Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Sandra Signorella'
'Veronica Daier'
'Manuel Gonzalez Sierra'
'Diego Moreno'
'Claudia Palopoli'
'Sergiu Shova'
'Jean-pierre Tuchagues'
'Laure Vendier'

_publ_contact_author_name        'Sandra Signorella'
_publ_contact_author_address     
;
Departmento de Quimica
Facultad de Ciencias Bioquimicas y Farmaceuticas
Suipacha 531
Rosario
Santa Fe
S2002LRK
ARGENTINA
;

_publ_contact_author_email       SIGNOREL@INFOVIA.COM.AR

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Synthesis, structure and catalase-like activity of
dimanganese(III) complexes of 1,5-bis(X-salicylidenamino)pentan-3-ol
(X = 3- and 5-methyl). Influence of phenyl-ring substituents on catalytic
activity
;

_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla,
M.C.,
Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27,
435.

Sheldrick, G. M. (1997). SHELXL97. Program for the refinement
of Crystal Structures. University of Gottingen, Germany.

Stoe, IPDS Manual. Version 2.75. Stoe & Cie, Darmstadt,1996,
Germany.

Stoe, X-RED, Data Reduction for STADI4 and IPDS,
Revision 1.08. Stoe & Cie, Darmstadt, 1996, Germany.

MULTI SCAN - c.f. r.h. blessing, acta cryst. (1995), a51, 33-38

WINGX - 1.63 Integrated System
of Windows Programs
for the Solution, Refinement and Analysis
of Single Crystal X-Ray Diffraction Data.
Farrugia, L. J. Appl. Crystallogr., 1999, 32, 837.

ORTEP3 for Windows, Farrugia, L. J. J. Appl. Crystallogr. 1997, 30,
565.;
;

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 613016'
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION
#
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C24 H31 Br Mn2 N2 O7, C H4 O'
_chemical_formula_sum            'C25 H35 Br Mn2 N2 O8'
_chemical_formula_weight         681.34
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION
#
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a 2'
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_Int_Tables_number      32
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   30.521(6)
_cell_length_b                   24.201(5)
_cell_length_c                   7.8040(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5764(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      26.05
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION
#
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION
#
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  0.8420

#----------------------------------------------------------------------------#
# DATA COLLECTION
#
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_standards_number         200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  4
_diffrn_standards_decay_%        0.1
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_number            32775
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             11123
_reflns_number_gt                6749
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED
#
#----------------------------------------------------------------------------#

_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION
#
#----------------------------------------------------------------------------#

