.0413(5) 0.050(4) Uani 1 d . . .
H167 H 0.5753 0.2276 0.0668 0.060 Uiso 1 calc R . .
O1A O 0.5987(6) 0.1371(6) 0.2712(4) 0.059(3) Uani 1 d . . .
C2A C 0.6785(10) 0.0604(10) 0.3036(7) 0.068(4) Uani 1 d . . .
H2A1 H 0.6567 0.0052 0.3204 0.082 Uiso 1 calc R . .
H2A2 H 0.7026 0.0781 0.3408 0.082 Uiso 1 calc R . .
C3A C 0.7597(10) 0.0369(9) 0.2546(7) 0.061(4) Uani 1 d . . .
H3A1 H 0.7657 -0.0237 0.2421 0.073 Uiso 1 calc R . .
H3A2 H 0.8242 0.0314 0.2730 0.073 Uiso 1 calc R . .
C4A C 0.7305(11) 0.1173(11) 0.1959(7) 0.080(5) Uani 1 d . . .
H4A1 H 0.7707 0.1593 0.1939 0.096 Uiso 1 calc R . .
H4A2 H 0.7386 0.0931 0.1548 0.096 Uiso 1 calc R . .
C5A C 0.6247(12) 0.1673(12) 0.2075(7) 0.088(5) Uani 1 d . . .
H5A1 H 0.6125 0.2362 0.1995 0.106 Uiso 1 calc R . .
H5A2 H 0.5826 0.1554 0.1766 0.106 Uiso 1 calc R . .
O1B O -0.0002(6) 0.0901(6) 0.3464(4) 0.063(3) Uani 1 d . . .
C2B C -0.0712(10) 0.1658(10) 0.3026(7) 0.063(4) Uani 1 d . . .
H2B1 H -0.0977 0.1400 0.2708 0.075 Uiso 1 calc R . .
H2B2 H -0.0390 0.2104 0.2783 0.075 Uiso 1 calc R . .
C3B C -0.1532(12) 0.2153(10) 0.3434(7) 0.083(5) Uani 1 d . . .
H3B1 H -0.1514 0.2790 0.3446 0.099 Uiso 1 calc R . .
H3B2 H -0.2188 0.2217 0.3261 0.099 Uiso 1 calc R . .
C4B C -0.1345(12) 0.1543(12) 0.4091(7) 0.091(6) Uani 1 d . . .
H4B1 H -0.1347 0.1923 0.4421 0.110 Uiso 1 calc R . .
H4B2 H -0.1872 0.1253 0.4201 0.110 Uiso 1 calc R . .
C5B C -0.0379(12) 0.0810(13) 0.4088(8) 0.124(9) Uani 1 d . . .
H5B1 H 0.0081 0.0875 0.4398 0.149 Uiso 1 calc R . .
H5B2 H -0.0451 0.0178 0.4227 0.149 Uiso 1 calc R . .
O1C O 0.1183(7) 0.5134(6) 0.2281(5) 0.067(3) Uani 1 d . . .
C2C C 0.1126(16) 0.6019(13) 0.1912(8) 0.111(7) Uani 1 d . . .
H2C1 H 0.0441 0.6465 0.1924 0.133 Uiso 1 calc R . .
H2C2 H 0.1285 0.5966 0.1452 0.133 Uiso 1 calc R . .
C3C C 0.1831(14) 0.6385(12) 0.2172(11) 0.103(6) Uani 1 d . . .
H3C1 H 0.1520 0.7063 0.2190 0.124 Uiso 1 calc R . .
H3C2 H 0.2438 0.6299 0.1906 0.124 Uiso 1 calc R . .
C4C C 0.2060(13) 0.5772(14) 0.2855(10) 0.100(6) Uani 1 d . . .
H4C1 H 0.2779 0.5405 0.2907 0.119 Uiso 1 calc R . .
H4C2 H 0.1867 0.6170 0.3191 0.119 Uiso 1 calc R . .
C5C C 0.1480(14) 0.5144(11) 0.2917(8) 0.084(5) Uani 1 d . . .
H5C1 H 0.1883 0.4498 0.3134 0.100 Uiso 1 calc R . .
H5C2 H 0.0886 0.5368 0.3185 0.100 Uiso 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0390(11) 0.0418(11) 0.0256(9) -0.0003(8) -0.0032(8) -0.0105(9)
Mn2 0.0464(12) 0.0484(12) 0.0276(10) 0.0004(8) -0.0070(8) -0.0168(10)
Mn3 0.0438(12) 0.0388(11) 0.0276(10) -0.0037(8) -0.0042(8) -0.0126(9)
Mn4 0.0484(12) 0.0459(12) 0.0342(10) 0.0018(9) -0.0019(9) -0.0177(10)
Mn5 0.0410(11) 0.0409(11) 0.0239(9) -0.0034(8) -0.0016(8) -0.0115(9)
Mn6 0.0438(12) 0.0438(12) 0.0229(9) -0.0017(8) -0.0025(8) -0.0098(9)
Mn7 0.0613(14) 0.0544(13) 0.0237(10) -0.0090(9) 0.0012(9) -0.0185(11)
Mn8 0.0412(12) 0.0475(12) 0.0324(10) -0.0017(9) -0.0028(8) -0.0085(10)
O1 0.055(5) 0.033(5) 0.017(4) -0.004(3) -0.002(3) -0.008(4)
O2 0.042(5) 0.028(4) 0.031(4) 0.000(3) -0.001(4) -0.007(4)
O3 0.044(5) 0.050(5) 0.021(4) 0.003(4) -0.009(3) -0.018(4)
O4 0.045(5) 0.046(5) 0.021(4) 0.003(3) -0.004(3) -0.020(4)
N11 0.040(6) 0.041(6) 0.033(6) -0.004(5) 0.001(5) -0.012(5)
N12 0.040(6) 0.029(6) 0.036(6) -0.006(4) 0.002(5) -0.009(5)
C13 0.044(8) 0.038(7) 0.028(6) -0.012(5) 0.002(5) -0.017(6)
C14 0.056(9) 0.050(9) 0.057(9) 0.001(7) -0.012(7) -0.023(7)
C15 0.058(9) 0.047(9) 0.047(8) 0.015(7) -0.003(7) -0.016(7)
O21 0.056(6) 0.037(5) 0.035(5) 0.000(4) -0.016(4) -0.019(4)
C22 0.048(8) 0.031(7) 0.037(7) -0.010(6) 0.002(6) -0.014(6)
C23 0.029(7) 0.030(7) 0.045(7) -0.019(6) 0.006(5) -0.008(6)
C24 0.072(10) 0.057(9) 0.039(8) -0.023(7) 0.007(7) -0.015(8)
C25 0.063(10) 0.053(9) 0.065(10) -0.013(8) 0.002(8) -0.029(8)
C26 0.054(9) 0.072(10) 0.042(8) -0.022(7) -0.014(7) -0.023(8)
C27 0.049(8) 0.040(8) 0.038(7) -0.010(6) -0.006(6) -0.011(7)
N31 0.033(6) 0.056(7) 0.031(6) -0.012(5) -0.003(5) -0.008(5)
N32 0.034(6) 0.053(7) 0.041(6) -0.008(5) -0.001(5) -0.019(5)
C33 0.029(7) 0.042(8) 0.056(9) -0.015(7) 0.006(6) -0.011(6)
C34 0.035(8) 0.058(9) 0.059(9) -0.021(7) -0.009(6) -0.026(7)
C35 0.049(8) 0.045(8) 0.035(7) -0.016(6) 0.003(6) -0.013(7)
O41 0.056(6) 0.047(6) 0.049(5) -0.001(4) -0.007(4) -0.022(5)
C42 0.036(8) 0.043(9) 0.078(11) -0.025(8) 0.001(7) -0.009(7)
C43 0.042(8) 0.039(8) 0.067(9) -0.021(7) 0.017(7) -0.019(7)
C44 0.060(10) 0.055(10) 0.071(10) -0.018(8) 0.017(8) -0.013(8)
C45 0.080(12) 0.060(11) 0.086(12) -0.029(10) 0.029(10) -0.036(9)
C46 0.100(14) 0.075(12) 0.090(14) 0.001(10) 0.028(11) -0.057(11)
C47 0.081(12) 0.059(10) 0.053(9) 0.011(8) 0.024(8) -0.014(9)
N51 0.040(6) 0.041(6) 0.030(5) -0.013(5) 0.010(5) -0.008(5)
N52 0.066(8) 0.049(7) 0.025(6) -0.005(5) 0.014(5) -0.015(6)
C53 0.065(10) 0.062(10) 0.037(8) -0.031(7) 0.025(7) -0.025(8)
C54 0.049(9) 0.073(11) 0.053(9) -0.023(8) 0.009(7) -0.001(8)
C55 0.053(9) 0.053(9) 0.042(8) -0.015(7) 0.008(7) -0.003(7)
O61 0.072(7) 0.081(7) 0.040(5) -0.021(5) 0.008(5) -0.030(6)
C62 0.081(12) 0.052(9) 0.050(9) -0.016(7) 0.012(9) -0.031(9)
C63 0.081(12) 0.063(10) 0.058(10) -0.044(8) 0.045(9) -0.023(9)
C64 0.098(13) 0.068(11) 0.083(12) -0.043(9) 0.052(10) -0.019(10)
C65 0.096(15) 0.086(14) 0.105(16) -0.025(12) 0.049(13) -0.022(12)
C66 0.128(17) 0.095(15) 0.074(13) -0.036(11) 0.070(13) -0.054(13)
C67 0.108(14) 0.100(13) 0.037(8) -0.032(8) 0.030(9) -0.036(11)
N71 0.033(6) 0.071(8) 0.037(6) -0.009(6) 0.003(5) -0.011(6)
N72 0.048(7) 0.051(7) 0.038(6) -0.014(5) -0.007(5) -0.012(6)
C73 0.061(9) 0.054(9) 0.023(7) -0.006(6) 0.005(6) -0.008(7)
C74 0.046(9) 0.082(11) 0.040(8) -0.029(7) 0.010(6) 0.005(8)
C75 0.052(9) 0.088(11) 0.035(8) -0.012(7) 0.016(7) -0.004(9)
O81 0.045(5) 0.054(6) 0.035(5) 0.009(4) -0.002(4) 0.002(4)
C82 0.035(8) 0.042(8) 0.054(8) -0.001(6) 0.009(6) -0.009(7)
C83 0.055(9) 0.044(8) 0.040(8) -0.001(6) 0.002(7) -0.023(7)
C84 0.062(10) 0.057(10) 0.067(10) 0.001(8) 0.016(8) -0.005(8)
C85 0.095(13) 0.061(11) 0.053(10) 0.011(8) 0.022(9) 0.008(9)
C86 0.064(11) 0.051(10) 0.080(12) 0.009(8) 0.009(9) 0.013(8)
C87 0.052(9) 0.058(9) 0.042(8) 0.008(7) 0.000(7) 0.000(8)
N91 0.051(7) 0.037(6) 0.025(5) -0.002(4) -0.007(5) -0.018(5)
N92 0.043(6) 0.034(6) 0.017(5) -0.002(4) -0.002(4) -0.012(5)
C93 0.051(8) 0.039(8) 0.012(6) -0.002(5) -0.003(5) 0.000(6)
C94 0.053(8) 0.030(7) 0.025(6) 0.004(5) -0.007(6) -0.006(6)
C95 0.048(8) 0.032(7) 0.028(6) -0.008(5) 0.001(6) -0.008(6)
O101 0.046(5) 0.033(5) 0.028(4) 0.000(3) -0.004(4) -0.008(4)
C102 0.050(8) 0.033(8) 0.040(7) -0.018(6) 0.022(6) -0.014(7)
C103 0.045(8) 0.035(8) 0.036(7) -0.016(6) 0.009(6) -0.006(6)
C104 0.034(7) 0.038(8) 0.050(8) -0.015(6) 0.007(6) 0.001(6)
C105 0.056(9) 0.037(8) 0.043(8) -0.009(6) -0.005(7) -0.004(7)
C106 0.062(9) 0.041(9) 0.069(10) -0.023(7) 0.004(8) -0.026(7)
C107 0.056(9) 0.047(9) 0.040(7) -0.005(6) 0.000(6) -0.008(7)
N111 0.041(6) 0.044(7) 0.033(6) -0.007(5) 0.002(5) -0.013(5)
N112 0.046(6) 0.049(7) 0.024(5) -0.006(5) 0.003(4) -0.013(5)
C113 0.049(8) 0.053(9) 0.019(6) -0.003(6) 0.010(5) -0.010(7)
C114 0.068(10) 0.070(10) 0.022(6) 0.005(7) 0.001(6) -0.036(8)
C115 0.062(9) 0.061(9) 0.034(7) 0.010(7) -0.004(7) -0.021(8)
O121 0.046(5) 0.044(5) 0.027(4) -0.011(4) -0.003(4) -0.014(4)
C122 0.032(7) 0.063(9) 0.037(7) -0.018(7) -0.017(6) -0.012(7)
C123 0.035(7) 0.056(9) 0.032(7) -0.012(6) 0.000(6) -0.007(7)
C124 0.059(10) 0.095(12) 0.030(7) -0.015(8) 0.001(7) -0.024(9)
C125 0.074(11) 0.099(13) 0.033(8) -0.030(9) -0.004(7) -0.019(10)
C126 0.063(10) 0.073(11) 0.051(9) -0.037(8) 0.001(8) -0.008(8)
C127 0.047(8) 0.064(10) 0.048(8) -0.021(7) -0.003(6) -0.016(7)
N131 0.074(8) 0.056(7) 0.027(6) -0.010(5) -0.002(6) -0.027(6)
N132 0.054(7) 0.050(7) 0.032(6) -0.005(5) -0.008(5) -0.017(6)
C133 0.074(11) 0.047(8) 0.035(8) 0.014(6) -0.028(7) -0.030(8)
C134 0.095(13) 0.076(11) 0.038(9) 0.010(7) -0.016(9) -0.024(10)
C135 0.109(14) 0.060(10) 0.030(8) -0.009(7) -0.015(8) -0.026(10)
O141 0.034(5) 0.038(5) 0.036(4) 0.008(4) -0.015(4) -0.003(4)
C142 0.070(11) 0.036(8) 0.046(8) 0.010(6) -0.019(8) -0.020(7)
C143 0.063(10) 0.055(9) 0.064(10) 0.018(7) -0.035(9) -0.031(8)
C144 0.082(13) 0.078(12) 0.066(10) 0.014(8) -0.024(10) -0.027(10)
C145 0.074(13) 0.099(14) 0.086(13) 0.029(11) -0.050(11) -0.053(11)
C146 0.063(11) 0.096(13) 0.110(15) 0.049(12) -0.045(11) -0.047(10)
C147 0.053(10) 0.057(10) 0.085(11) 0.018(8) -0.019(9) -0.027(8)
N151 0.049(7) 0.040(6) 0.035(6) 0.000(5) -0.007(5) -0.009(5)
N152 0.029(6) 0.046(6) 0.035(6) 0.003(5) -0.012(5) 0.001(5)
C153 0.065(9) 0.037(7) 0.018(6) 0.003(5) -0.006(6) -0.019(7)
C154 0.051(9) 0.069(10) 0.029(7) 0.007(6) -0.003(6) -0.009(7)
C155 0.055(9) 0.057(9) 0.040(8) 0.008(7) -0.014(7) -0.008(7)
O161 0.032(5) 0.042(5) 0.032(4) 0.004(4) 0.000(4) -0.006(4)
C162 0.041(8) 0.059(9) 0.025(6) -0.005(6) 0.000(6) -0.018(7)
C163 0.045(9) 0.060(9) 0.041(8) 0.004(7) 0.000(6) -0.012(7)
C164 0.052(9) 0.076(10) 0.033(7) 0.018(7) -0.002(7) -0.010(8)
C165 0.050(10) 0.097(12) 0.049(9) 0.027(8) -0.009(7) -0.027(9)
C166 0.045(9) 0.102(12) 0.042(8) -0.002(8) 0.001(7) -0.028(9)
C167 0.051(9) 0.069(10) 0.027(7) 0.006(6) -0.005(6) -0.025(7)
O1A 0.042(5) 0.062(6) 0.041(5) 0.013(4) 0.003(4) 0.009(5)
C2A 0.047(9) 0.067(10) 0.059(9) 0.000(8) 0.011(7) 0.013(8)
C3A 0.046(9) 0.053(9) 0.078(10) -0.011(8) -0.005(8) -0.007(7)
C4A 0.072(12) 0.085(12) 0.059(10) 0.001(9) 0.012(8) -0.008(10)
C5A 0.081(13) 0.106(14) 0.053(10) 0.005(9) 0.001(9) -0.010(11)
O1B 0.059(6) 0.067(6) 0.038(5) 0.006(5) 0.012(4) 0.002(5)
C2B 0.054(9) 0.059(10) 0.063(9) 0.002(8) -0.012(8) -0.010(8)
C3B 0.092(13) 0.055(10) 0.077(11) -0.001(9) 0.023(10) -0.004(9)
C4B 0.085(13) 0.118(15) 0.060(10) -0.005(10) 0.031(9) -0.031(12)
C5B 0.080(13) 0.130(16) 0.073(12) 0.036(11) 0.049(10) 0.040(12)
O1C 0.079(7) 0.037(6) 0.088(8) -0.019(5) -0.003(6) -0.019(5)
C2C 0.19(2) 0.086(14) 0.089(13) -0.006(11) -0.036(13) -0.081(15)
C3C 0.108(16) 0.054(12) 0.154(19) -0.023(12) 0.034(14) -0.038(11)
C4C 0.078(13) 0.123(17) 0.138(18) -0.075(15) 0.015(12) -0.059(13)
C5C 0.119(15) 0.072(12) 0.076(12) -0.030(9) -0.016(10) -0.041(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 1.889(7) . ?
Mn1 O161 1.924(7) . ?
Mn1 O1 1.938(7) . ?
Mn1 N152 1.977(8) . ?
Mn1 N11 2.115(10) . ?
Mn1 Mn6 3.208(3) . ?
Mn2 O3 1.895(7) . ?
Mn2 O2 1.913(7) . ?
Mn2 O141 1.922(7) . ?
Mn2 N132 1.938(9) . ?
Mn2 N31 2.155(10) . ?
Mn2 Mn5 3.175(3) . ?
Mn3 O21 1.825(7) . ?
Mn3 O1 1.891(7) . ?
Mn3 N12 1.935(9) . ?
Mn3 N91 1.990(9) . ?
Mn3 O1A 2.286(8) . ?
Mn3 O121 2.302(8) . ?
Mn4 O41 1.856(8) . ?
Mn4 O2 1.914(7) . ?
Mn4 N32 1.936(9) . ?
Mn4 N111 1.974(9) . ?
Mn4 O1B 2.272(8) . ?
Mn4 O101 2.299(8) . ?
Mn5 O3 1.910(6) . ?
Mn5 O101 1.921(8) . ?
Mn5 O1 1.924(7) . ?
Mn5 N92 1.941(8) . ?
Mn5 N51 2.145(9) . ?
Mn5 Mn6 3.198(3) . ?
Mn6 O4 1.910(7) . ?
Mn6 O2 1.911(7) . ?
Mn6 O121 1.917(7) . ?
Mn6 N112 1.965(9) . ?
Mn6 N71 2.152(10) . ?
Mn7 O61 1.820(9) . ?
Mn7 O3 1.886(7) . ?
Mn7 N52 1.931(10) . ?
Mn7 N131 1.999(11) . ?
Mn7 O161 2.193(8) . ?
Mn8 O81 1.842(8) . ?
Mn8 O4 1.907(7) . ?
Mn8 N72 1.934(10) . ?
Mn8 N151 1.982(9) . ?
Mn8 O141 2.271(8) . ?
Mn8 O1C 2.294(9) . ?
N11 C15 1.323(14) . ?
N11 N12 1.372(11) . ?
N12 C13 1.349(13) . ?
C13 C14 1.409(15) . ?
C13 C23 1.446(15) . ?
C14 C15 1.388(17) . ?
O21 C22 1.335(13) . ?
C22 C27 1.374(15) . ?
C22 C23 1.394(15) . ?
C23 C24 1.386(16) . ?
C24 C25 1.362(17) . ?
C25 C26 1.384(17) . ?
C26 C27 1.350(16) . ?
N31 C35 1.293(13) . ?
N31 N32 1.379(12) . ?
N32 C33 1.333(14) . ?
C33 C34 1.384(15) . ?
C33 C43 1.477(16) . ?
C34 C35 1.375(15) . ?
O41 C42 1.342(14) . ?
C42 C43 1.356(17) . ?
C42 C47 1.396(17) . ?
C43 C44 1.412(17) . ?
C44 C45 1.380(18) . ?
C45 C46 1.35(2) . ?
C46 C47 1.37(2) . ?
N51 C55 1.321(14) . ?
N51 N52 1.353(11) . ?
N52 C53 1.313(14) . ?
C53 C54 1.418(17) . ?
C53 C63 1.468(17) . ?
C54 C55 1.379(16) . ?
O61 C62 1.336(16) . ?
C62 C67 1.394(17) . ?
C62 C63 1.406(19) . ?
C63 C64 1.388(19) . ?
C64 C65 1.38(2) . ?
C65 C66 1.40(2) . ?
C66 C67 1.35(2) . ?
N71 C75 1.349(14) . ?
N71 N72 1.374(12) . ?
N72 C73 1.354(14) . ?
C73 C74 1.362(15) . ?
C73 C83 1.453(16) . ?
C74 C75 1.354(16) . ?
O81 C82 1.361(13) . ?
C82 C83 1.387(16) . ?
C82 C87 1.391(15) . ?
C83 C84 1.412(17) . ?
C84 C85 1.352(18) . ?
C85 C86 1.332(18) . ?
C86 C87 1.385(17) . ?
N91 C95 1.338(12) . ?
N91 N92 1.352(11) . ?
N92 C93 1.339(13) . ?
C93 C94 1.368(14) . ?
C93 C103 1.452(16) . ?
C94 C95 1.375(14) . ?
O101 C102 1.349(13) . ?
C102 C107 1.371(16) . ?
C102 C103 1.412(16) . ?
C103 C104 1.388(15) . ?
C104 C105 1.382(16) . ?
C105 C106 1.363(16) . ?
C106 C107 1.398(16) . ?
N111 C115 1.342(13) . ?
N111 N112 1.356(12) . ?
N112 C113 1.341(13) . ?
C113 C114 1.395(16) . ?
C113 C123 1.430(16) . ?
C114 C115 1.367(16) . ?
O121 C122 1.349(12) . ?
C122 C127 1.387(16) . ?
C122 C123 1.402(16) . ?
C123 C124 1.391(16) . ?
C124 C125 1.375(18) . ?
C125 C126 1.393(19) . ?
C126 C127 1.358(16) . ?
N131 C135 1.336(14) . ?
N131 N132 1.364(13) . ?
N132 C133 1.369(14) . ?
C133 C134 1.386(18) . ?
C133 C143 1.441(19) . ?
C134 C135 1.368(19) . ?
O141 C142 1.350(14) . ?
C142 C143 1.398(18) . ?
C142 C147 1.404(18) . ?
C143 C144 1.416(18) . ?
C144 C145 1.37(2) . ?
C145 C146 1.38(2) . ?
C146 C147 1.371(18) . ?
