# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1449231'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        MnBr2(18-crown-6)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C12H24Br2MnO6
_chemical_formula_sum            'C12 H24 Br2 Mn O6'
_chemical_formula_weight         479.05

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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                   11.550(2)
_cell_length_b                   21.924(4)
_cell_length_c                   14.508(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.88(3)
_cell_angle_gamma                90.00
_cell_volume                     3476.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1308
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_T_max  0.4734
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 II'
_diffrn_measurement_method       'image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            133771
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         29.20
_reflns_number_total             9360
_reflns_number_gt                6621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (STOE)'
_computing_cell_refinement       'CELL, SELECT (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND, Crystal Impact'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0795P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0066(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9360
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
Br1 Br 0.27445(4) 0.028993(17) 0.54146(3) 0.04592(11) Uani 1 1 d . . .
Br2 Br 0.40412(3) 0.235213(17) 0.72246(3) 0.04501(11) Uani 1 1 d . . .
Mn1 Mn 0.35450(5) 0.12976(2) 0.63661(4) 0.03884(13) Uani 1 1 d . . .
O1 O 0.2115(2) 0.10774(12) 0.71823(18) 0.0438(6) Uani 1 1 d . . .
O2 O 0.1677(2) 0.17467(12) 0.55599(18) 0.0445(6) Uani 1 1 d . . .
O6 O 0.4467(2) 0.07922(11) 0.78302(18) 0.0433(5) Uani 1 1 d . . .
O3 O 0.3647(2) 0.17267(11) 0.48458(17) 0.0428(6) Uani 1 1 d . . .
O5 O 0.5575(2) 0.11366(11) 0.66193(18) 0.0430(5) Uani 1 1 d . . .
O4 O 0.6020(3) 0.13834(13) 0.4621(2) 0.0547(7) Uani 1 1 d . . .
C8 C 0.6365(4) 0.15635(19) 0.6360(3) 0.0509(9) Uani 1 1 d . . .
H9 H 0.7059 0.1667 0.6948 0.061 Uiso 1 1 calc R . .
H10 H 0.5905 0.1944 0.6116 0.061 Uiso 1 1 calc R . .
C1 C 0.1089(4) 0.14767(19) 0.6908(3) 0.0491(9) Uani 1 1 d . . .
H23 H 0.1324 0.1888 0.7188 0.059 Uiso 1 1 calc R . .
H24 H 0.0429 0.1318 0.7140 0.059 Uiso 1 1 calc R . .
C2 C 0.0671(3) 0.15015(19) 0.5812(3) 0.0492(9) Uani 1 1 d . . .
H21 H 0.0461 0.1088 0.5533 0.059 Uiso 1 1 calc R . .
H22 H -0.0058 0.1766 0.5563 0.059 Uiso 1 1 calc R . .
C10 C 0.5335(4) 0.03628(17) 0.7699(3) 0.0462(8) Uani 1 1 d . . .
H5 H 0.4922 0.0059 0.7196 0.055 Uiso 1 1 calc R . .
H6 H 0.5749 0.0146 0.8316 0.055 Uiso 1 1 calc R . .
C12 C 0.2695(4) 0.10043(18) 0.8213(3) 0.0457(8) Uani 1 1 d . . .
H1 H 0.2099 0.0856 0.8523 0.055 Uiso 1 1 calc R . .
H2 H 0.3040 0.1397 0.8517 0.055 Uiso 1 1 calc R . .
C5 C 0.3814(4) 0.13670(18) 0.4052(3) 0.0497(9) Uani 1 1 d . . .
H15 H 0.3847 0.1643 0.3521 0.060 Uiso 1 1 calc R . .
H16 H 0.3106 0.1090 0.3789 0.060 Uiso 1 1 calc R . .
C6 C 0.4962(4) 0.10005(18) 0.4392(3) 0.0497(9) Uani 1 1 d . . .
H13 H 0.4976 0.0764 0.4977 0.060 Uiso 1 1 calc R . .
H14 H 0.4978 0.0708 0.3877 0.060 Uiso 1 1 calc R . .
C4 C 0.2620(4) 0.21310(18) 0.4483(3) 0.0473(8) Uani 1 1 d . . .
H17 H 0.2513 0.2238 0.3798 0.057 Uiso 1 1 calc R . .
H18 H 0.2779 0.2512 0.4870 0.057 Uiso 1 1 calc R . .
C7 C 0.6856(4) 0.1313(2) 0.5589(3) 0.0531(9) Uani 1 1 d . . .
H11 H 0.7630 0.1525 0.5636 0.064 Uiso 1 1 calc R . .
H12 H 0.7043 0.0874 0.5717 0.064 Uiso 1 1 calc R . .
C9 C 0.6242(4) 0.07236(19) 0.7384(3) 0.0513(9) Uani 1 1 d . . .
H7 H 0.6784 0.0957 0.7942 0.062 Uiso 1 1 calc R . .
H8 H 0.6755 0.0446 0.7140 0.062 Uiso 1 1 calc R . .
C3 C 0.1476(4) 0.18388(19) 0.4542(3) 0.0483(9) Uani 1 1 d . . .
H19 H 0.0761 0.2108 0.4255 0.058 Uiso 1 1 calc R . .
H20 H 0.1328 0.1445 0.4190 0.058 Uiso 1 1 calc R . .
C11 C 0.3686(3) 0.05468(18) 0.8326(3) 0.0463(8) Uani 1 1 d . . .
H3 H 0.4148 0.0481 0.9024 0.056 Uiso 1 1 calc R . .
H4 H 0.3338 0.0152 0.8035 0.056 Uiso 1 1 calc R . .
Br3 Br 0.77104(4) 0.028885(17) 0.02773(3) 0.04622(11) Uani 1 1 d . . .
Br4 Br 0.91040(3) 0.233950(17) 0.20963(3) 0.04529(11) Uani 1 1 d . . .
Mn2 Mn 0.83832(5) 0.13049(2) 0.11961(4) 0.03975(13) Uani 1 1 d . . .
O12 O 0.7443(2) 0.10684(12) 0.23249(18) 0.0451(6) Uani 1 1 d . . .
O7 O 0.6441(2) 0.17272(13) 0.07187(19) 0.0478(6) Uani 1 1 d . . .
O9 O 1.0104(2) 0.13985(12) 0.07375(18) 0.0462(6) Uani 1 1 d . . .
O11 O 0.9756(2) 0.06645(12) 0.25816(18) 0.0446(6) Uani 1 1 d . . .
O10 O 1.2097(3) 0.06178(14) 0.2117(2) 0.0570(7) Uani 1 1 d . . .
O8 O 0.7854(2) 0.17206(12) -0.03865(18) 0.0458(6) Uani 1 1 d . . .
C13 C 0.5879(4) 0.1851(2) -0.0302(3) 0.0540(10) Uani 1 1 d . . .
H47 H 0.5178 0.2132 -0.0405 0.065 Uiso 1 1 calc R . .
H48 H 0.5579 0.1468 -0.0662 0.065 Uiso 1 1 calc R . .
C23 C 0.6386(4) 0.1436(2) 0.2251(3) 0.0556(10) Uani 1 1 d . . .
H27 H 0.6637 0.1850 0.2508 0.067 Uiso 1 1 calc R . .
H28 H 0.5899 0.1250 0.2627 0.067 Uiso 1 1 calc R . .
C24 C 0.5650(4) 0.1464(2) 0.1190(3) 0.0546(10) Uani 1 1 d . . .
H25 H 0.5391 0.1050 0.0933 0.066 Uiso 1 1 calc R . .
H26 H 0.4913 0.1719 0.1088 0.066 Uiso 1 1 calc R . .
C21 C 0.9168(4) 0.05356(18) 0.3298(3) 0.0480(9) Uani 1 1 d . . .
H31 H 0.9793 0.0504 0.3951 0.058 Uiso 1 1 calc R . .
H32 H 0.8733 0.0140 0.3147 0.058 Uiso 1 1 calc R . .
C20 C 1.0445(4) 0.01307(18) 0.2489(3) 0.0508(9) Uani 1 1 d . . .
H33 H 0.9885 -0.0223 0.2301 0.061 Uiso 1 1 calc R . .
H34 H 1.1063 0.0039 0.3128 0.061 Uiso 1 1 calc R . .
C22 C 0.8287(4) 0.10255(19) 0.3303(3) 0.0483(9) Uani 1 1 d . . .
H29 H 0.7844 0.0925 0.3765 0.058 Uiso 1 1 calc R . .
H30 H 0.8720 0.1418 0.3502 0.058 Uiso 1 1 calc R . .
C14 C 0.6836(4) 0.2135(2) -0.0644(3) 0.0545(10) Uani 1 1 d . . .
H45 H 0.6525 0.2197 -0.1358 0.065 Uiso 1 1 calc R . .
H46 H 0.7085 0.2535 -0.0325 0.065 Uiso 1 1 calc R . .
C19 C 1.1077(4) 0.02199(18) 0.1744(3) 0.0502(9) Uani 1 1 d . . .
H35 H 1.1358 -0.0179 0.1577 0.060 Uiso 1 1 calc R . .
H36 H 1.0496 0.0396 0.1143 0.060 Uiso 1 1 calc R . .
C16 C 0.9840(4) 0.1456(2) -0.0306(3) 0.0544(10) Uani 1 1 d . . .
H41 H 0.9558 0.1061 -0.0631 0.065 Uiso 1 1 calc R . .