_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^)+(0.0399P)^2^+0.0000P] 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_number_reflns         11123
_refine_ls_number_parameters     709
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(9)
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.9555(2) 0.9640(3) 0.7880(9) 0.0315(17) Uani 1 1 d . . .
H1A H 0.9639 0.9722 0.9039 0.047 Uiso 1 1 calc R . .
H1B H 0.9551 0.9975 0.7222 0.047 Uiso 1 1 calc R . .
H1C H 0.9762 0.9387 0.7388 0.047 Uiso 1 1 calc R . .
C2 C 0.9213(2) 0.9216(3) 1.1893(8) 0.0289(16) Uani 1 1 d . . .
C3 C 0.9468(2) 0.9268(3) 1.3519(10) 0.0416(18) Uani 1 1 d . . .
H3A H 0.9599 0.8919 1.3795 0.062 Uiso 1 1 calc R . .
H3B H 0.9275 0.9378 1.443 0.062 Uiso 1 1 calc R . .
H3C H 0.9693 0.9542 1.3378 0.062 Uiso 1 1 calc R . .
C4 C 0.7831(2) 0.9621(3) 1.1292(10) 0.0361(18) Uani 1 1 d . . .
H4A H 0.7548 0.9786 1.1532 0.043 Uiso 1 1 calc R . .
H4B H 0.7986 0.9583 1.2369 0.043 Uiso 1 1 calc R . .
C5 C 0.77626(19) 0.9048(2) 1.0504(10) 0.0306(16) Uani 1 1 d . . .
H5A H 0.7547 0.8848 1.1174 0.037 Uiso 1 1 calc R . .
H5B H 0.7649 0.9089 0.9351 0.037 Uiso 1 1 calc R . .
C6 C 0.81857(19) 0.8718(2) 1.0445(10) 0.0268(14) Uani 1 1 d . . .
H6 H 0.8332 0.8744 1.1559 0.032 Uiso 1 1 calc R . .
C7 C 0.8110(2) 0.8115(2) 1.0011(11) 0.0343(18) Uani 1 1 d . . .
H7A H 0.8027 0.8085 0.8815 0.041 Uiso 1 1 calc R . .
H7B H 0.7869 0.7976 1.0697 0.041 Uiso 1 1 calc R . .
C8 C 0.8513(2) 0.7759(2) 1.0328(11) 0.0305(14) Uani 1 1 d . . .
H8A H 0.8621 0.7831 1.1477 0.037 Uiso 1 1 calc R . .
H8B H 0.8428 0.7373 1.0273 0.037 Uiso 1 1 calc R . .
C9 C 0.7923(2) 1.0484(2) 0.9918(9) 0.0308(17) Uani 1 1 d . . .
H9 H 0.7645 1.0556 1.0351 0.037 Uiso 1 1 calc R . .
C10 C 0.8145(2) 1.0927(2) 0.9055(9) 0.0302(15) Uani 1 1 d . . .
C11 C 0.7907(2) 1.1425(3) 0.8803(9) 0.0349(17) Uani 1 1 d . . .
H11 H 0.7613 1.1438 0.9102 0.042 Uiso 1 1 calc R . .
C12 C 0.8102(3) 1.1889(3) 0.8129(10) 0.0396(19) Uani 1 1 d . . .
C13 C 0.7845(3) 1.2423(3) 0.7925(12) 0.060(3) Uani 1 1 d . . .
H13A H 0.7542 1.234 0.7733 0.089 Uiso 1 1 calc R . .
H13B H 0.7959 1.2627 0.6967 0.089 Uiso 1 1 calc R . .
H13C H 0.7874 1.2641 0.8948 0.089 Uiso 1 1 calc R . .
C14 C 0.8545(3) 1.1857(3) 0.7698(10) 0.043(2) Uani 1 1 d . . .
H14 H 0.8682 1.2166 0.7237 0.051 Uiso 1 1 calc R . .
C15 C 0.8787(2) 1.1375(3) 0.7940(10) 0.0384(19) Uani 1 1 d . . .
H15 H 0.9084 1.1369 0.767 0.046 Uiso 1 1 calc R . .
C16 C 0.8583(2) 1.0898(2) 0.8591(9) 0.0283(15) Uani 1 1 d . . .
C17 C 0.9097(2) 0.7425(2) 0.8612(9) 0.0292(16) Uani 1 1 d . . .
H17 H 0.8994 0.7084 0.8982 0.035 Uiso 1 1 calc R . .
C18 C 0.9481(2) 0.7423(3) 0.7587(9) 0.0252(15) Uani 1 1 d . . .
C19 C 0.9663(2) 0.6910(3) 0.7155(9) 0.0333(17) Uani 1 1 d . . .
H19 H 0.9512 0.6589 0.7446 0.04 Uiso 1 1 calc R . .
C20 C 1.0064(2) 0.6868(3) 0.6297(9) 0.0320(17) Uani 1 1 d . . .
C21 C 1.0259(3) 0.6312(3) 0.5884(10) 0.046(2) Uani 1 1 d . . .
H21A H 1.0335 0.6125 0.6929 0.069 Uiso 1 1 calc R . .
H21B H 1.0518 0.636 0.5201 0.069 Uiso 1 1 calc R . .
H21C H 1.005 0.6095 0.5261 0.069 Uiso 1 1 calc R . .
C22 C 1.0270(2) 0.7361(3) 0.5869(9) 0.0358(18) Uani 1 1 d . . .
H22 H 1.0537 0.7344 0.5296 0.043 Uiso 1 1 calc R . .
C23 C 1.0099(2) 0.7877(3) 0.6251(9) 0.0320(17) Uani 1 1 d . . .
H23 H 1.025 0.8194 0.5931 0.038 Uiso 1 1 calc R . .
C24 C 0.9703(2) 0.7920(3) 0.7109(9) 0.0253(16) Uani 1 1 d . . .
C25 C 0.9460(2) 0.4859(3) 0.2765(9) 0.0300(15) Uani 1 1 d . . .
H25A H 0.9579 0.4858 0.3904 0.045 Uiso 1 1 calc R . .
H25B H 0.965 0.5065 0.2021 0.045 Uiso 1 1 calc R . .
H25C H 0.9437 0.4486 0.2357 0.045 Uiso 1 1 calc R . .
C26 C 0.9149(2) 0.5297(3) 0.6862(9) 0.0307(16) Uani 1 1 d . . .
C27 C 0.9386(2) 0.5254(3) 0.8502(10) 0.0418(18) Uani 1 1 d . . .
H27A H 0.966 0.5448 0.8418 0.063 Uiso 1 1 calc R . .
H27B H 0.9441 0.4872 0.8758 0.063 Uiso 1 1 calc R . .
H27C H 0.9212 0.5414 0.9398 0.063 Uiso 1 1 calc R . .
C28 C 0.8482(2) 0.6744(2) 0.5417(11) 0.0368(17) Uani 1 1 d . . .
H28A H 0.8407 0.7133 0.5425 0.044 Uiso 1 1 calc R . .
H28B H 0.8595 0.665 0.6543 0.044 Uiso 1 1 calc R . .
C29 C 0.8071(2) 0.6410(3) 0.5083(11) 0.0373(17) Uani 1 1 d . . .
H29A H 0.799 0.645 0.3888 0.045 Uiso 1 1 calc R . .
H29B H 0.7834 0.6558 0.5772 0.045 Uiso 1 1 calc R . .
C30 C 0.8124(2) 0.5792(3) 0.5489(10) 0.0324(16) Uani 1 1 d . . .
H30 H 0.8273 0.5752 0.6595 0.039 Uiso 1 1 calc R . .
C31 C 0.7698(2) 0.5490(3) 0.5550(10) 0.0354(17) Uani 1 1 d . . .
H31A H 0.7577 0.5468 0.4403 0.042 Uiso 1 1 calc R . .
H31B H 0.7493 0.5696 0.6256 0.042 Uiso 1 1 calc R . .