N151 C155 1.331(13) . ?
N151 N152 1.360(12) . ?
N152 C153 1.342(13) . ?
C153 C154 1.395(15) . ?
C153 C163 1.441(16) . ?
C154 C155 1.378(16) . ?
O161 C162 1.321(12) . ?
C162 C167 1.370(15) . ?
C162 C163 1.417(16) . ?
C163 C164 1.401(16) . ?
C164 C165 1.351(17) . ?
C165 C166 1.365(17) . ?
C166 C167 1.389(16) . ?
O1A C5A 1.379(15) . ?
O1A C2A 1.399(13) . ?
C2A C3A 1.489(16) . ?
C3A C4A 1.500(17) . ?
C4A C5A 1.463(18) . ?
O1B C5B 1.371(15) . ?
O1B C2B 1.431(13) . ?
C2B C3B 1.478(17) . ?
C3B C4B 1.462(18) . ?
C4B C5B 1.442(19) . ?
O1C C2C 1.381(17) . ?
O1C C5C 1.409(15) . ?
C2C C3C 1.46(2) . ?
C3C C4C 1.51(2) . ?
C4C C5C 1.436(19) . ?

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
O4 Mn1 O161 157.4(3) . . ?
O4 Mn1 O1 87.9(3) . . ?
O161 Mn1 O1 96.7(3) . . ?
O4 Mn1 N152 87.1(3) . . ?
O161 Mn1 N152 85.1(3) . . ?
O1 Mn1 N152 171.0(4) . . ?
O4 Mn1 N11 108.5(3) . . ?
O161 Mn1 N11 93.8(3) . . ?
O1 Mn1 N11 88.5(3) . . ?
N152 Mn1 N11 100.2(4) . . ?
O4 Mn1 Mn6 32.6(2) . . ?
O161 Mn1 Mn6 145.6(2) . . ?
O1 Mn1 Mn6 55.3(2) . . ?
N152 Mn1 Mn6 119.5(3) . . ?
N11 Mn1 Mn6 103.9(3) . . ?
O3 Mn2 O2 88.9(3) . . ?
O3 Mn2 O141 153.8(3) . . ?
O2 Mn2 O141 97.7(3) . . ?
O3 Mn2 N132 85.4(4) . . ?
O2 Mn2 N132 173.6(4) . . ?
O141 Mn2 N132 86.3(4) . . ?
O3 Mn2 N31 108.3(3) . . ?
O2 Mn2 N31 88.6(3) . . ?
O141 Mn2 N31 97.2(3) . . ?
N132 Mn2 N31 96.0(4) . . ?
O3 Mn2 Mn5 33.60(19) . . ?
O2 Mn2 Mn5 55.3(2) . . ?
O141 Mn2 Mn5 144.6(2) . . ?
N132 Mn2 Mn5 119.0(3) . . ?
N31 Mn2 Mn5 103.7(2) . . ?
O21 Mn3 O1 175.8(3) . . ?
O21 Mn3 N12 90.0(4) . . ?
O1 Mn3 N12 93.1(4) . . ?
O21 Mn3 N91 90.1(3) . . ?
O1 Mn3 N91 87.0(3) . . ?
N12 Mn3 N91 175.0(4) . . ?
O21 Mn3 O1A 90.3(3) . . ?
O1 Mn3 O1A 92.6(3) . . ?
N12 Mn3 O1A 88.6(3) . . ?
N91 Mn3 O1A 86.4(3) . . ?
O21 Mn3 O121 94.7(3) . . ?
O1 Mn3 O121 82.5(3) . . ?
N12 Mn3 O121 90.3(3) . . ?
N91 Mn3 O121 94.7(3) . . ?
O1A Mn3 O121 174.9(3) . . ?
O41 Mn4 O2 176.5(4) . . ?
O41 Mn4 N32 89.7(4) . . ?
O2 Mn4 N32 93.1(4) . . ?
O41 Mn4 N111 89.9(4) . . ?
O2 Mn4 N111 87.4(4) . . ?
N32 Mn4 N111 175.3(4) . . ?
O41 Mn4 O1B 90.1(3) . . ?
O2 Mn4 O1B 92.1(3) . . ?
N32 Mn4 O1B 87.5(4) . . ?
N111 Mn4 O1B 87.8(4) . . ?
O41 Mn4 O101 97.2(3) . . ?
O2 Mn4 O101 80.7(3) . . ?
N32 Mn4 O101 91.1(3) . . ?
N111 Mn4 O101 93.6(3) . . ?
O1B Mn4 O101 172.6(3) . . ?
O3 Mn5 O101 97.1(3) . . ?
O3 Mn5 O1 87.4(3) . . ?
O101 Mn5 O1 156.5(3) . . ?
O3 Mn5 N92 175.2(4) . . ?
O101 Mn5 N92 86.5(3) . . ?
O1 Mn5 N92 88.0(3) . . ?
O3 Mn5 N51 87.2(3) . . ?
O101 Mn5 N51 97.9(3) . . ?
O1 Mn5 N51 105.4(3) . . ?
N92 Mn5 N51 95.4(4) . . ?
O3 Mn5 Mn2 33.3(2) . . ?
O101 Mn5 Mn2 84.3(2) . . ?
O1 Mn5 Mn2 87.2(2) . . ?
N92 Mn5 Mn2 145.0(3) . . ?
N51 Mn5 Mn2 119.4(3) . . ?
O3 Mn5 Mn6 88.6(2) . . ?
O101 Mn5 Mn6 101.3(2) . . ?
O1 Mn5 Mn6 55.6(2) . . ?
N92 Mn5 Mn6 87.7(3) . . ?
N51 Mn5 Mn6 160.7(3) . . ?
Mn2 Mn5 Mn6 61.36(6) . . ?
O4 Mn6 O2 88.3(3) . . ?
O4 Mn6 O121 97.5(3) . . ?
O2 Mn6 O121 155.5(3) . . ?
O4 Mn6 N112 174.9(4) . . ?
O2 Mn6 N112 86.9(4) . . ?
O121 Mn6 N112 86.3(4) . . ?
O4 Mn6 N71 87.7(3) . . ?
O2 Mn6 N71 109.4(4) . . ?
O121 Mn6 N71 94.7(3) . . ?
N112 Mn6 N71 95.3(4) . . ?
O4 Mn6 Mn5 88.4(2) . . ?
O2 Mn6 Mn5 54.7(2) . . ?
O121 Mn6 Mn5 101.5(2) . . ?
N112 Mn6 Mn5 87.6(3) . . ?
N71 Mn6 Mn5 163.8(3) . . ?
O4 Mn6 Mn1 32.2(2) . . ?
O2 Mn6 Mn1 87.4(2) . . ?
O121 Mn6 Mn1 85.2(2) . . ?
N112 Mn6 Mn1 145.9(3) . . ?
N71 Mn6 Mn1 118.3(3) . . ?
Mn5 Mn6 Mn1 61.94(6) . . ?
O61 Mn7 O3 173.9(4) . . ?
O61 Mn7 N52 90.0(4) . . ?
O3 Mn7 N52 93.0(3) . . ?
O61 Mn7 N131 90.5(4) . . ?
O3 Mn7 N131 85.6(4) . . ?
N52 Mn7 N131 169.0(4) . . ?
O61 Mn7 O161 96.0(3) . . ?
O3 Mn7 O161 89.3(3) . . ?
N52 Mn7 O161 91.3(4) . . ?
N131 Mn7 O161 99.6(3) . . ?
O81 Mn8 O4 175.5(3) . . ?
O81 Mn8 N72 89.9(4) . . ?
O4 Mn8 N72 93.3(4) . . ?
O81 Mn8 N151 90.6(4) . . ?
O4 Mn8 N151 86.6(3) . . ?
N72 Mn8 N151 174.7(4) . . ?
O81 Mn8 O141 93.8(3) . . ?
O4 Mn8 O141 82.8(3) . . ?
N72 Mn8 O141 95.4(3) . . ?
N151 Mn8 O141 89.8(3) . . ?
O81 Mn8 O1C 92.2(4) . . ?
O4 Mn8 O1C 91.0(3) . . ?
N72 Mn8 O1C 89.7(4) . . ?
N151 Mn8 O1C 85.0(4) . . ?
O141 Mn8 O1C 172.2(3) . . ?
Mn3 O1 Mn5 123.2(3) . . ?
Mn3 O1 Mn1 119.5(4) . . ?
Mn5 O1 Mn1 117.2(3) . . ?
Mn6 O2 Mn2 116.5(3) . . ?
Mn6 O2 Mn4 123.2(4) . . ?
Mn2 O2 Mn4 120.2(4) . . ?
Mn7 O3 Mn2 127.0(3) . . ?
Mn7 O3 Mn5 119.5(4) . . ?
Mn2 O3 Mn5 113.1(3) . . ?
Mn1 O4 Mn8 124.8(3) . . ?
Mn1 O4 Mn6 115.2(4) . . ?
Mn8 O4 Mn6 120.0(4) . . ?
C15 N11 N12 106.1(10) . . ?
C15 N11 Mn1 137.7(9) . . ?
N12 N11 Mn1 116.1(7) . . ?
C13 N12 N11 110.5(9) . . ?
C13 N12 Mn3 127.7(8) . . ?
N11 N12 Mn3 120.8(7) . . ?
N12 C13 C14 107.1(10) . . ?
N12 C13 C23 122.4(10) . . ?
C14 C13 C23 130.4(11) . . ?
C15 C14 C13 104.5(11) . . ?
N11 C15 C14 111.7(11) . . ?
C22 O21 Mn3 132.2(7) . . ?
O21 C22 C27 118.1(11) . . ?
O21 C22 C23 123.6(10) . . ?
C27 C22 C23 118.3(11) . . ?
C24 C23 C22 119.4(11) . . ?
C24 C23 C13 119.0(11) . . ?
C22 C23 C13 121.5(11) . . ?
C25 C24 C23 121.0(13) . . ?
C24 C25 C26 119.3(13) . . ?
C27 C26 C25 120.0(12) . . ?
C26 C27 C22 122.1(12) . . ?
C35 N31 N32 105.9(10) . . ?
C35 N31 Mn2 138.3(8) . . ?
N32 N31 Mn2 115.7(7) . . ?
C33 N32 N31 110.6(9) . . ?
C33 N32 Mn4 128.4(8) . . ?
N31 N32 Mn4 120.8(8) . . ?
N32 C33 C34 106.2(11) . . ?
N32 C33 C43 122.2(11) . . ?
C34 C33 C43 131.5(12) . . ?
C35 C34 C33 105.8(11) . . ?
N31 C35 C34 111.4(11) . . ?
C42 O41 Mn4 129.7(8) . . ?
O41 C42 C43 124.4(13) . . ?
O41 C42 C47 116.7(13) . . ?
C43 C42 C47 118.9(14) . . ?
C42 C43 C44 120.0(13) . . ?
C42 C43 C33 121.8(12) . . ?
C44 C43 C33 118.2(13) . . ?
C45 C44 C43 119.0(15) . . ?
C46 C45 C44 121.4(16) . . ?
C45 C46 C47 119.0(15) . . ?
C46 C47 C42 121.7(16) . . ?
C55 N51 N52 106.2(9) . . ?
C55 N51 Mn5 137.3(8) . . ?
N52 N51 Mn5 114.3(7) . . ?
C53 N52 N51 110.1(10) . . ?
C53 N52 Mn7 129.4(9) . . ?
N51 N52 Mn7 120.0(8) . . ?
N52 C53 C54 109.2(11) . . ?
N52 C53 C63 122.6(13) . . ?
C54 C53 C63 128.2(13) . . ?
C55 C54 C53 102.0(11) . . ?
N51 C55 C54 112.5(12) . . ?
C62 O61 Mn7 132.0(9) . . ?
O61 C62 C67 118.9(15) . . ?
O61 C62 C63 123.3(12) . . ?
C67 C62 C63 117.7(15) . . ?
C64 C63 C62 120.0(14) . . ?
C64 C63 C53 119.9(15) . . ?
C62 C63 C53 120.1(13) . . ?
C65 C64 C63 120.8(17) . . ?
C64 C65 C66 118.8(17) . . ?
C67 C66 C65 120.6(16) . . ?
C66 C67 C62 121.8(17) . . ?
C75 N71 N72 104.7(10) . . ?
C75 N71 Mn6 139.4(9) . . ?
N72 N71 Mn6 115.9(7) . . ?
C73 N72 N71 109.4(9) . . ?
C73 N72 Mn8 129.0(8) . . ?
N71 N72 Mn8 119.9(8) . . ?
N72 C73 C74 108.3(11) . . ?
N72 C73 C83 120.3(10) . . ?
C74 C73 C83 131.3(12) . . ?
C75 C74 C73 105.8(11) . . ?
N71 C75 C74 111.7(12) . . ?
C82 O81 Mn8 130.7(7) . . ?
O81 C82 C83 123.6(11) . . ?
O81 C82 C87 115.0(11) . . ?
C83 C82 C87 121.4(12) . . ?
C82 C83 C84 117.4(12) . . ?
C82 C83 C73 123.1(12) . . ?
C84 C83 C73 119.5(11) . . ?
C85 C84 C83 120.8(14) . . ?
C86 C85 C84 120.3(15) . . ?
C85 C86 C87 122.8(14) . . ?
C86 C87 C82 117.2(12) . . ?
C95 N91 N92 106.2(9) . . ?
C95 N91 Mn3 132.7(8) . . ?
N92 N91 Mn3 120.6(6) . . ?
C93 N92 N91 109.9(8) . . ?
C93 N92 Mn5 129.5(8) . . ?
N91 N92 Mn5 120.6(6) . . ?
N92 C93 C94 108.2(11) . . ?
N92 C93 C103 122.4(10) . . ?
C94 C93 C103 129.4(10) . . ?
C93 C94 C95 105.4(10) . . ?
N91 C95 C94 110.3(10) . . ?
C102 O101 Mn5 125.0(7) . . ?
C102 O101 Mn4 113.6(6) . . ?
Mn5 O101 Mn4 106.6(3) . . ?
O101 C102 C107 118.6(12) . . ?
O101 C102 C103 123.5(11) . . ?
C107 C102 C103 117.9(11) . . ?
C104 C103 C102 119.0(12) . . ?
C104 C103 C93 121.3(11) . . ?
C102 C103 C93 119.7(11) . . ?
C105 C104 C103 122.0(12) . . ?
C106 C105 C104 119.1(12) . . ?
C105 C106 C107 119.6(12) . . ?
C102 C107 C106 122.4(12) . . ?
C115 N111 N112 107.0(10) . . ?
C115 N111 Mn4 133.0(9) . . ?
N112 N111 Mn4 118.8(7) . . ?
C113 N112 N111 110.5(9) . . ?
C113 N112 Mn6 127.5(9) . . ?
N111 N112 Mn6 121.9(7) . . ?
N112 C113 C114 106.3(12) . . ?
N112 C113 C123 121.7(11) . . ?
C114 C113 C123 132.0(11) . . ?
C115 C114 C113 106.9(11) . . ?
N111 C115 C114 109.2(12) . . ?
C122 O121 Mn6 125.1(7) . . ?
C122 O121 Mn3 117.1(6) . . ?
Mn6 O121 Mn3 105.9(3) . . ?
O121 C122 C127 118.8(12) . . ?
O121 C122 C123 121.2(11) . . ?
C127 C122 C123 120.0(11) . . ?
C124 C123 C122 118.0(13) . . ?
C124 C123 C113 120.2(12) . . ?
C122 C123 C113 121.8(11) . . ?
C125 C124 C123 121.3(13) . . ?
C124 C125 C126 119.9(13) . . ?
C127 C126 C125 119.6(14) . . ?
C126 C127 C122 121.2(13) . . ?
C135 N131 N132 107.9(11) . . ?
C135 N131 Mn7 133.4(11) . . ?
N132 N131 Mn7 118.6(7) . . ?
N131 N132 C133 109.1(10) . . ?
N131 N132 Mn2 123.2(7) . . ?
C133 N132 Mn2 127.6(9) . . ?
N132 C133 C134 106.1(13) . . ?
N132 C133 C143 119.1(11) . . ?
C134 C133 C143 134.8(13) . . ?
C135 C134 C133 107.8(13) . . ?
N131 C135 C134 109.0(14) . . ?
C142 O141 Mn2 121.6(8) . . ?
C142 O141 Mn8 121.3(7) . . ?
Mn2 O141 Mn8 109.7(3) . . ?
O141 C142 C143 121.7(13) . . ?
O141 C142 C147 119.5(13) . . ?
C143 C142 C147 118.7(13) . . ?
C142 C143 C144 119.1(15) . . ?
C142 C143 C133 122.4(12) . . ?
C144 C143 C133 118.5(14) . . ?
C145 C144 C143 120.5(16) . . ?
C144 C145 C146 120.0(15) . . ?
C147 C146 C145 120.2(17) . . ?
C146 C147 C142 121.1(16) . . ?
C155 N151 N152 107.8(10) . . ?
C155 N151 Mn8 131.9(9) . . ?
N152 N151 Mn8 120.2(7) . . ?
C153 N152 N151 109.0(9) . . ?
C153 N152 Mn1 130.4(8) . . ?
N151 N152 Mn1 120.4(7) . . ?
N152 C153 C154 108.0(11) . . ?
N152 C153 C163 120.6(10) . . ?
C154 C153 C163 131.3(11) . . ?
C155 C154 C153 105.4(11) . . ?
N151 C155 C154 109.8(11) . . ?
C162 O161 Mn1 126.8(7) . . ?
C162 O161 Mn7 114.1(7) . . ?
Mn1 O161 Mn7 105.7(3) . . ?
O161 C162 C167 120.7(11) . . ?
O161 C162 C163 121.4(11) . . ?
C167 C162 C163 117.9(11) . . ?
C164 C163 C162 118.4(12) . . ?
C164 C163 C153 120.5(11) . . ?
C162 C163 C153 121.1(11) . . ?
C165 C164 C163 122.3(12) . . ?
C164 C165 C166 119.1(13) . . ?
C165 C166 C167 120.4(13) . . ?
C162 C167 C166 121.6(12) . . ?
C5A O1A C2A 110.2(10) . . ?
C5A O1A Mn3 125.9(8) . . ?
C2A O1A Mn3 123.9(7) . . ?
O1A C2A C3A 107.2(10) . . ?
C2A C3A C4A 106.4(11) . . ?
C5A C4A C3A 103.1(12) . . ?
O1A C5A C4A 111.1(12) . . ?
C5B O1B C2B 110.1(10) . . ?
C5B O1B Mn4 127.7(8) . . ?
C2B O1B Mn4 121.9(7) . . ?
O1B C2B C3B 107.3(11) . . ?
C4B C3B C2B 104.8(12) . . ?
C5B C4B C3B 108.1(13) . . ?
O1B C5B C4B 108.9(12) . . ?
C2C O1C C5C 104.8(11) . . ?
C2C O1C Mn8 130.1(10) . . ?
C5C O1C Mn8 124.2(9) . . ?
O1C C2C C3C 110.4(15) . . ?
C2C C3C C4C 102.2(13) . . ?
C5C C4C C3C 105.7(14) . . ?
