#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:53:29 +0100 (vie 25 de mar de 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006469
loop_
_publ_author_name
'Milios, Constantinos J.'
'Fabbiani, Francesca P. A.'
'Parsons, Simon'
'Murugesu, Muralee'
'Christou, George'
'Brechin, Euan K.'
_publ_section_title
;
 1,1,1-Tris(hydroxymethyl)propane in manganese carboxylate chemistry:
 synthesis, structure and magnetic properties of a mixed-valence
 [MnIII4MnII4] cluster featuring the novel
 [MnIII4MnII4(mu3-OR)6(mu2-OR)8]6+ core.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              351
_journal_page_last               356
_journal_paper_doi               10.1039/b511258c
_journal_year                    2006
_chemical_compound_source        'C. Milios/E. Brechin, Reaction CM122'
_chemical_formula_moiety         'C46 H88 Br4 Mn8 O24, 2(C2 H3 N)'
_chemical_formula_sum            'C50 H94 Br4 Mn8 N2 O24'
_chemical_formula_weight         1866.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-05-10
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                108.2590(10)
_cell_angle_beta                 97.2100(10)
_cell_angle_gamma                110.7390(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4048(2)
_cell_length_b                   12.8147(3)
_cell_length_c                   14.1353(3)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     1768.50(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS, PLATON, ENCIFER, XCIF'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36443
_diffrn_reflns_theta_full        27.779
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         1.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v 2001/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       blcok
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method 'Slow evaporation fo MeCN'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.51
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000415
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
92.9 154. 95.7 41.9 9.71
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1667
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1667
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5761
_reflns_number_total             9899
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      8.00
_oxford_refine_ls_scale          0.3428(4)
_oxford_structure_analysis_title 'eb0525 in P-1'
_cod_data_source_file            b511258c.txt
_cod_data_source_block           eb0525
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7006469
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C124 C 0.2693(5) 0.2514(4) -0.0133(3) 0.0288 1.0000 Uani . . . . . .
C224 C 0.2382(5) 0.2697(5) -0.1142(4) 0.0413 1.0000 Uani D . . . . .
C324 C 0.3509(7) 0.3606(7) -0.1276(5) 0.0530 1.0000 Uani . . . . . .
C4124 C 0.172(2) 0.3574(18) -0.0850(17) 0.065(6) 0.387(16) Uiso D . P 1 1 .
C4224 C 0.1120(9) 0.2850(11) -0.1256(9) 0.052(3) 0.613(16) Uiso D . P 1 2 .
C5124 C 0.1198(18) 0.1609(17) -0.1988(16) 0.082(8) 0.387(16) Uiso D . P 1 1 .
C5224 C 0.2138(9) 0.1498(7) -0.2060(6) 0.039(2) 0.613(16) Uiso D . P 1 2 .
Br4 Br 0.16169(6) -0.13201(5) 0.01701(5) 0.0431 1.0000 Uani . . . . . .
O21 O 0.4771(3) 0.5007(3) 0.2617(2) 0.0287 1.0000 Uani . . . . . .
O31 O 0.2663(3) 0.2796(3) 0.2277(2) 0.0263 1.0000 Uani . . . . . .
O41 O 0.3722(3) 0.4492(3) 0.4286(2) 0.0292 1.0000 Uani . . . . . .
C11 C 0.2555(5) 0.4783(5) 0.2826(4) 0.0320 1.0000 Uani . . . . . .
C21 C 0.3751(5) 0.5387(5) 0.2468(4) 0.0335 1.0000 Uani . . . . . .
C31 C 0.1860(5) 0.3428(4) 0.2196(3) 0.0284 1.0000 Uani . . . . . .
C41 C 0.2913(5) 0.5037(5) 0.3988(3) 0.0318 1.0000 Uani . . . . . .
C51 C 0.1592(6) 0.5367(6) 0.2697(4) 0.0413 1.0000 Uani . . . . . .
C61 C 0.1004(8) 0.5225(8) 0.1618(6) 0.0645 1.0000 Uani . . . . . .
O23 O 0.1363(4) 0.1972(4) 0.3922(3) 0.0379 1.0000 Uani . . . . . .
O33 O 0.4004(3) 0.2849(3) 0.4906(2) 0.0292 1.0000 Uani . . . . . .
O43 O 0.2945(4) 0.1164(3) 0.2821(2) 0.0300 1.0000 Uani . . . . . .
C13 C 0.2429(6) 0.0680(5) 0.4318(4) 0.0375 1.0000 Uani . . . . . .
C23 C 0.1195(6) 0.0889(6) 0.4117(5) 0.0455 1.0000 Uani . . . . . .
C33 C 0.3533(6) 0.1809(5) 0.5171(4) 0.0356 1.0000 Uani . . . . . .
C43 C 0.2840(6) 0.0324(5) 0.3317(4) 0.0382 1.0000 Uani . . . . . .