C32 C 0.7750(2) 0.4907(3) 0.6276(10) 0.0402(19) Uani 1 1 d . . .
H32A H 0.7902 0.4929 0.7366 0.048 Uiso 1 1 calc R . .
H32B H 0.7462 0.4752 0.6488 0.048 Uiso 1 1 calc R . .
C33 C 0.9059(2) 0.7070(3) 0.3676(8) 0.0290(16) Uani 1 1 d . . .
H33 H 0.8965 0.7413 0.4067 0.035 Uiso 1 1 calc R . .
C34 C 0.9443(2) 0.7066(3) 0.2629(8) 0.0253(15) Uani 1 1 d . . .
C35 C 0.9656(2) 0.7572(3) 0.2273(10) 0.0353(18) Uani 1 1 d . . .
H35 H 0.9528 0.7898 0.2659 0.042 Uiso 1 1 calc R . .
C36 C 1.0046(2) 0.7607(3) 0.1381(9) 0.0331(18) Uani 1 1 d . . .
C37 C 1.0275(3) 0.8149(3) 0.1065(11) 0.045(2) Uani 1 1 d . . .
H37A H 1.0083 0.8392 0.0447 0.067 Uiso 1 1 calc R . .
H37B H 1.0535 0.8086 0.0404 0.067 Uiso 1 1 calc R . .
H37C H 1.0352 0.8314 0.2141 0.067 Uiso 1 1 calc R . .
C38 C 1.0224(2) 0.7107(3) 0.0786(9) 0.0367(18) Uani 1 1 d . . .
H38 H 1.0482 0.7117 0.0151 0.044 Uiso 1 1 calc R . .
C39 C 1.0028(2) 0.6598(3) 0.1114(9) 0.0300(16) Uani 1 1 d . . .
H39 H 1.0156 0.6274 0.071 0.036 Uiso 1 1 calc R . .
C40 C 0.9644(2) 0.6578(3) 0.2045(9) 0.0305(16) Uani 1 1 d . . .
C41 C 0.7838(2) 0.4043(3) 0.4890(9) 0.0348(18) Uani 1 1 d . . .
H41 H 0.756 0.3971 0.5331 0.042 Uiso 1 1 calc R . .
C42 C 0.8051(2) 0.3600(3) 0.4006(9) 0.0299(15) Uani 1 1 d . . .
C43 C 0.7825(2) 0.3100(3) 0.3757(9) 0.0401(19) Uani 1 1 d . . .
H43 H 0.7531 0.3081 0.4067 0.048 Uiso 1 1 calc R . .
C44 C 0.8019(3) 0.2638(3) 0.3078(11) 0.049(2) Uani 1 1 d . . .
C45 C 0.7765(3) 0.2102(4) 0.2878(12) 0.068(3) Uani 1 1 d . . .
H45A H 0.7867 0.191 0.1877 0.102 Uiso 1 1 calc R . .
H45B H 0.7459 0.2182 0.276 0.102 Uiso 1 1 calc R . .
H45C H 0.781 0.1875 0.3871 0.102 Uiso 1 1 calc R . .
C46 C 0.8463(3) 0.2667(3) 0.2669(10) 0.046(2) Uani 1 1 d . . .
H46 H 0.8604 0.2355 0.2247 0.055 Uiso 1 1 calc R . .
C47 C 0.8698(3) 0.3153(3) 0.2876(10) 0.0377(19) Uani 1 1 d . . .
H47 H 0.8992 0.3164 0.2565 0.045 Uiso 1 1 calc R . .
C48 C 0.8501(2) 0.3621(2) 0.3541(9) 0.0280(15) Uani 1 1 d . . .
C49 C 0.8810(5) 1.0879(4) 1.3475(16) 0.123(6) Uani 1 1 d . . .
H49A H 0.8629 1.1144 1.4053 0.184 Uiso 1 1 calc R . .
H49B H 0.8796 1.0941 1.2262 0.184 Uiso 1 1 calc R . .
H49C H 0.9107 1.0918 1.3859 0.184 Uiso 1 1 calc R . .
O51 O 0.8621(3) 0.4193(2) 0.8942(9) 0.103(3) Uani 1 1 d . . .
H51 H 0.8716 0.4372 0.8132 0.154 Uiso 1 1 calc R . .
N1 N 0.80814(16) 0.99911(19) 1.0142(8) 0.0277(12) Uani 1 1 d . . .
N2 N 0.88740(16) 0.7858(2) 0.9085(7) 0.0250(11) Uani 1 1 d . . .
N3 N 0.88289(17) 0.6650(2) 0.4137(7) 0.0293(12) Uani 1 1 d . . .
N4 N 0.79936(16) 0.4534(2) 0.5134(8) 0.0295(12) Uani 1 1 d . . .
O1 O 0.83122(16) 0.97281(19) 0.6390(6) 0.0341(11) Uani 1 1 d D . .
H1O1 H 0.834(2) 0.9406(11) 0.599(8) 0.041 Uiso 1 1 d D . .
H2O1 H 0.841(2) 0.9955(17) 0.572(7) 0.041 Uiso 1 1 d D . .
O2 O 0.91255(14) 0.93953(16) 0.7870(6) 0.0248(10) Uani 1 1 d . . .
O3 O 0.84679(13) 0.89554(15) 0.9137(6) 0.0247(9) Uani 1 1 d . . .
O4 O 0.89630(16) 0.96196(18) 1.1497(6) 0.0330(11) Uani 1 1 d . . .
O5 O 0.92645(15) 0.87920(17) 1.0979(6) 0.0312(11) Uani 1 1 d . . .
O6 O 0.95483(15) 0.84147(19) 0.7490(6) 0.0336(12) Uani 1 1 d . . .
O7 O 0.88285(13) 1.04473(16) 0.8778(6) 0.0328(12) Uani 1 1 d . . .
O8 O 0.82202(16) 0.4796(2) 0.1375(7) 0.0373(12) Uani 1 1 d D . .
H1O8 H 0.824(2) 0.5129(9) 0.114(8) 0.045 Uiso 1 1 d D . .
H2O8 H 0.834(2) 0.4596(19) 0.067(7) 0.045 Uiso 1 1 d D . .
O9 O 0.90319(13) 0.51111(17) 0.2786(6) 0.0251(10) Uani 1 1 d . . .
O10 O 0.83980(13) 0.55656(16) 0.4156(6) 0.0271(10) Uani 1 1 d . . .
O11 O 0.92040(15) 0.57110(18) 0.5912(6) 0.0325(11) Uani 1 1 d . . .
O12 O 0.88888(16) 0.48911(18) 0.6472(6) 0.0317(11) Uani 1 1 d . . .
O13 O 0.94735(14) 0.60750(18) 0.2384(6) 0.0313(11) Uani 1 1 d . . .
O14 O 0.87407(13) 0.40782(17) 0.3764(6) 0.0328(12) Uani 1 1 d . . .
O50 O 0.8663(2) 1.0350(2) 1.3839(8) 0.0726(19) Uani 1 1 d . . .
H50 H 0.8766 1.0132 1.3144 0.109 Uiso 1 1 calc R . .
C50 C 0.8624(4) 0.3664(3) 0.8550(13) 0.076(3) Uani 1 1 d . . .
H50A H 0.8452 0.3463 0.9369 0.115 Uiso 1 1 calc R . .
H50B H 0.892 0.3529 0.857 0.115 Uiso 1 1 calc R . .
H50C H 0.8503 0.3613 0.7426 0.115 Uiso 1 1 calc R . .
Mn1 Mn 0.86337(3) 0.97240(4) 0.90472(14) 0.0249(2) Uani 1 1 d . . .
Mn2 Mn 0.90170(3) 0.86284(4) 0.84096(14) 0.0259(2) Uani 1 1 d . . .
Mn3 Mn 0.85498(3) 0.47977(4) 0.40310(14) 0.0259(2) Uani 1 1 d . . .
Mn4 Mn 0.89460(3) 0.58809(4) 0.33668(14) 0.0266(2) Uani 1 1 d . . .
Br1 Br 0.85096(2) 0.84311(2) 0.52527(11) 0.03818(17) Uani 1 1 d . . .
Br2 Br 0.84256(2) 0.61106(3) 0.02854(11) 0.03930(18) Uani 1 1 d . . .