O1C C5C C4C 108.5(14) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.123
# Attachment 'viciano_Compound_3.cif'

#=============================================================================
data_gdrc010
_database_code_depnum_ccdc_archive 'CCDC 753767'
#TrackingRef 'viciano_Compound_3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78.50 H85 Br2 Cl3 Mn6 N14 O14.50'
_chemical_formula_weight         2052.42

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.589(2)
_cell_length_b                   28.014(4)
_cell_length_c                   24.429(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.478(16)
_cell_angle_gamma                90.00
_cell_volume                     9709(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    133876
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4164
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            133876
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             19030
_reflns_number_gt                13305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+32.1520P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19030
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.39498(6) 0.84652(3) 0.26913(3) 0.02495(18) Uani 1 1 d . A 1
Mn2 Mn 0.37880(5) 0.77418(3) 0.37047(3) 0.01949(17) Uani 1 1 d . A 1
Mn3 Mn 0.57741(5) 0.78989(3) 0.34138(3) 0.02237(18) Uani 1 1 d . A 1
Mn4 Mn 0.28174(5) 0.74662(3) 0.24184(3) 0.02166(17) Uani 1 1 d . A 1
Mn5 Mn 0.47659(5) 0.68671(3) 0.30107(3) 0.01970(17) Uani 1 1 d . A 1
Mn6 Mn 0.48956(5) 0.76148(3) 0.21203(3) 0.02223(18) Uani 1 1 d . A 1
Br1 Br 0.32442(4) 0.81422(2) 0.16128(2) 0.03156(14) Uani 1 1 d . A 1
Br2 Br 0.48548(4) 0.855056(19) 0.39263(2) 0.02988(14) Uani 1 1 d . A 1
O1 O 0.3293(2) 0.79561(12) 0.29449(13) 0.0219(7) Uani 1 1 d . A 1
O2 O 0.5008(2) 0.80814(12) 0.27021(13) 0.0219(7) Uani 1 1 d . A 1
O3 O 0.4894(2) 0.74706(12) 0.35727(13) 0.0195(7) Uani 1 1 d . A 1
O4 O 0.4031(2) 0.72249(12) 0.24036(13) 0.0220(7) Uani 1 1 d . A 1
N11 N 0.4638(3) 0.90013(16) 0.24416(19) 0.0341(11) Uani 1 1 d . A 1
N12 N 0.5544(4) 0.89690(18) 0.2400(2) 0.0409(12) Uani 1 1 d . A 1
H12A H 0.5908 0.8719 0.2507 0.049 Uiso 1 1 calc R A 1
C13 C 0.5820(5) 0.9368(2) 0.2173(3) 0.0503(18) Uani 1 1 d . A 1
C14 C 0.5056(6) 0.9662(2) 0.2059(3) 0.0536(19) Uani 1 1 d . A 1
H14A H 0.5030 0.9970 0.1893 0.064 Uiso 1 1 calc R A 1
C15 C 0.4315(5) 0.9433(2) 0.2229(2) 0.0408(15) Uani 1 1 d . A 1
C16 C 0.3342(5) 0.9581(2) 0.2199(3) 0.0462(17) Uani 1 1 d . A 1
C17 C 0.3006(7) 1.0015(3) 0.1940(3) 0.070(2) Uani 1 1 d . A 1
H17A H 0.3421 1.0206 0.1786 0.085 Uiso 1 1 calc R A 1
C18 C 0.2102(8) 1.0175(3) 0.1901(4) 0.090(3) Uani 1 1 d . A 1
H18A H 0.1895 1.0471 0.1726 0.108 Uiso 1 1 calc R A 1
C19 C 0.1512(7) 0.9897(3) 0.2122(4) 0.083(3) Uani 1 1 d . A 1
H19A H 0.0885 1.0002 0.2099 0.100 Uiso 1 1 calc R A 1
C110 C 0.1800(6) 0.9468(3) 0.2376(3) 0.065(2) Uani 1 1 d . A 1
H11A H 0.1370 0.9280 0.2522 0.078 Uiso 1 1 calc R A 1
C111 C 0.2720(5) 0.9303(2) 0.2422(2) 0.0420(15) Uani 1 1 d . A 1
O112 O 0.2951(3) 0.88862(14) 0.26898(16) 0.0376(10) Uani 1 1 d . A 1
C113 C 0.6764(6) 0.9416(3) 0.2065(4) 0.077(3) Uani 1 1 d D A 1
H11B H 0.6740 0.9359 0.1662 0.093 Uiso 0.50 1 calc PR A 1
H11C H 0.7199 0.9180 0.2291 0.093 Uiso 0.50 1 calc PR A 1
C114 C 0.7115(10) 0.9930(5) 0.2233(7) 0.064(4) Uani 0.50 1 d P A 1
H11D H 0.7688 0.9993 0.2100 0.096 Uiso 0.50 1 calc PR A 1
H11E H 0.7252 0.9963 0.2643 0.096 Uiso 0.50 1 calc PR A 1
H11F H 0.6625 1.0159 0.2060 0.096 Uiso 0.50 1 calc PR A 1
H11G H 0.6868 0.9759 0.2051 0.077 Uiso 0.50 1 d P B 2
H11H H 0.6708 0.9308 0.1686 0.077 Uiso 0.50 1 d P C 2
C115 C 0.7649(15) 0.9207(10) 0.2399(12) 0.153(11) Uiso 0.50 1 d PD D 2
H11J H 0.8170 0.9310 0.2229 0.229 Uiso 0.50 1 d P E 2
H11K H 0.7782 0.9338 0.2775 0.229 Uiso 0.50 1 d P F 2
H11L H 0.7618 0.8877 0.2402 0.229 Uiso 0.50 1 d P G 2
N21 N 0.3998(3) 0.73674(15) 0.44138(16) 0.0229(9) Uani 1 1 d . A 1
N22 N 0.4735(3) 0.70606(15) 0.45692(17) 0.0251(9) Uani 1 1 d . A 1
H22A H 0.5191 0.7029 0.4391 0.030 Uiso 1 1 calc R A 1
C23 C 0.4676(4) 0.68111(19) 0.5030(2) 0.0271(12) Uani 1 1 d . A 1
C24 C 0.3880(4) 0.6965(2) 0.5187(2) 0.0290(12) Uani 1 1 d . A 1
H24A H 0.3653 0.6855 0.5498 0.035 Uiso 1 1 calc R A 1
C25 C 0.3468(3) 0.73151(18) 0.4797(2) 0.0241(11) Uani 1 1 d . A 1
C26 C 0.2602(4) 0.7589(2) 0.4757(2) 0.0272(12) Uani 1 1 d . A 1
C27 C 0.2074(4) 0.7529(2) 0.5170(2) 0.0345(13) Uani 1 1 d . A 1
H27A H 0.2292 0.7310 0.5469 0.041 Uiso 1 1 calc R A 1
C28 C 0.1244(4) 0.7781(2) 0.5152(2) 0.0405(15) Uani 1 1 d . A 1
H28A H 0.0892 0.7731 0.5429 0.049 Uiso 1 1 calc R A 1
C29 C 0.0948(4) 0.8104(3) 0.4724(3) 0.0454(16) Uani 1 1 d . A 1
H29A H 0.0386 0.8281 0.4707 0.054 Uiso 1 1 calc R A 1
C210 C 0.1456(4) 0.8176(2) 0.4315(2) 0.0356(14) Uani 1 1 d . A 1
H21A H 0.1244 0.8407 0.4029 0.043 Uiso 1 1 calc R A 1
C211 C 0.2276(3) 0.79130(19) 0.4319(2) 0.0249(11) Uani 1 1 d . A 1
O212 O 0.2699(2) 0.79921(13) 0.38922(14) 0.0282(8) Uani 1 1 d . A 1
C213 C 0.5411(4) 0.6446(2) 0.5287(2) 0.0362(14) Uani 1 1 d . A 1
H21B H 0.6011 0.6611 0.5456 0.043 Uiso 1 1 calc R A 1
H21C H 0.5524 0.6230 0.4989 0.043 Uiso 1 1 calc R A 1
C214 C 0.5103(5) 0.6152(2) 0.5739(3) 0.0565(19) Uani 1 1 d . A 1
H21D H 0.5566 0.5899 0.5872 0.085 Uiso 1 1 calc R A 1
H21E H 0.4486 0.6009 0.5580 0.085 Uiso 1 1 calc R A 1
H21F H 0.5061 0.6360 0.6055 0.085 Uiso 1 1 calc R A 1
N31 N 0.6861(3) 0.76047(16) 0.39909(17) 0.0266(10) Uani 1 1 d . A 1
N32 N 0.6979(3) 0.71298(17) 0.41023(18) 0.0297(10) Uani 1 1 d . A 1
H32A H 0.6536 0.6913 0.3997 0.036 Uiso 1 1 calc R A 1
C33 C 0.7862(4) 0.7035(2) 0.4395(2) 0.0358(14) Uani 1 1 d . A 1
C34 C 0.8338(4) 0.7462(2) 0.4471(2) 0.0348(13) Uani 1 1 d . A 1
H34A H 0.8978 0.7510 0.4660 0.042 Uiso 1 1 calc R A 1
C35 C 0.7701(3) 0.7810(2) 0.4218(2) 0.0276(12) Uani 1 1 d . A 1
C36 C 0.7811(3) 0.8329(2) 0.4180(2) 0.0299(12) Uani 1 1 d . A 1
C37 C 0.8473(4) 0.8573(2) 0.4590(3) 0.0397(15) Uani 1 1 d . A 1
H37A H 0.8848 0.8400 0.4896 0.048 Uiso 1 1 calc R A 1
C38 C 0.8594(4) 0.9059(3) 0.4559(3) 0.0516(18) Uani 1 1 d . A 1
H38A H 0.9049 0.9221 0.4839 0.062 Uiso 1 1 calc R A 1
C39 C 0.8041(5) 0.9311(2) 0.4112(3) 0.0530(18) Uani 1 1 d . A 1
H39A H 0.8114 0.9647 0.4091 0.064 Uiso 1 1 calc R A 1
C310 C 0.7387(4) 0.9079(2) 0.3699(3) 0.0398(14) Uani 1 1 d . A 1
H31A H 0.7011 0.9257 0.3398 0.048 Uiso 1 1 calc R A 1
C311 C 0.7271(3) 0.8581(2) 0.3720(2) 0.0287(12) Uani 1 1 d . A 1
O312 O 0.6662(2) 0.83627(13) 0.32946(15) 0.0303(9) Uani 1 1 d . A 1
C313 C 0.8162(5) 0.6532(2) 0.4572(3) 0.0549(19) Uani 1 1 d . A 1
H31B H 0.7633 0.6363 0.4678 0.066 Uiso 1 1 calc R A 1
H31C H 0.8696 0.6542 0.4906 0.066 Uiso 1 1 calc R A 1
C314 C 0.8454(6) 0.6259(3) 0.4106(4) 0.083(3) Uani 1 1 d . A 1
H31D H 0.8643 0.5935 0.4235 0.124 Uiso 1 1 calc R A 1
H31E H 0.8986 0.6422 0.4004 0.124 Uiso 1 1 calc R A 1
H31F H 0.7923 0.6243 0.3776 0.124 Uiso 1 1 calc R A 1
N41 N 0.1527(3) 0.77332(17) 0.23600(18) 0.0295(10) Uani 1 1 d . A 1
N42 N 0.1364(3) 0.81186(17) 0.26603(19) 0.0326(11) Uani 1 1 d . A 1
H42A H 0.1807 0.8291 0.2879 0.039 Uiso 1 1 calc R A 1
C43 C 0.0431(4) 0.8203(2) 0.2580(2) 0.0373(14) Uani 1 1 d . A 1
C44 C -0.0023(4) 0.7862(2) 0.2212(2) 0.0382(14) Uani 1 1 d . A 1
H44A H -0.0684 0.7829 0.2071 0.046 Uiso 1 1 calc R A 1
C45 C 0.0680(4) 0.7570(2) 0.2084(2) 0.0325(13) Uani 1 1 d . A 1
C46 C 0.0585(4) 0.7147(2) 0.1725(2) 0.0347(14) Uani 1 1 d . A 1
C47 C -0.0318(5) 0.6984(3) 0.1462(3) 0.057(2) Uani 1 1 d . A 1
H47A H -0.0850 0.7154 0.1522 0.069 Uiso 1 1 calc R A 1
C48 C -0.0461(5) 0.6590(3) 0.1124(3) 0.071(2) Uani 1 1 d . A 1
H48A H -0.1084 0.6485 0.0959 0.085 Uiso 1 1 calc R A 1
C49 C 0.0298(5) 0.6345(3) 0.1023(3) 0.057(2) Uani 1 1 d . A 1
H49A H 0.0205 0.6075 0.0781 0.069 Uiso 1 1 calc R A 1
C410 C 0.1204(4) 0.6497(2) 0.1278(2) 0.0399(14) Uani 1 1 d . A 1
H41A H 0.1727 0.6322 0.1212 0.048 Uiso 1 1 calc R A 1
C411 C 0.1369(4) 0.6895(2) 0.1626(2) 0.0305(12) Uani 1 1 d . A 1
O412 O 0.2271(2) 0.70108(14) 0.18559(15) 0.0321(9) Uani 1 1 d . A 1
C413 C 0.0039(4) 0.8601(3) 0.2869(3) 0.0490(17) Uani 1 1 d . A 1
H41B H -0.0226 0.8850 0.2588 0.059 Uiso 1 1 calc R A 1
H41C H 0.0558 0.8748 0.3154 0.059 Uiso 1 1 calc R A 1
C414 C -0.0729(5) 0.8431(3) 0.3157(4) 0.075(3) Uani 1 1 d . A 1
H41D H -0.0937 0.8699 0.3356 0.112 Uiso 1 1 calc R A 1
H41E H -0.0477 0.8178 0.3426 0.112 Uiso 1 1 calc R A 1
H41F H -0.1266 0.8308 0.2873 0.112 Uiso 1 1 calc R A 1
N51 N 0.3616(3) 0.66727(15) 0.32487(17) 0.0233(9) Uani 1 1 d . A 1
N52 N 0.2813(3) 0.69540(15) 0.31326(17) 0.0247(9) Uani 1 1 d . A 1
C53 C 0.2215(4) 0.6777(2) 0.3430(2) 0.0289(12) Uani 1 1 d . A 1
C54 C 0.2637(4) 0.6389(2) 0.3746(2) 0.0311(13) Uani 1 1 d . A 1
H54A H 0.2376 0.6200 0.3995 0.037 Uiso 1 1 calc R A 1
C55 C 0.3519(4) 0.63324(19) 0.3626(2) 0.0262(11) Uani 1 1 d . A 1
C56 C 0.4277(4) 0.59924(18) 0.3836(2) 0.0264(11) Uani 1 1 d . A 1
C57 C 0.4075(4) 0.5565(2) 0.4085(2) 0.0361(14) Uani 1 1 d . A 1
H57A H 0.3444 0.5501 0.4106 0.043 Uiso 1 1 calc R A 1
C58 C 0.4766(5) 0.5235(2) 0.4301(2) 0.0418(15) Uani 1 1 d . A 1
H58A H 0.4613 0.4947 0.4465 0.050 Uiso 1 1 calc R A 1
C59 C 0.5694(5) 0.5330(2) 0.4275(3) 0.0434(16) Uani 1 1 d . A 1
H59A H 0.6174 0.5104 0.4421 0.052 Uiso 1 1 calc R A 1
C510 C 0.5922(4) 0.5751(2) 0.4038(2) 0.0329(13) Uani 1 1 d . A 1
H51A H 0.6557 0.5810 0.4022 0.039 Uiso 1 1 calc R A 1
C511 C 0.5224(4) 0.60900(18) 0.3822(2) 0.0255(11) Uani 1 1 d . A 1
O512 O 0.5493(2) 0.65111(12) 0.36360(14) 0.0241(8) Uani 1 1 d . A 1
C513 C 0.1256(4) 0.6992(2) 0.3386(2) 0.0351(13) Uani 1 1 d . A 1
H51B H 0.0851 0.6914 0.3012 0.042 Uiso 1 1 calc R A 1
H51C H 0.1320 0.7344 0.3410 0.042 Uiso 1 1 calc R A 1
C514 C 0.0767(4) 0.6822(3) 0.3840(3) 0.0474(17) Uani 1 1 d . A 1
H51D H 0.0152 0.6978 0.3787 0.071 Uiso 1 1 calc R A 1
H51E H 0.1156 0.6903 0.4212 0.071 Uiso 1 1 calc R A 1
H51F H 0.0680 0.6475 0.3811 0.071 Uiso 1 1 calc R A 1
N61 N 0.5013(3) 0.62816(16) 0.24493(18) 0.0284(10) Uani 1 1 d . A 1
N62 N 0.4394(3) 0.59381(16) 0.22059(19) 0.0328(11) Uani 1 1 d . A 1
H62A H 0.3815 0.5912 0.2251 0.039 Uiso 1 1 calc R A 1
C63 C 0.4782(5) 0.5640(2) 0.1884(3) 0.0414(15) Uani 1 1 d . A 1
C64 C 0.5680(5) 0.5795(2) 0.1926(3) 0.0418(15) Uani 1 1 d . A 1
H64A H 0.6134 0.5658 0.1751 0.050 Uiso 1 1 calc R A 1
C65 C 0.5807(4) 0.6199(2) 0.2282(2) 0.0311(12) Uani 1 1 d . A 1
C66 C 0.6653(4) 0.6496(2) 0.2454(2) 0.0327(13) Uani 1 1 d . A 1
C67 C 0.7517(4) 0.6319(2) 0.2365(3) 0.0493(17) Uani 1 1 d . A 1
H67A H 0.7531 0.6010 0.2207 0.059 Uiso 1 1 calc R A 1
C68 C 0.8350(5) 0.6587(3) 0.2503(3) 0.061(2) Uani 1 1 d . A 1
H68A H 0.8921 0.6457 0.2444 0.073 Uiso 1 1 calc R A 1
C69 C 0.8338(4) 0.7037(2) 0.2725(3) 0.0444(16) Uani 1 1 d . A 1
H69A H 0.8899 0.7222 0.2812 0.053 Uiso 1 1 calc R A 1
C610 C 0.7510(4) 0.7222(2) 0.2820(2) 0.0338(13) Uani 1 1 d . A 1
H61A H 0.7510 0.7533 0.2975 0.041 Uiso 1 1 calc R A 1
C611 C 0.6665(3) 0.69559(19) 0.2691(2) 0.0261(12) Uani 1 1 d . A 1
O612 O 0.5874(2) 0.71638(12) 0.27961(14) 0.0222(7) Uani 1 1 d . A 1
C613 C 0.4237(5) 0.5223(2) 0.1575(3) 0.0546(19) Uani 1 1 d . A 1
H61B H 0.3979 0.5031 0.1845 0.065 Uiso 1 1 calc R A 1
H61C H 0.3699 0.5346 0.1284 0.065 Uiso 1 1 calc R A 1
C614 C 0.4830(7) 0.4908(3) 0.1300(3) 0.072(2) Uani 1 1 d . A 1
H61D H 0.4455 0.4634 0.1127 0.108 Uiso 1 1 calc R A 1
H61E H 0.5378 0.4795 0.1584 0.108 Uiso 1 1 calc R A 1
H61F H 0.5045 0.5089 0.1011 0.108 Uiso 1 1 calc R A 1
N71 N 0.4726(3) 0.71909(16) 0.14568(18) 0.0278(10) Uani 1 1 d . A 1
N72 N 0.3977(3) 0.68895(16) 0.12997(17) 0.0276(10) Uani 1 1 d . A 1
H72A H 0.3536 0.6851 0.1487 0.033 Uiso 1 1 calc R A 1
C73 C 0.4002(4) 0.6657(2) 0.0818(2) 0.0299(12) Uani 1 1 d . A 1
C74 C 0.4807(4) 0.6814(2) 0.0660(2) 0.0312(12) Uani 1 1 d . A 1
H74A H 0.5021 0.6715 0.0339 0.037 Uiso 1 1 calc R A 1
C75 C 0.5244(4) 0.7148(2) 0.1065(2) 0.0278(12) Uani 1 1 d . A 1
C76 C 0.6098(4) 0.7431(2) 0.1096(2) 0.0299(12) Uani 1 1 d . A 1
C77 C 0.6671(4) 0.7337(2) 0.0718(3) 0.0434(15) Uani 1 1 d . A 1
H77A H 0.6499 0.7090 0.0447 0.052 Uiso 1 1 calc R A 1
C78 C 0.7485(5) 0.7601(3) 0.0735(3) 0.0517(18) Uani 1 1 d . A 1
H78A H 0.7865 0.7534 0.0478 0.062 Uiso 1 1 calc R A 1
C79 C 0.7739(4) 0.7958(3) 0.1126(3) 0.0453(16) Uani 1 1 d . A 1
H79A H 0.8290 0.8142 0.1135 0.054 Uiso 1 1 calc R A 1
C710 C 0.7191(4) 0.8052(2) 0.1506(2) 0.0394(15) Uani 1 1 d . A 1
H71A H 0.7382 0.8297 0.1778 0.047 Uiso 1 1 calc R A 1
C711 C 0.6366(4) 0.7798(2) 0.1501(2) 0.0297(12) Uani 1 1 d . A 1
O712 O 0.5863(3) 0.79244(14) 0.18710(15) 0.0317(9) Uani 1 1 d . A 1
C713 C 0.3262(4) 0.6312(2) 0.0553(2) 0.0360(13) Uani 1 1 d . A 1
H71B H 0.2675 0.6488 0.0387 0.043 Uiso 1 1 calc R A 1
H71C H 0.3130 0.6096 0.0846 0.043 Uiso 1 1 calc R A 1
C714 C 0.3548(6) 0.6011(3) 0.0090(3) 0.068(2) Uani 1 1 d . A 1
H71D H 0.3054 0.5776 -0.0056 0.102 Uiso 1 1 calc R A 1
H71E H 0.4142 0.5846 0.0248 0.102 Uiso 1 1 calc R A 1
H71F H 0.3628 0.6221 -0.0217 0.102 Uiso 1 1 calc R A 1
C1 C -0.1227(18) 1.0861(8) 0.2478(10) 0.116(8) Uani 0.50 1 d PU H 3
H1A H -0.1515 1.1164 0.2315 0.139 Uiso 0.50 1 calc PR H 3
H1B H -0.0721 1.0946 0.2810 0.139 Uiso 0.50 1 calc PR H 3
Cl1 Cl -0.0751(4) 1.0637(2) 0.2045(3) 0.112(2) Uani 0.50 1 d P H 3
Cl2 Cl -0.2158(4) 1.0525(2) 0.2747(3) 0.125(2) Uani 0.50 1 d PU H 3
C2 C 0.6441(10) 0.5806(5) 0.0171(7) 0.057(4) Uani 0.50 1 d P I 3
H2A H 0.5819 0.5963 0.0053 0.068 Uiso 0.50 1 calc PR I 3
H2B H 0.6790 0.5874 -0.0122 0.068 Uiso 0.50 1 calc PR I 3
Cl3 Cl 0.6266(6) 0.5241(2) 0.0176(3) 0.140(3) Uani 0.50 1 d P I 3
Cl4 Cl 0.7025(3) 0.60676(19) 0.0771(2) 0.0936(15) Uani 0.50 1 d P I 3
C3 C 1.0706(10) 0.8670(6) 0.1247(7) 0.064(4) Uani 0.50 1 d P J 3
H3A H 1.1183 0.8898 0.1176 0.076 Uiso 0.50 1 calc PR J 3
H3B H 1.0977 0.8508 0.1609 0.076 Uiso 0.50 1 calc PR J 3
Cl5 Cl 0.9708(4) 0.8993(2) 0.1317(3) 0.1080(18) Uani 0.50 1 d P J 3
Cl6 Cl 1.0517(4) 0.8281(2) 0.0760(2) 0.1097(19) Uani 0.50 1 d P J 3
O5 O -0.2558(6) 1.1018(3) 0.2697(4) 0.043(2) Uani 0.50 1 d P K 4
O6 O -0.1085(13) 0.4611(7) 0.0159(8) 0.145(6) Uiso 0.50 1 d P L 4
O7 O 0.231(2) 0.8978(11) 0.3686(13) 0.237(12) Uiso 0.50 1 d P M 4
O8 O 0.836(2) 0.4490(11) 0.4914(13) 0.239(12) Uiso 0.50 1 d P N 4
O9 O 0.838(2) 0.5091(10) 0.5428(12) 0.230(11) Uiso 0.50 1 d P O 4
O10 O 0.0527(15) 0.5010(8) 0.1986(9) 0.107(7) Uiso 0.33 1 d P P 4
O11 O -0.113(3) 0.4878(16) 0.0923(19) 0.237(18) Uiso 0.33 1 d P P 4
O12 O -0.024(2) 0.4920(11) 0.1389(13) 0.154(10) Uiso 0.33 1 d P P 4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0310(4) 0.0237(4) 0.0221(4) 0.0046(3) 0.0103(3) 0.0014(3)
Mn2 0.0191(4) 0.0249(4) 0.0158(4) 0.0023(3) 0.0069(3) 0.0021(3)
Mn3 0.0192(4) 0.0284(4) 0.0202(4) 0.0010(3) 0.0060(3) -0.0047(3)