O22 O 0.5285(3) 0.3484(3) 0.3233(2) 0.0273 1.0000 Uani . . . . . .
O32 O 0.4236(3) 0.1778(3) 0.1245(2) 0.0286 1.0000 Uani . . . . . .
O42 O 0.6555(4) 0.3888(3) 0.1699(3) 0.0359 1.0000 Uani . . . . . .
C53 C 0.2059(7) -0.0380(6) 0.4690(5) 0.0491 1.0000 Uani . . . . . .
C63 C 0.3047(10) -0.0905(7) 0.4795(6) 0.0687 1.0000 Uani . . . . . .
C12 C 0.6404(5) 0.2261(5) 0.2341(4) 0.0335 1.0000 Uani . . . . . .
C22 C 0.6107(5) 0.2876(5) 0.3352(4) 0.0340 1.0000 Uani . . . . . .
C32 C 0.5118(5) 0.1312(5) 0.1543(4) 0.0320 1.0000 Uani . . . . . .
C42 C 0.7196(5) 0.3161(5) 0.1933(4) 0.0372 1.0000 Uani . . . . . .
C52 C 0.7181(6) 0.1549(6) 0.2565(4) 0.0412 1.0000 Uani . . . . . .
C62 C 0.8515(6) 0.2275(7) 0.3331(6) 0.0531 1.0000 Uani . . . . . .
Mn1 Mn 0.58158(8) 0.54072(7) 0.41211(5) 0.0289 1.0000 Uani . . . . . .
Mn2 Mn 0.45404(7) 0.33996(6) 0.18692(5) 0.0252 1.0000 Uani . . . . . .
Mn3 Mn 0.32985(7) 0.27796(6) 0.35904(5) 0.0259 1.0000 Uani . . . . . .
Mn4 Mn 0.22024(7) 0.08993(7) 0.12237(5) 0.0276 1.0000 Uani . . . . . .
Br1 Br 0.82231(6) 0.61279(5) 0.38678(4) 0.0408 1.0000 Uani . . . . . .
O12 O 0.3694(3) 0.3362(3) 0.0564(2) 0.0296 1.0000 Uani . . . . . .
O1 O 0.0188(4) 0.0544(4) 0.1247(3) 0.0368 1.0000 Uani D . . . . .
O14 O 0.1960(3) 0.1590(3) -0.0031(2) 0.0301 1.0000 Uani . . . . . .
C1 C 0.4458(8) 0.8203(7) 0.1846(5) 0.0582 1.0000 Uani D . . . . .
N1 N 0.4612(9) 0.8506(7) 0.2712(5) 0.0717 1.0000 Uani . . . . . .
C211 C 0.398(2) 0.7561(17) 0.0730(6) 0.061(5) 0.54(3) Uiso D . P 2 1 .
C212 C 0.4523(17) 0.8057(16) 0.0791(8) 0.042(4) 0.46(3) Uiso D . P 2 2 .
H3241 H 0.3252 0.3687 -0.1943 0.0641 1.0000 Uiso . . . . . .
H3242 H 0.3802 0.4403 -0.0690 0.0641 1.0000 Uiso . . . . . .
H3243 H 0.4236 0.3341 -0.1286 0.0641 1.0000 Uiso . . . . . .
H211 H 0.4112 0.6280 0.2861 0.0415 1.0000 Uiso . . . . . .
H212 H 0.3452 0.5197 0.1714 0.0415 1.0000 Uiso . . . . . .
H311 H 0.1083 0.3089 0.2445 0.0346 1.0000 Uiso . . . . . .
H312 H 0.1570 0.3294 0.1453 0.0346 1.0000 Uiso . . . . . .
H411 H 0.3381 0.5932 0.4374 0.0377 1.0000 Uiso . . . . . .
H412 H 0.2087 0.4728 0.4190 0.0377 1.0000 Uiso . . . . . .
H511 H 0.2065 0.6253 0.3122 0.0517 1.0000 Uiso . . . . . .
H512 H 0.0855 0.5004 0.2977 0.0517 1.0000 Uiso . . . . . .
H611 H 0.0407 0.5642 0.1651 0.0867 1.0000 Uiso . . . . . .
H612 H 0.1714 0.5596 0.1319 0.0867 1.0000 Uiso . . . . . .
H613 H 0.0504 0.4347 0.1174 0.0867 1.0000 Uiso . . . . . .
H231 H 0.0846 0.0939 0.4736 0.0498 1.0000 Uiso . . . . . .
H232 H 0.0547 0.0177 0.3500 0.0498 1.0000 Uiso . . . . . .
H331 H 0.3205 0.2030 0.5796 0.0412 1.0000 Uiso . . . . . .
H332 H 0.4277 0.1599 0.5339 0.0412 1.0000 Uiso . . . . . .