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
C1 0.016(3) 0.038(4) 0.040(5) -0.004(3) 0.001(3) -0.007(3)
C2 0.028(4) 0.038(4) 0.020(4) -0.001(3) 0.003(3) -0.009(3)
C3 0.039(4) 0.051(4) 0.034(4) -0.003(4) -0.010(4) 0.000(3)
C4 0.034(4) 0.036(4) 0.038(5) 0.005(3) 0.012(3) 0.006(3)
C5 0.022(3) 0.037(3) 0.033(4) 0.009(3) 0.006(3) -0.004(3)
C6 0.021(3) 0.033(3) 0.027(4) 0.006(3) 0.009(3) -0.001(2)
C7 0.028(4) 0.029(3) 0.046(5) 0.001(3) 0.012(4) -0.008(3)
C8 0.031(4) 0.028(3) 0.033(4) -0.001(4) 0.012(4) 0.001(3)
C9 0.028(4) 0.033(4) 0.031(5) -0.003(3) -0.001(3) 0.002(3)
C10 0.042(4) 0.024(3) 0.025(4) -0.003(3) -0.001(4) 0.002(3)
C11 0.037(4) 0.034(4) 0.033(5) -0.006(3) 0.003(3) 0.014(3)
C12 0.053(5) 0.028(4) 0.038(5) -0.003(3) -0.002(4) 0.009(3)
C13 0.092(7) 0.030(4) 0.056(6) 0.010(4) -0.002(5) 0.019(4)
C14 0.055(5) 0.033(4) 0.040(5) -0.002(3) 0.002(4) 0.001(3)
C15 0.043(4) 0.025(3) 0.047(5) 0.000(3) 0.003(4) -0.007(3)
C16 0.032(4) 0.029(3) 0.024(4) -0.005(3) -0.001(3) -0.001(3)
C17 0.033(4) 0.025(3) 0.030(4) 0.001(3) -0.004(3) 0.003(3)
C18 0.021(3) 0.027(3) 0.028(4) -0.005(3) -0.001(3) 0.001(3)
C19 0.040(5) 0.029(4) 0.031(4) 0.001(3) -0.008(3) 0.001(3)
C20 0.032(4) 0.036(4) 0.028(4) -0.008(3) -0.004(3) 0.005(3)
C21 0.049(5) 0.048(5) 0.041(5) -0.012(4) 0.003(4) 0.008(4)
C22 0.029(4) 0.045(4) 0.034(5) -0.006(3) -0.001(3) 0.003(3)
C23 0.026(4) 0.041(4) 0.030(4) -0.005(3) 0.003(3) 0.000(3)
C24 0.021(4) 0.027(4) 0.028(4) -0.006(3) -0.002(3) 0.001(3)
C25 0.021(3) 0.039(4) 0.030(4) 0.001(3) 0.001(3) 0.003(3)
C26 0.029(4) 0.042(4) 0.021(4) -0.003(3) -0.003(3) 0.000(3)
C27 0.041(4) 0.046(4) 0.038(5) 0.002(4) -0.007(4) 0.003(3)
C28 0.044(4) 0.032(3) 0.035(4) 0.003(4) 0.015(4) 0.002(3)
C29 0.035(4) 0.046(4) 0.031(4) -0.003(4) 0.007(4) 0.013(3)
C30 0.032(4) 0.044(4) 0.022(4) -0.004(3) 0.004(3) 0.008(3)
C31 0.021(4) 0.048(4) 0.037(5) -0.010(4) 0.012(3) 0.004(3)
C32 0.036(4) 0.052(5) 0.033(5) -0.005(4) 0.017(4) -0.004(3)
C33 0.033(4) 0.038(4) 0.016(4) -0.005(3) -0.006(3) 0.010(3)
C34 0.033(4) 0.025(3) 0.018(4) 0.001(3) -0.007(3) 0.003(3)
C35 0.037(4) 0.038(4) 0.031(4) 0.002(3) -0.005(4) -0.001(3)
C36 0.032(4) 0.035(4) 0.032(5) 0.005(3) -0.009(3) -0.008(3)
C37 0.038(5) 0.042(4) 0.054(6) 0.003(4) -0.007(4) -0.012(3)
C38 0.042(5) 0.040(4) 0.028(5) 0.003(3) -0.006(3) -0.002(3)
C39 0.026(4) 0.034(4) 0.031(4) 0.008(3) -0.001(3) -0.004(3)
C40 0.025(4) 0.037(4) 0.030(4) 0.007(3) -0.007(3) 0.001(3)
C41 0.025(4) 0.048(4) 0.032(5) 0.005(3) -0.004(3) -0.010(3)
C42 0.026(3) 0.038(4) 0.026(4) 0.006(3) -0.002(3) -0.008(3)
C43 0.036(4) 0.054(4) 0.030(5) 0.000(4) -0.002(3) -0.018(3)
C44 0.063(6) 0.048(5) 0.037(5) -0.005(4) 0.013(4) -0.019(4)
C45 0.093(8) 0.060(6) 0.050(6) -0.009(5) 0.013(5) -0.047(5)
C46 0.061(6) 0.038(4) 0.038(5) -0.001(3) 0.016(4) -0.010(4)
C47 0.043(4) 0.029(4) 0.041(5) -0.001(3) 0.011(4) -0.004(3)
C48 0.026(3) 0.029(3) 0.029(4) 0.004(3) -0.003(3) -0.002(3)
C49 0.253(17) 0.047(6) 0.069(8) -0.021(6) 0.016(10) -0.033(7)
O51 0.206(9) 0.039(3) 0.063(5) -0.005(3) 0.067(6) -0.022(4)
N1 0.025(3) 0.029(3) 0.029(3) 0.001(3) 0.002(3) -0.006(2)
N2 0.025(3) 0.031(3) 0.019(3) -0.001(2) 0.004(3) 0.001(2)
N3 0.035(3) 0.030(3) 0.024(3) 0.000(3) 0.003(3) 0.002(2)
N4 0.018(3) 0.043(3) 0.027(3) -0.003(3) -0.003(3) 0.002(2)
O1 0.031(3) 0.038(3) 0.033(3) 0.000(2) 0.001(2) 0.002(2)
O2 0.020(2) 0.027(2) 0.027(3) -0.0013(19) 0.0022(19) -0.0074(18)
O3 0.021(2) 0.031(2) 0.023(2) 0.002(2) 0.005(2) -0.0047(17)
O4 0.035(3) 0.032(3) 0.032(3) -0.005(2) -0.006(2) 0.001(2)
O5 0.035(3) 0.032(2) 0.027(3) -0.001(2) 0.000(2) 0.005(2)
O6 0.030(3) 0.029(3) 0.042(3) -0.002(2) 0.007(2) -0.005(2)
O7 0.026(2) 0.028(2) 0.044(3) 0.000(2) 0.003(2) -0.0003(17)
O8 0.032(3) 0.047(3) 0.033(3) -0.003(2) -0.004(2) -0.005(2)
O9 0.015(2) 0.031(2) 0.028(3) -0.0005(19) 0.0026(19) 0.0036(17)
O10 0.023(2) 0.035(2) 0.024(2) -0.005(2) 0.004(2) 0.0078(18)
O11 0.034(3) 0.038(3) 0.025(3) 0.005(2) -0.005(2) -0.003(2)
O12 0.036(3) 0.036(3) 0.024(3) 0.005(2) -0.002(2) -0.001(2)
O13 0.027(3) 0.028(3) 0.039(3) 0.001(2) 0.005(2) 0.003(2)
O14 0.023(2) 0.034(2) 0.041(4) 0.000(2) 0.003(2) -0.0042(18)
O50 0.118(5) 0.042(3) 0.058(5) -0.003(3) 0.033(4) -0.003(3)
C50 0.122(9) 0.050(5) 0.057(7) 0.007(5) 0.024(6) -0.006(5)
Mn1 0.0234(5) 0.0256(5) 0.0257(5) -0.0009(5) 0.0015(5) -0.0020(4)
Mn2 0.0253(5) 0.0253(5) 0.0272(6) -0.0005(5) 0.0029(5) -0.0019(4)
Mn3 0.0198(5) 0.0321(5) 0.0258(6) 0.0004(5) 0.0005(5) 0.0008(4)
Mn4 0.0268(5) 0.0278(5) 0.0252(6) 0.0003(5) 0.0028(5) 0.0041(4)
Br1 0.0528(4) 0.0339(3) 0.0278(4) -0.0029(4) -0.0020(4) -0.0026(3)
Br2 0.0523(5) 0.0381(3) 0.0275(4) 0.0020(4) -0.0028(4) 0.0058(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY
#
#----------------------------------------------------------------------------#