H42 H 1.0584 0.1583 -0.0453 0.065 Uiso 1 1 calc R . .
C15 C 0.8856(4) 0.1930(2) -0.0660(3) 0.0557(10) Uani 1 1 d . . .
H43 H 0.9145 0.2330 -0.0355 0.067 Uiso 1 1 calc R . .
H44 H 0.8617 0.1975 -0.1376 0.067 Uiso 1 1 calc R . .
C18 C 1.2222(4) 0.10768(19) 0.1444(3) 0.0518(9) Uani 1 1 d . . .
H37 H 1.2104 0.0886 0.0801 0.062 Uiso 1 1 calc R . .
H38 H 1.3061 0.1247 0.1681 0.062 Uiso 1 1 calc R . .
C17 C 1.1317(3) 0.1584(2) 0.1326(3) 0.0521(9) Uani 1 1 d . . .
H39 H 1.1302 0.1713 0.1976 0.062 Uiso 1 1 calc R . .
H40 H 1.1577 0.1938 0.1016 0.062 Uiso 1 1 calc R . .


_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
Br1 Mn1 2.6105(8) . ?
Br2 Mn1 2.6006(8) . ?
Mn1 O5 2.280(2) . ?
Mn1 O2 2.315(3) . ?
Mn1 O6 2.326(3) . ?
Mn1 O1 2.372(3) . ?
Mn1 O3 2.436(3) . ?
O1 C1 1.423(4) . ?
O1 C12 1.436(4) . ?
O2 C2 1.431(5) . ?
O2 C3 1.433(4) . ?
O6 C11 1.428(4) . ?
O6 C10 1.433(4) . ?
O3 C4 1.437(4) . ?
O3 C5 1.459(4) . ?
O5 C8 1.440(5) . ?
O5 C9 1.446(4) . ?
O4 C6 1.430(5) . ?
O4 C7 1.432(5) . ?
C8 C7 1.512(6) . ?
C8 H9 0.9900 . ?
C8 H10 0.9900 . ?
C1 C2 1.506(5) . ?
C1 H23 0.9900 . ?
C1 H24 0.9900 . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C10 C9 1.497(6) . ?
C10 H5 0.9900 . ?
C10 H6 0.9900 . ?
C12 C11 1.491(5) . ?
C12 H1 0.9900 . ?
C12 H2 0.9900 . ?
C5 C6 1.491(6) . ?
C5 H15 0.9900 . ?
C5 H16 0.9900 . ?
C6 H13 0.9900 . ?
C6 H14 0.9900 . ?
C4 C3 1.496(6) . ?
C4 H17 0.9900 . ?
C4 H18 0.9900 . ?
C7 H11 0.9900 . ?
C7 H12 0.9900 . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
C3 H19 0.9900 . ?
C3 H20 0.9900 . ?
C11 H3 0.9900 . ?
C11 H4 0.9900 . ?
Br3 Mn2 2.5831(8) . ?
Br4 Mn2 2.6154(8) . ?
Mn2 O12 2.298(3) . ?
Mn2 O9 2.300(3) . ?
Mn2 O7 2.316(3) . ?
Mn2 O8 2.360(3) . ?
Mn2 O11 2.542(3) . ?
O12 C23 1.437(5) . ?
O12 C22 1.441(4) . ?
O7 C24 1.429(5) . ?
O7 C13 1.437(4) . ?
O9 C17 1.443(4) . ?
O9 C16 1.450(4) . ?
O11 C21 1.442(4) . ?
O11 C20 1.445(5) . ?
O10 C19 1.425(5) . ?
O10 C18 1.442(5) . ?
O8 C15 1.415(5) . ?
O8 C14 1.436(5) . ?
C13 C14 1.488(6) . ?
C13 H47 0.9900 . ?
C13 H48 0.9900 . ?
C23 C24 1.499(6) . ?
C23 H27 0.9900 . ?
C23 H28 0.9900 . ?
C24 H25 0.9900 . ?
C24 H26 0.9900 . ?
C21 C22 1.481(6) . ?
C21 H31 0.9900 . ?
C21 H32 0.9900 . ?
C20 C19 1.500(6) . ?
C20 H33 0.9900 . ?
C20 H34 0.9900 . ?
C22 H29 0.9900 . ?
C22 H30 0.9900 . ?
C14 H45 0.9900 . ?
C14 H46 0.9900 . ?
C19 H35 0.9900 . ?
C19 H36 0.9900 . ?
C16 C15 1.502(6) . ?
C16 H41 0.9900 . ?
C16 H42 0.9900 . ?
C15 H43 0.9900 . ?
C15 H44 0.9900 . ?
C18 C17 1.497(6) . ?
C18 H37 0.9900 . ?
C18 H38 0.9900 . ?
C17 H39 0.9900 . ?
C17 H40 0.9900 . ?

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
O5 Mn1 O2 152.74(9) . . ?
O5 Mn1 O6 68.67(9) . . ?
O2 Mn1 O6 137.75(9) . . ?
O5 Mn1 O1 137.19(9) . . ?
O2 Mn1 O1 69.70(9) . . ?
O6 Mn1 O1 68.53(9) . . ?
O5 Mn1 O3 81.78(9) . . ?
O2 Mn1 O3 71.86(9) . . ?
O6 Mn1 O3 150.35(9) . . ?
O1 Mn1 O3 140.91(9) . . ?
O5 Mn1 Br2 90.27(7) . . ?
O2 Mn1 Br2 83.62(7) . . ?
O6 Mn1 Br2 91.22(7) . . ?
O1 Mn1 Br2 91.32(7) . . ?
O3 Mn1 Br2 91.29(6) . . ?
O5 Mn1 Br1 97.12(7) . . ?
O2 Mn1 Br1 88.85(7) . . ?
O6 Mn1 Br1 93.38(7) . . ?
O1 Mn1 Br1 84.67(7) . . ?
O3 Mn1 Br1 87.74(6) . . ?
Br2 Mn1 Br1 172.33(3) . . ?
C1 O1 C12 115.1(3) . . ?
C1 O1 Mn1 112.8(2) . . ?
C12 O1 Mn1 112.2(2) . . ?
C2 O2 C3 116.3(3) . . ?
C2 O2 Mn1 114.3(2) . . ?
C3 O2 Mn1 113.2(2) . . ?
C11 O6 C10 113.7(3) . . ?
C11 O6 Mn1 117.6(2) . . ?
C10 O6 Mn1 108.9(2) . . ?
C4 O3 C5 110.4(3) . . ?
C4 O3 Mn1 107.1(2) . . ?
C5 O3 Mn1 124.3(2) . . ?
C8 O5 C9 112.5(3) . . ?
C8 O5 Mn1 124.3(2) . . ?
C9 O5 Mn1 119.0(2) . . ?
C6 O4 C7 114.8(3) . . ?
O5 C8 C7 112.3(3) . . ?
O5 C8 H9 109.2 . . ?
C7 C8 H9 109.2 . . ?
O5 C8 H10 109.2 . . ?
C7 C8 H10 109.2 . . ?
H9 C8 H10 107.9 . . ?
O1 C1 C2 105.7(3) . . ?
O1 C1 H23 110.6 . . ?
C2 C1 H23 110.6 . . ?
O1 C1 H24 110.6 . . ?
C2 C1 H24 110.6 . . ?
H23 C1 H24 108.7 . . ?
O2 C2 C1 105.9(3) . . ?
O2 C2 H21 110.6 . . ?
C1 C2 H21 110.6 . . ?
O2 C2 H22 110.6 . . ?
C1 C2 H22 110.6 . . ?
H21 C2 H22 108.7 . . ?
O6 C10 C9 106.4(3) . . ?
O6 C10 H5 110.4 . . ?
C9 C10 H5 110.4 . . ?
O6 C10 H6 110.4 . . ?
C9 C10 H6 110.4 . . ?
H5 C10 H6 108.6 . . ?
O1 C12 C11 105.8(3) . . ?
O1 C12 H1 110.6 . . ?
C11 C12 H1 110.6 . . ?
O1 C12 H2 110.6 . . ?
C11 C12 H2 110.6 . . ?
H1 C12 H2 108.7 . . ?
O3 C5 C6 111.1(3) . . ?
O3 C5 H15 109.4 . . ?
C6 C5 H15 109.4 . . ?
O3 C5 H16 109.4 . . ?
C6 C5 H16 109.4 . . ?
H15 C5 H16 108.0 . . ?
O4 C6 C5 111.2(3) . . ?
O4 C6 H13 109.4 . . ?
C5 C6 H13 109.4 . . ?
O4 C6 H14 109.4 . . ?
C5 C6 H14 109.4 . . ?
H13 C6 H14 108.0 . . ?
O3 C4 C3 110.8(3) . . ?
O3 C4 H17 109.5 . . ?
C3 C4 H17 109.5 . . ?
O3 C4 H18 109.5 . . ?
C3 C4 H18 109.5 . . ?
H17 C4 H18 108.1 . . ?
O4 C7 C8 113.0(3) . . ?
O4 C7 H11 109.0 . . ?
C8 C7 H11 109.0 . . ?
O4 C7 H12 109.0 . . ?
C8 C7 H12 109.0 . . ?
H11 C7 H12 107.8 . . ?
O5 C9 C10 108.3(3) . . ?
O5 C9 H7 110.0 . . ?
C10 C9 H7 110.0 . . ?