H431 H 0.3705 0.0297 0.3483 0.0455 1.0000 Uiso . . . . . .
H432 H 0.2180 -0.0495 0.2831 0.0455 1.0000 Uiso . . . . . .
H531 H 0.1896 -0.0087 0.5382 0.0582 1.0000 Uiso . . . . . .
H532 H 0.1239 -0.1049 0.4185 0.0582 1.0000 Uiso . . . . . .
H631 H 0.2698 -0.1580 0.5038 0.0870 1.0000 Uiso . . . . . .
H632 H 0.3876 -0.0261 0.5306 0.0870 1.0000 Uiso . . . . . .
H633 H 0.3218 -0.1223 0.4108 0.0870 1.0000 Uiso . . . . . .
H221 H 0.6948 0.3483 0.3868 0.0425 1.0000 Uiso . . . . . .
H222 H 0.5663 0.2242 0.3616 0.0425 1.0000 Uiso . . . . . .
H321 H 0.5330 0.0889 0.0909 0.0387 1.0000 Uiso . . . . . .
H322 H 0.4673 0.0719 0.1843 0.0387 1.0000 Uiso . . . . . .
H421 H 0.8043 0.3717 0.2463 0.0457 1.0000 Uiso . . . . . .
H422 H 0.7362 0.2707 0.1285 0.0457 1.0000 Uiso . . . . . .
H521 H 0.7299 0.1094 0.1894 0.0531 1.0000 Uiso . . . . . .
H522 H 0.6643 0.0964 0.2837 0.0531 1.0000 Uiso . . . . . .
H621 H 0.8912 0.1713 0.3407 0.0669 1.0000 Uiso . . . . . .
H622 H 0.9084 0.2858 0.3073 0.0669 1.0000 Uiso . . . . . .
H623 H 0.8428 0.2729 0.4016 0.0669 1.0000 Uiso . . . . . .
H1 H -0.044(6) -0.013(5) 0.096(6) 0.0540 1.0000 Uiso D . . . . .
H2 H -0.005(7) 0.100(6) 0.104(6) 0.0540 1.0000 Uiso D . . . . .
H4124 H 0.1469 0.3768 -0.1457 0.0781 0.387(16) Uiso . . P 1 1 .
H4125 H 0.2338 0.4342 -0.0261 0.0781 0.387(16) Uiso . . P 1 1 .
H4126 H 0.0923 0.3193 -0.0636 0.0781 0.387(16) Uiso . . P 1 1 .
H4224 H 0.0912 0.2971 -0.1911 0.0624 0.613(16) Uiso . . P 1 2 .
H4225 H 0.1212 0.3572 -0.0655 0.0624 0.613(16) Uiso . . P 1 2 .
H4226 H 0.0399 0.2112 -0.1273 0.0624 0.613(16) Uiso . . P 1 2 .
H5124 H 0.1059 0.1795 -0.2621 0.0977 0.387(16) Uiso . . P 1 1 .
H5125 H 0.1379 0.0872 -0.2167 0.0977 0.387(16) Uiso . . P 1 1 .
H5126 H 0.0407 0.1467 -0.1729 0.0977 0.387(16) Uiso . . P 1 1 .
H5224 H 0.1935 0.1586 -0.2731 0.0467 0.613(16) Uiso . . P 1 2 .
H5225 H 0.2940 0.1341 -0.1990 0.0467 0.613(16) Uiso . . P 1 2 .
H5226 H 0.1394 0.0807 -0.2038 0.0467 0.613(16) Uiso . . P 1 2 .
H2111 H 0.4562 0.8032 0.0389 0.0744 0.54(3) Uiso . . P 2 1 .
H2112 H 0.3077 0.7471 0.0489 0.0744 0.54(3) Uiso . . P 2 1 .
H2113 H 0.3992 0.6744 0.0532 0.0744 0.54(3) Uiso . . P 2 1 .
H2121 H 0.3784 0.7303 0.0291 0.0500 0.46(3) Uiso . . P 2 2 .
H2122 H 0.4468 0.8772 0.0659 0.0500 0.46(3) Uiso . . P 2 2 .