_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
C1 O2 1.439(7) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 O5 1.259(8) . ?
C2 O4 1.278(8) . ?
C2 C3 1.494(10) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 N1 1.481(9) . ?
C4 C5 1.529(9) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.519(8) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 O3 1.453(7) . ?
C6 C7 1.516(8) . ?
C6 H6 0.98 . ?
C7 C8 1.521(9) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 N2 1.488(8) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N1 1.299(8) . ?
C9 C10 1.434(9) . ?
C9 H9 0.93 . ?
C10 C16 1.388(9) . ?
C10 C11 1.421(8) . ?
C11 C12 1.373(10) . ?
C11 H11 0.93 . ?
C12 C14 1.395(11) . ?
C12 C13 1.521(10) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.394(10) . ?
C14 H14 0.93 . ?
C15 C16 1.407(9) . ?
C15 H15 0.93 . ?
C16 O7 1.330(7) . ?
C17 N2 1.302(7) . ?
C17 C18 1.420(9) . ?
C17 H17 0.93 . ?
C18 C19 1.401(9) . ?
C18 C24 1.429(9) . ?
C19 C20 1.401(10) . ?
C19 H19 0.93 . ?
C20 C22 1.390(10) . ?
C20 C21 1.507(9) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.385(9) . ?
C22 H22 0.93 . ?
C23 C24 1.386(9) . ?
C23 H23 0.93 . ?
C24 O6 1.322(8) . ?
C25 O9 1.443(7) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O11 1.258(8) . ?
C26 O12 1.299(8) . ?
C26 C27 1.474(10) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 N3 1.473(9) . ?
C28 C29 1.515(9) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.536(9) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 O10 1.443(8) . ?
C30 C31 1.493(9) . ?
C30 H30 0.98 . ?
C31 C32 1.530(9) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 N4 1.470(9) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 N3 1.286(8) . ?
C33 C34 1.430(9) . ?
C33 H33 0.93 . ?
C34 C40 1.406(9) . ?
C34 C35 1.414(10) . ?
C35 C36 1.379(10) . ?
C35 H35 0.93 . ?
C36 C38 1.405(10) . ?
C36 C37 1.507(9) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 C39 1.393(9) . ?
C38 H38 0.93 . ?
C39 C40 1.382(9) . ?
C39 H39 0.93 . ?
C40 O13 1.350(8) . ?
C41 N4 1.293(8) . ?
C41 C42 1.432(9) . ?
C41 H41 0.93 . ?
C42 C43 1.407(9) . ?
C42 C48 1.420(9) . ?
C43 C44 1.371(11) . ?
C43 H43 0.93 . ?
C44 C46 1.394(11) . ?
C44 C45 1.518(10) . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 C47 1.387(10) . ?
C46 H46 0.93 . ?
C47 C48 1.385(9) . ?
C47 H47 0.93 . ?
C48 O14 1.338(7) . ?
C49 O50 1.385(10) . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
O51 C50 1.315(9) . ?
O51 H51 0.82 . ?
N1 Mn1 1.997(5) . ?
N2 Mn2 1.987(5) . ?
N3 Mn4 1.988(5) . ?
N4 Mn3 2.008(5) . ?
O1 Mn1 2.294(5) . ?
O1 H1O1 0.844(19) . ?
O1 H2O1 0.82(2) . ?
O2 Mn1 1.931(4) . ?
O2 Mn2 1.932(4) . ?
O3 Mn1 1.929(4) . ?
O3 Mn2 1.938(4) . ?
O4 Mn1 2.175(5) . ?
O5 Mn2 2.179(5) . ?
O6 Mn2 1.847(5) . ?
O7 Mn1 1.860(4) . ?
O8 Mn3 2.304(5) . ?
O8 H1O8 0.830(19) . ?
O8 H2O8 0.82(2) . ?
O9 Mn3 1.920(4) . ?
O9 Mn4 1.935(4) . ?
O10 Mn3 1.918(4) . ?
O10 Mn4 1.939(4) . ?
O11 Mn4 2.176(5) . ?
O12 Mn3 2.180(5) . ?
O13 Mn4 1.844(4) . ?
O14 Mn3 1.848(4) . ?
O50 H50 0.82 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
Mn1 Mn2 2.9403(14) . ?
Mn2 Br1 2.9488(14) . ?
Mn3 Mn4 2.9332(14) . ?
Mn4 Br2 2.9352(14) . ?