O5 C9 H8 110.0 . . ?
C10 C9 H8 110.0 . . ?
H7 C9 H8 108.4 . . ?
O2 C3 C4 105.6(3) . . ?
O2 C3 H19 110.6 . . ?
C4 C3 H19 110.6 . . ?
O2 C3 H20 110.6 . . ?
C4 C3 H20 110.6 . . ?
H19 C3 H20 108.8 . . ?
O6 C11 C12 106.2(3) . . ?
O6 C11 H3 110.5 . . ?
C12 C11 H3 110.5 . . ?
O6 C11 H4 110.5 . . ?
C12 C11 H4 110.5 . . ?
H3 C11 H4 108.7 . . ?
O12 Mn2 O9 151.42(9) . . ?
O12 Mn2 O7 70.60(10) . . ?
O9 Mn2 O7 136.20(10) . . ?
O12 Mn2 O8 138.35(9) . . ?
O9 Mn2 O8 70.12(9) . . ?
O7 Mn2 O8 68.52(10) . . ?
O12 Mn2 O11 68.27(9) . . ?
O9 Mn2 O11 84.36(9) . . ?
O7 Mn2 O11 138.87(9) . . ?
O8 Mn2 O11 151.83(9) . . ?
O12 Mn2 Br3 92.32(7) . . ?
O9 Mn2 Br3 94.10(7) . . ?
O7 Mn2 Br3 95.16(7) . . ?
O8 Mn2 Br3 83.74(7) . . ?
O11 Mn2 Br3 86.46(6) . . ?
O12 Mn2 Br4 89.27(7) . . ?
O9 Mn2 Br4 84.37(7) . . ?
O7 Mn2 Br4 85.62(7) . . ?
O8 Mn2 Br4 95.23(7) . . ?
O11 Mn2 Br4 93.89(6) . . ?
Br3 Mn2 Br4 178.38(3) . . ?
C23 O12 C22 113.4(3) . . ?
C23 O12 Mn2 114.0(2) . . ?
C22 O12 Mn2 113.0(2) . . ?
C24 O7 C13 115.1(3) . . ?
C24 O7 Mn2 113.7(2) . . ?
C13 O7 Mn2 117.0(2) . . ?
C17 O9 C16 115.4(3) . . ?
C17 O9 Mn2 128.2(2) . . ?
C16 O9 Mn2 113.6(2) . . ?
C21 O11 C20 108.1(3) . . ?
C21 O11 Mn2 111.1(2) . . ?
C20 O11 Mn2 126.5(2) . . ?
C19 O10 C18 115.0(3) . . ?
C15 O8 C14 113.4(3) . . ?
C15 O8 Mn2 114.8(2) . . ?
C14 O8 Mn2 115.5(2) . . ?
O7 C13 C14 106.6(3) . . ?
O7 C13 H47 110.4 . . ?
C14 C13 H47 110.4 . . ?
O7 C13 H48 110.4 . . ?
C14 C13 H48 110.4 . . ?
H47 C13 H48 108.6 . . ?
O12 C23 C24 106.6(3) . . ?
O12 C23 H27 110.4 . . ?
C24 C23 H27 110.4 . . ?
O12 C23 H28 110.4 . . ?
C24 C23 H28 110.4 . . ?
H27 C23 H28 108.6 . . ?
O7 C24 C23 105.7(3) . . ?
O7 C24 H25 110.6 . . ?
C23 C24 H25 110.6 . . ?
O7 C24 H26 110.6 . . ?
C23 C24 H26 110.6 . . ?
H25 C24 H26 108.7 . . ?
O11 C21 C22 110.2(3) . . ?
O11 C21 H31 109.6 . . ?
C22 C21 H31 109.6 . . ?
O11 C21 H32 109.6 . . ?
C22 C21 H32 109.6 . . ?
H31 C21 H32 108.1 . . ?
O11 C20 C19 111.8(3) . . ?
O11 C20 H33 109.2 . . ?
C19 C20 H33 109.2 . . ?
O11 C20 H34 109.2 . . ?
C19 C20 H34 109.2 . . ?
H33 C20 H34 107.9 . . ?
O12 C22 C21 106.8(3) . . ?
O12 C22 H29 110.4 . . ?
C21 C22 H29 110.4 . . ?
O12 C22 H30 110.4 . . ?
C21 C22 H30 110.4 . . ?
H29 C22 H30 108.6 . . ?
O8 C14 C13 106.5(3) . . ?
O8 C14 H45 110.4 . . ?
C13 C14 H45 110.4 . . ?
O8 C14 H46 110.4 . . ?
C13 C14 H46 110.4 . . ?
H45 C14 H46 108.6 . . ?
O10 C19 C20 110.0(3) . . ?
O10 C19 H35 109.7 . . ?
C20 C19 H35 109.7 . . ?
O10 C19 H36 109.7 . . ?
C20 C19 H36 109.7 . . ?
H35 C19 H36 108.2 . . ?
O9 C16 C15 107.3(3) . . ?
O9 C16 H41 110.3 . . ?
C15 C16 H41 110.3 . . ?
O9 C16 H42 110.3 . . ?
C15 C16 H42 110.3 . . ?
H41 C16 H42 108.5 . . ?
O8 C15 C16 106.1(3) . . ?
O8 C15 H43 110.5 . . ?
C16 C15 H43 110.5 . . ?
O8 C15 H44 110.5 . . ?
C16 C15 H44 110.5 . . ?
H43 C15 H44 108.7 . . ?
O10 C18 C17 112.1(3) . . ?
O10 C18 H37 109.2 . . ?
C17 C18 H37 109.2 . . ?
O10 C18 H38 109.2 . . ?
C17 C18 H38 109.2 . . ?
H37 C18 H38 107.9 . . ?
O9 C17 C18 111.5(3) . . ?
O9 C17 H39 109.3 . . ?
C18 C17 H39 109.3 . . ?
O9 C17 H40 109.3 . . ?
C18 C17 H40 109.3 . . ?
H39 C17 H40 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mn1 O1 C1 157.0(2) . . . . ?
O2 Mn1 O1 C1 -17.5(2) . . . . ?
O6 Mn1 O1 C1 156.0(3) . . . . ?
O3 Mn1 O1 C1 -28.5(3) . . . . ?
Br2 Mn1 O1 C1 65.2(2) . . . . ?
Br1 Mn1 O1 C1 -108.3(2) . . . . ?
O5 Mn1 O1 C12 25.0(3) . . . . ?
O2 Mn1 O1 C12 -149.5(2) . . . . ?
O6 Mn1 O1 C12 24.0(2) . . . . ?
O3 Mn1 O1 C12 -160.5(2) . . . . ?
Br2 Mn1 O1 C12 -66.8(2) . . . . ?
Br1 Mn1 O1 C12 119.7(2) . . . . ?
O5 Mn1 O2 C2 170.6(2) . . . . ?
O6 Mn1 O2 C2 -26.5(3) . . . . ?
O1 Mn1 O2 C2 -17.5(2) . . . . ?
O3 Mn1 O2 C2 155.2(3) . . . . ?
Br2 Mn1 O2 C2 -111.3(2) . . . . ?
Br1 Mn1 O2 C2 67.2(2) . . . . ?
O5 Mn1 O2 C3 34.4(3) . . . . ?
O6 Mn1 O2 C3 -162.8(2) . . . . ?
O1 Mn1 O2 C3 -153.7(3) . . . . ?
O3 Mn1 O2 C3 19.0(2) . . . . ?
Br2 Mn1 O2 C3 112.5(2) . . . . ?
Br1 Mn1 O2 C3 -69.0(2) . . . . ?
O5 Mn1 O6 C11 -169.7(3) . . . . ?
O2 Mn1 O6 C11 18.6(3) . . . . ?
O1 Mn1 O6 C11 9.5(2) . . . . ?
O3 Mn1 O6 C11 -164.8(2) . . . . ?
Br2 Mn1 O6 C11 100.5(2) . . . . ?
Br1 Mn1 O6 C11 -73.4(2) . . . . ?
O5 Mn1 O6 C10 -38.5(2) . . . . ?
O2 Mn1 O6 C10 149.9(2) . . . . ?
O1 Mn1 O6 C10 140.8(2) . . . . ?
O3 Mn1 O6 C10 -33.5(3) . . . . ?
Br2 Mn1 O6 C10 -128.3(2) . . . . ?
Br1 Mn1 O6 C10 57.9(2) . . . . ?
O5 Mn1 O3 C4 -158.5(2) . . . . ?
O2 Mn1 O3 C4 14.4(2) . . . . ?
O6 Mn1 O3 C4 -163.2(2) . . . . ?
O1 Mn1 O3 C4 25.3(3) . . . . ?
Br2 Mn1 O3 C4 -68.4(2) . . . . ?
Br1 Mn1 O3 C4 104.0(2) . . . . ?
O5 Mn1 O3 C5 70.9(3) . . . . ?
O2 Mn1 O3 C5 -116.1(3) . . . . ?
O6 Mn1 O3 C5 66.3(3) . . . . ?
O1 Mn1 O3 C5 -105.3(3) . . . . ?
Br2 Mn1 O3 C5 161.0(3) . . . . ?
Br1 Mn1 O3 C5 -26.6(3) . . . . ?
O2 Mn1 O5 C8 25.1(4) . . . . ?
O6 Mn1 O5 C8 -142.6(3) . . . . ?