H2123 H 0.5366 0.8030 0.0699 0.0500 0.46(3) Uiso . . P 2 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C224 . C124 . O12 . 115.8(4) yes
C224 . C124 . O14 . 119.7(4) yes
O12 . C124 . O14 . 124.4(4) yes
C124 . C224 . C324 . 112.9(4) yes
C124 . C224 . C4124 . 102.2(9) yes
C324 . C224 . C4124 . 92.8(10) yes
C124 . C224 . C5124 . 113.8(11) yes
C324 . C224 . C5124 . 128.4(11) yes
C4124 . C224 . C5124 . 97.6(14) yes
C124 . C224 . C324 . 112.9(4) yes
C124 . C224 . C4224 . 109.2(6) yes
C324 . C224 . C4224 . 117.3(6) yes
C124 . C224 . C5224 . 107.3(5) yes
C324 . C224 . C5224 . 102.5(6) yes
C4224 . C224 . C5224 . 106.9(7) yes
C224 . C324 . H3241 . 109.4 no
C224 . C324 . H3242 . 109.5 no
H3241 . C324 . H3242 . 109.5 no
C224 . C324 . H3243 . 109.5 no
H3241 . C324 . H3243 . 109.5 no
H3242 . C324 . H3243 . 109.5 no
C224 . C4124 . H4124 . 109.7 no
C224 . C4124 . H4125 . 109.5 no
H4124 . C4124 . H4125 . 109.1 no
C224 . C4124 . H4126 . 109.8 no
H4124 . C4124 . H4126 . 109.5 no
H4125 . C4124 . H4126 . 109.2 no
C224 . C4224 . H4224 . 109.6 no
C224 . C4224 . H4225 . 109.5 no
H4224 . C4224 . H4225 . 109.3 no
C224 . C4224 . H4226 . 109.6 no
H4224 . C4224 . H4226 . 109.5 no
H4225 . C4224 . H4226 . 109.3 no
C224 . C5124 . H5124 . 109.1 no
C224 . C5124 . H5125 . 109.4 no
H5124 . C5124 . H5125 . 109.1 no
C224 . C5124 . H5126 . 109.7 no
H5124 . C5124 . H5126 . 109.6 no
H5125 . C5124 . H5126 . 109.9 no
C224 . C5224 . H5224 . 109.5 no
C224 . C5224 . H5225 . 109.3 no
H5224 . C5224 . H5225 . 109.4 no
C224 . C5224 . H5226 . 109.5 no
H5224 . C5224 . H5226 . 109.7 no
H5225 . C5224 . H5226 . 109.4 no
C21 . O21 . Mn1 . 120.5(3) yes
C21 . O21 . Mn2 . 121.4(3) yes
Mn1 . O21 . Mn2 . 103.43(15) yes
C31 . O31 . Mn2 . 117.9(3) yes
C31 . O31 . Mn3 . 119.5(3) yes
Mn2 . O31 . Mn3 . 98.33(13) yes
C31 . O31 . Mn4 . 124.9(3) yes
Mn2 . O31 . Mn4 . 88.56(12) yes
Mn3 . O31 . Mn4 . 100.86(14) yes
Mn1 2_666 O41 . C41 . 120.9(3) yes
Mn1 2_666 O41 . Mn1 . 100.32(13) yes
C41 . O41 . Mn1 . 110.8(3) yes
Mn1 2_666 O41 . Mn3 . 97.13(14) yes
C41 . O41 . Mn3 . 122.0(3) yes
Mn1 . O41 . Mn3 . 102.19(14) yes
C21 . C11 . C31 . 111.9(4) yes
C21 . C11 . C41 . 112.1(4) yes
C31 . C11 . C41 . 110.4(4) yes
C21 . C11 . C51 . 108.5(4) yes
C31 . C11 . C51 . 108.8(4) yes
C41 . C11 . C51 . 104.9(4) yes
C11 . C21 . O21 . 114.9(4) yes
C11 . C21 . H211 . 108.1 no
O21 . C21 . H211 . 108.1 no
C11 . C21 . H212 . 108.0 no
O21 . C21 . H212 . 108.1 no
H211 . C21 . H212 . 109.5 no
C11 . C31 . O31 . 113.3(4) yes
C11 . C31 . H311 . 108.5 no
O31 . C31 . H311 . 108.5 no
C11 . C31 . H312 . 108.5 no
O31 . C31 . H312 . 108.5 no
H311 . C31 . H312 . 109.4 no
C11 . C41 . O41 . 115.1(4) yes
C11 . C41 . H411 . 108.1 no
O41 . C41 . H411 . 108.0 no
C11 . C41 . H412 . 108.0 no
O41 . C41 . H412 . 108.0 no
H411 . C41 . H412 . 109.5 no