Mn4 0.0173(4) 0.0304(4) 0.0175(4) -0.0001(3) 0.0045(3) -0.0001(3)
Mn5 0.0177(4) 0.0236(4) 0.0188(4) 0.0005(3) 0.0062(3) -0.0017(3)
Mn6 0.0229(4) 0.0288(4) 0.0171(4) -0.0007(3) 0.0089(3) -0.0035(3)
Br1 0.0353(3) 0.0416(3) 0.0178(2) 0.0042(2) 0.0063(2) 0.0040(3)
Br2 0.0352(3) 0.0277(3) 0.0297(3) -0.0060(2) 0.0134(2) -0.0049(2)
O1 0.0235(18) 0.0269(19) 0.0162(16) 0.0011(14) 0.0062(14) 0.0009(15)
O2 0.0218(17) 0.0248(19) 0.0200(17) 0.0014(14) 0.0065(14) -0.0010(14)
O3 0.0197(16) 0.0220(18) 0.0180(16) 0.0003(14) 0.0068(13) 0.0002(14)
O4 0.0200(17) 0.029(2) 0.0189(17) 0.0005(15) 0.0079(14) -0.0006(15)
N11 0.046(3) 0.029(3) 0.030(3) 0.003(2) 0.013(2) -0.007(2)
N12 0.050(3) 0.034(3) 0.040(3) 0.004(2) 0.016(2) -0.011(2)
C13 0.069(5) 0.046(4) 0.039(4) -0.002(3) 0.018(3) -0.030(4)
C14 0.083(5) 0.034(4) 0.043(4) 0.007(3) 0.013(4) -0.018(4)
C15 0.078(5) 0.023(3) 0.019(3) 0.005(2) 0.007(3) -0.009(3)
C16 0.078(5) 0.028(3) 0.031(3) 0.004(3) 0.008(3) 0.005(3)
C17 0.111(7) 0.042(4) 0.058(5) 0.022(4) 0.019(5) 0.014(5)
C18 0.127(9) 0.046(5) 0.096(7) 0.031(5) 0.024(6) 0.040(6)
C19 0.098(7) 0.058(5) 0.095(7) 0.029(5) 0.028(6) 0.051(5)
C110 0.075(5) 0.052(5) 0.069(5) 0.011(4) 0.022(4) 0.029(4)
C111 0.066(4) 0.027(3) 0.033(3) 0.003(3) 0.011(3) 0.011(3)
O112 0.048(2) 0.034(2) 0.035(2) 0.0096(18) 0.0164(19) 0.0150(19)
C113 0.075(6) 0.071(6) 0.093(6) 0.006(5) 0.035(5) -0.036(5)
C114 0.048(8) 0.054(9) 0.094(12) -0.010(9) 0.024(8) -0.022(7)
N21 0.021(2) 0.029(2) 0.020(2) 0.0025(18) 0.0067(17) 0.0042(18)
N22 0.022(2) 0.031(2) 0.022(2) 0.0041(19) 0.0047(17) 0.0072(19)
C23 0.035(3) 0.027(3) 0.017(2) 0.002(2) 0.001(2) 0.002(2)
C24 0.035(3) 0.037(3) 0.015(2) 0.004(2) 0.006(2) 0.002(2)
C25 0.026(3) 0.030(3) 0.016(2) 0.000(2) 0.005(2) -0.001(2)
C26 0.024(3) 0.036(3) 0.024(3) -0.004(2) 0.009(2) -0.003(2)
C27 0.035(3) 0.047(4) 0.024(3) 0.000(3) 0.013(2) -0.005(3)
C28 0.032(3) 0.068(4) 0.027(3) -0.004(3) 0.019(3) 0.000(3)
C29 0.026(3) 0.078(5) 0.036(3) -0.001(3) 0.014(3) 0.016(3)
C210 0.025(3) 0.054(4) 0.027(3) 0.005(3) 0.004(2) 0.011(3)
C211 0.021(3) 0.035(3) 0.020(2) -0.002(2) 0.007(2) 0.001(2)
O212 0.0255(19) 0.037(2) 0.0254(19) 0.0079(16) 0.0132(15) 0.0087(16)
C213 0.046(3) 0.037(3) 0.025(3) -0.001(3) 0.006(2) 0.012(3)
C214 0.076(5) 0.041(4) 0.050(4) 0.022(3) 0.009(4) 0.010(4)
N31 0.025(2) 0.033(3) 0.023(2) -0.0042(19) 0.0066(18) -0.0031(19)
N32 0.024(2) 0.034(3) 0.029(2) 0.002(2) 0.0046(19) -0.006(2)
C33 0.025(3) 0.049(4) 0.030(3) 0.001(3) 0.000(2) 0.004(3)
C34 0.023(3) 0.048(4) 0.029(3) -0.008(3) -0.003(2) -0.001(3)
C35 0.022(3) 0.041(3) 0.021(3) -0.006(2) 0.007(2) -0.002(2)
C36 0.018(3) 0.039(3) 0.035(3) -0.014(3) 0.011(2) -0.007(2)
C37 0.024(3) 0.051(4) 0.044(3) -0.022(3) 0.007(3) -0.005(3)
C38 0.031(3) 0.053(4) 0.067(5) -0.030(4) 0.004(3) -0.012(3)
C39 0.040(4) 0.039(4) 0.080(5) -0.023(4) 0.015(4) -0.008(3)
C310 0.029(3) 0.035(3) 0.057(4) -0.008(3) 0.012(3) -0.002(3)
C311 0.016(2) 0.037(3) 0.035(3) -0.009(3) 0.010(2) -0.005(2)
O312 0.0283(19) 0.036(2) 0.027(2) -0.0009(17) 0.0069(16) -0.0140(17)
C313 0.040(4) 0.050(4) 0.062(5) 0.005(4) -0.014(3) 0.004(3)
C314 0.083(6) 0.055(5) 0.128(8) 0.005(5) 0.061(6) 0.006(5)
N41 0.021(2) 0.040(3) 0.028(2) 0.001(2) 0.0061(18) 0.004(2)
N42 0.027(2) 0.039(3) 0.031(2) -0.006(2) 0.0050(19) 0.004(2)
C43 0.028(3) 0.053(4) 0.032(3) 0.007(3) 0.009(2) 0.012(3)
C44 0.019(3) 0.061(4) 0.033(3) 0.005(3) 0.002(2) 0.010(3)
C45 0.020(3) 0.053(4) 0.024(3) 0.007(3) 0.003(2) 0.004(3)
C46 0.022(3) 0.059(4) 0.023(3) 0.000(3) 0.004(2) -0.002(3)
C47 0.032(3) 0.093(6) 0.045(4) -0.018(4) 0.004(3) -0.014(4)
C48 0.041(4) 0.106(7) 0.065(5) -0.029(5) 0.012(4) -0.036(4)
C49 0.056(4) 0.069(5) 0.051(4) -0.026(4) 0.019(3) -0.030(4)
C410 0.037(3) 0.050(4) 0.035(3) -0.007(3) 0.011(3) -0.013(3)
C411 0.030(3) 0.041(3) 0.020(3) 0.001(2) 0.005(2) -0.005(3)
O412 0.0239(19) 0.045(2) 0.0258(19) -0.0091(17) 0.0024(15) -0.0007(17)
C413 0.039(4) 0.062(5) 0.047(4) -0.001(3) 0.012(3) 0.019(3)
C414 0.046(4) 0.097(7) 0.093(6) -0.033(5) 0.038(4) 0.003(4)
N51 0.023(2) 0.025(2) 0.022(2) 0.0013(18) 0.0065(17) -0.0025(18)
N52 0.018(2) 0.030(2) 0.026(2) 0.0026(19) 0.0058(17) -0.0010(18)
C53 0.025(3) 0.037(3) 0.025(3) -0.002(2) 0.007(2) -0.008(2)
C54 0.028(3) 0.036(3) 0.030(3) 0.009(2) 0.010(2) -0.007(2)
C55 0.028(3) 0.028(3) 0.023(3) -0.002(2) 0.006(2) -0.009(2)
C56 0.033(3) 0.026(3) 0.021(3) -0.002(2) 0.008(2) -0.005(2)
C57 0.044(3) 0.033(3) 0.034(3) 0.002(3) 0.014(3) -0.012(3)
C58 0.059(4) 0.029(3) 0.037(3) 0.008(3) 0.009(3) -0.001(3)
C59 0.063(4) 0.031(3) 0.034(3) 0.005(3) 0.007(3) 0.016(3)
C510 0.035(3) 0.029(3) 0.035(3) -0.002(3) 0.009(2) 0.004(2)
C511 0.036(3) 0.023(3) 0.017(2) -0.003(2) 0.004(2) -0.001(2)
O512 0.0215(17) 0.0245(19) 0.0256(18) 0.0035(15) 0.0043(14) -0.0012(15)
C513 0.025(3) 0.050(4) 0.032(3) 0.005(3) 0.009(2) -0.002(3)
C514 0.029(3) 0.069(5) 0.050(4) 0.011(3) 0.020(3) 0.002(3)
N61 0.030(2) 0.026(2) 0.029(2) -0.006(2) 0.0090(19) -0.0070(19)
N62 0.035(3) 0.028(3) 0.034(3) -0.003(2) 0.007(2) -0.005(2)
C63 0.064(4) 0.025(3) 0.034(3) -0.005(3) 0.009(3) -0.004(3)
C64 0.054(4) 0.030(3) 0.047(4) -0.007(3) 0.024(3) 0.003(3)
C65 0.035(3) 0.029(3) 0.032(3) -0.002(2) 0.013(2) 0.002(2)
C66 0.033(3) 0.032(3) 0.037(3) -0.002(3) 0.015(2) 0.005(2)
C67 0.042(4) 0.044(4) 0.071(5) -0.008(3) 0.031(3) 0.009(3)
C68 0.038(4) 0.067(5) 0.092(6) 0.000(4) 0.042(4) 0.010(4)
C69 0.026(3) 0.052(4) 0.059(4) -0.001(3) 0.016(3) -0.002(3)
C610 0.029(3) 0.042(3) 0.033(3) 0.000(3) 0.012(2) -0.003(3)
C611 0.020(3) 0.035(3) 0.025(3) 0.004(2) 0.009(2) 0.003(2)
O612 0.0173(16) 0.0265(19) 0.0243(18) 0.0001(15) 0.0078(14) -0.0017(14)
C613 0.081(5) 0.031(4) 0.046(4) -0.003(3) 0.004(4) -0.006(3)
C614 0.118(7) 0.041(4) 0.061(5) -0.022(4) 0.026(5) -0.006(5)
N71 0.027(2) 0.033(3) 0.025(2) 0.000(2) 0.0090(19) -0.004(2)
N72 0.027(2) 0.036(3) 0.021(2) -0.004(2) 0.0083(18) -0.003(2)
C73 0.034(3) 0.035(3) 0.021(3) -0.002(2) 0.007(2) 0.004(2)
C74 0.039(3) 0.037(3) 0.019(3) -0.001(2) 0.010(2) 0.008(3)
C75 0.032(3) 0.038(3) 0.016(2) -0.001(2) 0.012(2) 0.005(2)
C76 0.027(3) 0.042(3) 0.023(3) 0.005(2) 0.010(2) 0.002(2)
C77 0.040(3) 0.059(4) 0.038(3) -0.001(3) 0.024(3) 0.003(3)
C78 0.040(4) 0.082(5) 0.042(4) 0.007(4) 0.027(3) 0.003(4)
C79 0.025(3) 0.077(5) 0.036(3) 0.008(3) 0.012(3) -0.009(3)
C710 0.035(3) 0.060(4) 0.023(3) 0.006(3) 0.009(2) -0.006(3)
C711 0.028(3) 0.044(3) 0.020(3) 0.009(2) 0.010(2) 0.002(2)
O712 0.032(2) 0.041(2) 0.028(2) -0.0012(17) 0.0176(16) -0.0103(17)
C713 0.040(3) 0.036(3) 0.031(3) -0.003(3) 0.006(3) -0.001(3)
C714 0.079(5) 0.065(5) 0.067(5) -0.043(4) 0.033(4) -0.024(4)
C1 0.137(13) 0.096(12) 0.098(12) 0.008(10) -0.006(10) -0.016(11)
Cl1 0.110(4) 0.117(4) 0.124(4) 0.035(4) 0.059(3) 0.078(4)
Cl2 0.092(4) 0.077(3) 0.209(7) -0.024(4) 0.044(4) 0.005(3)
C2 0.043(8) 0.055(9) 0.074(10) 0.004(8) 0.017(7) 0.024(7)
Cl3 0.189(7) 0.106(5) 0.116(5) -0.007(4) 0.016(5) -0.041(5)
Cl4 0.077(3) 0.096(4) 0.109(4) -0.005(3) 0.024(3) -0.003(3)
C3 0.042(8) 0.069(10) 0.072(10) 0.035(9) -0.003(7) 0.006(7)
Cl5 0.091(4) 0.104(4) 0.119(4) -0.002(3) 0.004(3) 0.021(3)
Cl6 0.079(3) 0.141(5) 0.097(4) -0.016(4) -0.005(3) 0.031(3)
O5 0.038(5) 0.040(5) 0.048(5) 0.007(4) 0.003(4) 0.000(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O112 1.874(4) . ?
Mn1 O2 1.877(3) . ?
Mn1 O1 1.901(3) . ?
Mn1 N11 1.980(5) . ?
Mn1 Br1 2.7489(10) . ?
Mn1 Br2 3.0077(11) . ?
Mn1 Mn6 3.2284(11) . ?
Mn1 Mn4 3.2393(12) . ?
Mn2 O3 1.878(3) . ?
Mn2 O212 1.888(3) . ?
Mn2 O1 1.924(3) . ?
Mn2 N21 1.987(4) . ?
Mn2 Br2 2.7304(10) . ?
Mn2 Mn3 3.1709(11) . ?
Mn2 Mn4 3.2252(12) . ?
Mn3 O3 1.864(3) . ?
Mn3 O2 1.904(3) . ?
Mn3 O312 1.905(3) . ?
Mn3 N31 2.034(4) . ?
Mn3 Br2 2.7354(10) . ?
Mn3 Mn6 3.2207(12) . ?
Mn4 O1 1.898(3) . ?
Mn4 O4 1.903(3) . ?
Mn4 O412 1.908(4) . ?
Mn4 N41 2.000(4) . ?
Mn4 N52 2.260(4) . ?
Mn4 Br1 2.9014(10) . ?
Mn5 O4 1.901(3) . ?
Mn5 O512 1.923(3) . ?
Mn5 N51 1.975(4) . ?
Mn5 O612 1.993(3) . ?
Mn5 O3 2.158(3) . ?
Mn5 N61 2.221(4) . ?
Mn5 Mn6 3.0571(11) . ?
Mn6 O712 1.875(3) . ?
Mn6 O2 1.910(3) . ?
Mn6 O4 1.916(3) . ?
Mn6 N71 1.978(4) . ?
Mn6 O612 2.294(3) . ?
Mn6 Br1 2.8517(10) . ?
N11 N12 1.352(7) . ?
N11 C15 1.356(7) . ?
N12 C13 1.350(8) . ?
N12 H12A 0.8800 . ?
C13 C14 1.361(10) . ?
C13 C113 1.468(10) . ?
C14 C15 1.401(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.464(10) . ?
C16 C111 1.400(9) . ?
C16 C17 1.405(9) . ?
C17 C18 1.375(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.364(13) . ?
C18 H18A 0.9500 . ?
C19 C110 1.373(10) . ?
C19 H19A 0.9500 . ?
C110 C111 1.398(10) . ?
C110 H11A 0.9500 . ?
C111 O112 1.342(7) . ?
C113 C114 1.550(16) . ?
C113 H11B 0.9900 . ?
C113 H11C 0.9900 . ?
C113 H11G 0.9737 . ?
C113 H11H 0.9607 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.6938 . ?
C115 H11J 0.9898 . ?
C115 H11K 0.9664 . ?
C115 H11L 0.9273 . ?
N21 C25 1.355(6) . ?
N21 N22 1.360(6) . ?
N22 C23 1.346(6) . ?
N22 H22A 0.8800 . ?
C23 C24 1.374(7) . ?
C23 C213 1.509(7) . ?
C24 C25 1.401(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.461(7) . ?
C26 C211 1.400(7) . ?
C26 C27 1.415(7) . ?
C27 C28 1.394(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(9) . ?
C28 H28A 0.9500 . ?
C29 C210 1.390(8) . ?
C29 H29A 0.9500 . ?
C210 C211 1.404(7) . ?
C210 H21A 0.9500 . ?
C211 O212 1.347(6) . ?
C213 C214 1.527(9) . ?
C213 H21B 0.9900 . ?
C213 H21C 0.9900 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
N31 C35 1.351(6) . ?
N31 N32 1.361(6) . ?
N32 C33 1.346(7) . ?
N32 H32A 0.8800 . ?
C33 C34 1.373(8) . ?
C33 C313 1.510(9) . ?
C34 C35 1.389(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.467(8) . ?
C36 C37 1.399(7) . ?
C36 C311 1.403(8) . ?
C37 C38 1.378(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.388(10) . ?
C38 H38A 0.9500 . ?
C39 C310 1.379(9) . ?
C39 H39A 0.9500 . ?
C310 C311 1.407(8) . ?
C310 H31A 0.9500 . ?
C311 O312 1.346(6) . ?
C313 C314 1.513(11) . ?
C313 H31B 0.9900 . ?
C313 H31C 0.9900 . ?
C314 H31D 0.9800 . ?
C314 H31E 0.9800 . ?
C314 H31F 0.9800 . ?
N41 C45 1.342(7) . ?
N41 N42 1.357(6) . ?
N42 C43 1.350(7) . ?
N42 H42A 0.8800 . ?
C43 C44 1.373(9) . ?
C43 C413 1.503(8) . ?
C44 C45 1.402(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.461(8) . ?
C46 C47 1.401(8) . ?
C46 C411 1.411(8) . ?
C47 C48 1.367(10) . ?
C47 H47A 0.9500 . ?
C48 C49 1.372(11) . ?
C48 H48A 0.9500 . ?
C49 C410 1.391(9) . ?
C49 H49A 0.9500 . ?
C410 C411 1.390(8) . ?
C410 H41A 0.9500 . ?
C411 O412 1.345(6) . ?
C413 C414 1.532(10) . ?
C413 H41B 0.9900 . ?
C413 H41C 0.9900 . ?
C414 H41D 0.9800 . ?
C414 H41E 0.9800 . ?
C414 H41F 0.9800 . ?
N51 C55 1.356(6) . ?
N51 N52 1.385(6) . ?
N52 C53 1.353(6) . ?
C53 C54 1.391(8) . ?
C53 C513 1.504(7) . ?
C54 C55 1.394(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.459(7) . ?
C56 C57 1.406(7) . ?
C56 C511 1.417(7) . ?
C57 C58 1.379(8) . ?
C57 H57A 0.9500 . ?
C58 C59 1.396(9) . ?
C58 H58A 0.9500 . ?
C59 C510 1.387(8) . ?
C59 H59A 0.9500 . ?
C510 C511 1.403(7) . ?
C510 H51A 0.9500 . ?
C511 O512 1.355(6) . ?
C513 C514 1.527(8) . ?
C513 H51B 0.9900 . ?
C513 H51C 0.9900 . ?
C514 H51D 0.9800 . ?
C514 H51E 0.9800 . ?
C514 H51F 0.9800 . ?
N61 C65 1.336(7) . ?
N61 N62 1.359(6) . ?
N62 C63 1.358(7) . ?
N62 H62A 0.8800 . ?
C63 C64 1.361(9) . ?
C63 C613 1.511(8) . ?
C64 C65 1.412(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.466(8) . ?
C66 C611 1.411(8) . ?
C66 C67 1.417(8) . ?
C67 C68 1.400(10) . ?
C67 H67A 0.9500 . ?
C68 C69 1.375(10) . ?
C68 H68A 0.9500 . ?
C69 C610 1.383(8) . ?
C69 H69A 0.9500 . ?
C610 C611 1.411(7) . ?
C610 H61A 0.9500 . ?
C611 O612 1.369(6) . ?
C613 C614 1.501(10) . ?
C613 H61B 0.9900 . ?
C613 H61C 0.9900 . ?
C614 H61D 0.9800 . ?
C614 H61E 0.9800 . ?
C614 H61F 0.9800 . ?
N71 C75 1.355(6) . ?
N71 N72 1.363(6) . ?
N72 C73 1.352(6) . ?
N72 H72A 0.8800 . ?
C73 C74 1.390(8) . ?
C73 C713 1.482(8) . ?
C74 C75 1.403(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.463(8) . ?
C76 C77 1.408(7) . ?
C76 C711 1.418(8) . ?
C77 C78 1.391(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.373(10) . ?
C78 H78A 0.9500 . ?
C79 C710 1.384(8) . ?
C79 H79A 0.9500 . ?
C710 C711 1.397(8) . ?
C710 H71A 0.9500 . ?
C711 O712 1.337(6) . ?
C713 C714 1.545(8) . ?
C713 H71B 0.9900 . ?
C713 H71C 0.9900 . ?
C714 H71D 0.9800 . ?
C714 H71E 0.9800 . ?
C714 H71F 0.9800 . ?
C1 Cl1 1.53(3) . ?
C1 Cl2 1.89(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl3 1.603(16) . ?
C2 Cl4 1.680(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl6 1.589(18) . ?
C3 Cl5 1.756(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O10 O12 1.64(4) . ?
O11 O12 1.52(5) . ?

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
O112 Mn1 O2 175.91(17) . . ?
O112 Mn1 O1 91.24(16) . . ?
O2 Mn1 O1 92.38(14) . . ?
O112 Mn1 N11 88.41(19) . . ?
O2 Mn1 N11 87.94(18) . . ?
O1 Mn1 N11 178.90(17) . . ?
O112 Mn1 Br1 95.04(13) . . ?
O2 Mn1 Br1 87.02(10) . . ?
O1 Mn1 Br1 87.75(10) . . ?
N11 Mn1 Br1 93.32(14) . . ?
O112 Mn1 Br2 96.39(12) . . ?
O2 Mn1 Br2 82.19(10) . . ?
O1 Mn1 Br2 82.51(10) . . ?
N11 Mn1 Br2 96.50(14) . . ?
Br1 Mn1 Br2 165.11(3) . . ?
O112 Mn1 Mn6 150.92(13) . . ?
O2 Mn1 Mn6 31.81(10) . . ?
O1 Mn1 Mn6 83.46(10) . . ?
N11 Mn1 Mn6 97.35(14) . . ?
Br1 Mn1 Mn6 56.30(2) . . ?
Br2 Mn1 Mn6 111.11(3) . . ?
O112 Mn1 Mn4 100.61(13) . . ?
O2 Mn1 Mn4 83.48(10) . . ?
O1 Mn1 Mn4 31.48(10) . . ?
N11 Mn1 Mn4 149.63(14) . . ?
Br1 Mn1 Mn4 57.26(2) . . ?
Br2 Mn1 Mn4 111.02(3) . . ?
Mn6 Mn1 Mn4 61.47(2) . . ?
O3 Mn2 O212 175.61(15) . . ?
O3 Mn2 O1 96.04(14) . . ?
O212 Mn2 O1 88.28(14) . . ?
O3 Mn2 N21 88.40(15) . . ?
O212 Mn2 N21 87.24(16) . . ?
O1 Mn2 N21 162.29(16) . . ?
O3 Mn2 Br2 84.10(10) . . ?
O212 Mn2 Br2 96.70(12) . . ?
O1 Mn2 Br2 90.06(10) . . ?
N21 Mn2 Br2 107.48(13) . . ?
O3 Mn2 Mn3 31.92(10) . . ?
O212 Mn2 Mn3 150.16(12) . . ?
O1 Mn2 Mn3 84.14(10) . . ?
N21 Mn2 Mn3 107.79(12) . . ?
Br2 Mn2 Mn3 54.61(2) . . ?
O3 Mn2 Mn4 86.30(10) . . ?
O212 Mn2 Mn4 97.01(11) . . ?
O1 Mn2 Mn4 32.21(10) . . ?
N21 Mn2 Mn4 131.80(13) . . ?
Br2 Mn2 Mn4 119.50(3) . . ?
Mn3 Mn2 Mn4 91.80(3) . . ?
O3 Mn3 O2 94.41(14) . . ?
O3 Mn3 O312 176.00(15) . . ?
O2 Mn3 O312 87.27(15) . . ?
O3 Mn3 N31 93.36(16) . . ?
O2 Mn3 N31 159.72(16) . . ?
O312 Mn3 N31 86.23(17) . . ?
O3 Mn3 Br2 84.20(10) . . ?
O2 Mn3 Br2 89.59(10) . . ?
O312 Mn3 Br2 92.19(12) . . ?
N31 Mn3 Br2 109.83(12) . . ?
O3 Mn3 Mn2 32.19(10) . . ?
O2 Mn3 Mn2 82.51(10) . . ?
O312 Mn3 Mn2 144.94(12) . . ?
N31 Mn3 Mn2 113.19(12) . . ?
Br2 Mn3 Mn2 54.47(2) . . ?
O3 Mn3 Mn6 84.79(10) . . ?
O2 Mn3 Mn6 32.44(10) . . ?
O312 Mn3 Mn6 98.51(11) . . ?
N31 Mn3 Mn6 130.35(12) . . ?
Br2 Mn3 Mn6 119.25(3) . . ?
Mn2 Mn3 Mn6 90.58(3) . . ?
O1 Mn4 O4 94.32(14) . . ?
O1 Mn4 O412 175.39(16) . . ?