O1 Mn1 O5 C8 -143.6(2) . . . . ?
O3 Mn1 O5 C8 39.9(3) . . . . ?
Br2 Mn1 O5 C8 -51.4(3) . . . . ?
Br1 Mn1 O5 C8 126.5(3) . . . . ?
O2 Mn1 O5 C9 -179.8(2) . . . . ?
O6 Mn1 O5 C9 12.5(2) . . . . ?
O1 Mn1 O5 C9 11.5(3) . . . . ?
O3 Mn1 O5 C9 -165.0(3) . . . . ?
Br2 Mn1 O5 C9 103.7(2) . . . . ?
Br1 Mn1 O5 C9 -78.4(2) . . . . ?
C9 O5 C8 C7 87.4(4) . . . . ?
Mn1 O5 C8 C7 -116.1(3) . . . . ?
C12 O1 C1 C2 177.8(3) . . . . ?
Mn1 O1 C1 C2 47.3(3) . . . . ?
C3 O2 C2 C1 -177.4(3) . . . . ?
Mn1 O2 C2 C1 47.7(4) . . . . ?
O1 C1 C2 O2 -61.4(4) . . . . ?
C11 O6 C10 C9 -167.5(3) . . . . ?
Mn1 O6 C10 C9 59.3(3) . . . . ?
C1 O1 C12 C11 176.9(3) . . . . ?
Mn1 O1 C12 C11 -52.3(3) . . . . ?
C4 O3 C5 C6 173.1(3) . . . . ?
Mn1 O3 C5 C6 -57.7(4) . . . . ?
C7 O4 C6 C5 124.2(4) . . . . ?
O3 C5 C6 O4 -69.1(4) . . . . ?
C5 O3 C4 C3 92.3(4) . . . . ?
Mn1 O3 C4 C3 -45.7(3) . . . . ?
C6 O4 C7 C8 -70.8(4) . . . . ?
O5 C8 C7 O4 82.9(4) . . . . ?
C8 O5 C9 C10 171.9(3) . . . . ?
Mn1 O5 C9 C10 14.0(4) . . . . ?
O6 C10 C9 O5 -47.1(4) . . . . ?
C2 O2 C3 C4 176.5(3) . . . . ?
Mn1 O2 C3 C4 -48.1(3) . . . . ?
O3 C4 C3 O2 63.8(4) . . . . ?
C10 O6 C11 C12 -168.4(3) . . . . ?
Mn1 O6 C11 C12 -39.4(3) . . . . ?
O1 C12 C11 O6 58.3(4) . . . . ?
O9 Mn2 O12 C23 146.4(3) . . . . ?
O7 Mn2 O12 C23 -16.0(2) . . . . ?
O8 Mn2 O12 C23 -27.4(3) . . . . ?
O11 Mn2 O12 C23 164.1(3) . . . . ?
Br3 Mn2 O12 C23 -110.6(2) . . . . ?
Br4 Mn2 O12 C23 69.6(2) . . . . ?
O9 Mn2 O12 C22 15.0(4) . . . . ?
O7 Mn2 O12 C22 -147.4(3) . . . . ?
O8 Mn2 O12 C22 -158.9(2) . . . . ?
O11 Mn2 O12 C22 32.7(2) . . . . ?
Br3 Mn2 O12 C22 117.9(2) . . . . ?
Br4 Mn2 O12 C22 -61.8(2) . . . . ?
O12 Mn2 O7 C24 -17.9(2) . . . . ?
O9 Mn2 O7 C24 174.2(2) . . . . ?
O8 Mn2 O7 C24 154.0(3) . . . . ?
O11 Mn2 O7 C24 -17.8(3) . . . . ?
Br3 Mn2 O7 C24 72.8(2) . . . . ?
Br4 Mn2 O7 C24 -108.7(2) . . . . ?
O12 Mn2 O7 C13 -156.0(3) . . . . ?
O9 Mn2 O7 C13 36.1(3) . . . . ?
O8 Mn2 O7 C13 15.9(3) . . . . ?
O11 Mn2 O7 C13 -155.9(2) . . . . ?
Br3 Mn2 O7 C13 -65.3(3) . . . . ?
Br4 Mn2 O7 C13 113.2(3) . . . . ?
O12 Mn2 O9 C17 -34.8(4) . . . . ?
O7 Mn2 O9 C17 120.9(3) . . . . ?
O8 Mn2 O9 C17 140.9(3) . . . . ?
O11 Mn2 O9 C17 -51.3(3) . . . . ?
Br3 Mn2 O9 C17 -137.3(3) . . . . ?
Br4 Mn2 O9 C17 43.2(3) . . . . ?
O12 Mn2 O9 C16 165.3(3) . . . . ?
O7 Mn2 O9 C16 -39.1(3) . . . . ?
O8 Mn2 O9 C16 -19.1(2) . . . . ?
O11 Mn2 O9 C16 148.8(3) . . . . ?
Br3 Mn2 O9 C16 62.8(2) . . . . ?
Br4 Mn2 O9 C16 -116.7(2) . . . . ?
O12 Mn2 O11 C21 -1.8(2) . . . . ?
O9 Mn2 O11 C21 169.9(2) . . . . ?
O7 Mn2 O11 C21 -1.9(3) . . . . ?
O8 Mn2 O11 C21 -165.4(2) . . . . ?
Br3 Mn2 O11 C21 -95.7(2) . . . . ?
Br4 Mn2 O11 C21 85.9(2) . . . . ?
O12 Mn2 O11 C20 132.6(3) . . . . ?
O9 Mn2 O11 C20 -55.8(3) . . . . ?
O7 Mn2 O11 C20 132.4(3) . . . . ?
O8 Mn2 O11 C20 -31.1(4) . . . . ?
Br3 Mn2 O11 C20 38.6(3) . . . . ?
Br4 Mn2 O11 C20 -139.8(3) . . . . ?
O12 Mn2 O8 C15 162.9(3) . . . . ?
O9 Mn2 O8 C15 -13.9(3) . . . . ?
O7 Mn2 O8 C15 151.3(3) . . . . ?
O11 Mn2 O8 C15 -40.2(4) . . . . ?
Br3 Mn2 O8 C15 -110.6(3) . . . . ?
Br4 Mn2 O8 C15 68.1(3) . . . . ?
O12 Mn2 O8 C14 28.1(3) . . . . ?
O9 Mn2 O8 C14 -148.8(3) . . . . ?
O7 Mn2 O8 C14 16.5(2) . . . . ?
O11 Mn2 O8 C14 -175.1(2) . . . . ?
Br3 Mn2 O8 C14 114.6(2) . . . . ?
Br4 Mn2 O8 C14 -66.7(2) . . . . ?
C24 O7 C13 C14 178.6(3) . . . . ?
Mn2 O7 C13 C14 -43.8(4) . . . . ?
C22 O12 C23 C24 176.7(3) . . . . ?
Mn2 O12 C23 C24 45.4(4) . . . . ?
C13 O7 C24 C23 -174.4(3) . . . . ?
Mn2 O7 C24 C23 46.7(4) . . . . ?
O12 C23 C24 O7 -59.1(4) . . . . ?
C20 O11 C21 C22 -170.5(3) . . . . ?
Mn2 O11 C21 C22 -27.7(3) . . . . ?
C21 O11 C20 C19 179.1(3) . . . . ?
Mn2 O11 C20 C19 43.7(4) . . . . ?
C23 O12 C22 C21 168.0(3) . . . . ?
Mn2 O12 C22 C21 -60.3(3) . . . . ?
O11 C21 C22 O12 56.4(4) . . . . ?
C15 O8 C14 C13 -179.5(3) . . . . ?
Mn2 O8 C14 C13 -44.1(4) . . . . ?
O7 C13 C14 O8 55.0(4) . . . . ?
C18 O10 C19 C20 -136.1(3) . . . . ?
O11 C20 C19 O10 73.7(4) . . . . ?
C17 O9 C16 C15 -114.9(4) . . . . ?
Mn2 O9 C16 C15 47.8(4) . . . . ?
C14 O8 C15 C16 178.1(3) . . . . ?
Mn2 O8 C15 C16 42.3(4) . . . . ?
O9 C16 C15 O8 -57.8(4) . . . . ?
C19 O10 C18 C17 75.6(4) . . . . ?
C16 O9 C17 C18 -85.2(4) . . . . ?
Mn2 O9 C17 C18 115.1(3) . . . . ?
O10 C18 C17 O9 -74.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.148
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1449232'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        Mn3Br6(18-crown-6)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Br6 Mn3 O12'
_chemical_formula_weight         1172.90

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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   16.802(3)
_cell_length_b                   10.888(2)
_cell_length_c                   21.772(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.28(3)
_cell_angle_gamma                90.00
_cell_volume                     3972.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6060
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    7.04
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_T_max  0.3961
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 II'
_diffrn_measurement_method       'image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            140538
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         28.28
_reflns_number_total             9861
_reflns_number_gt                7194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (STOE)'
_computing_cell_refinement       'CELL, SELECT (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND, Crystal Impact'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0846P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9861
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.58802(5) 0.86764(7) -0.14989(4) 0.05252(19) Uani 1 1 d . . .
Mn2 Mn 0.70225(4) 0.64721(7) 0.02457(3) 0.04541(17) Uani 1 1 d . . .
Mn3 Mn 0.47836(5) 1.36917(7) -0.32859(3) 0.05022(19) Uani 1 1 d . . .