C11 . C51 . C61 . 118.1(5) yes
C11 . C51 . H511 . 107.4 no
C61 . C51 . H511 . 107.3 no
C11 . C51 . H512 . 107.2 no
C61 . C51 . H512 . 107.2 no
H511 . C51 . H512 . 109.4 no
C51 . C61 . H611 . 109.4 no
C51 . C61 . H612 . 109.4 no
H611 . C61 . H612 . 109.4 no
C51 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 109.5 no
H612 . C61 . H613 . 109.5 no
C23 . O23 . Mn3 . 111.7(3) yes
Mn1 2_666 O33 . C33 . 122.5(3) yes
Mn1 2_666 O33 . Mn3 . 100.64(15) yes
C33 . O33 . Mn3 . 120.9(3) yes
C43 . O43 . Mn3 . 120.8(3) yes
C43 . O43 . Mn4 . 132.0(3) yes
Mn3 . O43 . Mn4 . 104.41(15) yes
C23 . C13 . C33 . 110.9(5) yes
C23 . C13 . C43 . 110.1(4) yes
C33 . C13 . C43 . 111.0(5) yes
C23 . C13 . C53 . 105.8(5) yes
C33 . C13 . C53 . 109.3(4) yes
C43 . C13 . C53 . 109.6(5) yes
C13 . C23 . O23 . 115.6(5) yes
C13 . C23 . H231 . 107.9 no
O23 . C23 . H231 . 108.0 no
C13 . C23 . H232 . 107.8 no
O23 . C23 . H232 . 108.0 no
H231 . C23 . H232 . 109.5 no
C13 . C33 . O33 . 114.8(4) yes
C13 . C33 . H331 . 108.1 no
O33 . C33 . H331 . 108.1 no
C13 . C33 . H332 . 108.1 no
O33 . C33 . H332 . 108.1 no
H331 . C33 . H332 . 109.5 no
C13 . C43 . O43 . 112.4(4) yes
C13 . C43 . H431 . 108.7 no
O43 . C43 . H431 . 108.8 no
C13 . C43 . H432 . 108.8 no
O43 . C43 . H432 . 108.8 no
H431 . C43 . H432 . 109.4 no
C22 . O22 . Mn1 . 124.2(3) yes
C22 . O22 . Mn2 . 121.0(3) yes
Mn1 . O22 . Mn2 . 98.35(14) yes
C22 . O22 . Mn3 . 116.8(3) yes
Mn1 . O22 . Mn3 . 95.73(12) yes
Mn2 . O22 . Mn3 . 94.21(13) yes
C32 . O32 . Mn2 . 122.5(3) yes
C32 . O32 . Mn4 . 118.8(3) yes
Mn2 . O32 . Mn4 . 100.44(15) yes
C42 . O42 . Mn2 . 115.6(3) yes
C13 . C53 . C63 . 117.0(6) yes
C13 . C53 . H531 . 107.5 no
C63 . C53 . H531 . 107.6 no
C13 . C53 . H532 . 107.5 no
C63 . C53 . H532 . 107.6 no
H531 . C53 . H532 . 109.5 no
C53 . C63 . H631 . 109.5 no
C53 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.5 no
C53 . C63 . H633 . 109.5 no
H631 . C63 . H633 . 109.4 no
H632 . C63 . H633 . 109.4 no
C22 . C12 . C32 . 109.0(4) yes
C22 . C12 . C42 . 112.5(4) yes
C32 . C12 . C42 . 112.1(4) yes
C22 . C12 . C52 . 108.1(4) yes
C32 . C12 . C52 . 106.0(4) yes
C42 . C12 . C52 . 108.8(5) yes
C12 . C22 . O22 . 113.9(4) yes
C12 . C22 . H221 . 108.4 no
O22 . C22 . H221 . 108.4 no
C12 . C22 . H222 . 108.3 no
O22 . C22 . H222 . 108.3 no
H221 . C22 . H222 . 109.4 no
C12 . C32 . O32 . 115.2(4) yes
C12 . C32 . H321 . 108.0 no
O32 . C32 . H321 . 108.0 no
C12 . C32 . H322 . 108.0 no
O32 . C32 . H322 . 108.0 no
H321 . C32 . H322 . 109.5 no
C12 . C42 . O42 . 113.5(4) yes
C12 . C42 . H421 . 108.5 no
O42 . C42 . H421 . 108.5 no
C12 . C42 . H422 . 108.5 no
O42 . C42 . H422 . 108.4 no
H421 . C42 . H422 . 109.4 no
C12 . C52 . C62 . 117.3(5) yes
C12 . C52 . H521 . 107.5 no
C62 . C52 . H521 . 107.5 no
C12 . C52 . H522 . 107.4 no
C62 . C52 . H522 . 107.4 no