O4 Mn4 O412 89.02(15) . . ?
O1 Mn4 N41 88.10(16) . . ?
O4 Mn4 N41 174.82(16) . . ?
O412 Mn4 N41 88.31(17) . . ?
O1 Mn4 N52 90.13(15) . . ?
O4 Mn4 N52 87.66(14) . . ?
O412 Mn4 N52 93.19(16) . . ?
N41 Mn4 N52 96.93(17) . . ?
O1 Mn4 Br1 83.42(10) . . ?
O4 Mn4 Br1 82.61(10) . . ?
O412 Mn4 Br1 93.87(12) . . ?
N41 Mn4 Br1 93.14(13) . . ?
N52 Mn4 Br1 167.86(11) . . ?
O1 Mn4 Mn2 32.71(10) . . ?
O4 Mn4 Mn2 84.52(10) . . ?
O412 Mn4 Mn2 151.24(12) . . ?
N41 Mn4 Mn2 99.92(13) . . ?
N52 Mn4 Mn2 58.63(11) . . ?
Br1 Mn4 Mn2 112.94(3) . . ?
O1 Mn4 Mn1 31.53(10) . . ?
O4 Mn4 Mn1 83.03(10) . . ?
O412 Mn4 Mn1 146.44(12) . . ?
N41 Mn4 Mn1 96.78(14) . . ?
N52 Mn4 Mn1 118.86(11) . . ?
Br1 Mn4 Mn1 52.84(2) . . ?
Mn2 Mn4 Mn1 60.37(2) . . ?
O4 Mn5 O512 178.70(15) . . ?
O4 Mn5 N51 90.67(15) . . ?
O512 Mn5 N51 88.41(16) . . ?
O4 Mn5 O612 85.39(14) . . ?
O512 Mn5 O612 95.40(14) . . ?
N51 Mn5 O612 171.31(16) . . ?
O4 Mn5 O3 91.87(13) . . ?
O512 Mn5 O3 87.20(13) . . ?
N51 Mn5 O3 88.97(15) . . ?
O612 Mn5 O3 83.44(13) . . ?
O4 Mn5 N61 92.92(15) . . ?
O512 Mn5 N61 88.20(16) . . ?
N51 Mn5 N61 104.43(17) . . ?
O612 Mn5 N61 83.53(15) . . ?
O3 Mn5 N61 165.70(14) . . ?
O4 Mn5 Mn6 36.94(10) . . ?
O512 Mn5 Mn6 143.74(10) . . ?
N51 Mn5 Mn6 126.58(12) . . ?
O612 Mn5 Mn6 48.61(10) . . ?
O3 Mn5 Mn6 84.58(9) . . ?
N61 Mn5 Mn6 91.19(12) . . ?
O712 Mn6 O2 89.10(15) . . ?
O712 Mn6 O4 171.85(16) . . ?
O2 Mn6 O4 94.08(14) . . ?
O712 Mn6 N71 88.37(17) . . ?
O2 Mn6 N71 173.49(17) . . ?
O4 Mn6 N71 89.23(16) . . ?
O712 Mn6 O612 95.69(14) . . ?
O2 Mn6 O612 84.84(13) . . ?
O4 Mn6 O612 77.15(13) . . ?
N71 Mn6 O612 101.38(16) . . ?
O712 Mn6 Br1 104.05(12) . . ?
O2 Mn6 Br1 83.48(10) . . ?
O4 Mn6 Br1 83.79(10) . . ?
N71 Mn6 Br1 91.32(13) . . ?
O612 Mn6 Br1 156.83(9) . . ?
O712 Mn6 Mn5 136.39(12) . . ?
O2 Mn6 Mn5 87.03(10) . . ?
O4 Mn6 Mn5 36.60(10) . . ?
N71 Mn6 Mn5 98.92(13) . . ?
O612 Mn6 Mn5 40.70(8) . . ?
Br1 Mn6 Mn5 118.57(3) . . ?
O712 Mn6 Mn3 92.68(11) . . ?
O2 Mn6 Mn3 32.34(10) . . ?
O4 Mn6 Mn3 86.07(10) . . ?
N71 Mn6 Mn3 153.85(13) . . ?
O612 Mn6 Mn3 52.50(9) . . ?
Br1 Mn6 Mn3 113.65(3) . . ?
Mn5 Mn6 Mn3 63.11(3) . . ?
O712 Mn6 Mn1 103.23(12) . . ?
O2 Mn6 Mn1 31.21(10) . . ?
O4 Mn6 Mn1 83.16(10) . . ?
N71 Mn6 Mn1 144.36(13) . . ?
O612 Mn6 Mn1 110.63(9) . . ?
Br1 Mn6 Mn1 53.32(2) . . ?
Mn5 Mn6 Mn1 95.43(3) . . ?
Mn3 Mn6 Mn1 60.41(2) . . ?
Mn1 Br1 Mn6 70.37(3) . . ?
Mn1 Br1 Mn4 69.90(3) . . ?
Mn6 Br1 Mn4 70.13(3) . . ?
Mn2 Br2 Mn3 70.92(3) . . ?
Mn2 Br2 Mn1 68.80(2) . . ?
Mn3 Br2 Mn1 68.60(3) . . ?
Mn4 O1 Mn1 117.00(16) . . ?
Mn4 O1 Mn2 115.07(17) . . ?
Mn1 O1 Mn2 116.34(17) . . ?
Mn1 O2 Mn3 118.19(17) . . ?
Mn1 O2 Mn6 116.98(17) . . ?
Mn3 O2 Mn6 115.23(17) . . ?
Mn3 O3 Mn2 115.89(17) . . ?
Mn3 O3 Mn5 109.47(15) . . ?
Mn2 O3 Mn5 118.43(16) . . ?
Mn5 O4 Mn4 122.05(17) . . ?
Mn5 O4 Mn6 106.46(15) . . ?
Mn4 O4 Mn6 119.87(18) . . ?
N12 N11 C15 106.8(5) . . ?
N12 N11 Mn1 123.2(4) . . ?
C15 N11 Mn1 129.6(4) . . ?
C13 N12 N11 111.5(6) . . ?
C13 N12 H12A 124.3 . . ?
N11 N12 H12A 124.3 . . ?
N12 C13 C14 106.1(6) . . ?
N12 C13 C113 122.1(7) . . ?
C14 C13 C113 131.7(7) . . ?
C13 C14 C15 108.2(6) . . ?
C13 C14 H14A 125.9 . . ?
C15 C14 H14A 125.9 . . ?
N11 C15 C14 107.4(6) . . ?
N11 C15 C16 121.2(5) . . ?
C14 C15 C16 131.4(6) . . ?
C111 C16 C17 117.8(7) . . ?
C111 C16 C15 122.1(5) . . ?
C17 C16 C15 120.0(7) . . ?
C18 C17 C16 122.8(8) . . ?
C18 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
C19 C18 C17 118.0(7) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C18 C19 C110 121.6(9) . . ?
C18 C19 H19A 119.2 . . ?
C110 C19 H19A 119.2 . . ?
C19 C110 C111 120.9(8) . . ?
C19 C110 H11A 119.6 . . ?
C111 C110 H11A 119.6 . . ?
O112 C111 C110 117.0(6) . . ?
O112 C111 C16 124.2(6) . . ?
C110 C111 C16 118.8(6) . . ?
C111 O112 Mn1 130.9(4) . . ?
C13 C113 C114 107.7(9) . . ?
C13 C113 H11B 110.2 . . ?
C114 C113 H11B 110.2 . . ?
C13 C113 H11C 110.2 . . ?
C114 C113 H11C 110.2 . . ?
H11B C113 H11C 108.5 . . ?
C13 C113 H11G 104.9 . . ?
C114 C113 H11G 18.1 . . ?
H11B C113 H11G 95.3 . . ?
H11C C113 H11G 126.5 . . ?
C13 C113 H11H 105.6 . . ?
C114 C113 H11H 119.8 . . ?
H11B C113 H11H 9.7 . . ?
H11C C113 H11H 103.1 . . ?
H11G C113 H11H 104.9 . . ?
C113 C114 H11G 25.9 . . ?
H11D C114 H11G 105.6 . . ?
H11E C114 H11G 132.1 . . ?
H11F C114 H11G 87.7 . . ?
H11J C115 H11K 106.5 . . ?
H11J C115 H11L 109.7 . . ?
H11K C115 H11L 111.7 . . ?
C25 N21 N22 106.3(4) . . ?
C25 N21 Mn2 131.6(3) . . ?
N22 N21 Mn2 121.9(3) . . ?
C23 N22 N21 111.2(4) . . ?
C23 N22 H22A 124.4 . . ?
N21 N22 H22A 124.4 . . ?
N22 C23 C24 107.1(4) . . ?
N22 C23 C213 121.5(5) . . ?
C24 C23 C213 131.5(5) . . ?
C23 C24 C25 106.7(5) . . ?
C23 C24 H24A 126.6 . . ?
C25 C24 H24A 126.6 . . ?
N21 C25 C24 108.8(4) . . ?
N21 C25 C26 121.3(4) . . ?
C24 C25 C26 129.9(5) . . ?
C211 C26 C27 118.6(5) . . ?
C211 C26 C25 121.8(4) . . ?
C27 C26 C25 119.6(5) . . ?
C28 C27 C26 122.0(5) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C210 121.1(5) . . ?
C28 C29 H29A 119.4 . . ?
C210 C29 H29A 119.4 . . ?
C29 C210 C211 121.1(5) . . ?
C29 C210 H21A 119.4 . . ?
C211 C210 H21A 119.4 . . ?
O212 C211 C26 124.3(4) . . ?
O212 C211 C210 116.9(5) . . ?
C26 C211 C210 118.8(5) . . ?
C211 O212 Mn2 133.6(3) . . ?
C23 C213 C214 111.4(5) . . ?
C23 C213 H21B 109.3 . . ?
C214 C213 H21B 109.3 . . ?
C23 C213 H21C 109.3 . . ?
C214 C213 H21C 109.3 . . ?
H21B C213 H21C 108.0 . . ?
C35 N31 N32 105.9(4) . . ?
C35 N31 Mn3 126.7(4) . . ?
N32 N31 Mn3 125.2(3) . . ?
C33 N32 N31 111.0(5) . . ?
C33 N32 H32A 124.5 . . ?
N31 N32 H32A 124.5 . . ?
N32 C33 C34 107.0(5) . . ?
N32 C33 C313 120.9(5) . . ?
C34 C33 C313 132.1(5) . . ?
C33 C34 C35 106.6(5) . . ?
C33 C34 H34A 126.7 . . ?
C35 C34 H34A 126.7 . . ?
N31 C35 C34 109.4(5) . . ?
N31 C35 C36 119.9(5) . . ?
C34 C35 C36 130.7(5) . . ?
C37 C36 C311 119.5(5) . . ?
C37 C36 C35 120.4(5) . . ?
C311 C36 C35 120.0(5) . . ?
C38 C37 C36 121.3(6) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C37 C38 C39 119.1(6) . . ?
C37 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
C310 C39 C38 120.8(6) . . ?
C310 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C310 C311 120.6(6) . . ?
C39 C310 H31A 119.7 . . ?
C311 C310 H31A 119.7 . . ?
O312 C311 C36 122.3(5) . . ?
O312 C311 C310 119.1(5) . . ?
C36 C311 C310 118.6(5) . . ?
C311 O312 Mn3 122.8(3) . . ?
C33 C313 C314 111.7(6) . . ?
C33 C313 H31B 109.3 . . ?
C314 C313 H31B 109.3 . . ?
C33 C313 H31C 109.3 . . ?
C314 C313 H31C 109.3 . . ?
H31B C313 H31C 107.9 . . ?
C45 N41 N42 106.6(4) . . ?
C45 N41 Mn4 130.5(4) . . ?
N42 N41 Mn4 122.7(3) . . ?
C43 N42 N41 111.0(5) . . ?
C43 N42 H42A 124.5 . . ?
N41 N42 H42A 124.5 . . ?
N42 C43 C44 106.8(5) . . ?
N42 C43 C413 122.8(6) . . ?
C44 C43 C413 130.3(5) . . ?
C43 C44 C45 106.6(5) . . ?
C43 C44 H44A 126.7 . . ?
C45 C44 H44A 126.7 . . ?
N41 C45 C44 109.0(5) . . ?
N41 C45 C46 121.7(5) . . ?
C44 C45 C46 129.4(5) . . ?
C47 C46 C411 118.1(6) . . ?
C47 C46 C45 119.1(6) . . ?
C411 C46 C45 122.8(5) . . ?
C48 C47 C46 122.3(7) . . ?
C48 C47 H47A 118.8 . . ?
C46 C47 H47A 118.8 . . ?
C47 C48 C49 119.8(6) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C410 119.3(6) . . ?
C48 C49 H49A 120.3 . . ?
C410 C49 H49A 120.3 . . ?
C411 C410 C49 122.0(6) . . ?
C411 C410 H41A 119.0 . . ?
C49 C410 H41A 119.0 . . ?
O412 C411 C410 117.5(5) . . ?
O412 C411 C46 124.1(5) . . ?
C410 C411 C46 118.4(5) . . ?
C411 O412 Mn4 131.7(3) . . ?
C43 C413 C414 112.6(6) . . ?
C43 C413 H41B 109.1 . . ?
C414 C413 H41B 109.1 . . ?
C43 C413 H41C 109.1 . . ?
C414 C413 H41C 109.1 . . ?
H41B C413 H41C 107.8 . . ?
C55 N51 N52 108.8(4) . . ?
C55 N51 Mn5 128.6(3) . . ?
N52 N51 Mn5 121.2(3) . . ?
C53 N52 N51 107.6(4) . . ?
C53 N52 Mn4 139.9(3) . . ?
N51 N52 Mn4 111.4(3) . . ?
N52 C53 C54 109.1(5) . . ?
N52 C53 C513 121.4(5) . . ?
C54 C53 C513 129.5(5) . . ?
C53 C54 C55 106.4(5) . . ?
C53 C54 H54A 126.8 . . ?
C55 C54 H54A 126.8 . . ?
N51 C55 C54 108.1(5) . . ?
N51 C55 C56 120.5(4) . . ?
C54 C55 C56 131.4(5) . . ?
C57 C56 C511 118.6(5) . . ?
C57 C56 C55 119.4(5) . . ?
C511 C56 C55 121.9(5) . . ?
C58 C57 C56 121.9(6) . . ?
C58 C57 H57A 119.0 . . ?
C56 C57 H57A 119.0 . . ?
C57 C58 C59 119.0(6) . . ?
C57 C58 H58A 120.5 . . ?
C59 C58 H58A 120.5 . . ?
C510 C59 C58 120.7(6) . . ?
C510 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C59 C510 C511 120.5(6) . . ?
C59 C510 H51A 119.7 . . ?
C511 C510 H51A 119.7 . . ?
O512 C511 C510 118.3(5) . . ?
O512 C511 C56 122.4(5) . . ?
C510 C511 C56 119.1(5) . . ?
C511 O512 Mn5 124.7(3) . . ?
C53 C513 C514 114.0(5) . . ?
C53 C513 H51B 108.7 . . ?
C514 C513 H51B 108.7 . . ?
C53 C513 H51C 108.7 . . ?
C514 C513 H51C 108.7 . . ?
H51B C513 H51C 107.6 . . ?
C65 N61 N62 106.2(4) . . ?
C65 N61 Mn5 126.5(4) . . ?
N62 N61 Mn5 127.3(3) . . ?
C63 N62 N61 111.4(5) . . ?
C63 N62 H62A 124.3 . . ?
N61 N62 H62A 124.3 . . ?
N62 C63 C64 106.5(5) . . ?
N62 C63 C613 121.5(6) . . ?
C64 C63 C613 132.0(6) . . ?
C63 C64 C65 106.8(5) . . ?
C63 C64 H64A 126.6 . . ?
C65 C64 H64A 126.6 . . ?
N61 C65 C64 109.1(5) . . ?
N61 C65 C66 123.1(5) . . ?
C64 C65 C66 127.7(5) . . ?
C611 C66 C67 117.1(5) . . ?
C611 C66 C65 124.4(5) . . ?
C67 C66 C65 118.5(5) . . ?
C68 C67 C66 121.9(6) . . ?
C68 C67 H67A 119.0 . . ?
C66 C67 H67A 119.0 . . ?
C69 C68 C67 119.8(6) . . ?
C69 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C68 C69 C610 120.0(6) . . ?
C68 C69 H69A 120.0 . . ?
C610 C69 H69A 120.0 . . ?
C69 C610 C611 121.1(6) . . ?
C69 C610 H61A 119.4 . . ?
C611 C610 H61A 119.4 . . ?
O612 C611 C66 122.3(5) . . ?
O612 C611 C610 117.7(5) . . ?
C66 C611 C610 120.0(5) . . ?
C611 O612 Mn5 130.0(3) . . ?
C611 O612 Mn6 120.7(3) . . ?
Mn5 O612 Mn6 90.70(12) . . ?
C614 C613 C63 112.8(6) . . ?
C614 C613 H61B 109.0 . . ?
C63 C613 H61B 109.0 . . ?
C614 C613 H61C 109.0 . . ?
C63 C613 H61C 109.0 . . ?
H61B C613 H61C 107.8 . . ?
C75 N71 N72 106.8(4) . . ?
C75 N71 Mn6 130.3(4) . . ?
N72 N71 Mn6 122.8(3) . . ?
C73 N72 N71 111.1(4) . . ?
C73 N72 H72A 124.4 . . ?
N71 N72 H72A 124.4 . . ?
N72 C73 C74 106.6(5) . . ?
N72 C73 C713 122.0(5) . . ?
C74 C73 C713 131.5(5) . . ?
C73 C74 C75 106.8(5) . . ?
C73 C74 H74A 126.6 . . ?
C75 C74 H74A 126.6 . . ?
N71 C75 C74 108.7(5) . . ?
N71 C75 C76 121.6(5) . . ?
C74 C75 C76 129.6(5) . . ?
C77 C76 C711 118.9(5) . . ?
C77 C76 C75 119.6(5) . . ?
C711 C76 C75 121.4(5) . . ?
C78 C77 C76 120.9(6) . . ?
C78 C77 H77A 119.5 . . ?
C76 C77 H77A 119.5 . . ?
C79 C78 C77 120.0(6) . . ?
C79 C78 H78A 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C78 C79 C710 120.0(6) . . ?
C78 C79 H79A 120.0 . . ?
C710 C79 H79A 120.0 . . ?
C79 C710 C711 122.0(6) . . ?
C79 C710 H71A 119.0 . . ?
C711 C710 H71A 119.0 . . ?
O712 C711 C710 117.9(5) . . ?
O712 C711 C76 123.9(5) . . ?
C710 C711 C76 118.2(5) . . ?
C711 O712 Mn6 132.1(4) . . ?
C73 C713 C714 112.5(5) . . ?
C73 C713 H71B 109.1 . . ?
C714 C713 H71B 109.1 . . ?
C73 C713 H71C 109.1 . . ?
C714 C713 H71C 109.1 . . ?
H71B C713 H71C 107.8 . . ?
Cl1 C1 Cl2 121.0(14) . . ?
Cl1 C1 H1A 107.1 . . ?
Cl2 C1 H1A 107.1 . . ?
Cl1 C1 H1B 107.1 . . ?
Cl2 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
Cl3 C2 Cl4 118.3(10) . . ?
Cl3 C2 H2A 107.7 . . ?
Cl4 C2 H2A 107.7 . . ?
Cl3 C2 H2B 107.7 . . ?
Cl4 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
Cl6 C3 Cl5 115.0(9) . . ?
Cl6 C3 H3A 108.5 . . ?
Cl5 C3 H3A 108.5 . . ?
Cl6 C3 H3B 108.5 . . ?
Cl5 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O11 O12 O10 165(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.112


# Attachment 'viciano_Compound_2.cif'

#=============================================================================
data_mvc278
_database_code_depnum_ccdc_archive 'CCDC 753768'
#TrackingRef 'viciano_Compound_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H84 Mn8 N16 O18'
_chemical_formula_weight         2045.19

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.284(3)
_cell_length_b                   15.918(3)
_cell_length_c                   18.924(3)
_cell_angle_alpha                82.82(3)
_cell_angle_beta                 69.50(3)
_cell_angle_gamma                84.94(3)
_cell_volume                     4273.8(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    60496
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      26.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60496
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16578
_reflns_number_gt                11208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+8.1989P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16578
_refine_ls_number_parameters     1173
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27569(4) 0.92038(4) 0.19186(3) 0.01509(13) Uani 1 1 d . A .
Mn2 Mn 0.41960(4) 0.80790(3) 0.27492(3) 0.01444(13) Uani 1 1 d . A .
Mn3 Mn 0.19914(4) 0.77210(3) 0.33455(3) 0.01456(13) Uani 1 1 d . A .
Mn4 Mn 0.33778(4) 0.70722(3) 0.17606(3) 0.01453(13) Uani 1 1 d . A .
Mn5 Mn 0.16391(4) 0.58631(4) 0.28302(3) 0.01602(13) Uani 1 1 d . . .
Mn6 Mn 0.31356(4) 0.76504(4) 0.46097(3) 0.01744(13) Uani 1 1 d . A .
Mn7 Mn 0.54691(4) 0.63588(4) 0.18754(3) 0.01721(14) Uani 1 1 d . A .
Mn8 Mn 0.34961(4) 0.61784(3) 0.33753(3) 0.01458(13) Uani 1 1 d . . .
O1 O 0.30028(17) 0.83440(15) 0.26332(14) 0.0162(6) Uani 1 1 d . . .
O2 O 0.41511(17) 0.65292(16) 0.23153(14) 0.0171(6) Uani 1 1 d . A .
O3 O 0.23291(17) 0.68534(15) 0.26676(14) 0.0170(6) Uani 1 1 d . A .
O4 O 0.36016(17) 0.72944(15) 0.36071(13) 0.0161(6) Uani 1 1 d . A .
N11 N 0.1025(2) 0.69994(19) 0.40362(17) 0.0167(7) Uani 1 1 d . . .
N12 N 0.0875(2) 0.62322(19) 0.38478(17) 0.0176(7) Uani 1 1 d . A .
C13 C 0.0137(3) 0.5917(3) 0.4423(2) 0.0219(9) Uani 1 1 d . . .
H13A H -0.0124 0.5390 0.4445 0.026 Uiso 1 1 calc R A .
C14 C -0.0185(3) 0.6472(2) 0.4979(2) 0.0220(9) Uani 1 1 d . A .
H14A H -0.0695 0.6397 0.5443 0.026 Uiso 1 1 calc R . .
C15 C 0.0385(2) 0.7158(2) 0.4722(2) 0.0178(8) Uani 1 1 d . A .
C16 C 0.0371(3) 0.7945(2) 0.5050(2) 0.0194(9) Uani 1 1 d . . .
C17 C -0.0408(3) 0.8182(3) 0.5668(2) 0.0268(10) Uani 1 1 d . A .
H17A H -0.0928 0.7831 0.5862 0.032 Uiso 1 1 calc R . .
C18 C -0.0434(3) 0.8913(3) 0.5999(2) 0.0330(11) Uani 1 1 d . . .
H18A H -0.0964 0.9059 0.6418 0.040 Uiso 1 1 calc R A .