Br1 Br 0.63952(4) 1.06230(5) -0.10152(3) 0.06675(18) Uani 1 1 d . . .
Br2 Br 0.65500(3) 0.84659(5) -0.24887(3) 0.05598(15) Uani 1 1 d . . .
Br3 Br 0.43936(4) 0.86379(6) -0.16613(3) 0.06315(16) Uani 1 1 d . . .
Br4 Br 0.62026(4) 0.67075(5) -0.08884(3) 0.06031(16) Uani 1 1 d . . .
Br5 Br 0.77878(3) 0.62386(6) 0.13199(2) 0.05944(16) Uani 1 1 d . . .
Br6 Br 0.41834(4) 1.33876(6) -0.43681(3) 0.06955(18) Uani 1 1 d . . .
O1 O 0.7175(3) 0.8512(3) 0.01809(19) 0.0666(10) Uani 1 1 d . . .
O2 O 0.8219(2) 0.6847(4) -0.01946(17) 0.0633(10) Uani 1 1 d . . .
O3 O 0.7254(3) 0.4541(4) -0.0124(2) 0.0782(13) Uani 1 1 d . . .
O4 O 0.6061(3) 0.5103(5) 0.0503(2) 0.0820(14) Uani 1 1 d . . .
O5 O 0.6020(2) 0.7490(5) 0.0703(2) 0.0800(13) Uani 1 1 d . . .
O6 O 0.9006(5) 0.4517(9) -0.0454(3) 0.136(3) Uani 1 1 d . . .
O7 O 0.5630(2) 1.4001(4) -0.24353(17) 0.0615(9) Uani 1 1 d . . .
O8 O 0.5778(3) 1.2184(4) -0.32671(19) 0.0673(10) Uani 1 1 d . . .
O9 O 0.4334(3) 1.1798(5) -0.2965(2) 0.0790(12) Uani 1 1 d . . .
O10 O 0.3687(3) 1.3845(5) -0.2698(2) 0.0821(13) Uani 1 1 d . . .
O11 O 0.4382(3) 1.5670(4) -0.3243(2) 0.0834(14) Uani 1 1 d . . .
O12 O 0.5807(3) 1.4920(4) -0.35855(18) 0.0689(11) Uani 1 1 d . . .
C1 C 0.7963(5) 0.8934(6) 0.0069(4) 0.089(2) Uani 1 1 d . . .
H1A H 0.8323 0.8891 0.0450 0.107 Uiso 1 1 calc R . .
H1B H 0.7947 0.9792 -0.0082 0.107 Uiso 1 1 calc R . .
C2 C 0.8231(5) 0.8103(7) -0.0399(3) 0.087(2) Uani 1 1 d . . .
H2A H 0.7879 0.8192 -0.0782 0.105 Uiso 1 1 calc R . .
H2B H 0.8780 0.8327 -0.0493 0.105 Uiso 1 1 calc R . .
C3 C 0.8973(4) 0.6419(9) 0.0089(3) 0.095(3) Uani 1 1 d . . .
H3A H 0.9063 0.6785 0.0505 0.114 Uiso 1 1 calc R . .
H3B H 0.9410 0.6695 -0.0160 0.114 Uiso 1 1 calc R . .
C4 C 0.8993(4) 0.5065(10) 0.0140(3) 0.101(3) Uani 1 1 d . . .
H4A H 0.9474 0.4811 0.0400 0.121 Uiso 1 1 calc R . .
H4B H 0.8518 0.4777 0.0341 0.121 Uiso 1 1 calc R . .
C5 C 0.8391(10) 0.3765(13) -0.0626(5) 0.176(8) Uani 1 1 d . . .
H5A H 0.8364 0.3117 -0.0309 0.211 Uiso 1 1 calc R . .
H5B H 0.8508 0.3356 -0.1015 0.211 Uiso 1 1 calc R . .
C6 C 0.7619(6) 0.4331(8) -0.0715(3) 0.122(4) Uani 1 1 d . . .
H6A H 0.7263 0.3799 -0.0982 0.146 Uiso 1 1 calc R . .
H6B H 0.7672 0.5127 -0.0928 0.146 Uiso 1 1 calc R . .
C7 C 0.6796(7) 0.3520(7) 0.0097(5) 0.118(4) Uani 1 1 d . . .
H7A H 0.7152 0.2815 0.0203 0.141 Uiso 1 1 calc R . .
H7B H 0.6385 0.3256 -0.0226 0.141 Uiso 1 1 calc R . .
C8 C 0.6408(6) 0.3957(8) 0.0657(4) 0.116(4) Uani 1 1 d . . .
H8A H 0.5995 0.3367 0.0770 0.139 Uiso 1 1 calc R . .
H8B H 0.6811 0.4043 0.1011 0.139 Uiso 1 1 calc R . .
C9 C 0.5546(5) 0.5579(11) 0.0947(4) 0.117(4) Uani 1 1 d . . .
H9A H 0.5833 0.5630 0.1360 0.141 Uiso 1 1 calc R . .
H9B H 0.5071 0.5047 0.0972 0.141 Uiso 1 1 calc R . .
C10 C 0.5306(5) 0.6827(12) 0.0719(5) 0.122(4) Uani 1 1 d . . .
H10A H 0.5026 0.6778 0.0304 0.147 Uiso 1 1 calc R . .
H10B H 0.4947 0.7223 0.1001 0.147 Uiso 1 1 calc R . .
C11 C 0.5926(5) 0.8768(8) 0.0523(4) 0.098(3) Uani 1 1 d . . .
H11A H 0.5668 0.8836 0.0101 0.117 Uiso 1 1 calc R . .
H11B H 0.5596 0.9211 0.0809 0.117 Uiso 1 1 calc R . .
C12 C 0.6728(6) 0.9269(7) 0.0552(3) 0.096(3) Uani 1 1 d . . .
H12A H 0.6719 1.0123 0.0396 0.116 Uiso 1 1 calc R . .
H12B H 0.6965 0.9269 0.0982 0.116 Uiso 1 1 calc R . .
C13 C 0.5986(5) 1.2867(7) -0.2221(3) 0.086(2) Uani 1 1 d . . .
H13A H 0.5578 1.2348 -0.2043 0.103 Uiso 1 1 calc R . .
H13B H 0.6412 1.3039 -0.1893 0.103 Uiso 1 1 calc R . .
C14 C 0.6340(4) 1.2177(7) -0.2745(4) 0.094(2) Uani 1 1 d . . .
H14A H 0.6842 1.2577 -0.2848 0.112 Uiso 1 1 calc R . .
H14B H 0.6463 1.1321 -0.2618 0.112 Uiso 1 1 calc R . .
C15 C 0.5422(5) 1.1025(6) -0.3413(3) 0.0800(19) Uani 1 1 d . . .
H15A H 0.5839 1.0380 -0.3396 0.096 Uiso 1 1 calc R . .
H15B H 0.5163 1.1046 -0.3837 0.096 Uiso 1 1 calc R . .
C16 C 0.4838(4) 1.0739(6) -0.2984(4) 0.0805(19) Uani 1 1 d . . .
H16A H 0.4522 1.0010 -0.3123 0.097 Uiso 1 1 calc R . .
H16B H 0.5102 1.0567 -0.2571 0.097 Uiso 1 1 calc R . .
C17 C 0.3707(5) 1.1674(9) -0.2589(4) 0.101(3) Uani 1 1 d . . .
H17A H 0.3904 1.1681 -0.2149 0.121 Uiso 1 1 calc R . .
H17B H 0.3414 1.0898 -0.2678 0.121 Uiso 1 1 calc R . .
C18 C 0.3192(4) 1.2739(9) -0.2736(4) 0.100(3) Uani 1 1 d . . .
H18A H 0.2930 1.2653 -0.3157 0.120 Uiso 1 1 calc R . .
H18B H 0.2772 1.2794 -0.2442 0.120 Uiso 1 1 calc R . .
C19 C 0.3243(5) 1.4912(9) -0.2781(4) 0.105(3) Uani 1 1 d . . .
H19A H 0.2889 1.5013 -0.2441 0.126 Uiso 1 1 calc R . .
H19B H 0.2908 1.4874 -0.3174 0.126 Uiso 1 1 calc R . .
C20 C 0.3802(6) 1.5951(8) -0.2790(3) 0.101(3) Uani 1 1 d . . .
H20A H 0.3509 1.6715 -0.2906 0.122 Uiso 1 1 calc R . .
H20B H 0.4080 1.6067 -0.2377 0.122 Uiso 1 1 calc R . .
C21 C 0.4856(6) 1.6605(7) -0.3386(4) 0.101(3) Uani 1 1 d . . .
H21A H 0.5153 1.6928 -0.3010 0.121 Uiso 1 1 calc R . .
H21B H 0.4534 1.7280 -0.3582 0.121 Uiso 1 1 calc R . .
C22 C 0.5435(6) 1.6094(9) -0.3831(4) 0.113(4) Uani 1 1 d . . .
H22A H 0.5146 1.5938 -0.4237 0.136 Uiso 1 1 calc R . .
H22B H 0.5859 1.6705 -0.3890 0.136 Uiso 1 1 calc R . .
C23 C 0.6448(4) 1.5089(6) -0.3120(3) 0.0686(15) Uani 1 1 d . . .
H23A H 0.6694 1.5904 -0.3176 0.082 Uiso 1 1 calc R . .