H521 . C52 . H522 . 109.4 no
C52 . C62 . H621 . 109.5 no
C52 . C62 . H622 . 109.4 no
H621 . C62 . H622 . 109.5 no
C52 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
O41 2_666 Mn1 . O22 . 101.14(12) yes
O41 2_666 Mn1 . O33 2_666 74.18(12) yes
O22 . Mn1 . O33 2_666 168.53(14) yes
O41 2_666 Mn1 . O21 . 161.74(14) yes
O22 . Mn1 . O21 . 73.55(12) yes
O33 2_666 Mn1 . O21 . 107.55(12) yes
O41 2_666 Mn1 . O41 . 79.68(13) yes
O22 . Mn1 . O41 . 78.00(12) yes
O33 2_666 Mn1 . O41 . 90.77(13) yes
O21 . Mn1 . O41 . 82.12(13) yes
O41 2_666 Mn1 . Mn3 2_666 38.37(9) yes
O22 . Mn1 . Mn3 2_666 139.51(9) yes
O33 2_666 Mn1 . Mn3 2_666 36.70(8) yes
O21 . Mn1 . Mn3 2_666 143.63(10) yes
O41 . Mn1 . Mn3 2_666 90.32(8) yes
O41 2_666 Mn1 . Mn1 2_666 41.29(10) yes
O22 . Mn1 . Mn1 2_666 89.00(9) yes
O33 2_666 Mn1 . Mn1 2_666 80.61(10) yes
O21 . Mn1 . Mn1 2_666 120.50(11) yes
O41 . Mn1 . Mn1 2_666 38.39(8) yes
O41 2_666 Mn1 . Mn2 . 138.08(9) yes
O22 . Mn1 . Mn2 . 38.00(8) yes
O33 2_666 Mn1 . Mn2 . 143.26(9) yes
O21 . Mn1 . Mn2 . 35.93(9) yes
O41 . Mn1 . Mn2 . 81.59(8) yes
O41 2_666 Mn1 . Mn3 . 86.96(10) yes
O22 . Mn1 . Mn3 . 43.41(9) yes
O33 2_666 Mn1 . Mn3 . 125.22(10) yes
O21 . Mn1 . Mn3 . 77.23(10) yes
O41 . Mn1 . Mn3 . 34.72(8) yes
O41 2_666 Mn1 . Br1 . 99.06(10) yes
O22 . Mn1 . Br1 . 93.91(10) yes
O33 2_666 Mn1 . Br1 . 97.17(10) yes
O21 . Mn1 . Br1 . 98.73(10) yes
O41 . Mn1 . Br1 . 171.32(9) yes
Mn3 2_666 Mn1 . Mn1 2_666 60.58(2) yes
Mn3 2_666 Mn1 . Mn2 . 171.89(4) yes
Mn1 2_666 Mn1 . Mn2 . 111.82(4) yes
Mn3 2_666 Mn1 . Mn3 . 114.80(3) yes
Mn1 2_666 Mn1 . Mn3 . 54.22(2) yes
Mn2 . Mn1 . Mn3 . 57.68(2) yes
Mn3 2_666 Mn1 . Br1 . 93.94(3) yes
Mn1 2_666 Mn1 . Br1 . 139.68(4) yes
Mn2 . Mn1 . Br1 . 94.00(3) yes
Mn3 . Mn1 . Br1 . 136.93(3) yes
O31 . Mn2 . O42 . 168.68(12) yes
O31 . Mn2 . O22 . 84.38(13) yes
O42 . Mn2 . O22 . 85.01(14) yes
O31 . Mn2 . Mn1 . 88.88(8) yes
O42 . Mn2 . Mn1 . 86.18(10) yes
O22 . Mn2 . Mn1 . 43.65(10) yes
O31 . Mn2 . O21 . 86.79(14) yes
O42 . Mn2 . O21 . 96.01(15) yes
O22 . Mn2 . O21 . 83.85(14) yes
Mn1 . Mn2 . O21 . 40.65(10) yes
O31 . Mn2 . O32 . 88.33(14) yes
O42 . Mn2 . O32 . 88.06(15) yes
O22 . Mn2 . O32 . 91.87(14) yes
Mn1 . Mn2 . O32 . 135.47(10) yes
O21 . Mn2 . O32 . 173.80(15) yes
O31 . Mn2 . Mn3 . 37.20(8) yes
O42 . Mn2 . Mn3 . 131.92(10) yes
O22 . Mn2 . Mn3 . 47.23(10) yes
Mn1 . Mn2 . Mn3 . 64.24(2) yes
O21 . Mn2 . Mn3 . 85.47(11) yes
O31 . Mn2 . Mn4 . 46.02(8) yes
O42 . Mn2 . Mn4 . 131.54(10) yes
O22 . Mn2 . Mn4 . 95.61(11) yes
Mn1 . Mn2 . Mn4 . 126.09(3) yes
O21 . Mn2 . Mn4 . 132.33(11) yes
O31 . Mn2 . O12 . 91.62(13) yes
O42 . Mn2 . O12 . 99.16(14) yes
O22 . Mn2 . O12 . 175.08(15) yes
Mn1 . Mn2 . O12 . 133.62(10) yes
O21 . Mn2 . O12 . 93.07(14) yes
O32 . Mn2 . Mn3 . 88.33(11) yes
O32 . Mn2 . Mn4 . 43.50(11) yes