C19 C 0.0319(3) 0.9432(3) 0.5717(2) 0.0308(10) Uani 1 1 d . A .
H19A H 0.0304 0.9935 0.5944 0.037 Uiso 1 1 calc R . .
C110 C 0.1090(3) 0.9223(3) 0.5107(2) 0.0248(9) Uani 1 1 d . . .
H11A H 0.1600 0.9586 0.4913 0.030 Uiso 1 1 calc R A .
C111 C 0.1126(3) 0.8480(2) 0.4774(2) 0.0193(9) Uani 1 1 d . A .
O112 O 0.19236(17) 0.82813(16) 0.41976(14) 0.0192(6) Uani 1 1 d . . .
N21 N 0.2326(2) 0.5544(2) 0.18076(17) 0.0194(7) Uani 1 1 d . A .
N22 N 0.3006(2) 0.6043(2) 0.13105(17) 0.0218(8) Uani 1 1 d . . .
C23 C 0.3309(3) 0.5689(3) 0.0652(2) 0.0313(11) Uani 1 1 d . A .
H23A H 0.3782 0.5909 0.0205 0.038 Uiso 1 1 calc R . .
C24 C 0.2845(3) 0.4968(3) 0.0707(2) 0.0361(12) Uani 1 1 d . . .
H24A H 0.2930 0.4604 0.0324 0.043 Uiso 1 1 calc R A .
C25 C 0.2215(3) 0.4889(2) 0.1459(2) 0.0205(9) Uani 1 1 d . A .
C26 C 0.1542(3) 0.4245(2) 0.1854(2) 0.0210(9) Uani 1 1 d . . .
C27 C 0.1456(3) 0.3565(3) 0.1481(3) 0.0300(10) Uani 1 1 d . A .
H27A H 0.1833 0.3539 0.0963 0.036 Uiso 1 1 calc R . .
C28 C 0.0846(3) 0.2938(3) 0.1839(3) 0.0358(11) Uani 1 1 d . . .
H28A H 0.0796 0.2490 0.1570 0.043 Uiso 1 1 calc R A .
C29 C 0.0301(3) 0.2963(3) 0.2599(3) 0.0300(10) Uani 1 1 d . A .
H29A H -0.0111 0.2523 0.2854 0.036 Uiso 1 1 calc R . .
C210 C 0.0359(3) 0.3627(2) 0.2984(2) 0.0239(9) Uani 1 1 d . . .
H21A H -0.0018 0.3640 0.3503 0.029 Uiso 1 1 calc R A .
C211 C 0.0966(3) 0.4282(2) 0.2620(2) 0.0197(9) Uani 1 1 d . A .
O212 O 0.09706(18) 0.48989(17) 0.30407(14) 0.0235(6) Uani 1 1 d . A .
N31 N 0.4527(2) 0.72995(19) 0.08989(17) 0.0160(7) Uani 1 1 d . . .
N32 N 0.5391(2) 0.7065(2) 0.09495(17) 0.0186(7) Uani 1 1 d . A .
C33 C 0.6033(3) 0.7333(2) 0.0281(2) 0.0219(9) Uani 1 1 d . . .
H33A H 0.6691 0.7253 0.0160 0.026 Uiso 1 1 calc R A .
C34 C 0.5594(3) 0.7745(3) -0.0206(2) 0.0239(9) Uani 1 1 d . A .
H34A H 0.5883 0.7992 -0.0710 0.029 Uiso 1 1 calc R . .
C35 C 0.4640(3) 0.7715(2) 0.0205(2) 0.0182(8) Uani 1 1 d . A .
C36 C 0.3834(3) 0.8035(2) -0.0015(2) 0.0180(8) Uani 1 1 d . . .
C37 C 0.3931(3) 0.8232(3) -0.0786(2) 0.0259(10) Uani 1 1 d . A .
H37A H 0.4520 0.8131 -0.1165 0.031 Uiso 1 1 calc R . .
C38 C 0.3185(3) 0.8569(3) -0.1000(2) 0.0305(10) Uani 1 1 d . . .
H38A H 0.3261 0.8699 -0.1522 0.037 Uiso 1 1 calc R A .
C39 C 0.2326(3) 0.8715(3) -0.0448(2) 0.0290(10) Uani 1 1 d . A .
H39A H 0.1813 0.8951 -0.0593 0.035 Uiso 1 1 calc R . .
C310 C 0.2206(3) 0.8522(3) 0.0312(2) 0.0255(9) Uani 1 1 d . . .
H31A H 0.1611 0.8624 0.0684 0.031 Uiso 1 1 calc R A .
C311 C 0.2954(3) 0.8176(2) 0.0541(2) 0.0187(8) Uani 1 1 d . A .
O312 O 0.28051(17) 0.80107(16) 0.12932(14) 0.0183(6) Uani 1 1 d . . .
N41 N 0.1405(2) 0.9119(2) 0.23412(18) 0.0188(7) Uani 1 1 d . . .
N42 N 0.1019(2) 0.8528(2) 0.29442(17) 0.0186(7) Uani 1 1 d . A .
C43 C 0.0088(3) 0.8619(3) 0.3110(2) 0.0234(9) Uani 1 1 d . . .
H43A H -0.0355 0.8290 0.3505 0.028 Uiso 1 1 calc R A .
C44 C -0.0138(3) 0.9256(3) 0.2626(2) 0.0272(10) Uani 1 1 d . A .
H44A H -0.0746 0.9443 0.2626 0.033 Uiso 1 1 calc R . .
C45 C 0.0714(3) 0.9565(2) 0.2135(2) 0.0206(9) Uani 1 1 d . A .
C46 C 0.0926(3) 1.0222(2) 0.1496(2) 0.0217(9) Uani 1 1 d . . .
C47 C 0.0203(3) 1.0664(3) 0.1290(3) 0.0340(11) Uani 1 1 d . A .
H47A H -0.0425 1.0533 0.1577 0.041 Uiso 1 1 calc R . .
C48 C 0.0371(3) 1.1279(3) 0.0685(3) 0.0379(12) Uani 1 1 d U . .
H48A H -0.0135 1.1562 0.0557 0.045 Uiso 1 1 calc R A .
C49 C 0.1282(3) 1.1481(3) 0.0266(2) 0.0322(11) Uani 1 1 d . A .
H49A H 0.1404 1.1906 -0.0152 0.039 Uiso 1 1 calc R . .
C410 C 0.2016(3) 1.1064(2) 0.0455(2) 0.0241(9) Uani 1 1 d . . .
H41A H 0.2640 1.1214 0.0170 0.029 Uiso 1 1 calc R A .
C411 C 0.1852(3) 1.0422(2) 0.1063(2) 0.0208(9) Uani 1 1 d . A .
O412 O 0.26113(17) 1.00356(17) 0.11880(15) 0.0219(6) Uani 1 1 d . . .
N51 N 0.4700(2) 0.88756(19) 0.18476(17) 0.0162(7) Uani 1 1 d . . .
N52 N 0.4133(2) 0.93395(19) 0.15020(17) 0.0170(7) Uani 1 1 d . A .
C53 C 0.4677(3) 0.9851(2) 0.0929(2) 0.0198(9) Uani 1 1 d . . .
H53A H 0.4463 1.0242 0.0596 0.024 Uiso 1 1 calc R A .
C54 C 0.5599(3) 0.9724(2) 0.0896(2) 0.0193(9) Uani 1 1 d . A .
H54A H 0.6127 1.0001 0.0543 0.023 Uiso 1 1 calc R . .
C55 C 0.5589(3) 0.9104(2) 0.1489(2) 0.0165(8) Uani 1 1 d . A .
C56 C 0.6353(2) 0.8727(2) 0.1753(2) 0.0178(8) Uani 1 1 d . . .
C57 C 0.7214(3) 0.9104(3) 0.1487(2) 0.0222(9) Uani 1 1 d . A .
H57A H 0.7304 0.9594 0.1133 0.027 Uiso 1 1 calc R . .
C58 C 0.7941(3) 0.8772(3) 0.1734(2) 0.0270(10) Uani 1 1 d . . .
H58A H 0.8522 0.9037 0.1552 0.032 Uiso 1 1 calc R A .
C59 C 0.7813(3) 0.8052(3) 0.2247(2) 0.0291(10) Uani 1 1 d . A .
H59A H 0.8307 0.7827 0.2420 0.035 Uiso 1 1 calc R . .
C510 C 0.6972(3) 0.7661(3) 0.2507(2) 0.0260(10) Uani 1 1 d . . .
H51A H 0.6895 0.7162 0.2852 0.031 Uiso 1 1 calc R A .
C511 C 0.6228(3) 0.7990(2) 0.2269(2) 0.0187(8) Uani 1 1 d . A .
O512 O 0.54305(17) 0.75683(16) 0.25157(15) 0.0204(6) Uani 1 1 d . . .
N61 N 0.3708(2) 0.87462(19) 0.42800(17) 0.0177(7) Uani 1 1 d . . .
N62 N 0.4215(2) 0.8958(2) 0.35327(17) 0.0203(7) Uani 1 1 d . A .
C63 C 0.4576(3) 0.9701(3) 0.3499(2) 0.0273(10) Uani 1 1 d . . .
H63A H 0.4965 0.9998 0.3047 0.033 Uiso 1 1 calc R A .
C64 C 0.4306(3) 0.9982(3) 0.4212(2) 0.0298(10) Uani 1 1 d . A .
H64A H 0.4464 1.0493 0.4339 0.036 Uiso 1 1 calc R . .
C65 C 0.3754(3) 0.9355(3) 0.4704(2) 0.0231(9) Uani 1 1 d . A .
C66 C 0.3270(3) 0.9296(3) 0.5531(2) 0.0235(9) Uani 1 1 d . . .
C67 C 0.3362(3) 0.9928(3) 0.5945(3) 0.0344(11) Uani 1 1 d . A .
H67A H 0.3728 1.0397 0.5681 0.041 Uiso 1 1 calc R . .
C68 C 0.2942(3) 0.9900(3) 0.6725(3) 0.0407(13) Uani 1 1 d . . .
H68A H 0.3025 1.0338 0.6990 0.049 Uiso 1 1 calc R A .
C69 C 0.2406(3) 0.9231(3) 0.7107(3) 0.0352(11) Uani 1 1 d . A .
H69A H 0.2117 0.9202 0.7642 0.042 Uiso 1 1 calc R . .
C610 C 0.2283(3) 0.8596(3) 0.6718(2) 0.0305(10) Uani 1 1 d . . .
H61A H 0.1896 0.8144 0.6989 0.037 Uiso 1 1 calc R A .
C611 C 0.2722(3) 0.8608(3) 0.5924(2) 0.0230(9) Uani 1 1 d . A .
O612 O 0.25896(19) 0.79575(17) 0.55935(15) 0.0259(7) Uani 1 1 d . . .
N71 N 0.2786(2) 0.59343(19) 0.44643(17) 0.0183(7) Uani 1 1 d . A .
N72 N 0.2541(2) 0.6539(2) 0.49563(17) 0.0195(7) Uani 1 1 d . . .
C73 C 0.2009(3) 0.6190(3) 0.5637(2) 0.0214(9) Uani 1 1 d . A .
H73A H 0.1742 0.6478 0.6079 0.026 Uiso 1 1 calc R . .
C74 C 0.1910(3) 0.5344(2) 0.5594(2) 0.0220(9) Uani 1 1 d . . .
H74A H 0.1573 0.4946 0.5993 0.026 Uiso 1 1 calc R A .
C75 C 0.2413(3) 0.5198(2) 0.4839(2) 0.0178(8) Uani 1 1 d . A .
C76 C 0.2556(3) 0.4433(2) 0.4452(2) 0.0180(8) Uani 1 1 d . . .
C77 C 0.2477(3) 0.3630(3) 0.4859(2) 0.0266(10) Uani 1 1 d . A .
H77A H 0.2363 0.3584 0.5388 0.032 Uiso 1 1 calc R . .
C78 C 0.2561(3) 0.2903(3) 0.4507(2) 0.0282(10) Uani 1 1 d . . .
H78A H 0.2513 0.2362 0.4790 0.034 Uiso 1 1 calc R A .
C79 C 0.2719(3) 0.2975(3) 0.3731(3) 0.0291(10) Uani 1 1 d . A .
H79A H 0.2763 0.2479 0.3486 0.035 Uiso 1 1 calc R . .
C710 C 0.2811(3) 0.3762(2) 0.3311(2) 0.0223(9) Uani 1 1 d . . .
H71A H 0.2914 0.3801 0.2783 0.027 Uiso 1 1 calc R A .
C711 C 0.2755(3) 0.4494(2) 0.3659(2) 0.0187(8) Uani 1 1 d . A .
O712 O 0.28589(17) 0.52589(16) 0.32290(14) 0.0180(6) Uani 1 1 d . A .
N81 N 0.5557(2) 0.5668(2) 0.27802(17) 0.0195(7) Uani 1 1 d . . .
N82 N 0.4782(2) 0.5534(2) 0.34161(18) 0.0202(7) Uani 1 1 d . A .
C83 C 0.5066(3) 0.5074(3) 0.3945(2) 0.0253(10) Uani 1 1 d . . .
H83A H 0.4667 0.4888 0.4441 0.030 Uiso 1 1 calc R A .
C84 C 0.6028(3) 0.4907(3) 0.3663(2) 0.0281(10) Uani 1 1 d . A .
H84A H 0.6406 0.4596 0.3921 0.034 Uiso 1 1 calc R . .
C85 C 0.6318(3) 0.5296(2) 0.2921(2) 0.0216(9) Uani 1 1 d . A .
C86 C 0.7254(3) 0.5326(3) 0.2330(2) 0.0260(10) Uani 1 1 d . . .
C87 C 0.8012(3) 0.4846(3) 0.2457(3) 0.0363(11) Uani 1 1 d . A .
H87A H 0.7914 0.4519 0.2932 0.044 Uiso 1 1 calc R . .
C88 C 0.8892(3) 0.4835(3) 0.1915(3) 0.0432(13) Uani 1 1 d . . .
H88A H 0.9389 0.4498 0.2014 0.052 Uiso 1 1 calc R A .
C89 C 0.9049(3) 0.5317(3) 0.1228(3) 0.0408(12) Uani 1 1 d . A .
H89A H 0.9655 0.5315 0.0853 0.049 Uiso 1 1 calc R . .
C810 C 0.8322(3) 0.5803(3) 0.1086(3) 0.0318(10) Uani 1 1 d . . .
H81A H 0.8437 0.6132 0.0611 0.038 Uiso 1 1 calc R A .
C811 C 0.7415(3) 0.5822(3) 0.1627(2) 0.0230(9) Uani 1 1 d . A .
O812 O 0.67581(17) 0.63036(18) 0.14340(15) 0.0264(7) Uani 1 1 d . . .
O101 O 0.2641(2) 1.01189(18) 0.28320(16) 0.0306(7) Uani 1 1 d G . .
H10A H 0.2726 0.9825 0.3205 0.037 Uiso 1 1 d G A .
C102 C 0.3144(4) 1.0878(3) 0.2694(3) 0.0484(14) Uani 1 1 d . A .
H10B H 0.3811 1.0762 0.2399 0.058 Uiso 1 1 calc R . .
H10C H 0.3104 1.1071 0.3182 0.058 Uiso 1 1 calc R . .
C103 C 0.2736(4) 1.1556(3) 0.2263(3) 0.0415(12) Uani 1 1 d . . .
H10D H 0.3088 1.2070 0.2161 0.062 Uiso 1 1 calc R A .
H10E H 0.2080 1.1682 0.2563 0.062 Uiso 1 1 calc R . .
H10F H 0.2772 1.1362 0.1781 0.062 Uiso 1 1 calc R . .
O201 O 0.43773(19) 0.70343(19) 0.49083(17) 0.0301(7) Uani 1 1 d G . .
H20A H 0.4017 0.6532 0.4952 0.036 Uiso 1 1 d G A .
C202 C 0.5347(3) 0.7047(3) 0.4452(3) 0.0335(11) Uani 1 1 d . A .
H20B H 0.5416 0.6989 0.3920 0.040 Uiso 1 1 calc R . .
H20C H 0.5688 0.6556 0.4631 0.040 Uiso 1 1 calc R . .
C203 C 0.5770(3) 0.7848(2) 0.44836(13) 0.0406(12) Uani 1 1 d . . .
H20D H 0.6440 0.7820 0.4187 0.061 Uiso 1 1 calc R A .
H20E H 0.5683 0.7917 0.5012 0.061 Uiso 1 1 calc R . .
H20F H 0.5464 0.8331 0.4273 0.061 Uiso 1 1 calc R . .
O301 O 0.54285(19) 0.51462(15) 0.13380(13) 0.0272(7) Uani 1 1 d R . .
H30A H 0.5233 0.5255 0.0887 0.033 Uiso 1 1 d . . .
C302 C 0.4690(3) 0.4581(3) 0.1733(2) 0.0325(11) Uani 1 1 d . A .
H30B H 0.4079 0.4900 0.1839 0.039 Uiso 1 1 calc R . .
H30C H 0.4751 0.4348 0.2225 0.039 Uiso 1 1 calc R . .
C303 C 0.4715(3) 0.3862(3) 0.1278(3) 0.0431(13) Uani 1 1 d . . .
H30D H 0.4210 0.3484 0.1566 0.065 Uiso 1 1 calc R A .
H30E H 0.5318 0.3544 0.1173 0.065 Uiso 1 1 calc R . .
H30F H 0.4633 0.4090 0.0798 0.065 Uiso 1 1 calc R . .
O401 O 0.0663(15) 0.6720(14) 0.2250(8) 0.049(4) Uani 0.60 1 d PDU A 1
H40A H 0.0721 0.7205 0.2356 0.049 Uiso 0.60 1 calc PR A 1
C402 C 0.0809(7) 0.6749(7) 0.1480(5) 0.056(3) Uani 0.60 1 d PDU A 1
H40B H 0.0759 0.6174 0.1354 0.067 Uiso 0.60 1 calc PR A 1
H40C H 0.1449 0.6933 0.1185 0.067 Uiso 0.60 1 calc PR A 1
C403 C 0.0110(7) 0.7350(8) 0.1256(6) 0.052(3) Uani 0.60 1 d PDU A 1
H40D H 0.0254 0.7380 0.0706 0.077 Uiso 0.60 1 calc PR A 1
H40E H 0.0141 0.7916 0.1397 0.077 Uiso 0.60 1 calc PR A 1
H40F H -0.0521 0.7146 0.1518 0.077 Uiso 0.60 1 calc PR A 1
O41A O 0.0615(19) 0.6743(16) 0.2409(13) 0.029(4) Uani 0.40 1 d PDU A 2
H41 H 0.0565 0.7267 0.2448 0.029 Uiso 0.40 1 calc PR A 2
C42A C 0.0091(8) 0.6556(8) 0.1984(7) 0.040(3) Uani 0.40 1 d PDU A 2
H42G H -0.0575 0.6709 0.2252 0.047 Uiso 0.40 1 calc PR A 2
H42H H 0.0149 0.5938 0.1945 0.047 Uiso 0.40 1 calc PR A 2
C43A C 0.0397(17) 0.7026(13) 0.1179(11) 0.076(7) Uani 0.40 1 d PDU A 2
H43O H 0.0641 0.6614 0.0804 0.114 Uiso 0.40 1 calc PR A 2
H43P H 0.0885 0.7414 0.1123 0.114 Uiso 0.40 1 calc PR A 2
H43Q H -0.0142 0.7350 0.1098 0.114 Uiso 0.40 1 calc PR A 2
O501 O 0.4084(4) 0.7241(3) 0.6384(3) 0.0972(17) Uani 1 1 d U . .
H50A H 0.4411 0.7087 0.5958 0.146 Uiso 1 1 calc R . .
C502 C 0.4585(5) 0.7073(4) 0.6880(4) 0.0687(18) Uani 1 1 d U . .
H50B H 0.5142 0.6700 0.6652 0.082 Uiso 1 1 calc R . .
H50C H 0.4189 0.6768 0.7358 0.082 Uiso 1 1 calc R . .
C503 C 0.4889(5) 0.7857(5) 0.7049(4) 0.092(2) Uani 1 1 d U . .
H50D H 0.5135 0.7725 0.7466 0.138 Uiso 1 1 calc R . .
H50E H 0.4355 0.8266 0.7196 0.138 Uiso 1 1 calc R . .
H50F H 0.5379 0.8100 0.6598 0.138 Uiso 1 1 calc R . .
O601 O 0.7004(3) 0.4044(2) 0.1265(2) 0.0678(12) Uani 1 1 d U . .
H60A H 0.6700 0.4340 0.1022 0.102 Uiso 1 1 calc R . .
C602 C 0.7701(4) 0.3548(4) 0.0773(4) 0.0614(16) Uani 1 1 d U . .
H60B H 0.8114 0.3923 0.0354 0.074 Uiso 1 1 calc R . .
H60C H 0.7406 0.3175 0.0548 0.074 Uiso 1 1 calc R . .
C603 C 0.8273(5) 0.3018(5) 0.1172(5) 0.097(3) Uani 1 1 d U . .
H60D H 0.8755 0.2685 0.0810 0.146 Uiso 1 1 calc R . .
H60E H 0.7869 0.2635 0.1577 0.146 Uiso 1 1 calc R . .