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
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C2 O4 124.1(6) . . ?
O5 C2 C3 119.1(6) . . ?
O4 C2 C3 116.8(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 112.0(6) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 111.9(5) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O3 C6 C7 108.3(5) . . ?
O3 C6 C5 108.5(5) . . ?
C7 C6 C5 112.6(5) . . ?
O3 C6 H6 109.1 . . ?
C7 C6 H6 109.1 . . ?
C5 C6 H6 109.1 . . ?
C6 C7 C8 112.8(5) . . ?
C6 C7 H7A 109 . . ?
C8 C7 H7A 109 . . ?
C6 C7 H7B 109 . . ?
C8 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C7 113.7(6) . . ?
N2 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 125.1(6) . . ?
N1 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
C16 C10 C11 119.9(6) . . ?
C16 C10 C9 122.6(6) . . ?
C11 C10 C9 117.3(6) . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C14 117.8(6) . . ?
C11 C12 C13 120.8(7) . . ?
C14 C12 C13 121.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 121.8(7) . . ?
C15 C14 H14 119.1 . . ?
C12 C14 H14 119.1 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
O7 C16 C10 123.7(6) . . ?
O7 C16 C15 117.6(6) . . ?
C10 C16 C15 118.6(6) . . ?
N2 C17 C18 126.5(6) . . ?
N2 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
C19 C18 C17 117.7(6) . . ?
C19 C18 C24 119.7(6) . . ?
C17 C18 C24 122.4(6) . . ?
C18 C19 C20 121.7(6) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C22 C20 C19 116.7(6) . . ?
C22 C20 C21 122.5(7) . . ?
C19 C20 C21 120.8(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 123.4(7) . . ?
C23 C22 H22 118.3 . . ?
C20 C22 H22 118.3 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
O6 C24 C23 119.2(6) . . ?
O6 C24 C18 122.3(6) . . ?
C23 C24 C18 118.4(6) . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 123.1(6) . . ?
O11 C26 C27 120.1(6) . . ?
O12 C26 C27 116.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 113.3(6) . . ?
N3 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N3 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.4(6) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O10 C30 C31 110.0(5) . . ?
O10 C30 C29 106.4(5) . . ?
C31 C30 C29 113.0(5) . . ?
O10 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C29 C30 H30 109.1 . . ?
C30 C31 C32 111.9(6) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N4 C32 C31 113.3(6) . . ?
N4 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N4 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N3 C33 C34 127.1(6) . . ?
N3 C33 H33 116.4 . . ?
C34 C33 H33 116.4 . . ?
C40 C34 C35 117.7(6) . . ?
C40 C34 C33 123.2(6) . . ?
C35 C34 C33 118.9(6) . . ?
C36 C35 C34 123.2(7) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C38 116.7(6) . . ?
C35 C36 C37 122.3(7) . . ?
C38 C36 C37 121.0(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C36 C38 H38 118.9 . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
O13 C40 C39 117.5(6) . . ?
O13 C40 C34 121.8(6) . . ?
C39 C40 C34 120.7(6) . . ?
N4 C41 C42 126.2(6) . . ?
N4 C41 H41 116.9 . . ?
C42 C41 H41 116.9 . . ?
C43 C42 C48 118.0(6) . . ?
C43 C42 C41 119.2(6) . . ?
C48 C42 C41 122.4(6) . . ?
C44 C43 C42 123.0(7) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C43 C44 C46 117.8(7) . . ?
C43 C44 C45 121.1(8) . . ?
C46 C44 C45 121.1(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C44 121.4(7) . . ?
C47 C46 H46 119.3 . . ?
C44 C46 H46 119.3 . . ?
C48 C47 C46 120.8(7) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
O14 C48 C47 119.1(6) . . ?
O14 C48 C42 121.7(6) . . ?
C47 C48 C42 119.1(6) . . ?
O50 C49 H49A 109.5 . . ?
O50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O51 H51 109.5 . . ?
C9 N1 C4 116.5(6) . . ?
C9 N1 Mn1 123.6(5) . . ?
C4 N1 Mn1 120.0(4) . . ?
C17 N2 C8 116.3(5) . . ?
C17 N2 Mn2 124.4(4) . . ?
C8 N2 Mn2 119.1(4) . . ?
C33 N3 C28 117.4(5) . . ?
C33 N3 Mn4 123.8(5) . . ?
C28 N3 Mn4 118.6(4) . . ?
C41 N4 C32 117.9(6) . . ?
C41 N4 Mn3 122.7(5) . . ?
C32 N4 Mn3 119.4(4) . . ?
Mn1 O1 H1O1 107(5) . . ?
Mn1 O1 H2O1 115(5) . . ?
H1O1 O1 H2O1 110(3) . . ?
C1 O2 Mn1 122.4(4) . . ?
C1 O2 Mn2 123.5(4) . . ?
Mn1 O2 Mn2 99.13(19) . . ?
C6 O3 Mn1 124.2(4) . . ?
C6 O3 Mn2 123.8(3) . . ?
Mn1 O3 Mn2 98.99(17) . . ?
C2 O4 Mn1 125.3(4) . . ?
C2 O5 Mn2 128.8(4) . . ?
C24 O6 Mn2 130.9(4) . . ?
C16 O7 Mn1 127.1(4) . . ?
Mn3 O8 H1O8 99(5) . . ?
Mn3 O8 H2O8 114(5) . . ?
H1O8 O8 H2O8 113(4) . . ?
C25 O9 Mn3 122.2(4) . . ?
C25 O9 Mn4 122.2(4) . . ?
Mn3 O9 Mn4 99.09(19) . . ?
C30 O10 Mn3 123.0(4) . . ?
C30 O10 Mn4 125.4(4) . . ?
Mn3 O10 Mn4 99.02(18) . . ?
C26 O11 Mn4 129.8(4) . . ?
C26 O12 Mn3 125.0(4) . . ?
C40 O13 Mn4 130.3(4) . . ?
C48 O14 Mn3 128.4(4) . . ?
C49 O50 H50 109.5 . . ?
O51 C50 H50A 109.5 . . ?
O51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 Mn1 O3 174.4(2) . . ?
O7 Mn1 O2 94.90(18) . . ?
O3 Mn1 O2 79.86(17) . . ?
O7 Mn1 N1 90.78(19) . . ?
O3 Mn1 N1 94.31(18) . . ?
O2 Mn1 N1 173.09(19) . . ?
O7 Mn1 O4 93.50(19) . . ?
O3 Mn1 O4 88.70(18) . . ?
O2 Mn1 O4 90.64(18) . . ?
N1 Mn1 O4 92.9(2) . . ?
O7 Mn1 O1 91.74(19) . . ?
O3 Mn1 O1 85.69(18) . . ?
O2 Mn1 O1 84.51(18) . . ?
N1 Mn1 O1 91.4(2) . . ?
O4 Mn1 O1 173.15(17) . . ?
O7 Mn1 Mn2 134.60(14) . . ?
O3 Mn1 Mn2 40.62(12) . . ?
O2 Mn1 Mn2 40.44(12) . . ?
N1 Mn1 Mn2 134.42(14) . . ?
O4 Mn1 Mn2 81.96(12) . . ?
O1 Mn1 Mn2 91.21(12) . . ?
O6 Mn2 O2 91.93(19) . . ?
O6 Mn2 O3 170.8(2) . . ?
O2 Mn2 O3 79.63(17) . . ?
O6 Mn2 N2 91.9(2) . . ?
O2 Mn2 N2 175.9(2) . . ?
O3 Mn2 N2 96.64(18) . . ?
O6 Mn2 O5 96.0(2) . . ?
O2 Mn2 O5 88.09(18) . . ?
O3 Mn2 O5 87.48(18) . . ?
N2 Mn2 O5 90.1(2) . . ?
O6 Mn2 Mn1 131.87(15) . . ?
O2 Mn2 Mn1 40.43(13) . . ?
O3 Mn2 Mn1 40.39(11) . . ?
N2 Mn2 Mn1 135.59(15) . . ?
O5 Mn2 Mn1 79.54(12) . . ?
O6 Mn2 Br1 95.22(16) . . ?
O2 Mn2 Br1 93.64(13) . . ?
O3 Mn2 Br1 81.77(14) . . ?
N2 Mn2 Br1 87.38(17) . . ?
O5 Mn2 Br1 168.61(13) . . ?
Mn1 Mn2 Br1 94.51(4) . . ?
O14 Mn3 O10 174.28(19) . . ?
O14 Mn3 O9 94.22(18) . . ?
O10 Mn3 O9 80.10(18) . . ?
O14 Mn3 N4 90.9(2) . . ?
O10 Mn3 N4 94.72(19) . . ?
O9 Mn3 N4 172.3(2) . . ?
O14 Mn3 O12 92.67(19) . . ?
O10 Mn3 O12 88.26(18) . . ?
O9 Mn3 O12 92.16(18) . . ?
N4 Mn3 O12 93.4(2) . . ?
O14 Mn3 O8 92.0(2) . . ?
O10 Mn3 O8 86.68(19) . . ?
O9 Mn3 O8 83.11(18) . . ?
N4 Mn3 O8 90.9(2) . . ?
O12 Mn3 O8 173.60(17) . . ?
O14 Mn3 Mn4 133.81(14) . . ?
O10 Mn3 Mn4 40.76(13) . . ?
O9 Mn3 Mn4 40.65(12) . . ?
N4 Mn3 Mn4 135.14(15) . . ?
O12 Mn3 Mn4 82.30(12) . . ?
O8 Mn3 Mn4 91.30(13) . . ?
O13 Mn4 O9 91.69(18) . . ?
O13 Mn4 O10 170.22(19) . . ?
O9 Mn4 O10 79.19(17) . . ?
O13 Mn4 N3 92.5(2) . . ?
O9 Mn4 N3 175.1(2) . . ?
O10 Mn4 N3 96.7(2) . . ?
O13 Mn4 O11 96.4(2) . . ?
O9 Mn4 O11 89.03(18) . . ?
O10 Mn4 O11 87.01(19) . . ?
N3 Mn4 O11 88.1(2) . . ?
O13 Mn4 Mn3 131.38(14) . . ?
O9 Mn4 Mn3 40.26(13) . . ?
O10 Mn4 Mn3 40.22(12) . . ?
N3 Mn4 Mn3 135.15(17) . . ?
O11 Mn4 Mn3 79.57(12) . . ?
O13 Mn4 Br2 94.79(15) . . ?
O9 Mn4 Br2 93.64(13) . . ?
O10 Mn4 Br2 82.41(14) . . ?
N3 Mn4 Br2 88.46(17) . . ?
O11 Mn4 Br2 168.39(13) . . ?
Mn3 Mn4 Br2 95.21(4) . . ?