H23B H 0.6861 1.4457 -0.3171 0.082 Uiso 1 1 calc R . .
C24 C 0.6176(4) 1.5004(5) -0.2488(3) 0.0648(14) Uani 1 1 d . . .
H24A H 0.6644 1.4889 -0.2190 0.078 Uiso 1 1 calc R . .
H24B H 0.5911 1.5782 -0.2385 0.078 Uiso 1 1 calc R . .


_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 Br1 2.4928(11) . ?
Mn1 Br3 2.4967(12) . ?
Mn1 Br2 2.5150(12) . ?
Mn1 Br4 2.5589(10) . ?
Mn2 O1 2.241(4) . ?
Mn2 O3 2.295(4) . ?
Mn2 O4 2.298(4) . ?
Mn2 O5 2.304(4) . ?
Mn2 O2 2.327(4) . ?
Mn2 Br5 2.5959(12) . ?
Mn2 Br4 2.7482(12) . ?
Mn3 O11 2.261(4) . ?
Mn3 O7 2.274(4) . ?
Mn3 O12 2.310(4) . ?
Mn3 O9 2.321(5) . ?
Mn3 O10 2.327(4) . ?
Mn3 O8 2.341(4) . ?
Mn3 Br6 2.5147(11) . ?
O1 C12 1.409(8) . ?
O1 C1 1.440(9) . ?
O2 C2 1.439(8) . ?
O2 C3 1.445(8) . ?
O3 C7 1.454(10) . ?
O3 C6 1.483(10) . ?
O4 C8 1.407(11) . ?
O4 C9 1.442(10) . ?
O5 C10 1.403(10) . ?
O5 C11 1.451(9) . ?
O6 C5 1.350(17) . ?
O6 C4 1.427(10) . ?
O7 C13 1.436(8) . ?
O7 C24 1.437(7) . ?
O8 C15 1.422(8) . ?
O8 C14 1.422(8) . ?
O9 C17 1.389(8) . ?
O9 C16 1.433(8) . ?
O10 C19 1.384(9) . ?
O10 C18 1.462(9) . ?
O11 C21 1.344(10) . ?
O11 C20 1.470(9) . ?
O12 C23 1.434(7) . ?
O12 C22 1.504(9) . ?
C1 C2 1.459(12) . ?
C3 C4 1.479(12) . ?
C5 C6 1.435(15) . ?
C7 C8 1.503(15) . ?
C9 C10 1.491(14) . ?
C11 C12 1.450(12) . ?
C13 C14 1.522(11) . ?
C15 C16 1.439(10) . ?
C17 C18 1.467(12) . ?
C19 C20 1.471(13) . ?
C21 C22 1.530(13) . ?
C23 C24 1.485(9) . ?

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
Br1 Mn1 Br3 112.72(4) . . ?
Br1 Mn1 Br2 106.03(4) . . ?
Br3 Mn1 Br2 112.58(4) . . ?
Br1 Mn1 Br4 116.07(4) . . ?
Br3 Mn1 Br4 103.31(4) . . ?
Br2 Mn1 Br4 106.13(4) . . ?
O1 Mn2 O3 149.60(18) . . ?
O1 Mn2 O4 138.07(19) . . ?
O3 Mn2 O4 68.4(2) . . ?
O1 Mn2 O5 68.98(19) . . ?
O3 Mn2 O5 137.79(19) . . ?
O4 Mn2 O5 69.9(2) . . ?
O1 Mn2 O2 72.18(16) . . ?
O3 Mn2 O2 80.90(18) . . ?
O4 Mn2 O2 149.18(19) . . ?
O5 Mn2 O2 140.88(18) . . ?
O1 Mn2 Br5 95.89(11) . . ?
O3 Mn2 Br5 98.12(11) . . ?
O4 Mn2 Br5 91.55(11) . . ?
O5 Mn2 Br5 89.26(12) . . ?
O2 Mn2 Br5 90.19(10) . . ?
O1 Mn2 Br4 84.43(11) . . ?
O3 Mn2 Br4 81.76(10) . . ?
O4 Mn2 Br4 87.99(11) . . ?
O5 Mn2 Br4 90.53(12) . . ?
O2 Mn2 Br4 90.23(10) . . ?
Br5 Mn2 Br4 179.53(4) . . ?
O11 Mn3 O7 89.74(16) . . ?
O11 Mn3 O12 72.02(19) . . ?
O7 Mn3 O12 73.20(14) . . ?
O11 Mn3 O9 136.8(2) . . ?
O7 Mn3 O9 94.80(16) . . ?
O12 Mn3 O9 149.86(17) . . ?
O11 Mn3 O10 70.0(2) . . ?
O7 Mn3 O10 90.83(16) . . ?
O12 Mn3 O10 138.63(18) . . ?
O9 Mn3 O10 66.99(18) . . ?
O11 Mn3 O8 151.92(18) . . ?
O7 Mn3 O8 71.78(15) . . ?
O12 Mn3 O8 82.27(16) . . ?
O9 Mn3 O8 67.65(17) . . ?
O10 Mn3 O8 129.38(16) . . ?
O11 Mn3 Br6 93.69(12) . . ?
O7 Mn3 Br6 164.83(11) . . ?
O12 Mn3 Br6 93.81(10) . . ?
O9 Mn3 Br6 92.80(12) . . ?
O10 Mn3 Br6 104.24(13) . . ?
O8 Mn3 Br6 99.20(11) . . ?
Mn1 Br4 Mn2 128.12(3) . . ?
C12 O1 C1 116.5(6) . . ?
C12 O1 Mn2 118.4(5) . . ?
C1 O1 Mn2 116.0(4) . . ?
C2 O2 C3 114.0(6) . . ?
C2 O2 Mn2 109.1(4) . . ?
C3 O2 Mn2 121.6(4) . . ?
C7 O3 C6 115.6(7) . . ?
C7 O3 Mn2 118.4(5) . . ?
C6 O3 Mn2 122.5(4) . . ?
C8 O4 C9 114.7(7) . . ?
C8 O4 Mn2 110.3(5) . . ?
C9 O4 Mn2 113.5(5) . . ?
C10 O5 C11 115.1(7) . . ?
C10 O5 Mn2 114.7(5) . . ?
C11 O5 Mn2 114.4(4) . . ?
C5 O6 C4 116.2(9) . . ?
C13 O7 C24 115.3(5) . . ?
C13 O7 Mn3 111.0(3) . . ?
C24 O7 Mn3 114.3(3) . . ?
C15 O8 C14 114.7(5) . . ?
C15 O8 Mn3 109.3(4) . . ?
C14 O8 Mn3 116.6(4) . . ?
C17 O9 C16 114.5(6) . . ?
C17 O9 Mn3 122.8(5) . . ?
C16 O9 Mn3 120.0(4) . . ?
C19 O10 C18 112.7(7) . . ?
C19 O10 Mn3 115.4(5) . . ?
C18 O10 Mn3 112.3(4) . . ?
C21 O11 C20 115.6(7) . . ?
C21 O11 Mn3 121.9(5) . . ?
C20 O11 Mn3 116.2(5) . . ?
C23 O12 C22 114.3(5) . . ?
C23 O12 Mn3 114.2(3) . . ?
C22 O12 Mn3 107.2(4) . . ?
O1 C1 C2 104.8(5) . . ?
O2 C2 C1 111.2(6) . . ?
O2 C3 C4 111.6(6) . . ?
O6 C4 C3 110.5(7) . . ?
O6 C5 C6 116.2(10) . . ?
C5 C6 O3 112.2(6) . . ?
O3 C7 C8 107.4(6) . . ?
O4 C8 C7 106.4(6) . . ?
O4 C9 C10 105.5(7) . . ?
O5 C10 C9 105.5(7) . . ?
C12 C11 O5 105.5(6) . . ?
O1 C12 C11 106.8(6) . . ?
O7 C13 C14 110.9(5) . . ?
O8 C14 C13 108.9(5) . . ?
O8 C15 C16 110.0(6) . . ?
O9 C16 C15 106.1(5) . . ?
O9 C17 C18 104.8(7) . . ?
O10 C18 C17 108.4(6) . . ?
O10 C19 C20 108.1(7) . . ?
O11 C20 C19 107.7(6) . . ?
O11 C21 C22 106.7(7) . . ?
O12 C22 C21 110.5(6) . . ?
O12 C23 C24 112.3(5) . . ?
O7 C24 C23 111.3(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.142
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1449233'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Mn3Br6(18-crown-6)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Br6 Mn3 O6'
_chemical_formula_weight         908.59

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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.4459(17)
_cell_length_b                   13.981(3)
_cell_length_c                   10.684(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.90(3)
_cell_angle_gamma                90.00
_cell_volume                     1170.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5280
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.65

_exptl_crystal_description       column
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    11.859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1191
_exptl_absorpt_correction_T_max  0.2948
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 II'
_diffrn_measurement_method       'image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22370
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         29.18
_reflns_number_total             3153
_reflns_number_gt                2584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (STOE)'
_computing_cell_refinement       'CELL, SELECT (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND, Crystal Impact'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1116P)²+0.0000P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0247(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3153
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Br1 Br 0.80455(7) 0.02942(5) 0.00377(6) 0.0431(2) Uani 1 1 d . . .
Br3 Br 0.57364(8) 0.08399(4) 0.25541(6) 0.0427(2) Uani 1 1 d . . .