Mn3 . Mn2 . Mn4 . 61.85(2) yes
O32 . Mn2 . O12 . 90.89(14) yes
Mn3 . Mn2 . O12 . 128.82(11) yes
Mn4 . Mn2 . O12 . 83.61(11) yes
O23 . Mn3 . O22 . 176.21(13) yes
O23 . Mn3 . Mn1 2_666 85.01(10) yes
O22 . Mn3 . Mn1 2_666 96.70(8) yes
O23 . Mn3 . Mn2 . 142.33(10) yes
O22 . Mn3 . Mn2 . 38.56(8) yes
Mn1 2_666 Mn3 . Mn2 . 123.18(3) yes
O23 . Mn3 . O41 . 99.73(15) yes
O22 . Mn3 . O41 . 83.81(14) yes
Mn1 2_666 Mn3 . O41 . 44.50(10) yes
Mn2 . Mn3 . O41 . 88.13(11) yes
O23 . Mn3 . O31 . 98.20(14) yes
O22 . Mn3 . O31 . 82.98(13) yes
Mn1 2_666 Mn3 . O31 . 135.30(10) yes
Mn2 . Mn3 . O31 . 44.48(10) yes
O41 . Mn3 . O31 . 91.49(13) yes
O23 . Mn3 . O33 . 84.31(15) yes
O22 . Mn3 . O33 . 94.64(14) yes
Mn1 2_666 Mn3 . O33 . 42.66(10) yes
Mn2 . Mn3 . O33 . 133.20(12) yes
O41 . Mn3 . O33 . 86.06(14) yes
O23 . Mn3 . O43 . 84.18(16) yes
O22 . Mn3 . O43 . 92.37(14) yes
Mn1 2_666 Mn3 . O43 . 139.96(10) yes
Mn2 . Mn3 . O43 . 86.64(11) yes
O41 . Mn3 . O43 . 174.75(15) yes
O23 . Mn3 . Mn1 . 142.56(10) yes
O22 . Mn3 . Mn1 . 40.86(8) yes
Mn1 2_666 Mn3 . Mn1 . 65.20(3) yes
Mn2 . Mn3 . Mn1 . 58.08(2) yes
O41 . Mn3 . Mn1 . 43.09(11) yes
O31 . Mn3 . O33 . 176.77(16) yes
O31 . Mn3 . O43 . 84.44(14) yes
O33 . Mn3 . O43 . 97.87(14) yes
O31 . Mn3 . Mn1 . 88.82(11) yes
O33 . Mn3 . Mn1 . 87.95(11) yes
O43 . Mn3 . Mn1 . 133.22(12) yes
Br4 . Mn4 . O43 . 105.02(9) yes
Br4 . Mn4 . O32 . 102.52(9) yes
O43 . Mn4 . O32 . 85.92(13) yes
Br4 . Mn4 . O31 . 174.38(9) yes
O43 . Mn4 . O31 . 70.27(12) yes
O32 . Mn4 . O31 . 80.47(12) yes
Br4 . Mn4 . Mn2 . 138.20(4) yes
O43 . Mn4 . Mn2 . 82.32(10) yes
O32 . Mn4 . Mn2 . 36.06(9) yes
O31 . Mn4 . Mn2 . 45.42(9) yes
Br4 . Mn4 . O1 . 92.60(11) yes
O43 . Mn4 . O1 . 97.81(14) yes
O32 . Mn4 . O1 . 162.98(15) yes
O31 . Mn4 . O1 . 85.16(14) yes
Mn2 . Mn4 . O1 . 127.73(11) yes
Br4 . Mn4 . O14 . 101.37(9) yes
O43 . Mn4 . O14 . 152.33(13) yes
O32 . Mn4 . O14 . 80.37(13) yes
O31 . Mn4 . O14 . 83.76(12) yes
Mn2 . Mn4 . O14 . 72.44(9) yes
O1 . Mn4 . O14 . 89.09(14) yes
Mn2 . O12 . C124 . 128.7(3) yes
Mn4 . O1 . H1 . 125(5) no
Mn4 . O1 . H2 . 111(5) no
H1 . O1 . H2 . 105(7) no
Mn4 . O14 . C124 . 130.2(3) yes
N1 . C1 . C211 . 165.6(13) yes
N1 . C1 . C212 . 167.2(12) yes
C1 . C211 . H2111 . 109.2 no
C1 . C211 . H2112 . 110.2 no
H2111 . C211 . H2112 . 109.3 no
C1 . C211 . H2113 . 109.7 no
H2111 . C211 . H2113 . 108.7 no
H2112 . C211 . H2113 . 109.8 no
C1 . C212 . H2121 . 110.0 no
C1 . C212 . H2122 . 109.0 no
H2121 . C212 . H2122 . 109.0 no
C1 . C212 . H2123 . 109.8 no
H2121 . C212 . H2123 . 110.2 no
H2122 . C212 . H2123 . 108.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C124 . C224 . 1.535(7) yes
C124 . O12 . 1.275(6) yes
C124 . O14 . 1.248(6) yes
C224 . C324 . 1.478(9) yes
C224 . C4124 . 1.549(7) yes
C224 . C5124 . 1.553(7) yes
C224 . C324 . 1.478(9) yes