# Attachment 'complex_2.cif'

data_c111
_database_code_depnum_ccdc_archive 'CCDC 613017'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H37 Br Mn2 N2 O8'
_chemical_formula_sum            'C26 H37 Br Mn2 N2 O8'
_chemical_formula_weight         695.37

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.1784(13)
_cell_length_b                   20.5223(14)
_cell_length_c                   10.1765(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2961.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      4.4
_cell_measurement_theta_max      51.9

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   
'c.f. r.h. blessing, acta cryst. (1995), a51, 33-38'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12211
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         26.01
_reflns_number_total             2964
_reflns_number_gt                2373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE-IPDS software(Stoe, 2.93, 1997)'
_computing_cell_refinement       'STOE-IPDS software(Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0263P)^2^+21.0459P] 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         2964
_refine_ls_number_parameters     190
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.39753(7) 0.82135(4) 0.42529(8) 0.0342(2) Uani 1 1 d . . .
Br Br 0.10582(8) 0.7500 0.60225(10) 0.0641(4) Uani 1 2 d S . .
O1 O 0.4119(3) 0.88307(19) 0.2935(4) 0.0451(10) Uani 1 1 d . . .
O2 O 0.3722(4) 0.7500 0.5447(5) 0.0343(12) Uani 1 2 d S . .
O3 O 0.2387(3) 0.8404(2) 0.4227(5) 0.0559(11) Uani 1 1 d U . .
H20 H 0.2074 0.8196 0.4813 0.07(2) Uiso 1 1 d R . .
O4 O 0.5469(3) 0.8039(2) 0.4516(4) 0.0460(10) Uani 1 1 d . . .
O5 O 0.3851(4) 0.7500 0.3018(5) 0.0353(12) Uani 1 2 d S . .
N1 N 0.4011(4) 0.8902(2) 0.5657(5) 0.0431(12) Uani 1 1 d . . .
C1 C 0.3885(4) 0.9457(3) 0.2964(6) 0.0420(14) Uani 1 1 d . . .
C2 C 0.3793(5) 0.9773(3) 0.1758(7) 0.0539(17) Uani 1 1 d . . .
C3 C 0.3937(7) 0.9407(4) 0.0492(7) 0.075(2) Uani 1 1 d . . .
H2 H 0.4509 0.9159 0.0543 0.112 Uiso 1 1 calc R . .
H3 H 0.3979 0.9711 -0.0223 0.112 Uiso 1 1 calc R . .
H1 H 0.3414 0.9119 0.0348 0.112 Uiso 1 1 calc R . .
C4 C 0.3558(6) 1.0439(4) 0.1799(9) 0.069(2) Uani 1 1 d . . .
H4 H 0.3459 1.0656 0.1008 0.082 Uiso 1 1 calc R . .
C5 C 0.3468(6) 1.0780(4) 0.2929(9) 0.068(2) Uani 1 1 d . . .
H5 H 0.3336 1.1224 0.2904 0.082 Uiso 1 1 calc R . .
C6 C 0.3572(5) 1.0476(3) 0.4081(9) 0.062(2) Uani 1 1 d . . .
H6 H 0.3506 1.0711 0.4857 0.074 Uiso 1 1 calc R . .
C7 C 0.3779(4) 0.9801(3) 0.4142(7) 0.0444(15) Uani 1 1 d . . .
C8 C 0.3896(5) 0.9511(3) 0.5405(7) 0.0502(16) Uani 1 1 d . . .
H7 H 0.3887 0.9792 0.6122 0.060 Uiso 1 1 calc R . .
C9 C 0.4186(6) 0.8713(4) 0.7037(6) 0.059(2) Uani 1 1 d . . .
H8 H 0.4000 0.9070 0.7605 0.071 Uiso 1 1 calc R . .
H9 H 0.4857 0.8642 0.7156 0.071 Uiso 1 1 calc R . .
C10 C 0.3667(5) 0.8109(3) 0.7453(6) 0.0503(16) Uani 1 1 d . . .
H10 H 0.3723 0.8062 0.8398 0.060 Uiso 1 1 calc R . .
H11 H 0.3003 0.8163 0.7249 0.060 Uiso 1 1 calc R . .
C11 C 0.4016(6) 0.7500 0.6811(7) 0.0409(19) Uani 1 2 d S . .
H12 H 0.4706 0.7500 0.6840 0.049 Uiso 1 2 calc SR . .
C12 C 0.1811(5) 0.8569(4) 0.3133(7) 0.0634(13) Uani 1 1 d U . .
H17 H 0.2204 0.8670 0.2392 0.095 Uiso 1 1 calc R . .
H18 H 0.1430 0.8941 0.3348 0.095 Uiso 1 1 calc R . .
H19 H 0.1410 0.8207 0.2920 0.095 Uiso 1 1 calc R . .
C13 C 0.5862(6) 0.7500 0.4647(10) 0.0504(18) Uani 1 2 d SU . .
C14 C 0.6875(6) 0.7500 0.5061(10) 0.0535(18) Uani 1 2 d SU . .
H13 H 0.6952 0.7500 0.5993 0.064 Uiso 1 2 d SR . .
H14 H 0.7176 0.7122 0.4710 0.064 Uiso 1 1 d R . .
C15 C 0.4310(7) 0.7500 0.1760(8) 0.047(2) Uani 1 2 d S . .
H15 H 0.4938 0.7500 0.1883 0.071 Uiso 1 2 d SR . .
H16 H 0.4173 0.7126 0.1338 0.071 Uiso 1 1 d 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
Mn 0.0404(5) 0.0324(4) 0.0297(4) -0.0015(3) 0.0010(4) -0.0007(4)
Br 0.0551(6) 0.0864(8) 0.0508(6) 0.000 0.0139(5) 0.000
O1 0.060(3) 0.033(2) 0.043(2) 0.0020(17) 0.006(2) 0.002(2)
O2 0.035(3) 0.040(3) 0.028(3) 0.000 0.002(2) 0.000
O3 0.049(2) 0.070(3) 0.049(2) 0.008(2) -0.0020(19) -0.006(2)
O4 0.041(2) 0.048(2) 0.049(3) 0.002(2) 0.0010(19) -0.001(2)
O5 0.045(3) 0.031(3) 0.030(3) 0.000 0.004(3) 0.000
N1 0.044(3) 0.044(3) 0.042(3) -0.009(2) 0.002(2) -0.006(2)
C1 0.033(3) 0.034(3) 0.060(4) 0.004(3) -0.001(3) -0.004(3)
C2 0.055(4) 0.040(4) 0.067(5) 0.011(3) -0.003(3) 0.001(3)
C3 0.111(7) 0.060(5) 0.052(4) 0.012(4) 0.005(5) -0.004(5)
C4 0.068(5) 0.047(4) 0.091(6) 0.023(4) -0.012(4) -0.001(4)
C5 0.067(5) 0.034(4) 0.102(7) 0.005(4) 0.001(5) 0.005(4)
C6 0.050(4) 0.042(4) 0.092(6) -0.009(4) 0.006(4) 0.003(3)
C7 0.033(3) 0.038(3) 0.063(4) -0.004(3) 0.002(3) -0.005(3)
C8 0.052(4) 0.043(4) 0.056(4) -0.015(3) 0.005(3) -0.007(3)
C9 0.079(5) 0.062(5) 0.037(3) -0.016(3) -0.005(3) -0.011(4)
C10 0.054(4) 0.063(4) 0.034(3) -0.008(3) 0.005(3) 0.001(3)
C11 0.038(4) 0.061(5) 0.024(4) 0.000 0.001(3) 0.000
C12 0.056(3) 0.079(3) 0.056(3) 0.008(3) -0.004(2) -0.007(3)
C13 0.032(4) 0.062(4) 0.057(4) 0.000 -0.005(3) 0.000
C14 0.034(4) 0.064(4) 0.061(4) 0.000 -0.006(3) 0.000
C15 0.063(6) 0.047(5) 0.031(4) 0.000 0.009(4) 0.000