H60F H 0.8572 0.3385 0.1390 0.146 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0120(3) 0.0148(3) 0.0171(3) 0.0011(2) -0.0042(2) -0.0004(2)
Mn2 0.0126(3) 0.0140(3) 0.0164(3) 0.0004(2) -0.0049(2) -0.0021(2)
Mn3 0.0136(3) 0.0137(3) 0.0145(3) -0.0018(2) -0.0019(2) -0.0029(2)
Mn4 0.0140(3) 0.0147(3) 0.0136(3) 0.0000(2) -0.0034(2) -0.0015(2)
Mn5 0.0160(3) 0.0157(3) 0.0157(3) -0.0024(2) -0.0033(2) -0.0043(2)
Mn6 0.0218(3) 0.0159(3) 0.0154(3) -0.0023(2) -0.0065(2) -0.0032(3)
Mn7 0.0142(3) 0.0181(3) 0.0174(3) 0.0002(2) -0.0044(2) 0.0019(2)
Mn8 0.0161(3) 0.0127(3) 0.0139(3) 0.0001(2) -0.0039(2) -0.0027(2)
O1 0.0150(13) 0.0143(13) 0.0176(13) 0.0009(11) -0.0037(11) -0.0032(11)
O2 0.0166(13) 0.0185(14) 0.0154(13) 0.0019(11) -0.0058(11) -0.0016(11)
O3 0.0178(13) 0.0148(13) 0.0164(13) -0.0046(11) -0.0022(11) -0.0011(11)
O4 0.0211(14) 0.0125(13) 0.0159(13) 0.0009(11) -0.0076(11) -0.0048(11)
N11 0.0158(16) 0.0158(17) 0.0158(16) -0.0030(13) -0.0006(13) -0.0052(14)
N12 0.0197(17) 0.0151(17) 0.0178(17) -0.0030(13) -0.0047(14) -0.0047(14)
C13 0.019(2) 0.022(2) 0.022(2) -0.0003(17) -0.0035(17) -0.0060(18)
C14 0.019(2) 0.024(2) 0.018(2) 0.0013(17) -0.0011(16) -0.0060(18)
C15 0.0135(19) 0.024(2) 0.0156(19) -0.0002(16) -0.0052(15) -0.0018(17)
C16 0.021(2) 0.017(2) 0.018(2) -0.0026(16) -0.0039(16) 0.0004(17)
C17 0.024(2) 0.025(2) 0.025(2) -0.0040(18) 0.0010(18) -0.0020(19)
C18 0.032(3) 0.029(2) 0.028(2) -0.010(2) 0.003(2) 0.005(2)
C19 0.038(3) 0.025(2) 0.028(2) -0.0145(19) -0.008(2) 0.007(2)
C110 0.028(2) 0.018(2) 0.029(2) -0.0077(18) -0.0078(19) -0.0014(18)
C111 0.018(2) 0.022(2) 0.019(2) -0.0037(17) -0.0069(16) 0.0041(17)
O112 0.0166(13) 0.0224(15) 0.0190(14) -0.0087(12) -0.0045(11) -0.0008(12)
N21 0.0222(17) 0.0188(17) 0.0184(17) -0.0023(14) -0.0071(14) -0.0049(14)
N22 0.0233(18) 0.0216(18) 0.0164(17) 0.0011(14) -0.0017(14) -0.0062(15)
C23 0.038(3) 0.032(2) 0.019(2) -0.0055(19) 0.0008(19) -0.012(2)
C24 0.045(3) 0.037(3) 0.022(2) -0.015(2) 0.000(2) -0.011(2)
C25 0.030(2) 0.017(2) 0.017(2) -0.0026(16) -0.0104(17) -0.0021(18)
C26 0.022(2) 0.020(2) 0.023(2) -0.0025(17) -0.0108(17) -0.0016(18)
C27 0.036(3) 0.025(2) 0.031(2) -0.0103(19) -0.010(2) -0.004(2)
C28 0.044(3) 0.023(2) 0.045(3) -0.011(2) -0.017(2) -0.010(2)
C29 0.031(2) 0.019(2) 0.042(3) -0.001(2) -0.014(2) -0.0109(19)
C210 0.023(2) 0.021(2) 0.028(2) 0.0020(18) -0.0092(18) -0.0067(18)
C211 0.020(2) 0.016(2) 0.028(2) -0.0042(17) -0.0147(17) 0.0009(17)
O212 0.0259(15) 0.0241(15) 0.0194(14) -0.0048(12) -0.0032(12) -0.0104(13)
N31 0.0166(16) 0.0153(16) 0.0152(16) 0.0004(13) -0.0055(13) 0.0011(14)
N32 0.0154(16) 0.0193(17) 0.0186(17) -0.0012(14) -0.0037(13) 0.0017(14)
C33 0.016(2) 0.024(2) 0.023(2) -0.0049(18) -0.0026(17) 0.0008(17)
C34 0.023(2) 0.026(2) 0.017(2) 0.0007(17) -0.0004(17) -0.0028(18)
C35 0.023(2) 0.0134(19) 0.018(2) -0.0005(16) -0.0062(16) -0.0037(17)
C36 0.025(2) 0.0096(19) 0.021(2) -0.0012(16) -0.0090(17) -0.0021(16)
C37 0.037(2) 0.021(2) 0.021(2) -0.0005(18) -0.0126(19) -0.0007(19)
C38 0.044(3) 0.029(2) 0.023(2) 0.0016(19) -0.018(2) -0.005(2)
C39 0.036(3) 0.025(2) 0.035(3) 0.002(2) -0.023(2) -0.004(2)
C310 0.027(2) 0.022(2) 0.031(2) -0.0052(19) -0.0147(19) 0.0015(19)
C311 0.026(2) 0.0128(19) 0.021(2) -0.0050(16) -0.0113(17) -0.0025(17)
O312 0.0211(14) 0.0194(14) 0.0152(13) -0.0018(11) -0.0078(11) 0.0027(12)
N41 0.0149(16) 0.0176(17) 0.0231(18) 0.0015(14) -0.0063(14) -0.0015(14)
N42 0.0140(16) 0.0174(17) 0.0223(17) -0.0006(14) -0.0037(13) -0.0024(14)
C43 0.0131(19) 0.025(2) 0.028(2) -0.0031(18) -0.0027(17) -0.0015(18)
C44 0.015(2) 0.034(3) 0.032(2) -0.008(2) -0.0085(18) 0.0051(19)
C45 0.016(2) 0.021(2) 0.025(2) -0.0062(17) -0.0072(17) 0.0045(17)
C46 0.020(2) 0.019(2) 0.025(2) -0.0021(17) -0.0084(17) 0.0044(17)
C47 0.022(2) 0.038(3) 0.042(3) -0.001(2) -0.013(2) 0.007(2)
C48 0.029(2) 0.041(3) 0.044(3) 0.003(2) -0.021(2) 0.017(2)
C49 0.041(3) 0.027(2) 0.027(2) 0.0029(19) -0.014(2) 0.013(2)
C410 0.027(2) 0.021(2) 0.022(2) -0.0010(18) -0.0068(18) 0.0014(18)
C411 0.023(2) 0.018(2) 0.022(2) -0.0066(17) -0.0097(17) 0.0064(17)
O412 0.0151(13) 0.0237(15) 0.0247(15) 0.0048(12) -0.0068(11) -0.0004(12)
N51 0.0131(16) 0.0171(17) 0.0178(16) 0.0006(13) -0.0052(13) -0.0011(13)
N52 0.0148(16) 0.0166(17) 0.0188(17) 0.0007(14) -0.0056(13) 0.0004(14)
C53 0.024(2) 0.018(2) 0.017(2) 0.0014(16) -0.0077(17) -0.0003(17)
C54 0.0162(19) 0.020(2) 0.018(2) 0.0015(17) -0.0011(16) -0.0077(17)
C55 0.0161(19) 0.0144(19) 0.018(2) -0.0075(16) -0.0020(15) -0.0027(16)
C56 0.0120(19) 0.022(2) 0.019(2) -0.0049(17) -0.0033(15) -0.0011(17)
C57 0.021(2) 0.024(2) 0.022(2) -0.0051(17) -0.0057(17) -0.0051(18)
C58 0.015(2) 0.036(3) 0.030(2) -0.009(2) -0.0049(18) -0.0040(19)
C59 0.018(2) 0.036(3) 0.037(3) -0.007(2) -0.0126(19) 0.002(2)
C510 0.022(2) 0.028(2) 0.031(2) -0.0025(19) -0.0144(19) 0.0010(19)
C511 0.0140(19) 0.021(2) 0.023(2) -0.0066(17) -0.0079(16) -0.0009(17)
O512 0.0157(14) 0.0170(14) 0.0273(15) 0.0017(12) -0.0069(11) -0.0024(12)
N61 0.0206(17) 0.0156(17) 0.0193(17) -0.0028(14) -0.0092(14) -0.0028(14)
N62 0.0240(18) 0.0188(17) 0.0190(17) -0.0005(14) -0.0085(14) -0.0035(15)
C63 0.032(2) 0.023(2) 0.029(2) -0.0005(19) -0.0104(19) -0.015(2)
C64 0.038(3) 0.019(2) 0.036(3) -0.0058(19) -0.013(2) -0.011(2)
C65 0.025(2) 0.021(2) 0.027(2) -0.0075(18) -0.0130(18) 0.0028(18)
C66 0.022(2) 0.023(2) 0.029(2) -0.0105(18) -0.0120(18) 0.0051(18)
C67 0.034(3) 0.034(3) 0.041(3) -0.015(2) -0.016(2) -0.003(2)
C68 0.040(3) 0.049(3) 0.040(3) -0.034(3) -0.015(2) 0.004(3)
C69 0.031(2) 0.051(3) 0.028(2) -0.021(2) -0.012(2) 0.009(2)
C610 0.031(2) 0.037(3) 0.026(2) -0.007(2) -0.0119(19) 0.004(2)
C611 0.022(2) 0.029(2) 0.021(2) -0.0107(18) -0.0115(17) 0.0036(19)
O612 0.0334(16) 0.0251(16) 0.0180(14) -0.0056(12) -0.0049(12) -0.0054(13)
N71 0.0191(17) 0.0179(17) 0.0168(17) -0.0008(14) -0.0046(14) -0.0031(14)
N72 0.0234(18) 0.0188(17) 0.0152(16) -0.0008(14) -0.0053(14) -0.0017(15)
C73 0.023(2) 0.026(2) 0.0140(19) -0.0031(17) -0.0055(16) 0.0006(18)
C74 0.030(2) 0.021(2) 0.0143(19) 0.0018(17) -0.0055(17) -0.0076(18)
C75 0.0172(19) 0.018(2) 0.020(2) 0.0033(16) -0.0085(16) -0.0060(17)
C76 0.0161(19) 0.019(2) 0.020(2) 0.0015(16) -0.0075(16) -0.0058(17)
C77 0.029(2) 0.024(2) 0.027(2) 0.0054(19) -0.0104(19) -0.0056(19)
C78 0.030(2) 0.016(2) 0.039(3) 0.0068(19) -0.015(2) -0.0029(19)
C79 0.025(2) 0.016(2) 0.044(3) -0.009(2) -0.008(2) 0.0029(18)
C710 0.019(2) 0.021(2) 0.025(2) -0.0048(18) -0.0051(17) -0.0014(17)
C711 0.0149(19) 0.016(2) 0.025(2) -0.0028(17) -0.0054(16) -0.0019(16)
O712 0.0211(14) 0.0152(14) 0.0179(14) 0.0017(11) -0.0074(11) -0.0036(11)
N81 0.0165(17) 0.0206(18) 0.0197(17) -0.0032(14) -0.0048(14) 0.0023(14)
N82 0.0218(17) 0.0177(17) 0.0198(17) 0.0031(14) -0.0066(14) -0.0031(14)
C83 0.029(2) 0.024(2) 0.022(2) 0.0056(18) -0.0106(18) 0.0007(19)
C84 0.026(2) 0.029(2) 0.029(2) 0.0040(19) -0.0133(19) 0.006(2)
C85 0.021(2) 0.020(2) 0.027(2) -0.0050(18) -0.0122(17) 0.0041(18)
C86 0.023(2) 0.029(2) 0.030(2) -0.0075(19) -0.0139(18) 0.0028(19)
C87 0.030(2) 0.044(3) 0.035(3) 0.002(2) -0.016(2) 0.008(2)
C88 0.022(2) 0.060(3) 0.049(3) -0.003(3) -0.019(2) 0.011(2)
C89 0.018(2) 0.055(3) 0.047(3) -0.010(3) -0.009(2) 0.008(2)
C810 0.025(2) 0.036(3) 0.034(3) 0.000(2) -0.012(2) 0.001(2)
C811 0.017(2) 0.024(2) 0.030(2) -0.0054(18) -0.0109(17) 0.0028(18)
O812 0.0142(14) 0.0313(17) 0.0278(16) 0.0058(13) -0.0039(12) 0.0038(13)
O101 0.0404(18) 0.0251(17) 0.0277(17) -0.0089(13) -0.0133(14) 0.0069(14)
C102 0.051(3) 0.031(3) 0.076(4) -0.025(3) -0.032(3) 0.005(2)
C103 0.055(3) 0.036(3) 0.031(3) -0.004(2) -0.011(2) -0.011(3)
O201 0.0246(16) 0.0305(17) 0.0378(18) 0.0036(14) -0.0153(14) -0.0060(14)
C202 0.028(2) 0.031(3) 0.043(3) 0.001(2) -0.014(2) -0.004(2)
C203 0.036(3) 0.041(3) 0.049(3) -0.002(2) -0.021(2) -0.006(2)
O301 0.0348(17) 0.0224(15) 0.0215(15) -0.0025(12) -0.0054(13) -0.0044(13)
C302 0.037(3) 0.024(2) 0.031(2) -0.002(2) -0.005(2) -0.001(2)
C303 0.040(3) 0.030(3) 0.049(3) -0.016(2) 0.004(2) -0.007(2)
O401 0.062(6) 0.059(6) 0.031(6) -0.018(5) -0.024(5) 0.016(4)
C402 0.047(5) 0.069(6) 0.053(5) 0.010(5) -0.026(4) 0.005(5)
C403 0.036(5) 0.070(7) 0.048(5) 0.006(5) -0.020(4) 0.008(5)
O41A 0.046(7) 0.020(6) 0.029(7) -0.011(5) -0.024(6) 0.011(5)
C42A 0.025(5) 0.051(7) 0.053(7) 0.000(5) -0.027(5) -0.004(5)
C43A 0.083(11) 0.070(10) 0.082(10) -0.009(8) -0.034(8) -0.012(8)
O501 0.117(4) 0.131(4) 0.063(3) -0.034(3) -0.058(3) 0.041(3)
C502 0.081(4) 0.075(4) 0.059(4) 0.014(3) -0.042(3) -0.009(3)
C503 0.086(5) 0.092(5) 0.096(5) -0.048(4) -0.017(4) 0.000(4)
O601 0.058(2) 0.061(3) 0.099(3) -0.038(2) -0.042(2) 0.027(2)
C602 0.056(3) 0.053(3) 0.076(4) -0.018(3) -0.023(3) 0.013(3)
C603 0.088(5) 0.084(5) 0.151(6) -0.051(5) -0.077(5) 0.034(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O412 1.849(3) . ?
Mn1 O1 1.909(3) . ?
Mn1 N41 1.948(3) . ?
Mn1 N52 1.992(3) . ?
Mn1 O312 2.343(3) . ?
Mn1 O101 2.347(3) . ?
Mn2 O512 1.911(3) . ?
Mn2 O1 1.917(3) . ?
Mn2 O4 1.919(3) . ?
Mn2 N51 1.955(3) . ?
Mn2 N62 2.171(3) . ?
Mn2 Mn4 3.2208(11) . ?
Mn2 Mn3 3.2353(12) . ?
Mn2 Mn8 3.2385(12) . ?
Mn3 O112 1.906(3) . ?
Mn3 O1 1.915(3) . ?
Mn3 O3 1.916(3) . ?
Mn3 N11 1.944(3) . ?
Mn3 N42 2.156(3) . ?
Mn3 Mn8 3.2220(13) . ?
Mn3 Mn4 3.2387(14) . ?
Mn4 O3 1.913(3) . ?
Mn4 O2 1.926(3) . ?
Mn4 O312 1.940(3) . ?
Mn4 N31 1.958(3) . ?
Mn4 N22 2.141(3) . ?
Mn5 O212 1.843(3) . ?
Mn5 O3 1.907(3) . ?
Mn5 N21 1.958(3) . ?
Mn5 N12 2.001(3) . ?
Mn5 O41A 2.29(2) . ?
Mn5 O712 2.336(3) . ?
Mn5 O401 2.39(2) . ?
Mn6 O612 1.862(3) . ?
Mn6 O4 1.918(3) . ?
Mn6 N61 1.952(3) . ?
Mn6 N72 1.990(3) . ?
Mn6 O201 2.273(3) . ?
Mn6 O112 2.353(3) . ?
Mn7 O812 1.850(3) . ?
Mn7 O2 1.900(3) . ?
Mn7 N81 1.955(3) . ?
Mn7 N32 1.994(3) . ?
Mn7 O301 2.307(3) . ?
Mn7 O512 2.386(3) . ?
Mn8 O4 1.916(2) . ?
Mn8 O712 1.926(3) . ?
Mn8 O2 1.936(3) . ?
Mn8 N71 1.971(3) . ?
Mn8 N82 2.156(3) . ?
N11 C15 1.361(5) . ?
N11 N12 1.374(4) . ?
N12 C13 1.346(5) . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.461(5) . ?
C16 C111 1.403(5) . ?
C16 C17 1.408(5) . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18A 0.9500 . ?
C19 C110 1.381(6) . ?
C19 H19A 0.9500 . ?
C110 C111 1.396(5) . ?
C110 H11A 0.9500 . ?
C111 O112 1.365(4) . ?
N21 C25 1.354(5) . ?
N21 N22 1.367(4) . ?
N22 C23 1.346(5) . ?
C23 C24 1.376(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.408(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.458(5) . ?
C26 C27 1.402(6) . ?
C26 C211 1.414(5) . ?
C27 C28 1.371(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28A 0.9500 . ?
C29 C210 1.383(6) . ?
C29 H29A 0.9500 . ?
C210 C211 1.401(5) . ?
C210 H21A 0.9500 . ?
C211 O212 1.342(5) . ?
N31 C35 1.355(5) . ?
N31 N32 1.373(4) . ?
N32 C33 1.347(5) . ?
C33 C34 1.390(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.393(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.464(5) . ?
C36 C311 1.408(5) . ?
C36 C37 1.412(5) . ?
C37 C38 1.385(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(6) . ?
C38 H38A 0.9500 . ?
C39 C310 1.384(6) . ?
C39 H39A 0.9500 . ?
C310 C311 1.404(5) . ?
C310 H31A 0.9500 . ?
C311 O312 1.355(4) . ?
N41 C45 1.363(5) . ?
N41 N42 1.375(4) . ?
N42 C43 1.344(5) . ?
C43 C44 1.383(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.397(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.459(5) . ?
C46 C47 1.401(6) . ?
C46 C411 1.407(5) . ?
C47 C48 1.375(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.383(6) . ?
C48 H48A 0.9500 . ?
C49 C410 1.385(6) . ?
C49 H49A 0.9500 . ?
C410 C411 1.408(5) . ?
C410 H41A 0.9500 . ?
C411 O412 1.345(4) . ?
N51 C55 1.349(5) . ?
N51 N52 1.373(4) . ?
N52 C53 1.340(5) . ?
C53 C54 1.386(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.396(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.477(5) . ?
C56 C57 1.394(5) . ?
C56 C511 1.410(5) . ?
C57 C58 1.389(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.387(6) . ?
C58 H58A 0.9500 . ?
C59 C510 1.380(6) . ?
C59 H59A 0.9500 . ?
C510 C511 1.402(5) . ?
C510 H51A 0.9500 . ?
C511 O512 1.350(4) . ?
N61 C65 1.354(5) . ?
N61 N62 1.369(4) . ?
N62 C63 1.334(5) . ?
C63 C64 1.385(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.392(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.473(6) . ?
C66 C67 1.395(6) . ?
C66 C611 1.405(6) . ?
C67 C68 1.384(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.370(7) . ?
C68 H68A 0.9500 . ?
C69 C610 1.384(6) . ?
C69 H69A 0.9500 . ?
C610 C611 1.413(6) . ?
C610 H61A 0.9500 . ?
C611 O612 1.339(5) . ?
N71 C75 1.352(5) . ?
N71 N72 1.361(4) . ?
N72 C73 1.340(5) . ?
C73 C74 1.383(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.404(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.459(5) . ?
C76 C77 1.399(5) . ?
C76 C711 1.416(5) . ?
C77 C78 1.380(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.395(6) . ?
C78 H78A 0.9500 . ?
C79 C710 1.387(6) . ?
C79 H79A 0.9500 . ?
C710 C711 1.390(5) . ?
C710 H71A 0.9500 . ?
C711 O712 1.366(4) . ?
N81 C85 1.353(5) . ?
N81 N82 1.371(4) . ?
N82 C83 1.338(5) . ?
C83 C84 1.391(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.395(6) . ?
C84 H84A 0.9500 . ?
C85 C86 1.477(6) . ?
C86 C87 1.407(6) . ?
C86 C811 1.412(6) . ?
C87 C88 1.377(6) . ?
C87 H87A 0.9500 . ?
C88 C89 1.378(7) . ?
C88 H88A 0.9500 . ?
C89 C810 1.382(6) . ?
C89 H89A 0.9500 . ?
C810 C811 1.405(6) . ?
C810 H81A 0.9500 . ?
C811 O812 1.335(5) . ?
O101 C102 1.437(6) . ?
O101 H10A 0.8400 . ?
C102 C103 1.496(7) . ?
C102 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O201 C202 1.430(5) . ?
O201 H20A 0.9901 . ?
C202 C203 1.497(5) . ?
C202 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
O301 C302 1.436(5) . ?
O301 H30A 0.9899 . ?
C302 C303 1.506(6) . ?
C302 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
O401 C402 1.391(14) . ?
O401 H40A 0.8400 . ?
C402 C403 1.508(11) . ?
C402 H40B 0.9900 . ?
C402 H40C 0.9900 . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
O41A C42A 1.389(17) . ?
O41A H41 0.8400 . ?
C42A C43A 1.542(16) . ?
C42A H42G 0.9900 . ?
C42A H42H 0.9900 . ?
C43A H43O 0.9800 . ?
C43A H43P 0.9800 . ?
C43A H43Q 0.9800 . ?
O501 C502 1.393(6) . ?
O501 H50A 0.8400 . ?
C502 C503 1.477(9) . ?
C502 H50B 0.9900 . ?
C502 H50C 0.9900 . ?
C503 H50D 0.9800 . ?
C503 H50E 0.9800 . ?
C503 H50F 0.9800 . ?
O601 C602 1.402(6) . ?
O601 H60A 0.8400 . ?
C602 C603 1.490(8) . ?
C602 H60B 0.9900 . ?
C602 H60C 0.9900 . ?
C603 H60D 0.9800 . ?
C603 H60E 0.9800 . ?
C603 H60F 0.9800 . ?

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
O412 Mn1 O1 175.83(11) . . ?
O412 Mn1 N41 89.52(13) . . ?
O1 Mn1 N41 94.60(12) . . ?
O412 Mn1 N52 89.62(12) . . ?
O1 Mn1 N52 86.29(12) . . ?
N41 Mn1 N52 177.56(13) . . ?
O412 Mn1 O312 98.76(11) . . ?
O1 Mn1 O312 80.80(10) . . ?
N41 Mn1 O312 87.35(12) . . ?
N52 Mn1 O312 95.04(11) . . ?
O412 Mn1 O101 96.42(11) . . ?
O1 Mn1 O101 84.35(11) . . ?
N41 Mn1 O101 88.71(13) . . ?
N52 Mn1 O101 89.12(12) . . ?
O312 Mn1 O101 164.27(10) . . ?
O512 Mn2 O1 156.15(11) . . ?
O512 Mn2 O4 96.92(11) . . ?
O1 Mn2 O4 88.55(11) . . ?
O512 Mn2 N51 87.11(12) . . ?
O1 Mn2 N51 86.39(12) . . ?
O4 Mn2 N51 174.68(12) . . ?
O512 Mn2 N62 100.54(12) . . ?
O1 Mn2 N62 102.82(12) . . ?
O4 Mn2 N62 88.41(11) . . ?
N51 Mn2 N62 94.28(13) . . ?
O512 Mn2 Mn4 100.97(9) . . ?
O1 Mn2 Mn4 55.88(8) . . ?
O4 Mn2 Mn4 87.98(8) . . ?
N51 Mn2 Mn4 87.85(10) . . ?
N62 Mn2 Mn4 158.47(9) . . ?
O512 Mn2 Mn3 144.97(8) . . ?
O1 Mn2 Mn3 32.38(7) . . ?
O4 Mn2 Mn3 56.18(8) . . ?
N51 Mn2 Mn3 118.72(9) . . ?
N62 Mn2 Mn3 100.56(9) . . ?
Mn4 Mn2 Mn3 60.22(3) . . ?
O512 Mn2 Mn8 85.49(8) . . ?
O1 Mn2 Mn8 86.93(8) . . ?
O4 Mn2 Mn8 32.34(8) . . ?
N51 Mn2 Mn8 145.44(10) . . ?