Br2 Br 0.41924(8) 0.16875(4) -0.13784(6) 0.0427(2) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.0000 0.0000 0.0406(3) Uani 1 2 d S . .
Mn2 Mn 0.60713(11) 0.06667(6) -0.24873(9) 0.0386(2) Uani 1 1 d . . .
O2 O 0.4381(5) 0.1302(3) -0.4431(4) 0.0389(8) Uani 1 1 d . . .
O1 O 0.7582(5) 0.1848(3) -0.2925(4) 0.0395(8) Uani 1 1 d . . .
O3 O 0.7985(5) -0.0010(3) -0.3278(4) 0.0415(8) Uani 1 1 d . . .
C1 C 0.6754(8) 0.2299(4) -0.4224(6) 0.0456(13) Uani 1 1 d . . .
H5 H 0.7009 0.1945 -0.4929 0.055 Uiso 1 1 calc R . .
H6 H 0.7161 0.2966 -0.4201 0.055 Uiso 1 1 calc R . .
C4 C 0.9300(7) 0.1505(4) -0.2718(6) 0.0430(12) Uani 1 1 d . . .
H11 H 0.9933 0.1377 -0.1747 0.052 Uiso 1 1 calc R . .
H12 H 0.9925 0.2004 -0.3005 0.052 Uiso 1 1 calc R . .
C5 C 0.9208(8) 0.0604(4) -0.3515(7) 0.0450(12) Uani 1 1 d . . .
H9 H 0.8842 0.0753 -0.4488 0.054 Uiso 1 1 calc R . .
H10 H 1.0339 0.0290 -0.3215 0.054 Uiso 1 1 calc R . .
C3 C 0.2543(7) 0.1216(4) -0.4932(6) 0.0410(11) Uani 1 1 d . . .
H1 H 0.2044 0.1821 -0.4766 0.049 Uiso 1 1 calc R . .
H2 H 0.2223 0.0699 -0.4439 0.049 Uiso 1 1 calc R . .
C6 C 0.8177(8) -0.0997(4) -0.3574(6) 0.0425(12) Uani 1 1 d . . .
H7 H 0.7595 -0.1403 -0.3118 0.051 Uiso 1 1 calc R . .
H8 H 0.9405 -0.1164 -0.3201 0.051 Uiso 1 1 calc R . .
C2 C 0.4855(8) 0.2285(4) -0.4521(6) 0.0434(12) Uani 1 1 d . . .
H3 H 0.4591 0.2684 -0.3858 0.052 Uiso 1 1 calc R . .
H4 H 0.4217 0.2541 -0.5435 0.052 Uiso 1 1 calc R . .


_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
Br1 Mn1 2.5903(8) . ?
Br1 Mn2 2.6407(14) . ?
Br3 Mn2 2.5868(11) 3_655 ?
Br3 Mn1 2.8188(8) . ?
Br2 Mn2 2.7132(12) . ?
Br2 Mn1 2.7297(7) . ?
Mn1 Br1 2.5903(8) 3_655 ?
Mn1 Br2 2.7296(7) 3_655 ?
Mn1 Br3 2.8188(8) 3_655 ?
Mn1 Mn2 3.2470(11) 3_655 ?
Mn1 Mn2 3.2470(11) . ?
Mn2 O2 2.220(4) . ?
Mn2 O1 2.241(4) . ?
Mn2 O3 2.289(4) . ?
Mn2 Br3 2.5869(11) 3_655 ?
O2 C2 1.445(7) . ?
O2 C3 1.446(7) . ?
O1 C1 1.446(7) . ?
O1 C4 1.464(7) . ?
O3 C5 1.436(7) . ?
O3 C6 1.439(7) . ?
C1 C2 1.515(9) . ?
C1 H5 0.9900 . ?
C1 H6 0.9900 . ?
C4 C5 1.506(8) . ?
C4 H11 0.9900 . ?
C4 H12 0.9900 . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C3 C6 1.512(8) 3_654 ?
C3 H1 0.9900 . ?
C3 H2 0.9900 . ?
C6 C3 1.513(8) 3_654 ?
C6 H7 0.9900 . ?
C6 H8 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?

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
Mn1 Br1 Mn2 76.73(4) . . ?
Mn2 Br3 Mn1 73.69(3) 3_655 . ?
Mn2 Br2 Mn1 73.25(3) . . ?
Br1 Mn1 Br1 180.0 . 3_655 ?
Br1 Mn1 Br2 94.70(2) . 3_655 ?
Br1 Mn1 Br2 85.30(2) 3_655 3_655 ?
Br1 Mn1 Br2 85.30(2) . . ?
Br1 Mn1 Br2 94.70(2) 3_655 . ?
Br2 Mn1 Br2 180.0 3_655 . ?
Br1 Mn1 Br3 86.59(3) . 3_655 ?
Br1 Mn1 Br3 93.41(3) 3_655 3_655 ?
Br2 Mn1 Br3 94.74(2) 3_655 3_655 ?
Br2 Mn1 Br3 85.26(2) . 3_655 ?
Br1 Mn1 Br3 93.41(3) . . ?
Br1 Mn1 Br3 86.59(3) 3_655 . ?
Br2 Mn1 Br3 85.26(2) 3_655 . ?
Br2 Mn1 Br3 94.74(2) . . ?
Br3 Mn1 Br3 180.0 3_655 . ?
Br1 Mn1 Mn2 127.67(3) . 3_655 ?
Br1 Mn1 Mn2 52.33(3) 3_655 3_655 ?
Br2 Mn1 Mn2 53.14(2) 3_655 3_655 ?
Br2 Mn1 Mn2 126.86(2) . 3_655 ?
Br3 Mn1 Mn2 130.12(2) 3_655 3_655 ?
Br3 Mn1 Mn2 49.87(2) . 3_655 ?
Br1 Mn1 Mn2 52.33(3) . . ?
Br1 Mn1 Mn2 127.67(3) 3_655 . ?
Br2 Mn1 Mn2 126.86(2) 3_655 . ?
Br2 Mn1 Mn2 53.14(2) . . ?
Br3 Mn1 Mn2 49.88(2) 3_655 . ?
Br3 Mn1 Mn2 130.13(2) . . ?
Mn2 Mn1 Mn2 180.0 3_655 . ?
O2 Mn2 O1 74.18(15) . . ?
O2 Mn2 O3 96.70(16) . . ?
O1 Mn2 O3 72.06(15) . . ?
O2 Mn2 Br3 97.66(11) . 3_655 ?
O1 Mn2 Br3 166.11(11) . 3_655 ?
O3 Mn2 Br3 98.29(11) . 3_655 ?
O2 Mn2 Br1 167.21(11) . . ?
O1 Mn2 Br1 99.60(11) . . ?
O3 Mn2 Br1 91.81(11) . . ?
Br3 Mn2 Br1 90.51(4) 3_655 . ?
O2 Mn2 Br2 85.47(11) . . ?
O1 Mn2 Br2 100.06(11) . . ?
O3 Mn2 Br2 170.76(11) . . ?
Br3 Mn2 Br2 90.29(4) 3_655 . ?
Br1 Mn2 Br2 84.66(4) . . ?
O2 Mn2 Mn1 127.03(11) . . ?
O1 Mn2 Mn1 137.45(11) . . ?
O3 Mn2 Mn1 129.35(11) . . ?
Br3 Mn2 Mn1 56.43(2) 3_655 . ?
Br1 Mn2 Mn1 50.94(2) . . ?
Br2 Mn2 Mn1 53.61(2) . . ?
C2 O2 C3 109.9(4) . . ?
C2 O2 Mn2 110.2(3) . . ?
C3 O2 Mn2 122.7(3) . . ?
C1 O1 C4 112.7(5) . . ?
C1 O1 Mn2 114.4(3) . . ?
C4 O1 Mn2 109.7(3) . . ?
C5 O3 C6 112.8(5) . . ?
C5 O3 Mn2 118.1(3) . . ?
C6 O3 Mn2 129.1(4) . . ?
O1 C1 C2 106.9(5) . . ?
O1 C1 H5 110.3 . . ?
C2 C1 H5 110.3 . . ?
O1 C1 H6 110.3 . . ?
C2 C1 H6 110.3 . . ?
H5 C1 H6 108.6 . . ?
O1 C4 C5 110.4(5) . . ?
O1 C4 H11 109.6 . . ?
C5 C4 H11 109.6 . . ?
O1 C4 H12 109.6 . . ?
C5 C4 H12 109.6 . . ?
H11 C4 H12 108.1 . . ?
O3 C5 C4 106.8(5) . . ?
O3 C5 H9 110.4 . . ?
C4 C5 H9 110.4 . . ?
O3 C5 H10 110.4 . . ?
C4 C5 H10 110.4 . . ?
H9 C5 H10 108.6 . . ?
O2 C3 C6 111.2(5) . 3_654 ?
O2 C3 H1 109.4 . . ?
C6 C3 H1 109.4 3_654 . ?
O2 C3 H2 109.4 . . ?
C6 C3 H2 109.4 3_654 . ?
H1 C3 H2 108.0 . . ?
O3 C6 C3 113.1(5) . 3_654 ?
O3 C6 H7 109.0 . . ?
C3 C6 H7 109.0 3_654 . ?
O3 C6 H8 109.0 . . ?
C3 C6 H8 109.0 3_654 . ?
H7 C6 H8 107.8 . . ?