C224 . C4224 . 1.515(6) yes
C224 . C5224 . 1.574(6) yes
C324 . H3241 . 1.000 no
C324 . H3242 . 1.000 no
C324 . H3243 . 1.000 no
C4124 . H4124 . 1.000 no
C4124 . H4125 . 1.004 no
C4124 . H4126 . 0.999 no
C4224 . H4224 . 1.000 no
C4224 . H4225 . 1.002 no
C4224 . H4226 . 1.000 no
C5124 . H5124 . 1.004 no
C5124 . H5125 . 1.000 no
C5124 . H5126 . 0.994 no
C5224 . H5224 . 0.998 no
C5224 . H5225 . 1.003 no
C5224 . H5226 . 0.999 no
Br4 . Mn4 . 2.5504(9) yes
O21 . C21 . 1.428(6) yes
O21 . Mn1 . 2.110(3) yes
O21 . Mn2 . 1.900(3) yes
O31 . C31 . 1.436(5) yes
O31 . Mn2 . 2.221(4) yes
O31 . Mn3 . 1.916(3) yes
O31 . Mn4 . 2.244(3) yes
O41 . Mn1 2_666 2.199(3) yes
O41 . C41 . 1.436(6) yes
O41 . Mn1 . 2.336(4) yes
O41 . Mn3 . 1.948(3) yes
C11 . C21 . 1.545(8) yes
C11 . C31 . 1.521(7) yes
C11 . C41 . 1.540(6) yes
C11 . C51 . 1.555(7) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C51 . C61 . 1.514(9) yes
C51 . H511 . 0.999 no
C51 . H512 . 1.001 no
C61 . H611 . 1.001 no
C61 . H612 . 1.000 no
C61 . H613 . 0.999 no
O23 . C23 . 1.450(8) yes
O23 . Mn3 . 2.260(4) yes
O33 . Mn1 2_666 2.147(3) yes
O33 . C33 . 1.436(6) yes
O33 . Mn3 . 1.893(3) yes
O43 . C43 . 1.438(6) yes
O43 . Mn3 . 1.876(3) yes
O43 . Mn4 . 2.184(3) yes
C13 . C23 . 1.532(9) yes
C13 . C33 . 1.539(7) yes
C13 . C43 . 1.532(8) yes
C13 . C53 . 1.548(8) yes
C23 . H231 . 0.999 no
C23 . H232 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C43 . H431 . 1.001 no
C43 . H432 . 1.000 no
O22 . C22 . 1.440(6) yes
O22 . Mn1 . 2.198(3) yes
O22 . Mn2 . 1.960(3) yes
O22 . Mn3 . 2.309(4) yes
O32 . C32 . 1.422(6) yes
O32 . Mn2 . 1.866(3) yes
O32 . Mn4 . 2.181(4) yes
O42 . C42 . 1.458(6) yes
O42 . Mn2 . 2.224(4) yes
C53 . C63 . 1.516(12) yes
C53 . H531 . 0.999 no
C53 . H532 . 1.000 no
C63 . H631 . 1.000 no
C63 . H632 . 0.999 no
C63 . H633 . 1.001 no
C12 . C22 . 1.543(7) yes
C12 . C32 . 1.538(7) yes
C12 . C42 . 1.514(8) yes
C12 . C52 . 1.548(7) yes
C22 . H221 . 0.999 no
C22 . H222 . 1.001 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.001 no
C52 . C62 . 1.519(9) yes
C52 . H521 . 1.000 no
C52 . H522 . 1.001 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 0.999 no
Mn1 . Mn3 2_666 3.1130(9) yes
Mn1 . Mn1 2_666 3.4835(16) yes
Mn1 . Mn2 . 3.1501(9) yes
Mn1 . Mn3 . 3.3426(11) yes
Mn1 . Br1 . 2.6790(10) yes
Mn2 . Mn3 . 3.1362(10) yes
Mn2 . Mn4 . 3.1169(11) yes
Mn2 . O12 . 1.950(3) yes
Mn4 . O1 . 2.185(4) yes
Mn4 . O14 . 2.245(3) yes
O1 . H1 . 0.83(4) no
O1 . H2 . 0.83(4) no
C1 . N1 . 1.132(8) yes
C1 . C211 . 1.454(6) yes
C1 . N1 . 1.132(8) yes
C1 . C212 . 1.458(6) yes
C211 . H2111 . 1.008 no
C211 . H2112 . 0.994 no
C211 . H2113 . 1.002 no
C212 . H2121 . 0.994 no
C212 . H2122 . 1.011 no
C212 . H2123 . 0.997 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1 . H1 . O14 2_555 166.6 0.832 1.957 2.773 yes