N62 Mn2 Mn8 120.27(9) . . ?
Mn4 Mn2 Mn8 60.69(3) . . ?
Mn3 Mn2 Mn8 59.70(3) . . ?
O112 Mn3 O1 95.74(11) . . ?
O112 Mn3 O3 157.89(11) . . ?
O1 Mn3 O3 87.66(11) . . ?
O112 Mn3 N11 87.47(12) . . ?
O1 Mn3 N11 175.03(12) . . ?
O3 Mn3 N11 87.95(12) . . ?
O112 Mn3 N42 99.67(12) . . ?
O1 Mn3 N42 89.65(11) . . ?
O3 Mn3 N42 102.19(12) . . ?
N11 Mn3 N42 93.55(13) . . ?
O112 Mn3 Mn8 102.47(8) . . ?
O1 Mn3 Mn8 87.44(8) . . ?
O3 Mn3 Mn8 55.75(8) . . ?
N11 Mn3 Mn8 88.17(10) . . ?
N42 Mn3 Mn8 157.84(9) . . ?
O112 Mn3 Mn2 85.05(8) . . ?
O1 Mn3 Mn2 32.41(8) . . ?
O3 Mn3 Mn2 86.29(8) . . ?
N11 Mn3 Mn2 144.78(10) . . ?
N42 Mn3 Mn2 121.62(9) . . ?
Mn8 Mn3 Mn2 60.20(3) . . ?
O112 Mn3 Mn4 144.70(8) . . ?
O1 Mn3 Mn4 55.45(8) . . ?
O3 Mn3 Mn4 32.21(7) . . ?
N11 Mn3 Mn4 120.13(9) . . ?
N42 Mn3 Mn4 99.98(9) . . ?
Mn8 Mn3 Mn4 60.67(3) . . ?
Mn2 Mn3 Mn4 59.67(3) . . ?
O3 Mn4 O2 87.13(11) . . ?
O3 Mn4 O312 97.60(11) . . ?
O2 Mn4 O312 156.63(11) . . ?
O3 Mn4 N31 174.15(12) . . ?
O2 Mn4 N31 87.72(12) . . ?
O312 Mn4 N31 86.07(12) . . ?
O3 Mn4 N22 88.74(12) . . ?
O2 Mn4 N22 103.48(12) . . ?
O312 Mn4 N22 99.51(12) . . ?
N31 Mn4 N22 95.17(13) . . ?
O3 Mn4 Mn2 86.77(8) . . ?
O2 Mn4 Mn2 57.08(8) . . ?
O312 Mn4 Mn2 100.17(8) . . ?
N31 Mn4 Mn2 88.10(10) . . ?
N22 Mn4 Mn2 160.22(9) . . ?
O3 Mn4 Mn3 32.28(8) . . ?
O2 Mn4 Mn3 87.30(8) . . ?
O312 Mn4 Mn3 84.81(8) . . ?
N31 Mn4 Mn3 144.56(10) . . ?
N22 Mn4 Mn3 120.10(9) . . ?
Mn2 Mn4 Mn3 60.11(3) . . ?
O212 Mn5 O3 176.91(11) . . ?
O212 Mn5 N21 89.63(13) . . ?
O3 Mn5 N21 92.89(12) . . ?
O212 Mn5 N12 90.45(12) . . ?
O3 Mn5 N12 87.16(12) . . ?
N21 Mn5 N12 176.20(13) . . ?
O212 Mn5 O41A 96.7(6) . . ?
O3 Mn5 O41A 85.0(6) . . ?
N21 Mn5 O41A 91.7(6) . . ?
N12 Mn5 O41A 84.5(6) . . ?
O212 Mn5 O712 96.62(11) . . ?
O3 Mn5 O712 81.60(10) . . ?
N21 Mn5 O712 89.85(12) . . ?
N12 Mn5 O712 93.92(11) . . ?
O41A Mn5 O712 166.6(6) . . ?
O212 Mn5 O401 96.1(5) . . ?
O3 Mn5 O401 85.9(5) . . ?
N21 Mn5 O401 85.0(4) . . ?
N12 Mn5 O401 91.2(4) . . ?
O41A Mn5 O401 6.7(10) . . ?
O712 Mn5 O401 166.3(5) . . ?
O612 Mn6 O4 175.25(12) . . ?
O612 Mn6 N61 90.15(13) . . ?
O4 Mn6 N61 93.40(12) . . ?
O612 Mn6 N72 89.22(13) . . ?
O4 Mn6 N72 87.22(12) . . ?
N61 Mn6 N72 179.31(14) . . ?
O612 Mn6 O201 89.71(12) . . ?
O4 Mn6 O201 93.27(11) . . ?
N61 Mn6 O201 92.96(12) . . ?
N72 Mn6 O201 87.31(12) . . ?
O612 Mn6 O112 94.75(11) . . ?
O4 Mn6 O112 82.36(10) . . ?
N61 Mn6 O112 85.91(11) . . ?
N72 Mn6 O112 93.88(12) . . ?
O201 Mn6 O112 175.40(10) . . ?
O812 Mn7 O2 174.57(12) . . ?
O812 Mn7 N81 90.34(13) . . ?
O2 Mn7 N81 92.64(12) . . ?
O812 Mn7 N32 89.15(12) . . ?
O2 Mn7 N32 87.86(12) . . ?
N81 Mn7 N32 179.47(13) . . ?
O812 Mn7 O301 88.77(12) . . ?
O2 Mn7 O301 95.76(11) . . ?
N81 Mn7 O301 90.05(12) . . ?
N32 Mn7 O301 90.07(11) . . ?
O812 Mn7 O512 94.20(12) . . ?
O2 Mn7 O512 81.43(10) . . ?
N81 Mn7 O512 86.97(12) . . ?
N32 Mn7 O512 92.94(11) . . ?
O301 Mn7 O512 175.79(9) . . ?
O4 Mn8 O712 155.58(11) . . ?
O4 Mn8 O2 89.01(11) . . ?
O712 Mn8 O2 97.39(11) . . ?
O4 Mn8 N71 86.22(12) . . ?
O712 Mn8 N71 85.95(12) . . ?
O2 Mn8 N71 174.56(12) . . ?
O4 Mn8 N82 102.75(12) . . ?
O712 Mn8 N82 101.02(12) . . ?
O2 Mn8 N82 87.88(11) . . ?
N71 Mn8 N82 95.72(13) . . ?
O4 Mn8 Mn3 56.50(8) . . ?
O712 Mn8 Mn3 100.07(8) . . ?
O2 Mn8 Mn3 87.60(8) . . ?
N71 Mn8 Mn3 87.59(10) . . ?
N82 Mn8 Mn3 158.82(9) . . ?
O4 Mn8 Mn2 32.39(7) . . ?
O712 Mn8 Mn2 145.30(8) . . ?
O2 Mn8 Mn2 56.64(8) . . ?
N71 Mn8 Mn2 118.50(10) . . ?
N82 Mn8 Mn2 100.49(9) . . ?
Mn3 Mn8 Mn2 60.10(3) . . ?
Mn1 O1 Mn3 119.49(13) . . ?
Mn1 O1 Mn2 125.20(13) . . ?
Mn3 O1 Mn2 115.21(13) . . ?
Mn7 O2 Mn4 123.32(13) . . ?
Mn7 O2 Mn8 121.33(13) . . ?
Mn4 O2 Mn8 115.33(12) . . ?
Mn5 O3 Mn4 120.74(13) . . ?
Mn5 O3 Mn3 123.63(13) . . ?
Mn4 O3 Mn3 115.51(13) . . ?
Mn8 O4 Mn6 124.31(13) . . ?
Mn8 O4 Mn2 115.27(13) . . ?
Mn6 O4 Mn2 120.41(13) . . ?
C15 N11 N12 110.0(3) . . ?
C15 N11 Mn3 128.6(3) . . ?
N12 N11 Mn3 121.3(2) . . ?
C13 N12 N11 106.5(3) . . ?
C13 N12 Mn5 133.8(3) . . ?
N11 N12 Mn5 119.5(2) . . ?
N12 C13 C14 110.1(3) . . ?
N12 C13 H13A 124.9 . . ?
C14 C13 H13A 124.9 . . ?
C13 C14 C15 106.2(3) . . ?
C13 C14 H14A 126.9 . . ?
C15 C14 H14A 126.9 . . ?
N11 C15 C14 107.2(3) . . ?
N11 C15 C16 121.4(3) . . ?
C14 C15 C16 131.4(3) . . ?
C111 C16 C17 117.9(4) . . ?
C111 C16 C15 121.8(3) . . ?
C17 C16 C15 120.3(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C110 C19 C18 120.4(4) . . ?
C110 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C110 C111 120.4(4) . . ?
C19 C110 H11A 119.8 . . ?
C111 C110 H11A 119.8 . . ?
O112 C111 C110 118.0(4) . . ?
O112 C111 C16 121.8(3) . . ?
C110 C111 C16 120.2(4) . . ?
C111 O112 Mn3 125.9(2) . . ?
C111 O112 Mn6 113.8(2) . . ?
Mn3 O112 Mn6 105.88(11) . . ?
C25 N21 N22 109.5(3) . . ?
C25 N21 Mn5 130.0(3) . . ?
N22 N21 Mn5 120.4(2) . . ?
C23 N22 N21 106.5(3) . . ?
C23 N22 Mn4 137.1(3) . . ?
N21 N22 Mn4 116.2(2) . . ?
N22 C23 C24 111.4(4) . . ?
N22 C23 H23A 124.3 . . ?
C24 C23 H23A 124.3 . . ?
C23 C24 C25 104.5(4) . . ?
C23 C24 H24A 127.7 . . ?
C25 C24 H24A 127.7 . . ?
N21 C25 C24 108.1(4) . . ?
N21 C25 C26 121.8(3) . . ?
C24 C25 C26 130.1(4) . . ?
C27 C26 C211 118.3(4) . . ?
C27 C26 C25 120.4(4) . . ?
C211 C26 C25 121.3(4) . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C210 C29 C28 120.2(4) . . ?
C210 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C210 C211 120.8(4) . . ?
C29 C210 H21A 119.6 . . ?
C211 C210 H21A 119.6 . . ?
O212 C211 C210 116.5(4) . . ?
O212 C211 C26 124.4(4) . . ?
C210 C211 C26 119.1(4) . . ?
C211 O212 Mn5 132.7(2) . . ?
C35 N31 N32 109.0(3) . . ?
C35 N31 Mn4 129.6(3) . . ?
N32 N31 Mn4 121.3(2) . . ?
C33 N32 N31 107.1(3) . . ?
C33 N32 Mn7 133.6(3) . . ?
N31 N32 Mn7 119.0(2) . . ?
N32 C33 C34 110.2(3) . . ?
N32 C33 H33A 124.9 . . ?
C34 C33 H33A 124.9 . . ?
C33 C34 C35 105.2(3) . . ?
C33 C34 H34A 127.4 . . ?
C35 C34 H34A 127.4 . . ?
N31 C35 C34 108.5(3) . . ?
N31 C35 C36 121.2(3) . . ?
C34 C35 C36 130.3(4) . . ?
C311 C36 C37 118.7(4) . . ?
C311 C36 C35 120.6(3) . . ?
C37 C36 C35 120.7(4) . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C310 C39 C38 120.7(4) . . ?
C310 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C310 C311 120.8(4) . . ?
C39 C310 H31A 119.6 . . ?
C311 C310 H31A 119.6 . . ?
O312 C311 C310 118.5(3) . . ?
O312 C311 C36 122.3(3) . . ?
C310 C311 C36 119.1(4) . . ?
C311 O312 Mn4 125.7(2) . . ?
C311 O312 Mn1 114.8(2) . . ?
Mn4 O312 Mn1 107.54(11) . . ?
C45 N41 N42 109.8(3) . . ?
C45 N41 Mn1 130.4(3) . . ?
N42 N41 Mn1 119.8(2) . . ?
C43 N42 N41 106.4(3) . . ?
C43 N42 Mn3 137.4(3) . . ?
N41 N42 Mn3 116.1(2) . . ?
N42 C43 C44 110.8(4) . . ?
N42 C43 H43A 124.6 . . ?
C44 C43 H43A 124.6 . . ?
C43 C44 C45 105.7(3) . . ?
C43 C44 H44A 127.1 . . ?
C45 C44 H44A 127.1 . . ?
N41 C45 C44 107.3(3) . . ?
N41 C45 C46 121.6(3) . . ?
C44 C45 C46 131.1(4) . . ?
C47 C46 C411 118.1(4) . . ?
C47 C46 C45 120.4(4) . . ?
C411 C46 C45 121.5(3) . . ?
C48 C47 C46 122.4(4) . . ?
C48 C47 H47A 118.8 . . ?
C46 C47 H47A 118.8 . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48A 120.3 . . ?
C49 C48 H48A 120.3 . . ?
C48 C49 C410 120.0(4) . . ?
C48 C49 H49A 120.0 . . ?
C410 C49 H49A 120.0 . . ?
C49 C410 C411 120.9(4) . . ?
C49 C410 H41A 119.5 . . ?
C411 C410 H41A 119.5 . . ?
O412 C411 C46 124.3(3) . . ?
O412 C411 C410 116.6(4) . . ?
C46 C411 C410 119.2(4) . . ?
C411 O412 Mn1 132.7(2) . . ?
C55 N51 N52 109.0(3) . . ?
C55 N51 Mn2 129.0(3) . . ?
N52 N51 Mn2 121.9(2) . . ?
C53 N52 N51 107.5(3) . . ?
C53 N52 Mn1 132.6(3) . . ?
N51 N52 Mn1 119.8(2) . . ?
N52 C53 C54 109.8(3) . . ?
N52 C53 H53A 125.1 . . ?
C54 C53 H53A 125.1 . . ?
C53 C54 C55 105.5(3) . . ?
C53 C54 H54A 127.2 . . ?
C55 C54 H54A 127.2 . . ?
N51 C55 C54 108.2(3) . . ?
N51 C55 C56 121.1(3) . . ?
C54 C55 C56 130.7(3) . . ?
C57 C56 C511 119.2(4) . . ?
C57 C56 C55 119.6(3) . . ?
C511 C56 C55 121.1(3) . . ?
C58 C57 C56 121.0(4) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C510 C59 C58 120.3(4) . . ?
C510 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C59 C510 C511 120.8(4) . . ?
C59 C510 H51A 119.6 . . ?
C511 C510 H51A 119.6 . . ?
O512 C511 C510 118.7(4) . . ?
O512 C511 C56 122.3(3) . . ?
C510 C511 C56 119.0(4) . . ?
C511 O512 Mn2 125.5(2) . . ?
C511 O512 Mn7 115.3(2) . . ?
Mn2 O512 Mn7 106.66(12) . . ?
C65 N61 N62 110.2(3) . . ?
C65 N61 Mn6 129.1(3) . . ?
N62 N61 Mn6 120.5(2) . . ?
C63 N62 N61 106.3(3) . . ?
C63 N62 Mn2 137.7(3) . . ?
N61 N62 Mn2 116.0(2) . . ?
N62 C63 C64 110.9(4) . . ?
N62 C63 H63A 124.5 . . ?
C64 C63 H63A 124.5 . . ?
C63 C64 C65 105.4(4) . . ?
C63 C64 H64A 127.3 . . ?
C65 C64 H64A 127.3 . . ?
N61 C65 C64 107.3(4) . . ?
N61 C65 C66 122.1(4) . . ?
C64 C65 C66 130.7(4) . . ?
C67 C66 C611 118.4(4) . . ?
C67 C66 C65 119.8(4) . . ?
C611 C66 C65 121.8(4) . . ?
C68 C67 C66 122.6(5) . . ?
C68 C67 H67A 118.7 . . ?
C66 C67 H67A 118.7 . . ?
C69 C68 C67 119.0(4) . . ?
C69 C68 H68A 120.5 . . ?
C67 C68 H68A 120.5 . . ?
C68 C69 C610 120.4(4) . . ?
C68 C69 H69A 119.8 . . ?
C610 C69 H69A 119.8 . . ?
C69 C610 C611 121.3(4) . . ?
C69 C610 H61A 119.4 . . ?
C611 C610 H61A 119.4 . . ?
O612 C611 C66 124.1(4) . . ?
O612 C611 C610 117.5(4) . . ?
C66 C611 C610 118.4(4) . . ?
C611 O612 Mn6 131.8(3) . . ?
C75 N71 N72 108.9(3) . . ?
C75 N71 Mn8 128.2(3) . . ?
N72 N71 Mn8 122.7(2) . . ?
C73 N72 N71 108.3(3) . . ?
C73 N72 Mn6 132.8(3) . . ?
N71 N72 Mn6 118.2(2) . . ?
N72 C73 C74 109.4(3) . . ?
N72 C73 H73A 125.3 . . ?
C74 C73 H73A 125.3 . . ?
C73 C74 C75 105.6(3) . . ?
C73 C74 H74A 127.2 . . ?
C75 C74 H74A 127.2 . . ?
N71 C75 C74 107.8(3) . . ?
N71 C75 C76 121.2(3) . . ?
C74 C75 C76 131.0(3) . . ?
C77 C76 C711 118.8(4) . . ?
C77 C76 C75 120.8(3) . . ?
C711 C76 C75 120.3(3) . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77A 119.3 . . ?
C76 C77 H77A 119.3 . . ?
C77 C78 C79 119.0(4) . . ?
C77 C78 H78A 120.5 . . ?
C79 C78 H78A 120.5 . . ?
C710 C79 C78 120.8(4) . . ?
C710 C79 H79A 119.6 . . ?
C78 C79 H79A 119.6 . . ?
C79 C710 C711 120.3(4) . . ?
C79 C710 H71A 119.8 . . ?
C711 C710 H71A 119.8 . . ?
O712 C711 C710 119.0(3) . . ?
O712 C711 C76 121.6(3) . . ?
C710 C711 C76 119.4(4) . . ?
C711 O712 Mn8 123.9(2) . . ?
C711 O712 Mn5 119.7(2) . . ?
Mn8 O712 Mn5 107.03(11) . . ?
C85 N81 N82 109.1(3) . . ?
C85 N81 Mn7 129.8(3) . . ?
N82 N81 Mn7 121.0(2) . . ?
C83 N82 N81 107.3(3) . . ?
C83 N82 Mn8 136.1(3) . . ?
N81 N82 Mn8 116.2(2) . . ?
N82 C83 C84 110.3(4) . . ?
N82 C83 H83A 124.9 . . ?
C84 C83 H83A 124.9 . . ?
C83 C84 C85 105.1(4) . . ?
C83 C84 H84A 127.5 . . ?
C85 C84 H84A 127.5 . . ?
N81 C85 C84 108.3(3) . . ?
N81 C85 C86 121.0(4) . . ?
C84 C85 C86 130.7(4) . . ?
C87 C86 C811 118.3(4) . . ?
C87 C86 C85 119.9(4) . . ?
C811 C86 C85 121.8(4) . . ?
C88 C87 C86 122.0(4) . . ?
C88 C87 H87A 119.0 . . ?
C86 C87 H87A 119.0 . . ?
C87 C88 C89 119.7(4) . . ?
C87 C88 H88A 120.2 . . ?
C89 C88 H88A 120.2 . . ?
C88 C89 C810 119.9(4) . . ?
C88 C89 H89A 120.0 . . ?
C810 C89 H89A 120.0 . . ?
C89 C810 C811 121.6(4) . . ?
C89 C810 H81A 119.2 . . ?
C811 C810 H81A 119.2 . . ?
O812 C811 C810 117.2(4) . . ?
O812 C811 C86 124.3(4) . . ?
C810 C811 C86 118.4(4) . . ?
C811 O812 Mn7 131.4(2) . . ?
C102 O101 Mn1 125.3(3) . . ?
C102 O101 H10A 107.7 . . ?
Mn1 O101 H10A 107.8 . . ?
O101 C102 C103 109.7(4) . . ?
O101 C102 H10B 109.7 . . ?
C103 C102 H10B 109.7 . . ?
O101 C102 H10C 109.7 . . ?
C103 C102 H10C 109.7 . . ?
H10B C102 H10C 108.2 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C202 O201 Mn6 128.1(3) . . ?
C202 O201 H20A 120.2 . . ?
Mn6 O201 H20A 79.2 . . ?
O201 C202 C203 111.9(4) . . ?
O201 C202 H20B 109.2 . . ?
C203 C202 H20B 109.2 . . ?
O201 C202 H20C 109.2 . . ?
C203 C202 H20C 109.2 . . ?
H20B C202 H20C 107.9 . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C302 O301 Mn7 118.2(2) . . ?
C302 O301 H30A 93.1 . . ?
Mn7 O301 H30A 113.5 . . ?
O301 C302 C303 111.5(3) . . ?
O301 C302 H30B 109.3 . . ?
C303 C302 H30B 109.3 . . ?
O301 C302 H30C 109.3 . . ?
C303 C302 H30C 109.3 . . ?
H30B C302 H30C 108.0 . . ?
C302 C303 H30D 109.5 . . ?
C302 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C302 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
C402 O401 Mn5 122.2(13) . . ?
C402 O401 H40A 109.5 . . ?
Mn5 O401 H40A 101.5 . . ?
O401 C402 C403 111.6(12) . . ?
O401 C402 H40B 109.3 . . ?
C403 C402 H40B 109.3 . . ?
O401 C402 H40C 109.3 . . ?
C403 C402 H40C 109.3 . . ?
H40B C402 H40C 108.0 . . ?
C42A O41A Mn5 128.3(16) . . ?
C42A O41A H41 109.5 . . ?
Mn5 O41A H41 121.8 . . ?
O41A C42A C43A 113.1(17) . . ?
O41A C42A H42G 109.0 . . ?
C43A C42A H42G 109.0 . . ?
O41A C42A H42H 109.0 . . ?
C43A C42A H42H 109.0 . . ?
H42G C42A H42H 107.8 . . ?
C42A C43A H43O 109.5 . . ?
C42A C43A H43P 109.5 . . ?
H43O C43A H43P 109.5 . . ?
C42A C43A H43Q 109.5 . . ?
H43O C43A H43Q 109.5 . . ?
H43P C43A H43Q 109.5 . . ?
C502 O501 H50A 109.5 . . ?
O501 C502 C503 112.0(6) . . ?
O501 C502 H50B 109.2 . . ?
C503 C502 H50B 109.2 . . ?
O501 C502 H50C 109.2 . . ?
C503 C502 H50C 109.2 . . ?
H50B C502 H50C 107.9 . . ?
C502 C503 H50D 109.5 . . ?
C502 C503 H50E 109.5 . . ?
H50D C503 H50E 109.5 . . ?
C502 C503 H50F 109.5 . . ?
H50D C503 H50F 109.5 . . ?
H50E C503 H50F 109.5 . . ?
C602 O601 H60A 109.5 . . ?
O601 C602 C603 111.8(5) . . ?
O601 C602 H60B 109.3 . . ?
C603 C602 H60B 109.3 . . ?
O601 C602 H60C 109.3 . . ?
C603 C602 H60C 109.3 . . ?
H60B C602 H60C 107.9 . . ?
C602 C603 H60D 109.5 . . ?
C602 C603 H60E 109.5 . . ?
H60D C603 H60E 109.5 . . ?
C602 C603 H60F 109.5 . . ?
H60D C603 H60F 109.5 . . ?
H60E C603 H60F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.098