O2 C2 C1 107.2(5) . . ?
O2 C2 H3 110.3 . . ?
C1 C2 H3 110.3 . . ?
O2 C2 H4 110.3 . . ?
C1 C2 H4 110.3 . . ?
H3 C2 H4 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 Br1 Mn1 Br1 -122.2(17) . . . 3_655 ?
Mn2 Br1 Mn1 Br2 134.17(3) . . . 3_655 ?
Mn2 Br1 Mn1 Br2 -45.83(3) . . . . ?
Mn2 Br1 Mn1 Br3 39.69(3) . . . 3_655 ?
Mn2 Br1 Mn1 Br3 -140.31(3) . . . . ?
Mn2 Br1 Mn1 Mn2 180.0 . . . 3_655 ?
Mn2 Br2 Mn1 Br1 45.20(3) . . . . ?
Mn2 Br2 Mn1 Br1 -134.80(3) . . . 3_655 ?
Mn2 Br2 Mn1 Br2 122.88(2) . . . 3_655 ?
Mn2 Br2 Mn1 Br3 -41.75(3) . . . 3_655 ?
Mn2 Br2 Mn1 Br3 138.25(3) . . . . ?
Mn2 Br2 Mn1 Mn2 180.0 . . . 3_655 ?
Mn2 Br3 Mn1 Br1 -138.62(3) 3_655 . . . ?
Mn2 Br3 Mn1 Br1 41.38(3) 3_655 . . 3_655 ?
Mn2 Br3 Mn1 Br2 -44.17(3) 3_655 . . 3_655 ?
Mn2 Br3 Mn1 Br2 135.83(3) 3_655 . . . ?
Mn2 Br3 Mn1 Br3 4(5) 3_655 . . 3_655 ?
Mn2 Br3 Mn1 Mn2 180.0 3_655 . . . ?
Mn1 Br1 Mn2 O2 85.9(5) . . . . ?
Mn1 Br1 Mn2 O1 145.58(11) . . . . ?
Mn1 Br1 Mn2 O3 -142.31(11) . . . . ?
Mn1 Br1 Mn2 Br3 -44.00(3) . . . 3_655 ?
Mn1 Br1 Mn2 Br2 46.25(2) . . . . ?
Mn1 Br2 Mn2 O2 143.98(10) . . . . ?
Mn1 Br2 Mn2 O1 -142.99(11) . . . . ?
Mn1 Br2 Mn2 O3 -112.0(7) . . . . ?
Mn1 Br2 Mn2 Br3 46.32(3) . . . 3_655 ?
Mn1 Br2 Mn2 Br1 -44.16(2) . . . . ?
Br1 Mn1 Mn2 O2 -163.95(14) . . . . ?
Br1 Mn1 Mn2 O2 16.05(14) 3_655 . . . ?
Br2 Mn1 Mn2 O2 132.75(13) 3_655 . . . ?
Br2 Mn1 Mn2 O2 -47.25(13) . . . . ?
Br3 Mn1 Mn2 O2 72.53(13) 3_655 . . . ?
Br3 Mn1 Mn2 O2 -107.47(13) . . . . ?
Mn2 Mn1 Mn2 O2 126(13) 3_655 . . . ?
Br1 Mn1 Mn2 O1 -55.50(16) . . . . ?
Br1 Mn1 Mn2 O1 124.50(16) 3_655 . . . ?
Br2 Mn1 Mn2 O1 -118.80(16) 3_655 . . . ?
Br2 Mn1 Mn2 O1 61.20(16) . . . . ?
Br3 Mn1 Mn2 O1 -179.02(16) 3_655 . . . ?
Br3 Mn1 Mn2 O1 0.98(16) . . . . ?
Mn2 Mn1 Mn2 O1 -126(13) 3_655 . . . ?
Br1 Mn1 Mn2 O3 52.21(14) . . . . ?
Br1 Mn1 Mn2 O3 -127.80(14) 3_655 . . . ?
Br2 Mn1 Mn2 O3 -11.10(15) 3_655 . . . ?
Br2 Mn1 Mn2 O3 168.90(15) . . . . ?
Br3 Mn1 Mn2 O3 -71.32(14) 3_655 . . . ?
Br3 Mn1 Mn2 O3 108.68(14) . . . . ?
Mn2 Mn1 Mn2 O3 -18(13) 3_655 . . . ?
Br1 Mn1 Mn2 Br3 123.52(4) . . . 3_655 ?
Br1 Mn1 Mn2 Br3 -56.48(4) 3_655 . . 3_655 ?
Br2 Mn1 Mn2 Br3 60.22(4) 3_655 . . 3_655 ?
Br2 Mn1 Mn2 Br3 -119.78(4) . . . 3_655 ?
Br3 Mn1 Mn2 Br3 180.0 . . . 3_655 ?
Mn2 Mn1 Mn2 Br3 53(13) 3_655 . . 3_655 ?
Br1 Mn1 Mn2 Br1 180.0 3_655 . . . ?
Br2 Mn1 Mn2 Br1 -63.30(3) 3_655 . . . ?
Br2 Mn1 Mn2 Br1 116.70(3) . . . . ?
Br3 Mn1 Mn2 Br1 -123.52(4) 3_655 . . . ?
Br3 Mn1 Mn2 Br1 56.48(4) . . . . ?
Mn2 Mn1 Mn2 Br1 -70(13) 3_655 . . . ?
Br1 Mn1 Mn2 Br2 -116.70(3) . . . . ?
Br1 Mn1 Mn2 Br2 63.30(3) 3_655 . . . ?
Br2 Mn1 Mn2 Br2 180.0 3_655 . . . ?
Br3 Mn1 Mn2 Br2 119.78(4) 3_655 . . . ?
Br3 Mn1 Mn2 Br2 -60.22(4) . . . . ?
Mn2 Mn1 Mn2 Br2 173(13) 3_655 . . . ?
O1 Mn2 O2 C2 -25.6(4) . . . . ?
O3 Mn2 O2 C2 -94.7(4) . . . . ?
Br3 Mn2 O2 C2 165.9(3) 3_655 . . . ?
Br1 Mn2 O2 C2 36.7(7) . . . . ?
Br2 Mn2 O2 C2 76.3(4) . . . . ?
Mn1 Mn2 O2 C2 112.6(3) . . . . ?
O1 Mn2 O2 C3 -157.5(4) . . . . ?
O3 Mn2 O2 C3 133.4(4) . . . . ?
Br3 Mn2 O2 C3 34.0(4) 3_655 . . . ?
Br1 Mn2 O2 C3 -95.2(6) . . . . ?
Br2 Mn2 O2 C3 -55.6(4) . . . . ?
Mn1 Mn2 O2 C3 -19.3(4) . . . . ?
O2 Mn2 O1 C1 -5.5(4) . . . . ?
O3 Mn2 O1 C1 97.2(4) . . . . ?
Br3 Mn2 O1 C1 49.9(7) 3_655 . . . ?
Br1 Mn2 O1 C1 -174.0(4) . . . . ?
Br2 Mn2 O1 C1 -87.8(4) . . . . ?
Mn1 Mn2 O1 C1 -133.5(3) . . . . ?
O2 Mn2 O1 C4 -133.1(4) . . . . ?
O3 Mn2 O1 C4 -30.5(3) . . . . ?
Br3 Mn2 O1 C4 -77.8(6) 3_655 . . . ?
Br1 Mn2 O1 C4 58.3(3) . . . . ?
Br2 Mn2 O1 C4 144.6(3) . . . . ?
Mn1 Mn2 O1 C4 98.8(3) . . . . ?
O2 Mn2 O3 C5 76.4(4) . . . . ?
O1 Mn2 O3 C5 5.5(4) . . . . ?
Br3 Mn2 O3 C5 175.2(4) 3_655 . . . ?
Br1 Mn2 O3 C5 -94.0(4) . . . . ?
Br2 Mn2 O3 C5 -26.7(10) . . . . ?
Mn1 Mn2 O3 C5 -131.9(4) . . . . ?
O2 Mn2 O3 C6 -104.3(4) . . . . ?
O1 Mn2 O3 C6 -175.3(5) . . . . ?
Br3 Mn2 O3 C6 -5.5(4) 3_655 . . . ?
Br1 Mn2 O3 C6 85.2(4) . . . . ?
Br2 Mn2 O3 C6 152.6(6) . . . . ?
Mn1 Mn2 O3 C6 47.4(5) . . . . ?
C4 O1 C1 C2 159.6(5) . . . . ?
Mn2 O1 C1 C2 33.5(5) . . . . ?
C1 O1 C4 C5 -75.5(6) . . . . ?
Mn2 O1 C4 C5 53.1(5) . . . . ?
C6 O3 C5 C4 -159.8(5) . . . . ?
Mn2 O3 C5 C4 19.6(6) . . . . ?
O1 C4 C5 O3 -46.7(6) . . . . ?
C2 O2 C3 C6 90.8(5) . . . 3_654 ?
Mn2 O2 C3 C6 -137.2(4) . . . 3_654 ?
C5 O3 C6 C3 -77.4(6) . . . 3_654 ?
Mn2 O3 C6 C3 103.3(5) . . . 3_654 ?
C3 O2 C2 C1 -170.0(4) . . . . ?
Mn2 O2 C2 C1 51.8(5) . . . . ?
O1 C1 C2 O2 -55.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.252
_exptl_crystal_preparation       Luminescent