_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
Mn O1 1.856(4) . ?
Mn O2 1.936(3) . ?
Mn O5 1.938(3) . ?
Mn N1 2.010(5) . ?
Mn O4 2.164(4) . ?
Mn O3 2.286(5) . ?
Mn Mn 2.9286(17) 8_575 ?
O1 C1 1.328(7) . ?
O2 C11 1.449(9) . ?
O2 Mn 1.936(3) 8_575 ?
O3 C12 1.421(8) . ?
O3 H20 0.8570 . ?
O4 C13 1.246(6) . ?
O5 C15 1.436(9) . ?
O5 Mn 1.938(3) 8_575 ?
N1 C8 1.285(8) . ?
N1 C9 1.478(8) . ?
C1 C2 1.394(9) . ?
C1 C7 1.399(9) . ?
C2 C4 1.408(10) . ?
C2 C3 1.505(10) . ?
C3 H2 0.9600 . ?
C3 H3 0.9600 . ?
C3 H1 0.9600 . ?
C4 C5 1.352(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.337(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.426(9) . ?
C8 H7 0.9300 . ?
C9 C10 1.502(9) . ?
C9 H8 0.9700 . ?
C9 H9 0.9700 . ?
C10 C11 1.495(7) . ?
C10 H10 0.9700 . ?
C10 H11 0.9700 . ?
C11 C10 1.495(7) 8_575 ?
C11 H12 0.9800 . ?
C12 H17 0.9600 . ?
C12 H18 0.9600 . ?
C12 H19 0.9600 . ?
C13 O4 1.246(6) 8_575 ?
C13 C14 1.497(12) . ?
C14 H13 0.9549 . ?
C14 H14 0.9543 . ?
C15 H15 0.9000 . ?
C15 H16 0.9000 . ?

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
O1 Mn O2 171.8(2) . . ?
O1 Mn O5 93.27(17) . . ?
O2 Mn O5 79.56(17) . . ?
O1 Mn N1 91.8(2) . . ?
O2 Mn N1 95.19(19) . . ?
O5 Mn N1 174.0(2) . . ?
O1 Mn O4 95.44(18) . . ?
O2 Mn O4 88.8(2) . . ?
O5 Mn O4 92.5(2) . . ?
N1 Mn O4 90.2(2) . . ?
O1 Mn O3 89.03(19) . . ?
O2 Mn O3 87.3(2) . . ?
O5 Mn O3 91.9(2) . . ?
N1 Mn O3 85.0(2) . . ?
O4 Mn O3 173.53(17) . . ?
O1 Mn Mn 133.04(13) . 8_575 ?
O2 Mn Mn 40.87(12) . 8_575 ?
O5 Mn Mn 40.92(12) . 8_575 ?
N1 Mn Mn 134.67(15) . 8_575 ?
O4 Mn Mn 80.48(12) . 8_575 ?
O3 Mn Mn 99.86(13) . 8_575 ?
C1 O1 Mn 128.1(4) . . ?
C11 O2 Mn 123.2(2) . . ?
C11 O2 Mn 123.2(2) . 8_575 ?
Mn O2 Mn 98.3(2) . 8_575 ?
C12 O3 Mn 128.0(4) . . ?
C12 O3 H20 111.5 . . ?
Mn O3 H20 114.6 . . ?
C13 O4 Mn 126.7(5) . . ?
C15 O5 Mn 122.5(3) . . ?
C15 O5 Mn 122.5(3) . 8_575 ?
Mn O5 Mn 98.2(2) . 8_575 ?
C8 N1 C9 117.8(5) . . ?
C8 N1 Mn 122.6(5) . . ?
C9 N1 Mn 119.6(4) . . ?
O1 C1 C2 117.0(6) . . ?
O1 C1 C7 122.3(6) . . ?
C2 C1 C7 120.7(6) . . ?
C1 C2 C4 116.6(7) . . ?
C1 C2 C3 120.6(6) . . ?
C4 C2 C3 122.8(7) . . ?
C2 C3 H2 109.5 . . ?
C2 C3 H3 109.5 . . ?
H2 C3 H3 109.5 . . ?
C2 C3 H1 109.5 . . ?
H2 C3 H1 109.5 . . ?
H3 C3 H1 109.5 . . ?
C5 C4 C2 123.3(8) . . ?
C5 C4 H4 118.3 . . ?
C2 C4 H4 118.3 . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.2(8) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C1 C7 C6 118.5(7) . . ?
C1 C7 C8 123.3(6) . . ?
C6 C7 C8 118.1(6) . . ?
N1 C8 C7 126.9(6) . . ?
N1 C8 H7 116.6 . . ?
C7 C8 H7 116.6 . . ?
N1 C9 C10 113.8(5) . . ?
N1 C9 H8 108.8 . . ?
C10 C9 H8 108.8 . . ?
N1 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
H8 C9 H9 107.7 . . ?
C11 C10 C9 113.9(6) . . ?
C11 C10 H10 108.8 . . ?
C9 C10 H10 108.8 . . ?
C11 C10 H11 108.8 . . ?
C9 C10 H11 108.8 . . ?
H10 C10 H11 107.7 . . ?
O2 C11 C10 108.9(5) . . ?
O2 C11 C10 108.9(5) . 8_575 ?
C10 C11 C10 113.5(7) . 8_575 ?
O2 C11 H12 108.5 . . ?
C10 C11 H12 108.5 . . ?
C10 C11 H12 108.5 8_575 . ?
O3 C12 H17 109.5 . . ?
O3 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
O3 C12 H19 109.5 . . ?
H17 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
O4 C13 O4 125.3(8) . 8_575 ?
O4 C13 C14 117.3(4) . . ?
O4 C13 C14 117.3(4) 8_575 . ?
C13 C14 H13 113.0 . . ?
C13 C14 H14 108.9 . . ?
H13 C14 H14 108.7 . . ?
O5 C15 H15 108.9 . . ?
O5 C15 H16 109.1 . . ?
H15 C15 H16 106.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H20 Br 0.86 2.37 3.214(5) 167.2 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.092